Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385849/Gau-941889.inp" -scrdir="/scratch/webmo-1704971/385849/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 941890. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- CHBr3 bromoform --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Br 1 B1 Br 1 B2 2 A1 Br 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.91 B2 1.91 B3 1.91 B4 1.09 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.91 estimate D2E/DX2 ! ! R2 R(1,3) 1.91 estimate D2E/DX2 ! ! R3 R(1,4) 1.91 estimate D2E/DX2 ! ! R4 R(1,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.910000 3 35 0 1.800765 0.000000 -0.636667 4 35 0 -0.900383 1.559508 -0.636667 5 1 0 -0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.910000 0.000000 3 Br 1.910000 3.119017 0.000000 4 Br 1.910000 3.119017 3.119017 0.000000 5 H 1.090000 2.494821 2.494821 2.494821 0.000000 Stoichiometry CHBr3 Framework group C3V[C3(CH),3SGV(Br)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.587143 2 35 0 -0.000000 1.800765 -0.049524 3 35 0 1.559508 -0.900383 -0.049524 4 35 0 -1.559508 -0.900383 -0.049524 5 1 0 0.000000 0.000000 1.677143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912551 1.2912551 0.6582696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 192 basis functions, 350 primitive gaussians, 206 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 823.2359949265 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 9.35D-04 NBF= 114 78 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 114 78 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=257662895. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7761.12469567 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.84027-482.84027-482.84027 -62.49488 -62.49488 Alpha occ. eigenvalues -- -62.49488 -56.31494 -56.31494 -56.31494 -56.31057 Alpha occ. eigenvalues -- -56.31057 -56.31057 -56.31055 -56.31055 -56.31054 Alpha occ. eigenvalues -- -10.33904 -8.71395 -8.71395 -8.71395 -6.54608 Alpha occ. eigenvalues -- -6.54608 -6.54608 -6.53184 -6.53184 -6.53184 Alpha occ. eigenvalues -- -6.53180 -6.53179 -6.53179 -2.65622 -2.65622 Alpha occ. eigenvalues -- -2.65622 -2.65210 -2.65209 -2.65209 -2.65207 Alpha occ. eigenvalues -- -2.65205 -2.65205 -2.64074 -2.64073 -2.64073 Alpha occ. eigenvalues -- -2.64073 -2.64073 -2.64071 -0.90228 -0.79837 Alpha occ. eigenvalues -- -0.79837 -0.64817 -0.49586 -0.45184 -0.45184 Alpha occ. eigenvalues -- -0.33417 -0.33417 -0.31440 -0.30274 -0.30274 Alpha occ. eigenvalues -- -0.28553 Alpha virt. eigenvalues -- -0.07489 -0.02666 -0.02666 -0.00620 0.02694 Alpha virt. eigenvalues -- 0.03114 0.03114 0.06119 0.06119 0.06543 Alpha virt. eigenvalues -- 0.06652 0.06652 0.09098 0.09542 0.10175 Alpha virt. eigenvalues -- 0.10175 0.12091 0.12091 0.13326 0.20623 Alpha virt. eigenvalues -- 0.23979 0.23979 0.26492 0.31033 0.32112 Alpha virt. eigenvalues -- 0.32112 0.32474 0.32474 0.34726 0.34811 Alpha virt. eigenvalues -- 0.34811 0.38536 0.38670 0.39576 0.40216 Alpha virt. eigenvalues -- 0.40216 0.43525 0.43525 0.44380 0.44380 Alpha virt. eigenvalues -- 0.53407 0.53407 0.55626 0.60489 0.61040 Alpha virt. eigenvalues -- 0.62377 0.62377 0.72966 0.83202 0.84493 Alpha virt. eigenvalues -- 0.84493 0.89074 0.89074 0.96255 1.14813 Alpha virt. eigenvalues -- 1.14813 1.16666 1.68139 1.68139 1.75266 Alpha virt. eigenvalues -- 1.79123 1.79123 1.82763 1.82763 1.83526 Alpha virt. eigenvalues -- 1.84826 1.86527 1.86527 1.88383 1.88383 Alpha virt. eigenvalues -- 1.93808 1.98420 1.98621 1.98621 1.98712 Alpha virt. eigenvalues -- 2.00952 2.00952 2.04517 2.08389 2.08389 Alpha virt. eigenvalues -- 2.18047 2.18047 2.18484 2.32375 2.78557 Alpha virt. eigenvalues -- 2.88779 2.88779 3.01280 3.36157 3.36157 Alpha virt. eigenvalues -- 3.49556 3.49556 3.77088 6.14059 6.16959 Alpha virt. eigenvalues -- 6.16959 6.17735 6.17735 6.19430 6.22062 Alpha virt. eigenvalues -- 6.22062 6.24936 6.26863 6.26863 6.30480 Alpha virt. eigenvalues -- 6.31862 6.31862 6.32372 6.68302 6.76335 Alpha virt. eigenvalues -- 6.76335 7.54371 7.54775 7.54775 7.56427 Alpha virt. eigenvalues -- 7.56892 7.56892 7.67714 7.67714 7.77948 Alpha virt. eigenvalues -- 23.58776 47.95503 47.95661 47.95661 289.75223 Alpha virt. eigenvalues -- 289.75285 289.75285 289.76583 289.77671 289.77671 Alpha virt. eigenvalues -- 289.92916 289.92916 290.054041020.762321020.76307 Alpha virt. eigenvalues -- 1020.76307 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.185733 0.281406 0.281406 0.281406 0.411383 2 Br 0.281406 34.856838 -0.087431 -0.087431 -0.044300 3 Br 0.281406 -0.087431 34.856838 -0.087431 -0.044300 4 Br 0.281406 -0.087431 -0.087431 34.856838 -0.044300 5 H 0.411383 -0.044300 -0.044300 -0.044300 0.522929 Mulliken charges: 1 1 C -0.441335 2 Br 0.080916 3 Br 0.080916 4 Br 0.080916 5 H 0.198587 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.242749 2 Br 0.080916 3 Br 0.080916 4 Br 0.080916 Electronic spatial extent (au): = 1369.3640 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.8716 Tot= 0.8716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1440 YY= -61.1440 ZZ= -59.4311 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5710 YY= -0.5710 ZZ= 1.1420 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 6.7965 ZZZ= 0.0144 XYY= 0.0000 XXY= -6.7965 XXZ= -6.4318 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.4318 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -581.8154 YYYY= -581.8154 ZZZZ= -89.2154 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -7.0452 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -193.9385 XXZZ= -118.7940 YYZZ= -118.7940 XXYZ= 7.0452 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 8.232359949265D+02 E-N=-2.019502070934D+04 KE= 7.752755075650D+03 Symmetry A' KE= 4.802781638157D+03 Symmetry A" KE= 2.949973437493D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003227756 -0.005590637 -0.002282368 2 35 -0.003378823 -0.005852293 0.019460746 3 35 0.017221493 -0.005852293 -0.009672500 4 35 -0.013678981 0.011988104 -0.009672500 5 1 0.003064066 0.005307118 0.002166622 ------------------------------------------------------------------- Cartesian Forces: Max 0.019460746 RMS 0.009529919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019460746 RMS 0.010855434 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17771 R2 0.00000 0.17771 R3 0.00000 0.00000 0.17771 R4 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00235 D3 0.00000 0.00000 0.00235 D4 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.07081 0.07773 0.10657 0.17771 0.17771 Eigenvalues --- 0.17771 0.18250 0.18426 0.34813 RFO step: Lambda=-1.00928360D-02 EMin= 7.08094520D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08680827 RMS(Int)= 0.00306283 Iteration 2 RMS(Cart)= 0.00226823 RMS(Int)= 0.00213162 Iteration 3 RMS(Cart)= 0.00001338 RMS(Int)= 0.00213160 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00213160 ClnCor: largest displacement from symmetrization is 4.46D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 0.01946 0.00000 0.10362 0.10267 3.71205 R2 3.60938 0.01946 0.00000 0.10362 0.10267 3.71205 R3 3.60938 0.01946 0.00000 0.10362 0.10267 3.71205 R4 2.05980 -0.00650 0.00000 -0.01814 -0.01814 2.04166 A1 1.91063 0.00369 0.00000 0.05128 0.04964 1.96027 A2 1.91063 0.00782 0.00000 0.05482 0.04964 1.96027 A3 1.91063 -0.00569 0.00000 -0.05358 -0.05272 1.85791 A4 1.91063 0.00782 0.00000 0.05482 0.04964 1.96027 A5 1.91063 -0.00569 0.00000 -0.05358 -0.05272 1.85791 A6 1.91063 -0.00794 0.00000 -0.05377 -0.05272 1.85791 D1 2.09440 0.01409 0.00000 0.12995 0.13516 2.22956 D2 -2.09440 0.00245 0.00000 0.00282 0.00000 -2.09440 D3 2.09440 0.00123 0.00000 0.00141 0.00000 2.09440 D4 -2.09440 -0.00123 0.00000 -0.00141 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.019461 0.000450 NO RMS Force 0.010855 0.000300 NO Maximum Displacement 0.134879 0.001800 NO RMS Displacement 0.086742 0.001200 NO Predicted change in Energy=-5.515767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021955 0.038028 0.015525 2 35 0 -0.029799 -0.051613 1.977126 3 35 0 1.854119 -0.051613 -0.687136 4 35 0 -0.971757 1.579908 -0.687136 5 1 0 -0.487349 -0.844113 -0.344608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.964330 0.000000 3 Br 1.964330 3.263041 0.000000 4 Br 1.964330 3.263041 3.263041 0.000000 5 H 1.080398 2.495567 2.495567 2.495567 0.000000 Stoichiometry CHBr3 Framework group C3V[C3(CH),3SGV(Br)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.511865 2 35 0 -0.000000 1.883918 -0.044414 3 35 0 1.631520 -0.941959 -0.044414 4 35 0 -1.631520 -0.941959 -0.044414 5 1 0 -0.000000 -0.000000 1.592263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1855717 1.1855717 0.6014427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 192 basis functions, 350 primitive gaussians, 206 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 790.9073371162 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 1.02D-03 NBF= 114 78 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 114 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385849/Gau-941890.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=257662895. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7761.12826794 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174515 -0.000302270 -0.000123401 2 35 0.000717744 0.001243169 -0.004644921 3 35 -0.004140025 0.001243169 0.002225002 4 35 0.003146629 -0.002963782 0.002225002 5 1 0.000450168 0.000779714 0.000318317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644921 RMS 0.002190232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004714109 RMS 0.002424616 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.57D-03 DEPred=-5.52D-03 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 5.0454D-01 7.7042D-01 Trust test= 6.48D-01 RLast= 2.57D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18877 R2 0.01106 0.18877 R3 0.01106 0.01106 0.18877 R4 0.00181 0.00181 0.00181 0.34621 A1 -0.01689 -0.01689 -0.01689 0.00683 0.23427 A2 -0.00726 -0.00726 -0.00726 0.00462 -0.01406 A3 0.00383 0.00383 0.00383 -0.00289 0.00936 A4 -0.00726 -0.00726 -0.00726 0.00462 -0.01406 A5 0.00383 0.00383 0.00383 -0.00289 0.00936 A6 -0.00132 -0.00132 -0.00132 -0.00170 0.00847 D1 0.03292 0.03292 0.03292 -0.00748 0.00540 D2 0.00575 0.00575 0.00575 -0.00132 0.00100 D3 0.00287 0.00287 0.00287 -0.00066 0.00050 D4 -0.00287 -0.00287 -0.00287 0.00066 -0.00050 A2 A3 A4 A5 A6 A2 0.23954 A3 0.00670 0.15575 A4 -0.01046 0.00670 0.23954 A5 0.00670 -0.00425 0.00670 0.15575 A6 0.00478 -0.00282 0.00478 -0.00282 0.15915 D1 0.01210 -0.00900 0.01210 -0.00900 -0.01258 D2 0.00215 -0.00159 0.00215 -0.00159 -0.00220 D3 0.00107 -0.00080 0.00107 -0.00080 -0.00110 D4 -0.00107 0.00080 -0.00107 0.00080 0.00110 D1 D2 D3 D4 D1 0.02564 D2 0.00400 0.00303 D3 0.00200 0.00034 0.00252 D4 -0.00200 -0.00034 -0.00017 0.00252 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07695 0.08681 0.10625 0.17771 0.17771 Eigenvalues --- 0.17937 0.17943 0.22084 0.34629 RFO step: Lambda=-1.52446151D-05 EMin= 7.69488811D-02 Quartic linear search produced a step of -0.20398. Iteration 1 RMS(Cart)= 0.01669162 RMS(Int)= 0.00036824 Iteration 2 RMS(Cart)= 0.00007921 RMS(Int)= 0.00035777 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00035777 ClnCor: largest displacement from symmetrization is 1.92D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71205 -0.00471 -0.02094 -0.00178 -0.02311 3.68893 R2 3.71205 -0.00471 -0.02094 -0.00178 -0.02311 3.68893 R3 3.71205 -0.00471 -0.02094 -0.00178 -0.02311 3.68893 R4 2.04166 -0.00095 0.00370 -0.00572 -0.00202 2.03963 A1 1.96027 -0.00051 -0.01013 -0.00054 -0.00866 1.95161 A2 1.96027 -0.00121 -0.01013 0.00171 -0.00866 1.95161 A3 1.85791 0.00100 0.01075 -0.00093 0.00971 1.86762 A4 1.96027 -0.00121 -0.01013 0.00171 -0.00866 1.95161 A5 1.85791 0.00100 0.01075 -0.00093 0.00971 1.86762 A6 1.85791 0.00133 0.01075 -0.00142 0.00971 1.86762 D1 2.22956 -0.00273 -0.02757 0.00213 -0.02579 2.20376 D2 -2.09440 -0.00043 0.00000 0.00157 0.00000 -2.09440 D3 2.09440 -0.00021 0.00000 0.00079 0.00000 2.09440 D4 -2.09440 0.00021 0.00000 -0.00079 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.004714 0.000450 NO RMS Force 0.002425 0.000300 NO Maximum Displacement 0.026981 0.001800 NO RMS Displacement 0.016953 0.001200 NO Predicted change in Energy=-1.887798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017755 0.030752 0.012555 2 35 0 -0.024213 -0.041939 1.962848 3 35 0 1.842519 -0.041939 -0.677111 4 35 0 -0.957580 1.574699 -0.677111 5 1 0 -0.491045 -0.850515 -0.347221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.952098 0.000000 3 Br 1.952098 3.233276 0.000000 4 Br 1.952098 3.233276 3.233276 0.000000 5 H 1.079328 2.491615 2.491615 2.491615 0.000000 Stoichiometry CHBr3 Framework group C3V[C3(CH),3SGV(Br)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.525640 2 35 0 -0.000000 1.866733 -0.045322 3 35 0 1.616638 -0.933366 -0.045322 4 35 0 -1.616638 -0.933366 -0.045322 5 1 0 -0.000000 -0.000000 1.604967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2065136 1.2065136 0.6125672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 192 basis functions, 350 primitive gaussians, 206 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 797.4954862328 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 1.00D-03 NBF= 114 78 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 114 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385849/Gau-941890.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=257662895. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7761.12849627 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086889 0.000150496 0.000061440 2 35 -0.000040142 -0.000069528 -0.000037233 3 35 -0.000048484 -0.000069528 -0.000025435 4 35 -0.000035971 -0.000076752 -0.000025435 5 1 0.000037708 0.000065312 0.000026664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150496 RMS 0.000065252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184702 RMS 0.000075274 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.28D-04 DEPred=-1.89D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 8.4853D-01 1.5817D-01 Trust test= 1.21D+00 RLast= 5.27D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18183 R2 0.00412 0.18183 R3 0.00412 0.00412 0.18183 R4 0.00216 0.00216 0.00216 0.34647 A1 -0.01638 -0.01638 -0.01638 0.00726 0.23438 A2 -0.00926 -0.00926 -0.00926 0.00475 -0.01398 A3 0.00525 0.00525 0.00525 -0.00304 0.00926 A4 -0.00926 -0.00926 -0.00926 0.00475 -0.01398 A5 0.00525 0.00525 0.00525 -0.00304 0.00926 A6 0.00193 0.00193 0.00193 -0.00155 0.00843 D1 0.02736 0.02736 0.02736 -0.00755 0.00561 D2 0.00438 0.00438 0.00438 -0.00146 0.00099 D3 0.00219 0.00219 0.00219 -0.00073 0.00050 D4 -0.00219 -0.00219 -0.00219 0.00073 -0.00050 A2 A3 A4 A5 A6 A2 0.23894 A3 0.00713 0.15545 A4 -0.01106 0.00713 0.23894 A5 0.00713 -0.00455 0.00713 0.15545 A6 0.00569 -0.00351 0.00569 -0.00351 0.15782 D1 0.01053 -0.00784 0.01053 -0.00784 -0.01018 D2 0.00177 -0.00130 0.00177 -0.00130 -0.00167 D3 0.00089 -0.00065 0.00089 -0.00065 -0.00084 D4 -0.00089 0.00065 -0.00089 0.00065 0.00084 D1 D2 D3 D4 D1 0.02140 D2 0.00302 0.00282 D3 0.00151 0.00024 0.00247 D4 -0.00151 -0.00024 -0.00012 0.00247 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07584 0.08512 0.10560 0.17771 0.17771 Eigenvalues --- 0.18003 0.18038 0.19411 0.34657 RFO step: Lambda=-6.28876357D-07 EMin= 7.58403682D-02 Quartic linear search produced a step of -0.01310. Iteration 1 RMS(Cart)= 0.00085227 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 9.44D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68893 -0.00003 0.00030 -0.00060 -0.00030 3.68863 R2 3.68893 -0.00003 0.00030 -0.00060 -0.00030 3.68863 R3 3.68893 -0.00003 0.00030 -0.00060 -0.00030 3.68863 R4 2.03963 -0.00008 0.00003 -0.00026 -0.00023 2.03940 A1 1.95161 0.00004 0.00011 0.00054 0.00066 1.95227 A2 1.95161 0.00009 0.00011 0.00055 0.00066 1.95227 A3 1.86762 -0.00007 -0.00013 -0.00061 -0.00073 1.86689 A4 1.95161 0.00009 0.00011 0.00055 0.00066 1.95227 A5 1.86762 -0.00007 -0.00013 -0.00061 -0.00073 1.86689 A6 1.86762 -0.00009 -0.00013 -0.00061 -0.00073 1.86689 D1 2.20376 0.00018 0.00034 0.00160 0.00194 2.20570 D2 -2.09440 0.00003 0.00000 0.00001 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 -0.00001 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-3.593758D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9521 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9521 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9521 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0793 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 111.8191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.8191 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 107.0068 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 111.8191 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 107.0068 -DE/DX = -0.0001 ! ! A6 A(4,1,5) 107.0068 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 126.2664 -DE/DX = 0.0002 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017755 0.030752 0.012555 2 35 0 -0.024213 -0.041939 1.962848 3 35 0 1.842519 -0.041939 -0.677111 4 35 0 -0.957580 1.574699 -0.677111 5 1 0 -0.491045 -0.850515 -0.347221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.952098 0.000000 3 Br 1.952098 3.233276 0.000000 4 Br 1.952098 3.233276 3.233276 0.000000 5 H 1.079328 2.491615 2.491615 2.491615 0.000000 Stoichiometry CHBr3 Framework group C3V[C3(CH),3SGV(Br)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.525640 2 35 0 -0.000000 1.866733 -0.045322 3 35 0 1.616638 -0.933366 -0.045322 4 35 0 -1.616638 -0.933366 -0.045322 5 1 0 -0.000000 -0.000000 1.604967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2065136 1.2065136 0.6125672 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.84247-482.84247-482.84247 -62.49676 -62.49676 Alpha occ. eigenvalues -- -62.49676 -56.31692 -56.31692 -56.31692 -56.31246 Alpha occ. eigenvalues -- -56.31246 -56.31246 -56.31245 -56.31245 -56.31245 Alpha occ. eigenvalues -- -10.34344 -8.71548 -8.71548 -8.71548 -6.54765 Alpha occ. eigenvalues -- -6.54765 -6.54765 -6.53332 -6.53332 -6.53332 Alpha occ. eigenvalues -- -6.53328 -6.53328 -6.53328 -2.65767 -2.65767 Alpha occ. eigenvalues -- -2.65766 -2.65362 -2.65359 -2.65359 -2.65357 Alpha occ. eigenvalues -- -2.65354 -2.65354 -2.64218 -2.64218 -2.64218 Alpha occ. eigenvalues -- -2.64217 -2.64217 -2.64215 -0.88734 -0.79640 Alpha occ. eigenvalues -- -0.79640 -0.65170 -0.48716 -0.44610 -0.44610 Alpha occ. eigenvalues -- -0.33146 -0.33146 -0.31090 -0.30753 -0.30753 Alpha occ. eigenvalues -- -0.29103 Alpha virt. eigenvalues -- -0.09028 -0.03390 -0.03390 -0.00697 0.02792 Alpha virt. eigenvalues -- 0.02990 0.02990 0.06147 0.06147 0.06368 Alpha virt. eigenvalues -- 0.06607 0.06607 0.08959 0.09376 0.09959 Alpha virt. eigenvalues -- 0.09959 0.12354 0.12354 0.13026 0.21111 Alpha virt. eigenvalues -- 0.23565 0.23565 0.27267 0.31504 0.31996 Alpha virt. eigenvalues -- 0.31996 0.32315 0.32315 0.34029 0.34231 Alpha virt. eigenvalues -- 0.34231 0.37951 0.38784 0.38790 0.40051 Alpha virt. eigenvalues -- 0.40051 0.42828 0.42828 0.45256 0.45256 Alpha virt. eigenvalues -- 0.51443 0.51443 0.53622 0.58465 0.61534 Alpha virt. eigenvalues -- 0.63863 0.63863 0.73051 0.80154 0.82583 Alpha virt. eigenvalues -- 0.82583 0.87799 0.87799 0.97646 1.13991 Alpha virt. eigenvalues -- 1.13991 1.16676 1.68435 1.68435 1.76462 Alpha virt. eigenvalues -- 1.77996 1.77996 1.82409 1.82409 1.82800 Alpha virt. eigenvalues -- 1.85505 1.86149 1.86149 1.88413 1.88413 Alpha virt. eigenvalues -- 1.94555 1.96193 1.96905 1.96905 1.98250 Alpha virt. eigenvalues -- 2.01215 2.01215 2.04675 2.06640 2.06640 Alpha virt. eigenvalues -- 2.19041 2.19041 2.20122 2.29423 2.78357 Alpha virt. eigenvalues -- 2.85917 2.85917 2.97559 3.34453 3.34453 Alpha virt. eigenvalues -- 3.51171 3.51171 3.78939 6.14404 6.15054 Alpha virt. eigenvalues -- 6.15054 6.17224 6.17224 6.18918 6.20973 Alpha virt. eigenvalues -- 6.20973 6.24599 6.26941 6.26941 6.29047 Alpha virt. eigenvalues -- 6.30208 6.30208 6.32389 6.66360 6.73181 Alpha virt. eigenvalues -- 6.73181 7.53760 7.54117 7.54117 7.55210 Alpha virt. eigenvalues -- 7.55930 7.55930 7.68315 7.68315 7.76997 Alpha virt. eigenvalues -- 23.58904 47.93171 47.93171 47.94032 289.74287 Alpha virt. eigenvalues -- 289.74551 289.74551 289.75539 289.77002 289.77002 Alpha virt. eigenvalues -- 289.93162 289.93162 290.029211020.731441020.73144 Alpha virt. eigenvalues -- 1020.74541 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.118639 0.281156 0.281156 0.281156 0.418967 2 Br 0.281156 34.845521 -0.070093 -0.070093 -0.046163 3 Br 0.281156 -0.070093 34.845521 -0.070093 -0.046163 4 Br 0.281156 -0.070093 -0.070093 34.845521 -0.046163 5 H 0.418967 -0.046163 -0.046163 -0.046163 0.517458 Mulliken charges: 1 1 C -0.381075 2 Br 0.059671 3 Br 0.059671 4 Br 0.059671 5 H 0.202064 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.179012 2 Br 0.059671 3 Br 0.059671 4 Br 0.059671 Electronic spatial extent (au): = 1457.6687 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.8792 Tot= 0.8792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9076 YY= -60.9076 ZZ= -59.9710 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3122 YY= -0.3122 ZZ= 0.6244 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.7031 ZZZ= 0.0915 XYY= -0.0000 XXY= -7.7031 XXZ= -5.6652 XZZ= 0.0000 YZZ= -0.0000 YYZ= -5.6652 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -615.5517 YYYY= -615.5517 ZZZZ= -87.9508 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -6.3309 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -205.1839 XXZZ= -125.8466 YYZZ= -125.8466 XXYZ= 6.3309 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.974954862328D+02 E-N=-2.014328595647D+04 KE= 7.752560846100D+03 Symmetry A' KE= 4.802742637452D+03 Symmetry A" KE= 2.949818208648D+03 B after Tr= 0.021237 0.036783 0.015017 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C Br,1,B1 Br,1,B2,2,A1 Br,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.95209845 B2=1.95209845 B3=1.95209845 B4=1.07932764 A1=111.81913534 A2=111.81913534 A3=107.00684827 D1=-126.26639629 D2=116.86680185 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1Br3\ESSELMAN\16-Jun -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHBr3 bromoform\\0,1\C,0.017 7548415,0.0307522875,0.0125545688\Br,-0.0242134708,-0.0419389617,1.962 8476252\Br,1.8425193313,-0.0419389617,-0.677111221\Br,-0.9575798719,1. 5746990671,-0.677111221\H,-0.4910450862,-0.8505150381,-0.3472213103\\V ersion=ES64L-G16RevC.01\State=1-A1\HF=-7761.1284963\RMSD=4.618e-09\RMS F=6.525e-05\Dipole=-0.1630587,-0.282426,-0.1152999\Quadrupole=-0.07736 92,0.2321077,-0.1547385,0.2680149,0.1094166,0.1895151\PG=C03V [C3(C1H1 ),3SGV(Br1)]\\@ The archive entry for this job was punched. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 3 minutes 17.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 21:21:42 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385849/Gau-941890.chk" --------------- CHBr3 bromoform --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0177548415,0.0307522875,0.0125545688 Br,0,-0.0242134708,-0.0419389617,1.9628476252 Br,0,1.8425193313,-0.0419389617,-0.677111221 Br,0,-0.9575798719,1.5746990671,-0.677111221 H,0,-0.4910450862,-0.8505150381,-0.3472213103 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9521 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9521 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9521 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.8191 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.8191 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.0068 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.8191 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 107.0068 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 107.0068 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 126.2664 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017755 0.030752 0.012555 2 35 0 -0.024213 -0.041939 1.962848 3 35 0 1.842519 -0.041939 -0.677111 4 35 0 -0.957580 1.574699 -0.677111 5 1 0 -0.491045 -0.850515 -0.347221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.952098 0.000000 3 Br 1.952098 3.233276 0.000000 4 Br 1.952098 3.233276 3.233276 0.000000 5 H 1.079328 2.491615 2.491615 2.491615 0.000000 Stoichiometry CHBr3 Framework group C3V[C3(CH),3SGV(Br)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.525640 2 35 0 -0.000000 1.866733 -0.045322 3 35 0 1.616638 -0.933366 -0.045322 4 35 0 -1.616638 -0.933366 -0.045322 5 1 0 -0.000000 0.000000 1.604967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2065136 1.2065136 0.6125672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 114 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 192 basis functions, 350 primitive gaussians, 206 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 797.4954862328 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 1.00D-03 NBF= 114 78 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 114 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385849/Gau-941890.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=257662895. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7761.12849627 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -V/T= 2.0011 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 192 NOA= 56 NOB= 56 NVA= 136 NVB= 136 **** Warning!!: The largest alpha MO coefficient is 0.17026415D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=257665625. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 6.35D-14 8.33D-09 XBig12= 8.99D+01 3.75D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.35D-14 8.33D-09 XBig12= 1.49D+01 9.88D-01. 12 vectors produced by pass 2 Test12= 6.35D-14 8.33D-09 XBig12= 8.17D-01 2.04D-01. 12 vectors produced by pass 3 Test12= 6.35D-14 8.33D-09 XBig12= 3.44D-02 2.40D-02. 12 vectors produced by pass 4 Test12= 6.35D-14 8.33D-09 XBig12= 5.14D-04 3.89D-03. 12 vectors produced by pass 5 Test12= 6.35D-14 8.33D-09 XBig12= 2.66D-06 4.59D-04. 10 vectors produced by pass 6 Test12= 6.35D-14 8.33D-09 XBig12= 8.58D-09 2.69D-05. 4 vectors produced by pass 7 Test12= 6.35D-14 8.33D-09 XBig12= 4.26D-11 2.68D-06. 3 vectors produced by pass 8 Test12= 6.35D-14 8.33D-09 XBig12= 1.34D-13 1.30D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 89 with 12 vectors. Isotropic polarizability for W= 0.000000 76.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.84247-482.84247-482.84247 -62.49676 -62.49676 Alpha occ. eigenvalues -- -62.49676 -56.31692 -56.31692 -56.31692 -56.31246 Alpha occ. eigenvalues -- -56.31246 -56.31246 -56.31245 -56.31245 -56.31245 Alpha occ. eigenvalues -- -10.34344 -8.71548 -8.71548 -8.71548 -6.54765 Alpha occ. eigenvalues -- -6.54765 -6.54765 -6.53332 -6.53332 -6.53332 Alpha occ. eigenvalues -- -6.53328 -6.53328 -6.53328 -2.65767 -2.65767 Alpha occ. eigenvalues -- -2.65766 -2.65362 -2.65359 -2.65359 -2.65357 Alpha occ. eigenvalues -- -2.65354 -2.65354 -2.64218 -2.64218 -2.64218 Alpha occ. eigenvalues -- -2.64217 -2.64217 -2.64215 -0.88734 -0.79640 Alpha occ. eigenvalues -- -0.79640 -0.65170 -0.48716 -0.44610 -0.44610 Alpha occ. eigenvalues -- -0.33146 -0.33146 -0.31090 -0.30753 -0.30753 Alpha occ. eigenvalues -- -0.29103 Alpha virt. eigenvalues -- -0.09028 -0.03390 -0.03390 -0.00697 0.02792 Alpha virt. eigenvalues -- 0.02990 0.02990 0.06147 0.06147 0.06368 Alpha virt. eigenvalues -- 0.06607 0.06607 0.08959 0.09376 0.09959 Alpha virt. eigenvalues -- 0.09959 0.12354 0.12354 0.13026 0.21111 Alpha virt. eigenvalues -- 0.23565 0.23565 0.27267 0.31504 0.31996 Alpha virt. eigenvalues -- 0.31996 0.32315 0.32315 0.34029 0.34231 Alpha virt. eigenvalues -- 0.34231 0.37951 0.38784 0.38790 0.40051 Alpha virt. eigenvalues -- 0.40051 0.42828 0.42828 0.45256 0.45256 Alpha virt. eigenvalues -- 0.51443 0.51443 0.53622 0.58465 0.61534 Alpha virt. eigenvalues -- 0.63863 0.63863 0.73051 0.80154 0.82583 Alpha virt. eigenvalues -- 0.82583 0.87799 0.87799 0.97646 1.13991 Alpha virt. eigenvalues -- 1.13991 1.16676 1.68435 1.68435 1.76462 Alpha virt. eigenvalues -- 1.77996 1.77996 1.82409 1.82409 1.82800 Alpha virt. eigenvalues -- 1.85505 1.86149 1.86149 1.88413 1.88413 Alpha virt. eigenvalues -- 1.94555 1.96193 1.96905 1.96905 1.98250 Alpha virt. eigenvalues -- 2.01215 2.01215 2.04675 2.06640 2.06640 Alpha virt. eigenvalues -- 2.19041 2.19041 2.20122 2.29423 2.78357 Alpha virt. eigenvalues -- 2.85917 2.85917 2.97559 3.34453 3.34453 Alpha virt. eigenvalues -- 3.51171 3.51171 3.78939 6.14404 6.15054 Alpha virt. eigenvalues -- 6.15054 6.17224 6.17224 6.18918 6.20973 Alpha virt. eigenvalues -- 6.20973 6.24599 6.26941 6.26941 6.29047 Alpha virt. eigenvalues -- 6.30208 6.30208 6.32389 6.66360 6.73181 Alpha virt. eigenvalues -- 6.73181 7.53760 7.54117 7.54117 7.55210 Alpha virt. eigenvalues -- 7.55930 7.55930 7.68315 7.68315 7.76997 Alpha virt. eigenvalues -- 23.58904 47.93171 47.93171 47.94032 289.74287 Alpha virt. eigenvalues -- 289.74551 289.74551 289.75539 289.77002 289.77002 Alpha virt. eigenvalues -- 289.93162 289.93162 290.029211020.731441020.73144 Alpha virt. eigenvalues -- 1020.74541 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.118639 0.281156 0.281156 0.281156 0.418967 2 Br 0.281156 34.845521 -0.070093 -0.070093 -0.046163 3 Br 0.281156 -0.070093 34.845521 -0.070093 -0.046163 4 Br 0.281156 -0.070093 -0.070093 34.845521 -0.046163 5 H 0.418967 -0.046163 -0.046163 -0.046163 0.517459 Mulliken charges: 1 1 C -0.381076 2 Br 0.059671 3 Br 0.059671 4 Br 0.059671 5 H 0.202064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.179012 2 Br 0.059671 3 Br 0.059671 4 Br 0.059671 APT charges: 1 1 C 0.831288 2 Br -0.261874 3 Br -0.261880 4 Br -0.261880 5 H -0.045641 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.785647 2 Br -0.261874 3 Br -0.261880 4 Br -0.261880 Electronic spatial extent (au): = 1457.6687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.8792 Tot= 0.8792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9076 YY= -60.9076 ZZ= -59.9710 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3122 YY= -0.3122 ZZ= 0.6244 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 7.7031 ZZZ= 0.0915 XYY= 0.0000 XXY= -7.7031 XXZ= -5.6652 XZZ= 0.0000 YZZ= -0.0000 YYZ= -5.6652 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -615.5517 YYYY= -615.5517 ZZZZ= -87.9508 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -6.3309 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -205.1839 XXZZ= -125.8466 YYZZ= -125.8466 XXYZ= 6.3309 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.974954862328D+02 E-N=-2.014328594738D+04 KE= 7.752560843060D+03 Symmetry A' KE= 4.802742635747D+03 Symmetry A" KE= 2.949818207314D+03 Exact polarizability: 86.977 0.000 86.975 0.000 -0.000 56.154 Approx polarizability: 137.438 -0.000 137.438 0.000 0.000 93.671 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0619 -0.0396 -0.0098 1.4426 3.8078 3.8292 Low frequencies --- 149.9575 149.9577 217.6994 Diagonal vibrational polarizability: 8.8685886 8.8687073 0.0438569 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 149.9575 149.9576 217.6994 Red. masses -- 56.5383 56.5381 46.0501 Frc consts -- 0.7491 0.7491 1.2859 IR Inten -- 0.0467 0.0467 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 -0.00 -0.31 0.00 0.00 -0.00 -0.00 -0.47 2 35 -0.00 0.46 0.01 0.50 0.00 0.00 0.00 0.43 0.03 3 35 -0.42 -0.26 -0.01 -0.22 0.42 -0.01 0.37 -0.21 0.03 4 35 0.42 -0.26 -0.01 -0.22 -0.42 0.01 -0.37 -0.21 0.03 5 1 0.00 0.45 -0.00 -0.45 0.00 0.00 -0.00 0.00 -0.48 4 5 6 A1 E E Frequencies -- 527.1392 622.1667 622.1760 Red. masses -- 7.0965 8.6739 8.6739 Frc consts -- 1.1618 1.9782 1.9783 IR Inten -- 0.2280 116.7190 116.7266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.69 0.79 0.00 -0.00 -0.00 0.79 0.00 2 35 -0.00 0.04 -0.04 -0.01 -0.00 0.00 0.00 -0.07 0.03 3 35 0.04 -0.02 -0.04 -0.06 0.03 0.03 0.03 -0.03 -0.01 4 35 -0.04 -0.02 -0.04 -0.06 -0.03 -0.03 -0.03 -0.03 -0.01 5 1 0.00 -0.00 0.71 0.60 0.00 -0.00 -0.00 0.60 0.00 7 8 9 E E A1 Frequencies -- 1166.1093 1166.1097 3199.9425 Red. masses -- 1.0625 1.0625 1.0890 Frc consts -- 0.8513 0.8513 6.5700 IR Inten -- 35.2698 35.2776 8.0442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 -0.00 -0.07 0.00 -0.00 0.00 -0.00 -0.09 2 35 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 0.00 1.00 -0.00 1.00 -0.00 0.00 -0.00 0.00 1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 249.76283 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1495.831622 1495.831622 2946.193227 X 0.932352 0.361553 0.000000 Y -0.361553 0.932352 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05790 0.05790 0.02940 Rotational constants (GHZ): 1.20651 1.20651 0.61257 Zero-point vibrational energy 46781.5 (Joules/Mol) 11.18105 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.76 215.76 313.22 758.44 895.16 (Kelvin) 895.17 1677.77 1677.77 4604.00 Zero-point correction= 0.017818 (Hartree/Particle) Thermal correction to Energy= 0.023010 Thermal correction to Enthalpy= 0.023955 Thermal correction to Gibbs Free Energy= -0.013756 Sum of electronic and zero-point Energies= -7761.110678 Sum of electronic and thermal Energies= -7761.105486 Sum of electronic and thermal Enthalpies= -7761.104542 Sum of electronic and thermal Free Energies= -7761.142252 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.439 15.198 79.369 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.446 Rotational 0.889 2.981 28.084 Vibrational 12.662 9.236 8.839 Vibration 1 0.618 1.903 2.673 Vibration 2 0.618 1.903 2.673 Vibration 3 0.646 1.814 1.978 Vibration 4 0.882 1.190 0.594 Q Log10(Q) Ln(Q) Total Bot 0.212521D+07 6.327402 14.569381 Total V=0 0.333556D+15 14.523169 33.440832 Vib (Bot) 0.447114D-07 -7.349581 -16.923036 Vib (Bot) 1 0.135219D+01 0.131038 0.301726 Vib (Bot) 2 0.135219D+01 0.131038 0.301725 Vib (Bot) 3 0.909481D+00 -0.041206 -0.094881 Vib (Bot) 4 0.304198D+00 -0.516844 -1.190078 Vib (V=0) 0.701755D+01 0.846185 1.948414 Vib (V=0) 1 0.194167D+01 0.288176 0.663550 Vib (V=0) 2 0.194167D+01 0.288176 0.663549 Vib (V=0) 3 0.153786D+01 0.186917 0.430392 Vib (V=0) 4 0.108527D+01 0.035536 0.081825 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155148D+09 8.190746 18.859889 Rotational 0.306364D+06 5.486238 12.632529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086919 0.000150547 0.000061461 2 35 -0.000040146 -0.000069535 -0.000037241 3 35 -0.000048493 -0.000069535 -0.000025437 4 35 -0.000035973 -0.000076764 -0.000025437 5 1 0.000037693 0.000065287 0.000026653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150547 RMS 0.000065264 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184722 RMS 0.000075280 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15339 R2 0.02170 0.15339 R3 0.02170 0.02170 0.15339 R4 0.00152 0.00152 0.00152 0.35953 A1 0.00396 0.00396 -0.00410 0.00020 0.02922 A2 0.00582 -0.00356 0.00658 0.00047 -0.01334 A3 0.01851 -0.01225 -0.01338 -0.00038 -0.01349 A4 -0.00356 0.00582 0.00658 0.00047 -0.01334 A5 -0.01225 0.01851 -0.01338 -0.00038 -0.01349 A6 -0.01315 -0.01315 0.01675 -0.00051 0.02416 D1 0.00708 0.00708 0.00492 0.00102 0.01796 D2 -0.00796 -0.00796 0.01899 0.00016 -0.01996 D3 0.00967 -0.01763 0.00949 0.00008 -0.00998 D4 0.01763 -0.00967 -0.00949 -0.00008 0.00998 A2 A3 A4 A5 A6 A2 0.05140 A3 -0.02609 0.08155 A4 -0.00364 0.02041 0.05140 A5 0.02041 -0.03443 -0.02609 0.08155 A6 -0.03239 -0.02590 -0.03239 -0.02590 0.09674 D1 0.01992 -0.02252 0.01992 -0.02252 -0.01892 D2 0.01865 -0.00915 0.01865 -0.00915 -0.00088 D3 0.02926 -0.00111 -0.01062 -0.00804 -0.00044 D4 0.01062 0.00804 -0.02926 0.00111 0.00044 D1 D2 D3 D4 D1 0.05549 D2 0.00280 0.03309 D3 0.00140 0.01655 0.03349 D4 -0.00140 -0.01655 0.01694 0.03349 ITU= 0 Eigenvalues --- 0.05470 0.05721 0.09502 0.13267 0.14114 Eigenvalues --- 0.16325 0.16359 0.19995 0.35958 Angle between quadratic step and forces= 16.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084183 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 6.41D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68893 -0.00003 0.00000 -0.00028 -0.00028 3.68865 R2 3.68893 -0.00003 0.00000 -0.00028 -0.00028 3.68865 R3 3.68893 -0.00003 0.00000 -0.00028 -0.00028 3.68865 R4 2.03963 -0.00008 0.00000 -0.00023 -0.00023 2.03940 A1 1.95161 0.00004 0.00000 0.00066 0.00065 1.95227 A2 1.95161 0.00009 0.00000 0.00066 0.00065 1.95227 A3 1.86762 -0.00007 0.00000 -0.00073 -0.00073 1.86690 A4 1.95161 0.00009 0.00000 0.00066 0.00065 1.95227 A5 1.86762 -0.00007 0.00000 -0.00073 -0.00073 1.86690 A6 1.86762 -0.00009 0.00000 -0.00072 -0.00073 1.86690 D1 2.20376 0.00018 0.00000 0.00191 0.00191 2.20568 D2 -2.09440 0.00003 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 -0.00000 0.00000 2.09440 D4 -2.09440 -0.00001 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001444 0.001800 YES RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-3.519193D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9521 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9521 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9521 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0793 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 111.8191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.8191 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 107.0068 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 111.8191 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 107.0068 -DE/DX = -0.0001 ! ! A6 A(4,1,5) 107.0068 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 126.2664 -DE/DX = 0.0002 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.345899D+00 0.879188D+00 0.293266D+01 x -0.163059D+00 -0.414453D+00 -0.138247D+01 y -0.282426D+00 -0.717854D+00 -0.239450D+01 z -0.115300D+00 -0.293063D+00 -0.977552D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.767022D+02 0.113661D+02 0.126465D+02 aniso 0.308220D+02 0.456734D+01 0.508186D+01 xx 0.801276D+02 0.118737D+02 0.132113D+02 yx -0.118640D+02 -0.175806D+01 -0.195610D+01 yy 0.664283D+02 0.984365D+01 0.109525D+02 zx -0.484296D+01 -0.717653D+00 -0.798496D+00 zy -0.838825D+01 -0.124301D+01 -0.138304D+01 zz 0.835507D+02 0.123809D+02 0.137756D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.07117409 35 -1.76380687 3.05500312 -1.15013491 35 3.52761374 -0.00000000 -1.15013491 35 -1.76380687 -3.05500312 -1.15013491 1 -0.00000000 0.00000000 1.96845954 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.345899D+00 0.879188D+00 0.293266D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.345899D+00 0.879188D+00 0.293266D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.767022D+02 0.113661D+02 0.126465D+02 aniso 0.308220D+02 0.456734D+01 0.508186D+01 xx 0.869767D+02 0.128886D+02 0.143405D+02 yx 0.932806D-03 0.138228D-03 0.153799D-03 yy 0.869756D+02 0.128885D+02 0.143403D+02 zx 0.962302D-04 0.142598D-04 0.158662D-04 zy -0.166676D-03 -0.246988D-04 -0.274811D-04 zz 0.561542D+02 0.832119D+01 0.925857D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1Br3\ESSELMAN\16-Jun -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\CHBr3 bromoform\\0,1\C,0.0177548415,0.0307522875,0.01255 45688\Br,-0.0242134708,-0.0419389617,1.9628476252\Br,1.8425193313,-0.0 419389617,-0.677111221\Br,-0.9575798719,1.5746990671,-0.677111221\H,-0 .4910450862,-0.8505150381,-0.3472213103\\Version=ES64L-G16RevC.01\Stat e=1-A1\HF=-7761.1284963\RMSD=9.667e-10\RMSF=6.526e-05\ZeroPoint=0.0178 181\Thermal=0.0230105\ETot=-7761.1054858\HTot=-7761.1045416\GTot=-7761 .1422525\Dipole=-0.1630585,-0.2824257,-0.1152998\DipoleDeriv=0.9769805 ,-0.5047155,-0.2060553,-0.5047155,0.3941852,-0.3568982,-0.2060524,-0.3 568933,1.1226973,-0.0844639,0.0248746,0.0482392,0.0248746,-0.0557412,0 .0835528,0.0986473,0.1708622,-0.6454182,-0.5369215,0.1693669,0.2586215 ,0.0870847,-0.0557539,-0.0044019,0.2082135,-0.0335021,-0.1929655,-0.28 70926,0.2313234,-0.1331229,0.3136056,-0.3055828,0.2217718,-0.1331204,0 .1635672,-0.1929655,-0.0684994,0.0791562,0.0323181,0.0791562,0.0229022 ,0.0559766,0.0323099,0.0559624,-0.0913254\Polar=80.127571,-11.8639525, 66.4282586,-4.8429613,-8.388255,83.5506502\Quadrupole=-0.0773691,0.232 1072,-0.1547381,0.2680143,0.1094164,0.1895147\PG=C03V [C3(C1H1),3SGV(B r1)]\NImag=0\\0.25132832,0.11426170,0.38326637,0.04664574,0.08079279,0 .21834759,-0.02313435,-0.00240081,-0.00044788,0.02384801,-0.00240081,- 0.02590656,-0.00077576,-0.00286140,0.02054395,-0.00913770,-0.01582695, -0.09560805,-0.00191386,-0.00331491,0.15330614,-0.09056731,-0.01572308 ,0.01470389,-0.00525716,-0.00004312,0.01621730,0.13771897,-0.00153102, -0.02590709,-0.00200468,0.00041369,0.00315721,-0.00019200,-0.00407912, 0.02054395,0.02339311,0.00301280,-0.02817522,0.01927597,0.00045403,-0. 01780592,-0.04217333,-0.00159278,0.03943518,-0.03460090,0.03078120,-0. 00908804,0.00089316,0.00396457,-0.00827492,-0.02123416,0.01727431,-0.0 0142160,0.05337033,0.01658914,-0.08187350,0.01173160,0.00350777,-0.002 99311,0.01394860,0.01432012,-0.00299311,-0.00134238,-0.05277783,0.1048 9259,-0.00908739,0.02176543,-0.02817522,-0.00924478,0.01692049,-0.0178 0592,-0.00045174,-0.00190233,0.00432139,0.01970727,-0.03731956,0.03943 518,-0.10302623,-0.12691827,-0.05181402,0.00365091,0.00134061,0.003109 05,-0.02066025,-0.01207755,0.00092592,0.00157194,0.01835981,-0.0009230 2,0.11846309,-0.12691827,-0.24957882,-0.08974452,0.00134061,0.00519890 ,0.00538504,0.00552405,0.00519901,-0.00053123,0.00075821,-0.01703319,0 .00053625,0.11929548,0.25621364,-0.05181416,-0.08974475,-0.06638770,-0 .00766958,-0.01328410,-0.02208721,0.01170457,0.00569189,0.00222455,-0. 00092297,0.01298240,0.00222455,0.04870217,0.08435463,0.08402540\\-0.00 008692,-0.00015055,-0.00006146,0.00004015,0.00006954,0.00003724,0.0000 4849,0.00006954,0.00002544,0.00003597,0.00007676,0.00002544,-0.0000376 9,-0.00006529,-0.00002665\\\@ The archive entry for this job was punched. "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 3 minutes 40.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 21:21:57 2026.