Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514247/Gau-5725.inp" -scrdir="/scratch/webmo-13362/514247/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5726. 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 31-Aug-2020 ****************************************** %NProcShared=8 Will use up to 8 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------ CH3Br Bromomethane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Br 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.91 B2 1.09 B3 1.09 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) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 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 1 0 1.027662 0.000000 -0.363333 4 1 0 -0.513831 -0.889981 -0.363333 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 H 1.090000 2.494821 0.000000 4 H 1.090000 2.494821 1.779963 0.000000 5 H 1.090000 2.494821 1.779963 1.779963 0.000000 Stoichiometry CH3Br Framework group C3V[C3(CBr),3SGV(H)] 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 -1.494545 2 35 0 0.000000 0.000000 0.415455 3 1 0 0.000000 1.027662 -1.857879 4 1 0 0.889981 -0.513831 -1.857879 5 1 0 -0.889981 -0.513831 -1.857879 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742734 9.8036085 9.8036085 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 90.0839622550 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= 51 RedAO= T EigKep= 7.57D-04 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=7866223. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2611.61570493 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.89791 -61.86091 -56.38185 -56.37799 -56.37799 Alpha occ. eigenvalues -- -10.23688 -8.57341 -6.52773 -6.51440 -6.51440 Alpha occ. eigenvalues -- -2.64341 -2.63956 -2.63956 -2.62892 -2.62892 Alpha occ. eigenvalues -- -0.80567 -0.66622 -0.44399 -0.44399 -0.39101 Alpha occ. eigenvalues -- -0.27254 -0.27254 Alpha virt. eigenvalues -- 0.01699 0.10805 0.14367 0.14367 0.28180 Alpha virt. eigenvalues -- 0.43327 0.43327 0.45145 0.48038 0.48038 Alpha virt. eigenvalues -- 0.51345 0.51345 0.54464 0.67464 0.67464 Alpha virt. eigenvalues -- 0.79923 0.86911 0.86911 0.96711 1.22561 Alpha virt. eigenvalues -- 1.56208 1.70449 1.70449 2.09560 2.21268 Alpha virt. eigenvalues -- 2.21268 4.12620 8.59956 72.55938 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.086300 0.256904 0.372902 0.372902 0.372902 2 Br 0.256904 34.986609 -0.039919 -0.039919 -0.039919 3 H 0.372902 -0.039919 0.531966 -0.030086 -0.030086 4 H 0.372902 -0.039919 -0.030086 0.531966 -0.030086 5 H 0.372902 -0.039919 -0.030086 -0.030086 0.531966 Mulliken charges: 1 1 C -0.461912 2 Br -0.123755 3 H 0.195222 4 H 0.195222 5 H 0.195222 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123755 2 Br -0.123755 Electronic spatial extent (au): = 171.8291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.8124 Tot= 1.8124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5051 YY= -25.5051 ZZ= -21.7609 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2481 YY= -1.2481 ZZ= 2.4961 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7249 ZZZ= 10.8029 XYY= 0.0000 XXY= -0.7249 XXZ= 2.4955 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.4955 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2776 YYYY= -34.2776 ZZZZ= -148.6205 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -1.3269 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -11.4259 XXZZ= -29.9461 YYZZ= -29.9461 XXYZ= 1.3269 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 9.008396225505D+01 E-N=-6.406359627332D+03 KE= 2.595623279901D+03 Symmetry A' KE= 2.216510029017D+03 Symmetry A" KE= 3.791132508838D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.021331501 2 35 -0.000000000 0.000000000 0.016234134 3 1 0.000614002 -0.000000000 0.001699122 4 1 -0.000307001 -0.000531741 0.001699122 5 1 -0.000307001 0.000531741 0.001699122 ------------------------------------------------------------------- Cartesian Forces: Max 0.021331501 RMS 0.006968367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016234134 RMS 0.004408947 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 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.16000 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 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 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 0.00235 D2 0.00000 0.00235 D3 0.00000 0.00000 0.00235 D4 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.05086 0.05718 0.08643 0.16000 0.16000 Eigenvalues --- 0.17771 0.34813 0.34813 0.34813 RFO step: Lambda=-1.59316004D-03 EMin= 5.08565162D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01879698 RMS(Int)= 0.00012417 Iteration 2 RMS(Cart)= 0.00007405 RMS(Int)= 0.00009674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009674 ClnCor: largest displacement from symmetrization is 6.92D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 0.01623 0.00000 0.09054 0.09054 3.69992 R2 2.05980 0.00001 0.00000 0.00004 0.00008 2.05988 R3 2.05980 0.00001 0.00000 0.00004 0.00008 2.05988 R4 2.05980 0.00001 0.00000 0.00004 0.00008 2.05988 A1 1.91063 -0.00041 0.00000 -0.01085 -0.01086 1.89978 A2 1.91063 -0.00064 0.00000 -0.01104 -0.01086 1.89978 A3 1.91063 -0.00126 0.00000 -0.01125 -0.01086 1.89978 A4 1.91063 0.00017 0.00000 0.01078 0.01073 1.92136 A5 1.91063 0.00101 0.00000 0.01118 0.01073 1.92136 A6 1.91063 0.00114 0.00000 0.01118 0.01073 1.92136 D1 -2.09440 0.00079 0.00000 0.01345 0.01342 -2.08097 D2 2.09440 -0.00065 0.00000 -0.01333 -0.01342 2.08097 D3 -2.09440 0.00086 0.00000 0.01356 0.01342 -2.08097 D4 2.09440 0.00152 0.00000 0.02689 0.02685 2.12124 Item Value Threshold Converged? Maximum Force 0.016234 0.000450 NO RMS Force 0.004409 0.000300 NO Maximum Displacement 0.059589 0.001800 NO RMS Displacement 0.018832 0.001200 NO Predicted change in Energy=-8.056410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.016379 2 35 0 0.000000 -0.000000 1.941533 3 1 0 1.031586 -0.000000 -0.368548 4 1 0 -0.515793 -0.893379 -0.368548 5 1 0 -0.515793 0.893379 -0.368548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.957912 0.000000 3 H 1.090042 2.529949 0.000000 4 H 1.090042 2.529949 1.786759 0.000000 5 H 1.090042 2.529949 1.786759 1.786759 0.000000 Stoichiometry CH3Br Framework group C3V[C3(CBr),3SGV(H)] 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 -1.533418 2 35 0 0.000000 0.000000 0.424493 3 1 0 0.000000 1.031586 -1.885587 4 1 0 0.893379 -0.515793 -1.885587 5 1 0 -0.893379 -0.515793 -1.885587 --------------------------------------------------------------------- Rotational constants (GHZ): 157.0725156 9.3839949 9.3839949 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.3472343203 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= 51 RedAO= T EigKep= 7.57D-04 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/514247/Gau-5726.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) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=7866223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2611.61653828 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0062 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 -0.000000000 0.000000000 -0.006752658 2 35 0.000000000 0.000000000 -0.000260923 3 1 0.000181824 -0.000000000 0.002337860 4 1 -0.000090912 -0.000157464 0.002337860 5 1 -0.000090912 0.000157464 0.002337860 ------------------------------------------------------------------- Cartesian Forces: Max 0.006752658 RMS 0.002035721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001927029 RMS 0.001015795 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= -8.33D-04 DEPred=-8.06D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0236D-01 Trust test= 1.03D+00 RLast= 1.01D-01 DXMaxT set to 3.02D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19892 R2 0.00643 0.34837 R3 0.00643 0.00024 0.34837 R4 0.00643 0.00024 0.00024 0.34837 A1 0.01884 0.00007 0.00007 0.00007 0.15809 A2 0.01947 0.00009 0.00009 0.00009 -0.00191 A3 0.02118 0.00015 0.00015 0.00015 -0.00190 A4 -0.01769 -0.00003 -0.00003 -0.00003 0.00190 A5 -0.02006 -0.00012 -0.00012 -0.00012 0.00188 A6 -0.02037 -0.00013 -0.00013 -0.00013 0.00188 D1 -0.00257 -0.00008 -0.00008 -0.00008 0.00002 D2 0.00234 0.00007 0.00007 0.00007 -0.00002 D3 -0.00294 -0.00009 -0.00009 -0.00009 0.00002 D4 -0.00528 -0.00017 -0.00017 -0.00017 0.00004 A2 A3 A4 A5 A6 A2 0.15810 A3 -0.00189 0.15814 A4 0.00190 0.00190 0.15812 A5 0.00188 0.00185 -0.00187 0.15816 A6 0.00187 0.00185 -0.00187 -0.00184 0.15817 D1 0.00001 -0.00001 -0.00003 -0.00000 -0.00000 D2 -0.00002 0.00000 0.00003 0.00001 0.00000 D3 0.00001 -0.00001 -0.00003 0.00000 0.00000 D4 0.00003 -0.00001 -0.00007 -0.00001 0.00000 D1 D2 D3 D4 D1 0.00237 D2 -0.00002 0.00237 D3 0.00003 -0.00003 0.00238 D4 0.00005 -0.00005 0.00006 0.00246 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04312 0.05408 0.08745 0.15331 0.16000 Eigenvalues --- 0.21022 0.34813 0.34813 0.34972 RFO step: Lambda=-2.41624189D-04 EMin= 4.31204558D-02 Quartic linear search produced a step of 0.09908. Iteration 1 RMS(Cart)= 0.00991365 RMS(Int)= 0.00030849 Iteration 2 RMS(Cart)= 0.00016421 RMS(Int)= 0.00025952 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025952 ClnCor: largest displacement from symmetrization is 5.74D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69992 -0.00026 0.00897 0.00306 0.01203 3.71195 R2 2.05988 -0.00058 0.00001 -0.00183 -0.00180 2.05809 R3 2.05988 -0.00058 0.00001 -0.00183 -0.00180 2.05809 R4 2.05988 -0.00058 0.00001 -0.00183 -0.00180 2.05809 A1 1.89978 -0.00050 -0.00108 -0.01656 -0.01751 1.88227 A2 1.89978 -0.00079 -0.00108 -0.01666 -0.01751 1.88227 A3 1.89978 -0.00156 -0.00108 -0.01676 -0.01751 1.88227 A4 1.92136 0.00018 0.00106 0.01615 0.01676 1.93812 A5 1.92136 0.00123 0.00106 0.01633 0.01676 1.93812 A6 1.92136 0.00138 0.00106 0.01633 0.01676 1.93812 D1 -2.08097 0.00099 0.00133 0.02074 0.02218 -2.05879 D2 2.08097 -0.00083 -0.00133 -0.02070 -0.02218 2.05879 D3 -2.08097 0.00109 0.00133 0.02082 0.02218 -2.05879 D4 2.12124 0.00193 0.00266 0.04151 0.04437 2.16561 Item Value Threshold Converged? Maximum Force 0.001927 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.023421 0.001800 NO RMS Displacement 0.009798 0.001200 NO Predicted change in Energy=-1.251411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.028772 2 35 0 -0.000000 0.000000 1.935507 3 1 0 1.036688 -0.000000 -0.362538 4 1 0 -0.518344 -0.897798 -0.362538 5 1 0 -0.518344 0.897798 -0.362538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.964279 0.000000 3 H 1.089092 2.521058 0.000000 4 H 1.089092 2.521058 1.795596 0.000000 5 H 1.089092 2.521058 1.795596 1.795596 0.000000 Stoichiometry CH3Br Framework group C3V[C3(CBr),3SGV(H)] 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 -1.539738 2 35 0 0.000000 0.000000 0.424541 3 1 0 0.000000 1.036688 -1.873504 4 1 0 0.897798 -0.518344 -1.873504 5 1 0 -0.897798 -0.518344 -1.873504 --------------------------------------------------------------------- Rotational constants (GHZ): 155.5302952 9.3627889 9.3627889 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2439505323 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= 51 RedAO= T EigKep= 7.57D-04 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/514247/Gau-5726.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) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=7866223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2611.61667442 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0062 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 0.000000000 0.000000000 -0.000987861 2 35 0.000000000 0.000000000 -0.000106998 3 1 -0.000328740 -0.000000000 0.000364953 4 1 0.000164370 0.000284697 0.000364953 5 1 0.000164370 -0.000284697 0.000364953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987861 RMS 0.000337747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424766 RMS 0.000224493 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= -1.36D-04 DEPred=-1.25D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.0851D-01 2.1967D-01 Trust test= 1.09D+00 RLast= 7.32D-02 DXMaxT set to 3.02D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.20071 R2 0.00958 0.34754 R3 0.00958 -0.00058 0.34754 R4 0.00958 -0.00058 -0.00058 0.34754 A1 0.03318 -0.00385 -0.00385 -0.00385 0.13957 A2 0.03175 -0.00378 -0.00378 -0.00378 -0.02016 A3 0.02801 -0.00359 -0.00359 -0.00359 -0.01945 A4 -0.03348 0.00375 0.00375 0.00375 0.01983 A5 -0.02835 0.00349 0.00349 0.00349 0.01884 A6 -0.02756 0.00345 0.00345 0.00345 0.01870 D1 0.00417 -0.00017 -0.00017 -0.00017 -0.00054 D2 -0.00324 0.00014 0.00014 0.00014 0.00041 D3 0.00450 -0.00021 -0.00021 -0.00021 -0.00065 D4 0.00774 -0.00035 -0.00035 -0.00035 -0.00106 A2 A3 A4 A5 A6 A2 0.14043 A3 -0.01802 0.14574 A4 0.01990 0.02008 0.14109 A5 0.01776 0.01490 -0.01916 0.14479 A6 0.01745 0.01414 -0.01920 -0.01463 0.14604 D1 -0.00162 -0.00449 -0.00060 0.00334 0.00392 D2 0.00131 0.00370 0.00054 -0.00274 -0.00323 D3 -0.00184 -0.00498 -0.00060 0.00372 0.00436 D4 -0.00315 -0.00868 -0.00114 0.00646 0.00758 D1 D2 D3 D4 D1 0.00604 D2 -0.00308 0.00491 D3 0.00405 -0.00337 0.00679 D4 0.00712 -0.00594 0.00781 0.01610 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03817 0.05475 0.08948 0.15440 0.16000 Eigenvalues --- 0.21077 0.34813 0.34813 0.34833 RFO step: Lambda=-1.43259762D-06 EMin= 3.81745024D-02 Quartic linear search produced a step of 0.12982. Iteration 1 RMS(Cart)= 0.00123077 RMS(Int)= 0.00003596 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00003580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003580 ClnCor: largest displacement from symmetrization is 2.89D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71195 -0.00011 0.00156 -0.00029 0.00127 3.71322 R2 2.05809 -0.00042 -0.00023 -0.00116 -0.00139 2.05670 R3 2.05809 -0.00042 -0.00023 -0.00116 -0.00139 2.05670 R4 2.05809 -0.00042 -0.00023 -0.00116 -0.00139 2.05670 A1 1.88227 -0.00005 -0.00227 0.00003 -0.00222 1.88005 A2 1.88227 -0.00008 -0.00227 0.00005 -0.00222 1.88005 A3 1.88227 -0.00017 -0.00227 0.00006 -0.00222 1.88005 A4 1.93812 0.00001 0.00218 0.00000 0.00207 1.94020 A5 1.93812 0.00013 0.00218 -0.00006 0.00207 1.94020 A6 1.93812 0.00014 0.00218 -0.00007 0.00207 1.94020 D1 -2.05879 0.00011 0.00288 -0.00006 0.00286 -2.05593 D2 2.05879 -0.00009 -0.00288 0.00004 -0.00286 2.05593 D3 -2.05879 0.00012 0.00288 -0.00005 0.00286 -2.05593 D4 2.16561 0.00021 0.00576 -0.00009 0.00572 2.17133 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000224 0.000300 YES Maximum Displacement 0.003109 0.001800 NO RMS Displacement 0.001234 0.001200 NO Predicted change in Energy=-2.439734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.030418 2 35 0 -0.000000 0.000000 1.934535 3 1 0 1.036726 -0.000000 -0.361660 4 1 0 -0.518363 -0.897831 -0.361660 5 1 0 -0.518363 0.897831 -0.361660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.964953 0.000000 3 H 1.088358 2.519388 0.000000 4 H 1.088358 2.519388 1.795662 0.000000 5 H 1.088358 2.519388 1.795662 1.795662 0.000000 Stoichiometry CH3Br Framework group C3V[C3(CBr),3SGV(H)] 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 -1.540446 2 35 0 0.000000 0.000000 0.424507 3 1 0 0.000000 1.036726 -1.871689 4 1 0 0.897831 -0.518363 -1.871689 5 1 0 -0.897831 -0.518363 -1.871689 --------------------------------------------------------------------- Rotational constants (GHZ): 155.5187994 9.3619959 9.3619959 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2450327553 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= 51 RedAO= T EigKep= 7.57D-04 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/514247/Gau-5726.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) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=7866223. 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) = -2611.61667689 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0062 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 0.000000000 0.000000000 0.000035176 2 35 -0.000000000 -0.000000000 -0.000027959 3 1 0.000015851 -0.000000000 -0.000002406 4 1 -0.000007926 -0.000013728 -0.000002406 5 1 -0.000007926 0.000013728 -0.000002406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035176 RMS 0.000013639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027959 RMS 0.000010521 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.47D-06 DEPred=-2.44D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-03 DXNew= 5.0851D-01 2.8814D-02 Trust test= 1.01D+00 RLast= 9.60D-03 DXMaxT set to 3.02D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19707 R2 0.00514 0.35016 R3 0.00514 0.00203 0.35016 R4 0.00514 0.00203 0.00203 0.35016 A1 0.01380 -0.00493 -0.00493 -0.00493 0.13528 A2 0.01522 -0.00479 -0.00479 -0.00479 -0.02408 A3 0.01902 -0.00439 -0.00439 -0.00439 -0.02240 A4 -0.01210 0.00463 0.00463 0.00463 0.02425 A5 -0.01735 0.00406 0.00406 0.00406 0.02192 A6 -0.01808 0.00402 0.00402 0.00402 0.02159 D1 -0.00517 -0.00047 -0.00047 -0.00047 -0.00172 D2 0.00451 0.00062 0.00062 0.00062 0.00140 D3 -0.00582 -0.00078 -0.00078 -0.00078 -0.00197 D4 -0.01033 -0.00140 -0.00140 -0.00140 -0.00337 A2 A3 A4 A5 A6 A2 0.13681 A3 -0.02080 0.14346 A4 0.02389 0.02295 0.13646 A5 0.02060 0.01709 -0.02224 0.14259 A6 0.02013 0.01625 -0.02206 -0.01672 0.14405 D1 -0.00263 -0.00507 0.00076 0.00412 0.00460 D2 0.00218 0.00427 -0.00057 -0.00345 -0.00387 D3 -0.00300 -0.00573 0.00090 0.00465 0.00519 D4 -0.00518 -0.01000 0.00147 0.00811 0.00906 D1 D2 D3 D4 D1 0.00553 D2 -0.00272 0.00468 D3 0.00356 -0.00305 0.00633 D4 0.00628 -0.00538 0.00703 0.01476 ITU= 1 1 1 0 Eigenvalues --- 0.03684 0.05482 0.08971 0.15356 0.16000 Eigenvalues --- 0.20843 0.34813 0.34813 0.35492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.98712713D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99132 0.00868 Iteration 1 RMS(Cart)= 0.00003609 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.07D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71322 -0.00003 -0.00001 -0.00014 -0.00015 3.71307 R2 2.05670 0.00002 0.00001 0.00004 0.00005 2.05675 R3 2.05670 0.00002 0.00001 0.00004 0.00005 2.05675 R4 2.05670 0.00002 0.00001 0.00004 0.00005 2.05675 A1 1.88005 -0.00000 0.00002 -0.00001 0.00001 1.88006 A2 1.88005 -0.00000 0.00002 -0.00001 0.00001 1.88006 A3 1.88005 -0.00000 0.00002 -0.00001 0.00001 1.88006 A4 1.94020 0.00000 -0.00002 0.00001 -0.00001 1.94019 A5 1.94020 0.00000 -0.00002 0.00001 -0.00001 1.94019 A6 1.94020 0.00000 -0.00002 0.00001 -0.00001 1.94019 D1 -2.05593 0.00000 -0.00002 0.00001 -0.00001 -2.05594 D2 2.05593 -0.00000 0.00002 -0.00001 0.00001 2.05594 D3 -2.05593 0.00000 -0.00002 0.00001 -0.00001 -2.05594 D4 2.17133 0.00000 -0.00005 0.00002 -0.00003 2.17130 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-3.185640D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.965 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.7191 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.7191 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.1651 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.1651 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.1651 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -117.796 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 117.796 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -117.796 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 124.408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.030418 2 35 0 -0.000000 0.000000 1.934535 3 1 0 1.036726 -0.000000 -0.361660 4 1 0 -0.518363 -0.897831 -0.361660 5 1 0 -0.518363 0.897831 -0.361660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.964953 0.000000 3 H 1.088358 2.519388 0.000000 4 H 1.088358 2.519388 1.795662 0.000000 5 H 1.088358 2.519388 1.795662 1.795662 0.000000 Stoichiometry CH3Br Framework group C3V[C3(CBr),3SGV(H)] 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 -1.540446 2 35 0 0.000000 0.000000 0.424507 3 1 0 0.000000 1.036726 -1.871689 4 1 0 0.897831 -0.518363 -1.871689 5 1 0 -0.897831 -0.518363 -1.871689 --------------------------------------------------------------------- Rotational constants (GHZ): 155.5187994 9.3619959 9.3619959 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.89632 -61.85917 -56.38011 -56.37627 -56.37627 Alpha occ. eigenvalues -- -10.24105 -8.57129 -6.52557 -6.51229 -6.51229 Alpha occ. eigenvalues -- -2.64115 -2.63741 -2.63741 -2.62682 -2.62682 Alpha occ. eigenvalues -- -0.79606 -0.66916 -0.44638 -0.44638 -0.38191 Alpha occ. eigenvalues -- -0.27220 -0.27220 Alpha virt. eigenvalues -- 0.00281 0.10396 0.14474 0.14474 0.28473 Alpha virt. eigenvalues -- 0.42949 0.42949 0.45266 0.48338 0.48338 Alpha virt. eigenvalues -- 0.51444 0.51444 0.53724 0.66905 0.66905 Alpha virt. eigenvalues -- 0.77910 0.87036 0.87036 0.96208 1.22535 Alpha virt. eigenvalues -- 1.55625 1.69507 1.69507 2.08703 2.21031 Alpha virt. eigenvalues -- 2.21031 4.12616 8.60191 72.53663 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091792 0.251797 0.372749 0.372749 0.372749 2 Br 0.251797 34.995828 -0.037121 -0.037121 -0.037121 3 H 0.372749 -0.037121 0.521998 -0.028496 -0.028496 4 H 0.372749 -0.037121 -0.028496 0.521998 -0.028496 5 H 0.372749 -0.037121 -0.028496 -0.028496 0.521998 Mulliken charges: 1 1 C -0.461836 2 Br -0.136261 3 H 0.199366 4 H 0.199366 5 H 0.199366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.136261 2 Br -0.136261 Electronic spatial extent (au): = 176.3747 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.9380 Tot= 1.9380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4985 YY= -25.4985 ZZ= -21.5834 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3050 YY= -1.3050 ZZ= 2.6100 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.7748 ZZZ= 10.7185 XYY= 0.0000 XXY= -0.7748 XXZ= 2.4418 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.4418 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3282 YYYY= -34.3282 ZZZZ= -153.9410 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.4324 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -11.4427 XXZZ= -30.6760 YYZZ= -30.6760 XXYZ= 1.4324 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 8.824503275529D+01 E-N=-6.402707189088D+03 KE= 2.595568543588D+03 Symmetry A' KE= 2.216464470324D+03 Symmetry A" KE= 3.791040732642D+02 B after Tr= -0.000000 0.000000 -0.029259 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 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.96495321 B2=1.0883575 B3=1.0883575 B4=1.0883575 A1=107.71909875 A2=107.71909875 A3=107.71909875 D1=120. D2=-120. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C1H3Br1\PLAMPKIN\31-Aug-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH3Br Bromomethane\\ 0,1\C,0.,0.,-0.0304178006\Br,0.,0.,1.9345354094\H,1.036725912,0.,-0.36 16600596\H,-0.518362956,-0.8978309765,-0.3616600596\H,-0.518362956,0.8 978309765,-0.3616600596\\Version=ES64L-G16RevC.01\State=1-A1\HF=-2611. 6166769\RMSD=5.328e-09\RMSF=1.364e-05\Dipole=0.,0.,-0.7624588\Quadrupo le=-0.9702454,-0.9702454,1.9404909,0.,0.,0.\PG=C03V [C3(C1Br1),3SGV(H1 )]\\@ The archive entry for this job was punched. IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 1 minutes 14.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 13:48:29 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/514247/Gau-5726.chk" ------------------ CH3Br Bromomethane ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,-0.0304178006 Br,0,0.,0.,1.9345354094 H,0,1.036725912,0.,-0.3616600596 H,0,-0.518362956,-0.8978309765,-0.3616600596 H,0,-0.518362956,0.8978309765,-0.3616600596 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.965 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0884 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7191 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.7191 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.7191 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.1651 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.1651 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1651 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -117.796 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 117.796 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -117.796 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 124.408 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 -0.000000 0.000000 -0.030418 2 35 0 -0.000000 0.000000 1.934535 3 1 0 1.036726 -0.000000 -0.361660 4 1 0 -0.518363 -0.897831 -0.361660 5 1 0 -0.518363 0.897831 -0.361660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.964953 0.000000 3 H 1.088358 2.519388 0.000000 4 H 1.088358 2.519388 1.795662 0.000000 5 H 1.088358 2.519388 1.795662 1.795662 0.000000 Stoichiometry CH3Br Framework group C3V[C3(CBr),3SGV(H)] 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 -1.540446 2 35 0 0.000000 0.000000 0.424507 3 1 0 0.000000 1.036726 -1.871689 4 1 0 0.897831 -0.518363 -1.871689 5 1 0 -0.897831 -0.518363 -1.871689 --------------------------------------------------------------------- Rotational constants (GHZ): 155.5187994 9.3619959 9.3619959 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2450327553 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= 51 RedAO= T EigKep= 7.57D-04 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/514247/Gau-5726.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) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=7866223. 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) = -2611.61667689 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 51 NOA= 22 NOB= 22 NVA= 29 NVB= 29 **** Warning!!: The largest alpha MO coefficient is 0.19648875D+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=7842812. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.32D-15 8.33D-09 XBig12= 3.04D+01 4.78D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.32D-15 8.33D-09 XBig12= 2.67D+00 5.85D-01. 12 vectors produced by pass 2 Test12= 5.32D-15 8.33D-09 XBig12= 5.76D-02 9.41D-02. 12 vectors produced by pass 3 Test12= 5.32D-15 8.33D-09 XBig12= 1.45D-04 2.79D-03. 12 vectors produced by pass 4 Test12= 5.32D-15 8.33D-09 XBig12= 1.46D-07 1.23D-04. 7 vectors produced by pass 5 Test12= 5.32D-15 8.33D-09 XBig12= 8.29D-11 2.04D-06. 3 vectors produced by pass 6 Test12= 5.32D-15 8.33D-09 XBig12= 3.50D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 70 with 12 vectors. Isotropic polarizability for W= 0.000000 26.62 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) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.89632 -61.85917 -56.38011 -56.37627 -56.37627 Alpha occ. eigenvalues -- -10.24105 -8.57129 -6.52557 -6.51229 -6.51229 Alpha occ. eigenvalues -- -2.64115 -2.63741 -2.63741 -2.62682 -2.62682 Alpha occ. eigenvalues -- -0.79606 -0.66916 -0.44638 -0.44638 -0.38191 Alpha occ. eigenvalues -- -0.27220 -0.27220 Alpha virt. eigenvalues -- 0.00281 0.10396 0.14474 0.14474 0.28473 Alpha virt. eigenvalues -- 0.42949 0.42949 0.45266 0.48338 0.48338 Alpha virt. eigenvalues -- 0.51444 0.51444 0.53724 0.66905 0.66905 Alpha virt. eigenvalues -- 0.77910 0.87036 0.87036 0.96208 1.22535 Alpha virt. eigenvalues -- 1.55625 1.69507 1.69507 2.08703 2.21031 Alpha virt. eigenvalues -- 2.21031 4.12616 8.60191 72.53663 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091792 0.251797 0.372749 0.372749 0.372749 2 Br 0.251797 34.995828 -0.037121 -0.037121 -0.037121 3 H 0.372749 -0.037121 0.521998 -0.028496 -0.028496 4 H 0.372749 -0.037121 -0.028496 0.521998 -0.028496 5 H 0.372749 -0.037121 -0.028496 -0.028496 0.521998 Mulliken charges: 1 1 C -0.461836 2 Br -0.136261 3 H 0.199366 4 H 0.199366 5 H 0.199366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.136261 2 Br -0.136261 APT charges: 1 1 C 0.246449 2 Br -0.219553 3 H -0.008965 4 H -0.008965 5 H -0.008965 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.219553 2 Br -0.219553 Electronic spatial extent (au): = 176.3747 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.9380 Tot= 1.9380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4985 YY= -25.4985 ZZ= -21.5834 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3050 YY= -1.3050 ZZ= 2.6100 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.7748 ZZZ= 10.7185 XYY= 0.0000 XXY= -0.7748 XXZ= 2.4418 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.4418 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3282 YYYY= -34.3282 ZZZZ= -153.9410 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.4324 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -11.4427 XXZZ= -30.6760 YYZZ= -30.6760 XXYZ= 1.4324 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 8.824503275529D+01 E-N=-6.402707189244D+03 KE= 2.595568543598D+03 Symmetry A' KE= 2.216464470338D+03 Symmetry A" KE= 3.791040732603D+02 Exact polarizability: 21.915 0.000 21.914 -0.000 0.000 36.026 Approx polarizability: 31.167 -0.000 31.167 0.000 0.000 53.603 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 --- -16.0327 -7.9029 -7.8884 -0.0043 0.0074 0.0178 Low frequencies --- 594.4994 970.8022 970.8022 Diagonal vibrational polarizability: 0.2414487 0.2414550 1.5121435 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 A1 E E Frequencies -- 594.4994 970.8022 970.8022 Red. masses -- 5.8821 1.1385 1.1385 Frc consts -- 1.2248 0.6322 0.6322 IR Inten -- 13.9505 5.9216 5.9214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.60 -0.00 -0.11 0.00 -0.11 0.00 -0.00 2 35 -0.00 -0.00 -0.11 0.00 0.01 -0.00 0.01 -0.00 0.00 3 1 -0.00 -0.04 0.46 0.00 0.13 0.76 0.25 -0.00 -0.00 4 1 -0.04 0.02 0.46 0.05 0.22 -0.38 0.16 0.05 0.66 5 1 0.04 0.02 0.46 -0.05 0.22 -0.38 0.16 -0.05 -0.66 4 5 6 A1 E E Frequencies -- 1355.3926 1506.4802 1506.4802 Red. masses -- 1.1338 1.0605 1.0605 Frc consts -- 1.2272 1.4181 1.4181 IR Inten -- 27.6682 5.3193 5.3192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.11 -0.00 -0.07 0.00 -0.07 0.00 -0.00 2 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 0.00 0.18 0.54 0.01 -0.14 -0.30 0.74 0.00 0.00 4 1 0.16 -0.09 0.54 0.38 0.53 0.14 0.07 0.37 -0.26 5 1 -0.16 -0.09 0.54 -0.38 0.52 0.15 0.09 -0.39 0.26 7 8 9 A1 E E Frequencies -- 3107.6338 3217.2499 3217.2499 Red. masses -- 1.0254 1.1104 1.1104 Frc consts -- 5.8344 6.7716 6.7716 IR Inten -- 16.0072 3.5740 3.5739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 -0.10 0.00 -0.00 -0.00 -0.10 0.00 2 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 1 -0.00 0.55 -0.16 -0.02 -0.00 0.00 -0.00 0.78 -0.23 4 1 0.48 -0.28 -0.16 0.58 -0.34 -0.20 -0.34 0.18 0.12 5 1 -0.48 -0.28 -0.16 0.58 0.34 0.20 0.34 0.18 0.12 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 93.94181 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.604650 192.773125 192.773125 X 0.000000 0.291541 0.956558 Y 0.000000 0.956558 -0.291541 Z 1.000000 -0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.46373 0.44930 0.44930 Rotational constants (GHZ): 155.51880 9.36200 9.36200 Zero-point vibrational energy 98372.5 (Joules/Mol) 23.51158 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 855.35 1396.77 1396.77 1950.11 2167.49 (Kelvin) 2167.49 4471.19 4628.90 4628.91 Zero-point correction= 0.037468 (Hartree/Particle) Thermal correction to Energy= 0.040565 Thermal correction to Enthalpy= 0.041509 Thermal correction to Gibbs Free Energy= 0.013591 Sum of electronic and zero-point Energies= -2611.579209 Sum of electronic and thermal Energies= -2611.576112 Sum of electronic and thermal Enthalpies= -2611.575168 Sum of electronic and thermal Free Energies= -2611.603085 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.455 8.096 58.757 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.532 Rotational 0.889 2.981 18.511 Vibrational 23.677 2.134 0.714 Vibration 1 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.560260D-06 -6.251610 -14.394865 Total V=0 0.960505D+11 10.982500 25.288140 Vib (Bot) 0.631772D-17 -17.199439 -39.603173 Vib (Bot) 1 0.252588D+00 -0.597587 -1.375994 Vib (V=0) 0.108310D+01 0.034670 0.079832 Vib (V=0) 1 0.106018D+01 0.025379 0.058438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.357884D+08 7.553742 17.393134 Rotational 0.247792D+04 3.394087 7.815174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 0.000035165 2 35 0.000000000 -0.000000000 -0.000027951 3 1 0.000015851 -0.000000000 -0.000002405 4 1 -0.000007925 -0.000013727 -0.000002405 5 1 -0.000007925 0.000013727 -0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035165 RMS 0.000013636 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027951 RMS 0.000010519 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 0.17549 R2 0.00268 0.35742 R3 0.00268 0.00194 0.35742 R4 0.00268 0.00194 0.00194 0.35742 A1 0.00453 -0.00331 0.00064 0.00005 0.02085 A2 0.00717 0.00124 -0.00395 -0.00142 -0.00817 A3 0.01422 -0.00118 -0.00054 -0.00649 -0.01513 A4 -0.00113 0.00439 0.00396 -0.00771 -0.00853 A5 -0.01084 0.00704 -0.00792 0.00713 -0.01174 A6 -0.01221 -0.00841 0.00755 0.00790 0.02256 D1 -0.00920 0.00077 -0.00062 0.00515 -0.01550 D2 0.00798 -0.00075 -0.00403 0.00017 0.00946 D3 -0.01041 0.00396 0.00085 0.00119 0.00632 D4 -0.01839 0.00471 0.00488 0.00102 -0.00314 A2 A3 A4 A5 A6 A2 0.03972 A3 -0.02637 0.07849 A4 -0.00133 0.02493 0.04152 A5 0.02334 -0.03419 -0.02486 0.07372 A6 -0.02684 -0.02523 -0.03071 -0.02778 0.08602 D1 -0.01342 0.02023 -0.01232 0.01414 0.00628 D2 -0.01268 0.00990 -0.00929 0.00671 -0.00365 D3 -0.01699 -0.00135 0.00387 0.00813 -0.00079 D4 -0.00430 -0.01125 0.01315 0.00142 0.00286 D1 D2 D3 D4 D1 0.03389 D2 0.00147 0.02126 D3 0.00046 0.01144 0.02185 D4 -0.00102 -0.00982 0.01042 0.02024 ITU= 0 Eigenvalues --- 0.03625 0.04859 0.07707 0.12807 0.13341 Eigenvalues --- 0.18700 0.35643 0.35667 0.36182 Angle between quadratic step and forces= 28.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.61D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71322 -0.00003 0.00000 -0.00017 -0.00017 3.71305 R2 2.05670 0.00002 0.00000 0.00005 0.00005 2.05674 R3 2.05670 0.00002 0.00000 0.00005 0.00005 2.05674 R4 2.05670 0.00002 0.00000 0.00005 0.00005 2.05674 A1 1.88005 -0.00000 0.00000 0.00001 0.00001 1.88007 A2 1.88005 -0.00000 0.00000 0.00001 0.00001 1.88007 A3 1.88005 -0.00000 0.00000 0.00001 0.00001 1.88007 A4 1.94020 0.00000 0.00000 -0.00001 -0.00001 1.94018 A5 1.94020 0.00000 0.00000 -0.00001 -0.00001 1.94018 A6 1.94020 0.00000 0.00000 -0.00001 -0.00001 1.94018 D1 -2.05593 0.00000 0.00000 -0.00002 -0.00002 -2.05594 D2 2.05593 -0.00000 0.00000 0.00002 0.00002 2.05594 D3 -2.05593 0.00000 0.00000 -0.00002 -0.00002 -2.05594 D4 2.17133 0.00000 0.00000 -0.00003 -0.00003 2.17130 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-3.382022D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.965 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.7191 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.7191 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.1651 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.1651 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.1651 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -117.796 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 117.796 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -117.796 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 124.408 -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 0.762459D+00 0.193798D+01 0.646439D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.762459D+00 -0.193798D+01 -0.646439D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.266181D+02 0.394439D+01 0.438872D+01 aniso 0.141116D+02 0.209112D+01 0.232669D+01 xx 0.219138D+02 0.324729D+01 0.361310D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.219145D+02 0.324740D+01 0.361322D+01 zx 0.467949D-04 0.693429D-05 0.771543D-05 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.360258D+02 0.533847D+01 0.593985D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.05748131 35 -0.00000000 -0.00000000 -3.65574210 1 1.95912804 0.00000000 0.68343846 1 -0.97956402 1.69665465 0.68343846 1 -0.97956402 -1.69665465 0.68343846 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.762459D+00 0.193798D+01 0.646439D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.762459D+00 0.193798D+01 0.646439D+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 0.266181D+02 0.394439D+01 0.438872D+01 aniso 0.141116D+02 0.209112D+01 0.232669D+01 xx 0.219138D+02 0.324729D+01 0.361310D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.219145D+02 0.324740D+01 0.361322D+01 zx -0.467949D-04 -0.693429D-05 -0.771543D-05 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.360258D+02 0.533847D+01 0.593985D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C1H3Br1\PLAMPKIN\31-Aug-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\CH3Br Bromomethane\\0,1\C,0.,0.,-0.0304178006\Br,0.,0.,1.934535409 4\H,1.036725912,0.,-0.3616600596\H,-0.518362956,-0.8978309765,-0.36166 00596\H,-0.518362956,0.8978309765,-0.3616600596\\Version=ES64L-G16RevC .01\State=1-A1\HF=-2611.6166769\RMSD=5.833e-10\RMSF=1.364e-05\ZeroPoin t=0.0374681\Thermal=0.0405646\ETot=-2611.5761123\HTot=-2611.5751681\GT ot=-2611.6030855\Dipole=0.,0.,-0.7624587\DipoleDeriv=0.0608866,0.,0.00 00057,0.,0.0608902,0.,0.0000125,0.,0.6175712,-0.1467249,0.,-0.0000039, 0.,-0.1467249,0.,-0.0000072,0.,-0.36521,-0.030953,0.,0.0391976,0.,0.08 81782,0.,0.0557863,0.,-0.0841209,0.0583955,-0.0515856,-0.0195992,-0.05 15862,-0.001171,-0.0339472,-0.0278945,-0.0483127,-0.0841205,0.0583955, 0.0515856,-0.0195992,0.0515862,-0.001171,0.0339472,-0.0278945,0.048312 7,-0.0841205\Polar=21.9138265,0.,21.9145463,0.0000468,0.,36.0257921\Qu adrupole=-0.9702455,-0.9702455,1.9404911,0.,0.,0.\PG=C03V [C3(C1Br1),3 SGV(H1)]\NImag=0\\0.58081014,0.,0.58081002,-0.00000024,0.,0.29962744,- 0.02597441,0.,0.00000011,0.01608775,0.,-0.02597453,0.,0.,0.01608788,0. 00000001,0.,-0.11209081,-0.00000001,0.,0.17548892,-0.31645700,0.,0.080 34443,0.00615118,0.,-0.00393469,0.33290997,0.,-0.05343364,0.,0.,0.0004 3992,0.,0.,0.04775712,0.08533106,0.,-0.06251217,0.01825803,0.,-0.02113 276,-0.08379734,0.,0.07301058,-0.11918942,-0.11389242,-0.04017218,0.00 186774,0.00247305,0.00196735,-0.01130207,-0.02606657,-0.00989587,0.119 04533,-0.11389239,-0.25070104,-0.06958029,0.00247305,0.00472337,0.0034 0756,0.00195578,0.00261830,0.00144814,0.12347480,0.26162176,-0.0426654 7,-0.07389882,-0.06251220,-0.00912904,-0.01581195,-0.02113272,0.003693 81,0.00929415,0.00531718,0.04189867,0.07257063,0.07301058,-0.11918942, 0.11389242,-0.04017218,0.00186774,-0.00247305,0.00196735,-0.01130207,0 .02606657,-0.00989587,0.00957849,-0.01401117,0.00620207,0.11904533,0.1 1389239,-0.25070104,0.06958029,-0.00247305,0.00472337,-0.00340756,-0.0 0195578,0.00261830,-0.00144814,0.01401117,-0.01826226,0.00784600,-0.12 347480,0.26162176,-0.04266547,0.07389882,-0.06251220,-0.00912904,0.015 81195,-0.02113272,0.00369381,-0.00929415,0.00531718,0.00620207,-0.0078 4600,0.00531718,0.04189867,-0.07257063,0.07301058\\0.,0.,-0.00003517,0 .,0.,0.00002795,-0.00001585,0.,0.00000240,0.00000793,0.00001373,0.0000 0240,0.00000793,-0.00001373,0.00000240\\\@ The archive entry for this job was punched. MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 47.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 13:48:36 2020.