Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402544/Gau-31045.inp" -scrdir="/scratch/webmo-13362/402544/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31046. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Aug-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; -------------------------- C2H4Br(+1) ethyl bromonium -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 Br 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.76403 B2 1.90066 B3 1.11326 B4 1.11326 B5 1.11326 B6 1.11326 A1 62.35076 A2 112.87448 A3 112.87448 A4 112.87448 A5 112.87448 D1 108.00039 D2 -108.00039 D3 108.00039 D4 -108.00039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.764 estimate D2E/DX2 ! ! R2 R(1,3) 1.9007 estimate D2E/DX2 ! ! R3 R(1,6) 1.1133 estimate D2E/DX2 ! ! R4 R(1,7) 1.1133 estimate D2E/DX2 ! ! R5 R(2,3) 1.9007 estimate D2E/DX2 ! ! R6 R(2,4) 1.1133 estimate D2E/DX2 ! ! R7 R(2,5) 1.1133 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.8745 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.8745 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.6322 estimate D2E/DX2 ! ! A4 A(3,1,7) 115.6322 estimate D2E/DX2 ! ! A5 A(6,1,7) 122.3894 estimate D2E/DX2 ! ! A6 A(1,2,4) 112.8745 estimate D2E/DX2 ! ! A7 A(1,2,5) 112.8745 estimate D2E/DX2 ! ! A8 A(3,2,4) 115.6322 estimate D2E/DX2 ! ! A9 A(3,2,5) 115.6322 estimate D2E/DX2 ! ! A10 A(4,2,5) 122.3894 estimate D2E/DX2 ! ! D1 D(6,1,2,4) -143.9992 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,4) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 143.9992 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 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 6 0 0.000000 0.000000 1.764032 3 35 0 1.683615 0.000000 0.882016 4 1 0 -0.316968 0.975504 2.196770 5 1 0 -0.316968 -0.975504 2.196770 6 1 0 -0.316968 -0.975504 -0.432738 7 1 0 -0.316968 0.975504 -0.432738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.764032 0.000000 3 Br 1.900661 1.900661 0.000000 4 H 2.424433 1.113256 2.585057 0.000000 5 H 2.424433 1.113256 2.585057 1.951008 0.000000 6 H 1.113256 2.424433 2.585057 3.274254 2.629507 7 H 1.113256 2.424433 2.585057 2.629507 3.274254 6 7 6 H 0.000000 7 H 1.951008 0.000000 Stoichiometry C2H4Br(1+) Framework group C2V[C2(Br),SGV(C2),X(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.882016 -1.130562 2 6 0 0.000000 -0.882016 -1.130562 3 35 0 0.000000 0.000000 0.553053 4 1 0 -0.975504 -1.314754 -1.447530 5 1 0 0.975504 -1.314754 -1.447530 6 1 0 0.975504 1.314754 -1.447530 7 1 0 -0.975504 1.314754 -1.447530 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1457422 7.6535551 5.7537330 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 155 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 174.3083752559 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.48D-03 NBF= 29 8 12 19 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 12 19 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3799369. 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) = -2649.94270625 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.21865 -62.18067 -56.70027 -56.69920 -56.69602 Alpha occ. eigenvalues -- -10.50473 -10.50466 -8.89321 -6.84434 -6.84070 Alpha occ. eigenvalues -- -6.82969 -2.96262 -2.96247 -2.95339 -2.95046 Alpha occ. eigenvalues -- -2.94841 -1.14690 -0.91023 -0.87355 -0.72529 Alpha occ. eigenvalues -- -0.69936 -0.64671 -0.63244 -0.55108 -0.54800 Alpha virt. eigenvalues -- -0.28345 -0.21909 -0.16286 -0.11427 -0.08754 Alpha virt. eigenvalues -- -0.05148 -0.01435 0.05183 0.17126 0.17538 Alpha virt. eigenvalues -- 0.18614 0.20168 0.24113 0.25648 0.26579 Alpha virt. eigenvalues -- 0.27635 0.34929 0.39976 0.48927 0.51464 Alpha virt. eigenvalues -- 0.59589 0.59804 0.64073 0.64823 0.68322 Alpha virt. eigenvalues -- 0.78647 0.81006 1.06833 1.31319 1.36830 Alpha virt. eigenvalues -- 1.40868 1.57757 1.66987 1.80006 1.82497 Alpha virt. eigenvalues -- 1.83364 1.88385 1.96488 2.16325 3.79441 Alpha virt. eigenvalues -- 3.96922 8.34286 73.21168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193926 0.232456 0.177291 -0.015100 -0.015100 0.363639 2 C 0.232456 5.193926 0.177291 0.363639 0.363639 -0.015100 3 Br 0.177291 0.177291 34.349902 -0.027119 -0.027119 -0.027119 4 H -0.015100 0.363639 -0.027119 0.393343 -0.014462 0.000262 5 H -0.015100 0.363639 -0.027119 -0.014462 0.393343 0.000059 6 H 0.363639 -0.015100 -0.027119 0.000262 0.000059 0.393343 7 H 0.363639 -0.015100 -0.027119 0.000059 0.000262 -0.014462 7 1 C 0.363639 2 C -0.015100 3 Br -0.027119 4 H 0.000059 5 H 0.000262 6 H -0.014462 7 H 0.393343 Mulliken charges: 1 1 C -0.300751 2 C -0.300751 3 Br 0.403990 4 H 0.299378 5 H 0.299378 6 H 0.299378 7 H 0.299378 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298005 2 C 0.298005 3 Br 0.403990 Electronic spatial extent (au): = 246.6847 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.7129 Tot= 2.7129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9393 YY= -23.0717 ZZ= -21.1053 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5672 YY= 0.3004 ZZ= 2.2668 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 12.8398 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1955 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.7372 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.5352 YYYY= -92.2521 ZZZZ= -150.5267 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.1086 XXZZ= -26.1559 YYZZ= -29.8003 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.743083752559D+02 E-N=-6.648609069774D+03 KE= 2.633271339284D+03 Symmetry A1 KE= 1.883102499189D+03 Symmetry A2 KE= 4.499792399807D+01 Symmetry B1 KE= 3.366924351541D+02 Symmetry B2 KE= 3.684784809430D+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 -0.045212161 0.000000000 0.060078631 2 6 -0.045212161 0.000000000 -0.060078631 3 35 0.045852490 0.000000000 0.000000000 4 1 0.011142958 -0.016528983 -0.003339038 5 1 0.011142958 0.016528983 -0.003339038 6 1 0.011142958 0.016528983 0.003339038 7 1 0.011142958 -0.016528983 0.003339038 ------------------------------------------------------------------- Cartesian Forces: Max 0.060078631 RMS 0.026765028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077991216 RMS 0.021107522 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02457 0.04691 0.04724 0.15257 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18157 Eigenvalues --- 0.18214 0.32258 0.32258 0.32258 0.32258 RFO step: Lambda=-4.45637102D-02 EMin= 2.45691526D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.04795566 RMS(Int)= 0.01338236 Iteration 2 RMS(Cart)= 0.01752937 RMS(Int)= 0.00140491 Iteration 3 RMS(Cart)= 0.00003154 RMS(Int)= 0.00140424 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140424 ClnCor: largest displacement from symmetrization is 9.74D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33354 -0.07799 0.00000 -0.25849 -0.25808 3.07546 R2 3.59173 0.02552 0.00000 0.07330 0.07313 3.66486 R3 2.10375 -0.01895 0.00000 -0.03397 -0.03397 2.06978 R4 2.10375 -0.01895 0.00000 -0.03397 -0.03397 2.06978 R5 3.59173 0.02552 0.00000 0.07330 0.07313 3.66486 R6 2.10375 -0.01895 0.00000 -0.03397 -0.03397 2.06978 R7 2.10375 -0.01895 0.00000 -0.03397 -0.03397 2.06978 A1 1.97003 0.00701 0.00000 0.03214 0.03081 2.00084 A2 1.97003 0.00701 0.00000 0.03214 0.03081 2.00084 A3 2.01816 -0.00525 0.00000 -0.02913 -0.03142 1.98675 A4 2.01816 -0.00525 0.00000 -0.02913 -0.03142 1.98675 A5 2.13610 -0.00529 0.00000 -0.01019 -0.01266 2.12344 A6 1.97003 0.00701 0.00000 0.03214 0.03081 2.00084 A7 1.97003 0.00701 0.00000 0.03214 0.03081 2.00084 A8 2.01816 -0.00525 0.00000 -0.02913 -0.03142 1.98675 A9 2.01816 -0.00525 0.00000 -0.02913 -0.03142 1.98675 A10 2.13610 -0.00529 0.00000 -0.01019 -0.01266 2.12344 D1 -2.51326 -0.00925 0.00000 -0.06622 -0.06551 -2.57878 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.51326 0.00925 0.00000 0.06622 0.06551 2.57878 Item Value Threshold Converged? Maximum Force 0.077991 0.000450 NO RMS Force 0.021108 0.000300 NO Maximum Displacement 0.129039 0.001800 NO RMS Displacement 0.062509 0.001200 NO Predicted change in Energy=-2.185160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034106 0.000000 0.068285 2 6 0 -0.034106 0.000000 1.695747 3 35 0 1.726278 0.000000 0.882016 4 1 0 -0.310580 0.956392 2.152380 5 1 0 -0.310580 -0.956392 2.152380 6 1 0 -0.310580 -0.956392 -0.388349 7 1 0 -0.310580 0.956392 -0.388349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.627463 0.000000 3 Br 1.939359 1.939359 0.000000 4 H 2.309671 1.095280 2.584048 0.000000 5 H 2.309671 1.095280 2.584048 1.912785 0.000000 6 H 1.095280 2.309671 2.584048 3.180259 2.540729 7 H 1.095280 2.309671 2.584048 2.540729 3.180259 6 7 6 H 0.000000 7 H 1.912785 0.000000 Stoichiometry C2H4Br(1+) Framework group C2V[C2(Br),SGV(C2),X(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.813731 -1.186423 2 6 0 0.000000 -0.813731 -1.186423 3 35 0 0.000000 0.000000 0.573962 4 1 0 -0.956392 -1.270364 -1.462897 5 1 0 0.956392 -1.270364 -1.462897 6 1 0 0.956392 1.270364 -1.462897 7 1 0 -0.956392 1.270364 -1.462897 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3743117 7.1200897 5.6347587 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 155 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 173.3744780518 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.48D-03 NBF= 29 8 12 19 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 12 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/402544/Gau-31046.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) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3799416. 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) = -2649.96889631 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0063 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 -0.031034377 0.000000000 0.057670140 2 6 -0.031034377 0.000000000 -0.057670140 3 35 0.034249974 0.000000000 0.000000000 4 1 0.006954695 -0.006951054 0.002122032 5 1 0.006954695 0.006951054 0.002122032 6 1 0.006954695 0.006951054 -0.002122032 7 1 0.006954695 -0.006951054 -0.002122032 ------------------------------------------------------------------- Cartesian Forces: Max 0.057670140 RMS 0.021991089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060460743 RMS 0.015537382 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.62D-02 DEPred=-2.19D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4185D-01 Trust test= 1.20D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02544 0.03943 0.04547 0.07551 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16281 0.17995 Eigenvalues --- 0.18098 0.32258 0.32258 0.32258 0.37103 RFO step: Lambda=-3.23666694D-03 EMin= 2.54449260D-02 Quartic linear search produced a step of 1.32148. Iteration 1 RMS(Cart)= 0.04843664 RMS(Int)= 0.05060130 Iteration 2 RMS(Cart)= 0.05596000 RMS(Int)= 0.00840919 Iteration 3 RMS(Cart)= 0.00832556 RMS(Int)= 0.00501793 Iteration 4 RMS(Cart)= 0.00001161 RMS(Int)= 0.00501791 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00501791 ClnCor: largest displacement from symmetrization is 2.58D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07546 -0.06046 -0.34105 -0.08521 -0.42448 2.65098 R2 3.66486 0.01850 0.09664 0.01566 0.11167 3.77653 R3 2.06978 -0.00694 -0.04489 0.03347 -0.01142 2.05836 R4 2.06978 -0.00694 -0.04489 0.03347 -0.01142 2.05836 R5 3.66486 0.01850 0.09664 0.01566 0.11167 3.77653 R6 2.06978 -0.00694 -0.04489 0.03347 -0.01142 2.05836 R7 2.06978 -0.00694 -0.04489 0.03347 -0.01142 2.05836 A1 2.00084 0.00701 0.04071 0.02833 0.06359 2.06443 A2 2.00084 0.00701 0.04071 0.02833 0.06359 2.06443 A3 1.98675 -0.00492 -0.04152 0.00200 -0.04742 1.93933 A4 1.98675 -0.00492 -0.04152 0.00200 -0.04742 1.93933 A5 2.12344 -0.00718 -0.01673 -0.04400 -0.06880 2.05464 A6 2.00084 0.00701 0.04071 0.02833 0.06359 2.06443 A7 2.00084 0.00701 0.04071 0.02833 0.06359 2.06443 A8 1.98675 -0.00492 -0.04152 0.00200 -0.04742 1.93933 A9 1.98675 -0.00492 -0.04152 0.00200 -0.04742 1.93933 A10 2.12344 -0.00718 -0.01673 -0.04400 -0.06880 2.05464 D1 -2.57878 -0.00839 -0.08658 -0.00496 -0.08798 -2.66676 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.57878 0.00839 0.08658 0.00496 0.08798 2.66676 Item Value Threshold Converged? Maximum Force 0.060461 0.000450 NO RMS Force 0.015537 0.000300 NO Maximum Displacement 0.212239 0.001800 NO RMS Displacement 0.089639 0.001200 NO Predicted change in Energy=-2.748087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079026 0.000000 0.180596 2 6 0 -0.079026 0.000000 1.583435 3 35 0 1.792291 0.000000 0.882016 4 1 0 -0.304624 0.932295 2.099546 5 1 0 -0.304624 -0.932295 2.099546 6 1 0 -0.304624 -0.932295 -0.335515 7 1 0 -0.304624 0.932295 -0.335515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402839 0.000000 3 Br 1.998454 1.998454 0.000000 4 H 2.145329 1.089237 2.597808 0.000000 5 H 2.145329 1.089237 2.597808 1.864589 0.000000 6 H 1.089237 2.145329 2.597808 3.066955 2.435061 7 H 1.089237 2.145329 2.597808 2.435061 3.066955 6 7 6 H 0.000000 7 H 1.864589 0.000000 Stoichiometry C2H4Br(1+) Framework group C2V[C2(Br),SGV(C2),X(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.701419 -1.266543 2 6 0 0.000000 -0.701419 -1.266543 3 35 0 0.000000 0.000000 0.604774 4 1 0 -0.932295 -1.217530 -1.492141 5 1 0 0.932295 -1.217530 -1.492141 6 1 0 0.932295 1.217530 -1.492141 7 1 0 -0.932295 1.217530 -1.492141 --------------------------------------------------------------------- Rotational constants (GHZ): 23.7405756 6.4259970 5.4385236 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 155 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 172.2383096949 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.49D-03 NBF= 29 8 12 19 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 12 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/402544/Gau-31046.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) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3799520. 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) = -2649.98441128 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.017807836 0.000000000 -0.043347151 2 6 -0.017807836 0.000000000 0.043347151 3 35 0.017861049 0.000000000 0.000000000 4 1 0.004438656 -0.001966431 0.003508003 5 1 0.004438656 0.001966431 0.003508003 6 1 0.004438656 0.001966431 -0.003508003 7 1 0.004438656 -0.001966431 -0.003508003 ------------------------------------------------------------------- Cartesian Forces: Max 0.043347151 RMS 0.015204486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047105406 RMS 0.011335191 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.55D-02 DEPred=-2.75D-02 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 8.4853D-01 1.5172D+00 Trust test= 5.65D-01 RLast= 5.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02591 0.04219 0.04222 0.12789 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17606 0.17929 Eigenvalues --- 0.27918 0.32258 0.32258 0.32258 0.37562 RFO step: Lambda=-1.01740667D-02 EMin= 2.59075775D-02 Quartic linear search produced a step of -0.18919. Iteration 1 RMS(Cart)= 0.08355034 RMS(Int)= 0.00594607 Iteration 2 RMS(Cart)= 0.00452588 RMS(Int)= 0.00326582 Iteration 3 RMS(Cart)= 0.00001539 RMS(Int)= 0.00326580 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00326580 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65098 0.04711 0.08031 0.04293 0.12299 2.77397 R2 3.77653 0.00951 -0.02113 0.08613 0.06510 3.84163 R3 2.05836 -0.00094 0.00216 -0.01107 -0.00891 2.04945 R4 2.05836 -0.00094 0.00216 -0.01107 -0.00891 2.04945 R5 3.77653 0.00951 -0.02113 0.08613 0.06510 3.84163 R6 2.05836 -0.00094 0.00216 -0.01107 -0.00891 2.04945 R7 2.05836 -0.00094 0.00216 -0.01107 -0.00891 2.04945 A1 2.06443 0.00480 -0.01203 0.06727 0.04931 2.11374 A2 2.06443 0.00480 -0.01203 0.06727 0.04931 2.11374 A3 1.93933 -0.00040 0.00897 -0.07097 -0.06102 1.87831 A4 1.93933 -0.00040 0.00897 -0.07097 -0.06102 1.87831 A5 2.05464 -0.00508 0.01302 -0.04079 -0.03368 2.02095 A6 2.06443 0.00480 -0.01203 0.06727 0.04931 2.11374 A7 2.06443 0.00480 -0.01203 0.06727 0.04931 2.11374 A8 1.93933 -0.00040 0.00897 -0.07097 -0.06102 1.87831 A9 1.93933 -0.00040 0.00897 -0.07097 -0.06102 1.87831 A10 2.05464 -0.00508 0.01302 -0.04079 -0.03368 2.02095 D1 -2.66676 -0.00867 0.01665 -0.19729 -0.18284 -2.84960 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.66676 0.00867 -0.01665 0.19729 0.18284 2.84960 Item Value Threshold Converged? Maximum Force 0.047105 0.000450 NO RMS Force 0.011335 0.000300 NO Maximum Displacement 0.145047 0.001800 NO RMS Displacement 0.080862 0.001200 NO Predicted change in Energy=-6.355882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134243 0.000000 0.148055 2 6 0 -0.134243 0.000000 1.615977 3 35 0 1.761539 0.000000 0.882016 4 1 0 -0.269327 0.918685 2.176302 5 1 0 -0.269327 -0.918685 2.176302 6 1 0 -0.269327 -0.918685 -0.412270 7 1 0 -0.269327 0.918685 -0.412270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467922 0.000000 3 Br 2.032902 2.032902 0.000000 4 H 2.230699 1.084524 2.577514 0.000000 5 H 2.230699 1.084524 2.577514 1.837369 0.000000 6 H 1.084524 2.230699 2.577514 3.174371 2.588572 7 H 1.084524 2.230699 2.577514 2.588572 3.174371 6 7 6 H 0.000000 7 H 1.837369 0.000000 Stoichiometry C2H4Br(1+) Framework group C2V[C2(Br),SGV(C2),X(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.733961 -1.290432 2 6 0 0.000000 -0.733961 -1.290432 3 35 0 0.000000 0.000000 0.605350 4 1 0 -0.918685 -1.294286 -1.425517 5 1 0 0.918685 -1.294286 -1.425517 6 1 0 0.918685 1.294286 -1.425517 7 1 0 -0.918685 1.294286 -1.425517 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8927982 6.3701031 5.2855258 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 155 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 169.7712908612 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.49D-03 NBF= 29 8 12 19 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 12 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/402544/Gau-31046.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) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3799384. 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) = -2649.98833619 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000294766 0.000000000 0.003394654 2 6 -0.000294766 0.000000000 -0.003394654 3 35 0.009962194 0.000000000 0.000000000 4 1 -0.002343166 0.003053391 -0.002036001 5 1 -0.002343166 -0.003053391 -0.002036001 6 1 -0.002343166 -0.003053391 0.002036001 7 1 -0.002343166 0.003053391 0.002036001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009962194 RMS 0.003072940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009439606 RMS 0.003573558 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.92D-03 DEPred=-6.36D-03 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 1.4270D+00 1.0291D+00 Trust test= 6.18D-01 RLast= 3.43D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02424 0.03704 0.04524 0.11951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16764 0.17880 Eigenvalues --- 0.32258 0.32258 0.32258 0.36943 0.38140 RFO step: Lambda=-7.68584008D-04 EMin= 2.42362878D-02 Quartic linear search produced a step of -0.23259. Iteration 1 RMS(Cart)= 0.02859829 RMS(Int)= 0.00088184 Iteration 2 RMS(Cart)= 0.00097470 RMS(Int)= 0.00022570 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00022570 ClnCor: largest displacement from symmetrization is 2.92D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77397 -0.00944 -0.02861 0.01904 -0.00957 2.76440 R2 3.84163 0.00536 -0.01514 0.03736 0.02222 3.86385 R3 2.04945 0.00183 0.00207 0.00374 0.00581 2.05526 R4 2.04945 0.00183 0.00207 0.00374 0.00581 2.05526 R5 3.84163 0.00536 -0.01514 0.03736 0.02222 3.86385 R6 2.04945 0.00183 0.00207 0.00374 0.00581 2.05526 R7 2.04945 0.00183 0.00207 0.00374 0.00581 2.05526 A1 2.11374 -0.00285 -0.01147 -0.00977 -0.02083 2.09290 A2 2.11374 -0.00285 -0.01147 -0.00977 -0.02083 2.09290 A3 1.87831 0.00017 0.01419 0.01038 0.02458 1.90289 A4 1.87831 0.00017 0.01419 0.01038 0.02458 1.90289 A5 2.02095 0.00450 0.00783 0.01125 0.01953 2.04048 A6 2.11374 -0.00285 -0.01147 -0.00977 -0.02083 2.09290 A7 2.11374 -0.00285 -0.01147 -0.00977 -0.02083 2.09290 A8 1.87831 0.00017 0.01419 0.01038 0.02458 1.90289 A9 1.87831 0.00017 0.01419 0.01038 0.02458 1.90289 A10 2.02095 0.00450 0.00783 0.01125 0.01953 2.04048 D1 -2.84960 0.00420 0.04253 0.03218 0.07483 -2.77477 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.84960 -0.00420 -0.04253 -0.03218 -0.07483 2.77477 Item Value Threshold Converged? Maximum Force 0.009440 0.000450 NO RMS Force 0.003574 0.000300 NO Maximum Displacement 0.061782 0.001800 NO RMS Displacement 0.029203 0.001200 NO Predicted change in Energy=-6.490996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115125 0.000000 0.150587 2 6 0 -0.115125 0.000000 1.613445 3 35 0 1.794233 0.000000 0.882016 4 1 0 -0.287060 0.926888 2.155837 5 1 0 -0.287060 -0.926888 2.155837 6 1 0 -0.287060 -0.926888 -0.391805 7 1 0 -0.287060 0.926888 -0.391805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462858 0.000000 3 Br 2.044661 2.044661 0.000000 4 H 2.215786 1.087599 2.610272 0.000000 5 H 2.215786 1.087599 2.610272 1.853776 0.000000 6 H 1.087599 2.215786 2.610272 3.150708 2.547642 7 H 1.087599 2.215786 2.610272 2.547642 3.150708 6 7 6 H 0.000000 7 H 1.853776 0.000000 Stoichiometry C2H4Br(1+) Framework group C2V[C2(Br),SGV(C2),X(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.731429 -1.296859 2 6 0 0.000000 -0.731429 -1.296859 3 35 0 0.000000 0.000000 0.612499 4 1 0 -0.926888 -1.273821 -1.468793 5 1 0 0.926888 -1.273821 -1.468793 6 1 0 0.926888 1.273821 -1.468793 7 1 0 -0.926888 1.273821 -1.468793 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1227044 6.2439461 5.2178038 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 155 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 168.8359372955 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.49D-03 NBF= 29 8 12 19 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 12 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/402544/Gau-31046.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) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=3799244. 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) = -2649.98902241 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.003371451 0.000000000 0.002299582 2 6 -0.003371451 0.000000000 -0.002299582 3 35 0.002460779 0.000000000 0.000000000 4 1 0.001070530 0.000288601 -0.000763478 5 1 0.001070530 -0.000288601 -0.000763478 6 1 0.001070530 -0.000288601 0.000763478 7 1 0.001070530 0.000288601 0.000763478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371451 RMS 0.001489868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004104798 RMS 0.001140013 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.86D-04 DEPred=-6.49D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.7307D+00 3.9494D-01 Trust test= 1.06D+00 RLast= 1.32D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02494 0.03897 0.05114 0.10485 0.14683 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17909 Eigenvalues --- 0.32258 0.32258 0.32258 0.34869 0.38757 RFO step: Lambda=-2.00886920D-04 EMin= 2.49439207D-02 Quartic linear search produced a step of -0.04758. Iteration 1 RMS(Cart)= 0.00675675 RMS(Int)= 0.00007528 Iteration 2 RMS(Cart)= 0.00007611 RMS(Int)= 0.00002627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002627 ClnCor: largest displacement from symmetrization is 7.75D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76440 -0.00410 0.00046 -0.01532 -0.01486 2.74954 R2 3.86385 0.00125 -0.00106 0.01980 0.01874 3.88259 R3 2.05526 -0.00030 -0.00028 0.00022 -0.00005 2.05521 R4 2.05526 -0.00030 -0.00028 0.00022 -0.00005 2.05521 R5 3.86385 0.00125 -0.00106 0.01980 0.01874 3.88259 R6 2.05526 -0.00030 -0.00028 0.00022 -0.00005 2.05521 R7 2.05526 -0.00030 -0.00028 0.00022 -0.00005 2.05521 A1 2.09290 -0.00035 0.00099 0.00076 0.00171 2.09461 A2 2.09290 -0.00035 0.00099 0.00076 0.00171 2.09461 A3 1.90289 -0.00080 -0.00117 -0.01098 -0.01217 1.89072 A4 1.90289 -0.00080 -0.00117 -0.01098 -0.01217 1.89072 A5 2.04048 0.00097 -0.00093 0.00533 0.00435 2.04482 A6 2.09290 -0.00035 0.00099 0.00076 0.00171 2.09461 A7 2.09290 -0.00035 0.00099 0.00076 0.00171 2.09461 A8 1.90289 -0.00080 -0.00117 -0.01098 -0.01217 1.89072 A9 1.90289 -0.00080 -0.00117 -0.01098 -0.01217 1.89072 A10 2.04048 0.00097 -0.00093 0.00533 0.00435 2.04482 D1 -2.77477 -0.00100 -0.00356 -0.02232 -0.02588 -2.80065 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.77477 0.00100 0.00356 0.02232 0.02588 2.80065 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.016409 0.001800 NO RMS Displacement 0.006773 0.001200 NO Predicted change in Energy=-1.029169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123809 0.000000 0.154519 2 6 0 -0.123809 0.000000 1.609513 3 35 0 1.797658 0.000000 0.882016 4 1 0 -0.283574 0.928097 2.153498 5 1 0 -0.283574 -0.928097 2.153498 6 1 0 -0.283574 -0.928097 -0.389466 7 1 0 -0.283574 0.928097 -0.389466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454994 0.000000 3 Br 2.054577 2.054577 0.000000 4 H 2.209707 1.087570 2.609513 0.000000 5 H 2.209707 1.087570 2.609513 1.856194 0.000000 6 H 1.087570 2.209707 2.609513 3.148352 2.542963 7 H 1.087570 2.209707 2.609513 2.542963 3.148352 6 7 6 H 0.000000 7 H 1.856194 0.000000 Stoichiometry C2H4Br(1+) Framework group C2V[C2(Br),SGV(C2),X(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.727497 -1.306123 2 6 0 0.000000 -0.727497 -1.306123 3 35 0 0.000000 0.000000 0.615344 4 1 0 -0.928097 -1.271482 -1.465889 5 1 0 0.928097 -1.271482 -1.465889 6 1 0 0.928097 1.271482 -1.465889 7 1 0 -0.928097 1.271482 -1.465889 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2715155 6.1808591 5.1827336 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 155 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 168.4062911926 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.49D-03 NBF= 29 8 12 19 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 12 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/402544/Gau-31046.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) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3799214. 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) = -2649.98913170 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 -0.000618084 0.000000000 -0.001717698 2 6 -0.000618084 0.000000000 0.001717698 3 35 0.000177320 0.000000000 0.000000000 4 1 0.000264712 0.000035811 -0.000575206 5 1 0.000264712 -0.000035811 -0.000575206 6 1 0.000264712 -0.000035811 0.000575206 7 1 0.000264712 0.000035811 0.000575206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717698 RMS 0.000628882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685303 RMS 0.000323536 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.09D-04 DEPred=-1.03D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 1.7307D+00 1.6169D-01 Trust test= 1.06D+00 RLast= 5.39D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02488 0.03854 0.04647 0.11848 0.12271 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17899 Eigenvalues --- 0.32258 0.32258 0.32258 0.37508 0.38136 RFO step: Lambda=-1.57256274D-05 EMin= 2.48824680D-02 Quartic linear search produced a step of 0.07185. Iteration 1 RMS(Cart)= 0.00231314 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 ClnCor: largest displacement from symmetrization is 3.62D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74954 0.00056 -0.00107 0.00288 0.00182 2.75136 R2 3.88259 0.00008 0.00135 0.00069 0.00203 3.88462 R3 2.05521 -0.00030 0.00000 -0.00060 -0.00060 2.05461 R4 2.05521 -0.00030 0.00000 -0.00060 -0.00060 2.05461 R5 3.88259 0.00008 0.00135 0.00069 0.00203 3.88462 R6 2.05521 -0.00030 0.00000 -0.00060 -0.00060 2.05461 R7 2.05521 -0.00030 0.00000 -0.00060 -0.00060 2.05461 A1 2.09461 -0.00034 0.00012 -0.00270 -0.00258 2.09202 A2 2.09461 -0.00034 0.00012 -0.00270 -0.00258 2.09202 A3 1.89072 -0.00012 -0.00087 -0.00156 -0.00244 1.88828 A4 1.89072 -0.00012 -0.00087 -0.00156 -0.00244 1.88828 A5 2.04482 0.00069 0.00031 0.00582 0.00612 2.05094 A6 2.09461 -0.00034 0.00012 -0.00270 -0.00258 2.09202 A7 2.09461 -0.00034 0.00012 -0.00270 -0.00258 2.09202 A8 1.89072 -0.00012 -0.00087 -0.00156 -0.00244 1.88828 A9 1.89072 -0.00012 -0.00087 -0.00156 -0.00244 1.88828 A10 2.04482 0.00069 0.00031 0.00582 0.00612 2.05094 D1 -2.80065 -0.00018 -0.00186 -0.00252 -0.00438 -2.80503 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.80065 0.00018 0.00186 0.00252 0.00438 2.80503 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.003996 0.001800 NO RMS Displacement 0.002312 0.001200 NO Predicted change in Energy=-8.357665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125001 0.000000 0.154039 2 6 0 -0.125001 0.000000 1.609993 3 35 0 1.797435 0.000000 0.882016 4 1 0 -0.282922 0.929554 2.151383 5 1 0 -0.282922 -0.929554 2.151383 6 1 0 -0.282922 -0.929554 -0.387351 7 1 0 -0.282922 0.929554 -0.387351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455955 0.000000 3 Br 2.055654 2.055654 0.000000 4 H 2.208709 1.087250 2.608304 0.000000 5 H 2.208709 1.087250 2.608304 1.859109 0.000000 6 H 1.087250 2.208709 2.608304 3.146658 2.538734 7 H 1.087250 2.208709 2.608304 2.538734 3.146658 6 7 6 H 0.000000 7 H 1.859109 0.000000 Stoichiometry C2H4Br(1+) Framework group C2V[C2(Br),SGV(C2),X(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.727977 -1.306933 2 6 0 0.000000 -0.727977 -1.306933 3 35 0 0.000000 0.000000 0.615503 4 1 0 -0.929554 -1.269367 -1.464854 5 1 0 0.929554 -1.269367 -1.464854 6 1 0 0.929554 1.269367 -1.464854 7 1 0 -0.929554 1.269367 -1.464854 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2655939 6.1759103 5.1800919 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 155 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 168.3601772013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.49D-03 NBF= 29 8 12 19 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 12 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/402544/Gau-31046.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) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3799214. 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) = -2649.98914150 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 -0.000108811 0.000000000 -0.000444070 2 6 -0.000108811 0.000000000 0.000444070 3 35 -0.000043136 0.000000000 0.000000000 4 1 0.000065190 -0.000071386 -0.000126397 5 1 0.000065190 0.000071386 -0.000126397 6 1 0.000065190 0.000071386 0.000126397 7 1 0.000065190 -0.000071386 0.000126397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444070 RMS 0.000157544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203890 RMS 0.000083854 Search for a local minimum. Step number 7 out of a maximum of 31 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 3 4 5 6 7 DE= -9.79D-06 DEPred=-8.36D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.7307D+00 3.9902D-02 Trust test= 1.17D+00 RLast= 1.33D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.02491 0.03859 0.04513 0.11176 0.12063 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17902 Eigenvalues --- 0.32258 0.32258 0.32258 0.36020 0.38100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.22293790D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20786 -0.20786 Iteration 1 RMS(Cart)= 0.00041831 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 5.81D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75136 0.00020 0.00038 0.00036 0.00074 2.75210 R2 3.88462 -0.00002 0.00042 -0.00040 0.00003 3.88465 R3 2.05461 -0.00013 -0.00013 -0.00027 -0.00039 2.05421 R4 2.05461 -0.00013 -0.00013 -0.00027 -0.00039 2.05421 R5 3.88462 -0.00002 0.00042 -0.00040 0.00003 3.88465 R6 2.05461 -0.00013 -0.00013 -0.00027 -0.00039 2.05421 R7 2.05461 -0.00013 -0.00013 -0.00027 -0.00039 2.05421 A1 2.09202 -0.00004 -0.00054 0.00009 -0.00044 2.09158 A2 2.09202 -0.00004 -0.00054 0.00009 -0.00044 2.09158 A3 1.88828 -0.00002 -0.00051 -0.00001 -0.00051 1.88776 A4 1.88828 -0.00002 -0.00051 -0.00001 -0.00051 1.88776 A5 2.05094 0.00010 0.00127 -0.00013 0.00114 2.05208 A6 2.09202 -0.00004 -0.00054 0.00009 -0.00044 2.09158 A7 2.09202 -0.00004 -0.00054 0.00009 -0.00044 2.09158 A8 1.88828 -0.00002 -0.00051 -0.00001 -0.00051 1.88776 A9 1.88828 -0.00002 -0.00051 -0.00001 -0.00051 1.88776 A10 2.05094 0.00010 0.00127 -0.00013 0.00114 2.05208 D1 -2.80503 -0.00005 -0.00091 -0.00016 -0.00107 -2.80610 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.80503 0.00005 0.00091 0.00016 0.00107 2.80610 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-4.040779D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 -DE/DX = 0.0002 ! ! R2 R(1,3) 2.0557 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0873 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.0873 -DE/DX = -0.0001 ! ! R5 R(2,3) 2.0557 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0873 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0873 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.8641 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8641 -DE/DX = 0.0 ! ! A3 A(3,1,6) 108.1903 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.1903 -DE/DX = 0.0 ! ! A5 A(6,1,7) 117.5104 -DE/DX = 0.0001 ! ! A6 A(1,2,4) 119.8641 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.8641 -DE/DX = 0.0 ! ! A8 A(3,2,4) 108.1903 -DE/DX = 0.0 ! ! A9 A(3,2,5) 108.1903 -DE/DX = 0.0 ! ! A10 A(4,2,5) 117.5104 -DE/DX = 0.0001 ! ! D1 D(6,1,2,4) -160.7163 -DE/DX = -0.0001 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 160.7163 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125001 0.000000 0.154039 2 6 0 -0.125001 0.000000 1.609993 3 35 0 1.797435 0.000000 0.882016 4 1 0 -0.282922 0.929554 2.151383 5 1 0 -0.282922 -0.929554 2.151383 6 1 0 -0.282922 -0.929554 -0.387351 7 1 0 -0.282922 0.929554 -0.387351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455955 0.000000 3 Br 2.055654 2.055654 0.000000 4 H 2.208709 1.087250 2.608304 0.000000 5 H 2.208709 1.087250 2.608304 1.859109 0.000000 6 H 1.087250 2.208709 2.608304 3.146658 2.538734 7 H 1.087250 2.208709 2.608304 2.538734 3.146658 6 7 6 H 0.000000 7 H 1.859109 0.000000 Stoichiometry C2H4Br(1+) Framework group C2V[C2(Br),SGV(C2),X(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.727977 -1.306933 2 6 0 0.000000 -0.727977 -1.306933 3 35 0 0.000000 0.000000 0.615503 4 1 0 -0.929554 -1.269367 -1.464854 5 1 0 0.929554 -1.269367 -1.464854 6 1 0 0.929554 1.269367 -1.464854 7 1 0 -0.929554 1.269367 -1.464854 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2655939 6.1759103 5.1800919 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.19360 -62.15579 -56.67642 -56.67332 -56.67137 Alpha occ. eigenvalues -- -10.50760 -10.50724 -8.86743 -6.82207 -6.81113 Alpha occ. eigenvalues -- -6.80434 -2.93805 -2.93619 -2.93075 -2.92201 Alpha occ. eigenvalues -- -2.92142 -1.12911 -0.95683 -0.87170 -0.74866 Alpha occ. eigenvalues -- -0.71336 -0.63994 -0.62787 -0.57924 -0.53766 Alpha virt. eigenvalues -- -0.29231 -0.27760 -0.11546 -0.09916 -0.07981 Alpha virt. eigenvalues -- 0.00982 0.01455 0.05869 0.16601 0.17814 Alpha virt. eigenvalues -- 0.19805 0.20065 0.24198 0.25954 0.27749 Alpha virt. eigenvalues -- 0.28981 0.30263 0.37968 0.42985 0.49980 Alpha virt. eigenvalues -- 0.55967 0.60270 0.61912 0.69764 0.70265 Alpha virt. eigenvalues -- 0.82228 0.92064 1.10082 1.28082 1.34589 Alpha virt. eigenvalues -- 1.36852 1.55107 1.65977 1.70872 1.84121 Alpha virt. eigenvalues -- 1.89133 2.03976 2.27241 2.30815 3.86910 Alpha virt. eigenvalues -- 4.02731 8.35518 72.96521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139897 0.289956 0.144530 -0.026530 -0.026530 0.369173 2 C 0.289956 5.139897 0.144530 0.369173 0.369173 -0.026530 3 Br 0.144530 0.144530 34.483493 -0.017767 -0.017767 -0.017767 4 H -0.026530 0.369173 -0.017767 0.385528 -0.015073 0.001405 5 H -0.026530 0.369173 -0.017767 -0.015073 0.385528 -0.001941 6 H 0.369173 -0.026530 -0.017767 0.001405 -0.001941 0.385528 7 H 0.369173 -0.026530 -0.017767 -0.001941 0.001405 -0.015073 7 1 C 0.369173 2 C -0.026530 3 Br -0.017767 4 H -0.001941 5 H 0.001405 6 H -0.015073 7 H 0.385528 Mulliken charges: 1 1 C -0.259669 2 C -0.259669 3 Br 0.298516 4 H 0.305205 5 H 0.305205 6 H 0.305205 7 H 0.305205 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350742 2 C 0.350742 3 Br 0.298516 Electronic spatial extent (au): = 260.4854 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.7047 Tot= 3.7047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4965 YY= -23.5275 ZZ= -18.8676 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5326 YY= -0.5636 ZZ= 4.0962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.5220 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7414 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6727 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.6667 YYYY= -73.7934 ZZZZ= -171.6950 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.9919 XXZZ= -32.4155 YYZZ= -33.2445 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.683601772013D+02 E-N=-6.637614725881D+03 KE= 2.633561797572D+03 Symmetry A1 KE= 1.883227983782D+03 Symmetry A2 KE= 4.506778486516D+01 Symmetry B1 KE= 3.366512808695D+02 Symmetry B2 KE= 3.686147480552D+02 B after Tr= -0.097075 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Br,1,B2,2,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.45595453 B2=2.05565372 B3=1.08725027 B4=1.08725027 B5=1.08725027 B6=1.08725027 A1=69.25960983 A2=119.86405744 A3=119.86405744 A4=119.86405744 A5=119.86405744 D1=99.64184608 D2=-99.64184608 D3=99.64184608 D4=-99.64184608 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C2H4Br1(1+)\BESSELMAN\31-Aug -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4Br(+1) ethy l bromonium\\1,1\C,-0.125001316,0.,0.1540386728\C,-0.1250013155,0.,1.6 09993202\Br,1.7974349859,0.,0.8820159368\H,-0.2829220966,0.9295544771, 2.151382759\H,-0.2829220966,-0.9295544771,2.151382759\H,-0.2829220974, -0.9295544771,-0.387350884\H,-0.2829220974,0.9295544771,-0.387350884\\ Version=EM64L-G09RevD.01\State=1-A1\HF=-2649.9891415\RMSD=3.807e-09\RM SF=1.575e-04\Dipole=-1.4575373,0.,0.\Quadrupole=3.0454537,-2.6263998,- 0.419054,0.,0.,0.\PG=C02V [C2(Br1),SGV(C2),X(H4)]\\@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 25.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 31 08:53:02 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/402544/Gau-31046.chk" -------------------------- C2H4Br(+1) ethyl bromonium -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1250013158,0.,0.1540386726 C,0,-0.1250013153,0.,1.6099932018 Br,0,1.7974349861,0.,0.8820159366 H,0,-0.2829220964,0.9295544771,2.1513827587 H,0,-0.2829220964,-0.9295544771,2.1513827587 H,0,-0.2829220973,-0.9295544771,-0.3873508842 H,0,-0.2829220973,0.9295544771,-0.3873508842 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0557 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.0557 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8641 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8641 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 108.1903 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 108.1903 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 117.5104 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 119.8641 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.8641 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 108.1903 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 108.1903 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 117.5104 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,4) -160.7163 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 160.7163 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.125001 0.000000 0.154039 2 6 0 -0.125001 0.000000 1.609993 3 35 0 1.797435 0.000000 0.882016 4 1 0 -0.282922 0.929554 2.151383 5 1 0 -0.282922 -0.929554 2.151383 6 1 0 -0.282922 -0.929554 -0.387351 7 1 0 -0.282922 0.929554 -0.387351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455955 0.000000 3 Br 2.055654 2.055654 0.000000 4 H 2.208709 1.087250 2.608304 0.000000 5 H 2.208709 1.087250 2.608304 1.859109 0.000000 6 H 1.087250 2.208709 2.608304 3.146658 2.538734 7 H 1.087250 2.208709 2.608304 2.538734 3.146658 6 7 6 H 0.000000 7 H 1.859109 0.000000 Stoichiometry C2H4Br(1+) Framework group C2V[C2(Br),SGV(C2),X(H4)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.727977 -1.306933 2 6 0 0.000000 -0.727977 -1.306933 3 35 0 0.000000 0.000000 0.615503 4 1 0 -0.929554 -1.269367 -1.464854 5 1 0 0.929554 -1.269367 -1.464854 6 1 0 0.929554 1.269367 -1.464854 7 1 0 -0.929554 1.269367 -1.464854 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2655939 6.1759103 5.1800919 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 155 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 168.3601772013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.49D-03 NBF= 29 8 12 19 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 12 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/402544/Gau-31046.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) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3799214. 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) = -2649.98914150 A.U. after 1 cycles NFock= 1 Conv=0.97D-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 68 NBasis= 68 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 68 NOA= 25 NOB= 25 NVA= 43 NVB= 43 **** Warning!!: The largest alpha MO coefficient is 0.19712791D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=3785263. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 8.96D-15 8.33D-09 XBig12= 5.94D+01 5.10D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.96D-15 8.33D-09 XBig12= 1.29D+01 1.21D+00. 12 vectors produced by pass 2 Test12= 8.96D-15 8.33D-09 XBig12= 5.19D-01 2.17D-01. 12 vectors produced by pass 3 Test12= 8.96D-15 8.33D-09 XBig12= 3.15D-03 1.36D-02. 12 vectors produced by pass 4 Test12= 8.96D-15 8.33D-09 XBig12= 9.11D-06 7.89D-04. 12 vectors produced by pass 5 Test12= 8.96D-15 8.33D-09 XBig12= 8.79D-09 2.48D-05. 4 vectors produced by pass 6 Test12= 8.96D-15 8.33D-09 XBig12= 9.17D-12 7.39D-07. 1 vectors produced by pass 7 Test12= 8.96D-15 8.33D-09 XBig12= 1.09D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 77 with 12 vectors. Isotropic polarizability for W= 0.000000 34.18 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) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.19360 -62.15579 -56.67642 -56.67332 -56.67137 Alpha occ. eigenvalues -- -10.50760 -10.50724 -8.86743 -6.82207 -6.81113 Alpha occ. eigenvalues -- -6.80434 -2.93805 -2.93619 -2.93075 -2.92201 Alpha occ. eigenvalues -- -2.92142 -1.12911 -0.95683 -0.87170 -0.74866 Alpha occ. eigenvalues -- -0.71336 -0.63994 -0.62787 -0.57924 -0.53766 Alpha virt. eigenvalues -- -0.29231 -0.27760 -0.11546 -0.09916 -0.07981 Alpha virt. eigenvalues -- 0.00982 0.01455 0.05869 0.16601 0.17814 Alpha virt. eigenvalues -- 0.19805 0.20065 0.24198 0.25954 0.27749 Alpha virt. eigenvalues -- 0.28981 0.30263 0.37968 0.42985 0.49980 Alpha virt. eigenvalues -- 0.55967 0.60270 0.61912 0.69764 0.70265 Alpha virt. eigenvalues -- 0.82228 0.92064 1.10082 1.28082 1.34589 Alpha virt. eigenvalues -- 1.36852 1.55107 1.65977 1.70872 1.84121 Alpha virt. eigenvalues -- 1.89133 2.03976 2.27241 2.30815 3.86910 Alpha virt. eigenvalues -- 4.02731 8.35518 72.96521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139897 0.289956 0.144530 -0.026530 -0.026530 0.369173 2 C 0.289956 5.139897 0.144530 0.369173 0.369173 -0.026530 3 Br 0.144530 0.144530 34.483493 -0.017767 -0.017767 -0.017767 4 H -0.026530 0.369173 -0.017767 0.385528 -0.015073 0.001405 5 H -0.026530 0.369173 -0.017767 -0.015073 0.385528 -0.001941 6 H 0.369173 -0.026530 -0.017767 0.001405 -0.001941 0.385528 7 H 0.369173 -0.026530 -0.017767 -0.001941 0.001405 -0.015073 7 1 C 0.369173 2 C -0.026530 3 Br -0.017767 4 H -0.001941 5 H 0.001405 6 H -0.015073 7 H 0.385528 Mulliken charges: 1 1 C -0.259669 2 C -0.259669 3 Br 0.298516 4 H 0.305205 5 H 0.305205 6 H 0.305205 7 H 0.305205 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350742 2 C 0.350742 3 Br 0.298516 APT charges: 1 1 C 0.237126 2 C 0.237126 3 Br 0.082957 4 H 0.110698 5 H 0.110698 6 H 0.110698 7 H 0.110698 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.458522 2 C 0.458522 3 Br 0.082957 Electronic spatial extent (au): = 260.4854 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.7047 Tot= 3.7047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4965 YY= -23.5275 ZZ= -18.8676 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5326 YY= -0.5636 ZZ= 4.0962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.5220 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7414 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6727 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.6667 YYYY= -73.7934 ZZZZ= -171.6950 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.9919 XXZZ= -32.4155 YYZZ= -33.2445 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.683601772013D+02 E-N=-6.637614726480D+03 KE= 2.633561797829D+03 Symmetry A1 KE= 1.883227983845D+03 Symmetry A2 KE= 4.506778488637D+01 Symmetry B1 KE= 3.366512809158D+02 Symmetry B2 KE= 3.686147481817D+02 Exact polarizability: 26.284 0.000 31.747 0.000 0.000 44.497 Approx polarizability: 37.773 0.000 47.416 0.000 0.000 85.425 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 --- -16.3211 -12.5455 0.0163 0.0199 0.0204 14.4324 Low frequencies --- 458.3457 459.4802 843.0609 Diagonal vibrational polarizability: 0.2635803 2.8124757 6.1536587 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 B2 A1 B1 Frequencies -- 458.3436 459.4802 843.0609 Red. masses -- 5.6905 7.7331 1.0151 Frc consts -- 0.7043 0.9619 0.4251 IR Inten -- 15.3557 47.1886 2.4110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.41 0.00 0.05 0.46 -0.02 0.00 0.00 2 6 0.00 -0.17 -0.41 0.00 -0.05 0.46 -0.02 0.00 0.00 3 35 0.00 0.06 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 4 1 -0.02 -0.15 -0.35 0.01 -0.02 0.37 0.19 -0.41 0.22 5 1 0.02 -0.15 -0.35 -0.01 -0.02 0.37 0.19 0.41 -0.22 6 1 -0.02 -0.15 0.35 -0.01 0.02 0.37 0.19 -0.41 -0.22 7 1 0.02 -0.15 0.35 0.01 0.02 0.37 0.19 0.41 0.22 4 5 6 B1 A2 A1 Frequencies -- 873.9487 906.1134 1107.1316 Red. masses -- 1.0919 1.0331 1.2395 Frc consts -- 0.4913 0.4998 0.8952 IR Inten -- 1.3042 0.0000 0.9577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 -0.08 0.07 2 6 -0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.08 0.07 3 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.12 -0.18 -0.45 -0.08 0.06 0.49 -0.01 0.24 -0.43 5 1 0.12 0.18 0.45 -0.08 -0.06 -0.49 0.01 0.24 -0.43 6 1 0.12 -0.18 0.45 0.08 -0.06 0.49 0.01 -0.24 -0.43 7 1 0.12 0.18 -0.45 0.08 0.06 -0.49 -0.01 -0.24 -0.43 7 8 9 B2 A1 A2 Frequencies -- 1120.0965 1194.4218 1219.9203 Red. masses -- 1.2034 2.4829 1.3855 Frc consts -- 0.8895 2.0870 1.2149 IR Inten -- 27.6320 2.8796 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.08 0.00 0.26 0.03 0.13 0.00 0.00 2 6 0.00 -0.04 0.08 0.00 -0.26 0.03 -0.13 0.00 0.00 3 35 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.00 0.11 -0.48 0.05 -0.26 -0.39 0.11 -0.46 0.12 5 1 0.00 0.11 -0.48 -0.05 -0.26 -0.39 0.11 0.46 -0.12 6 1 0.00 0.11 0.48 -0.05 0.26 -0.39 -0.11 0.46 0.12 7 1 0.00 0.11 0.48 0.05 0.26 -0.39 -0.11 -0.46 -0.12 10 11 12 B2 A1 A1 Frequencies -- 1483.7979 1531.0150 3174.7695 Red. masses -- 1.1002 1.2390 1.0586 Frc consts -- 1.4272 1.7111 6.2864 IR Inten -- 15.1081 3.9092 6.8974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.01 0.00 0.10 -0.02 0.00 -0.05 0.01 2 6 0.00 0.06 0.01 0.00 -0.10 -0.02 0.00 0.05 0.01 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.28 -0.39 -0.11 -0.30 0.38 0.10 -0.43 -0.24 -0.07 5 1 -0.28 -0.39 -0.11 0.30 0.38 0.10 0.43 -0.24 -0.07 6 1 0.28 -0.39 0.11 0.30 -0.38 0.10 0.43 0.24 -0.07 7 1 -0.28 -0.39 0.11 -0.30 -0.38 0.10 -0.43 0.24 -0.07 13 14 15 B2 A2 B1 Frequencies -- 3176.4330 3278.2149 3292.1025 Red. masses -- 1.0490 1.1269 1.1217 Frc consts -- 6.2359 7.1352 7.1625 IR Inten -- 25.5089 0.0000 50.8811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.07 0.00 0.00 0.07 0.00 0.00 2 6 0.00 -0.04 -0.01 -0.07 0.00 0.00 0.07 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 1 0.43 0.24 0.07 0.43 0.24 0.07 -0.43 -0.25 -0.07 5 1 -0.43 0.24 0.07 0.43 -0.24 -0.07 -0.43 0.25 0.07 6 1 0.43 0.24 -0.07 -0.43 -0.24 0.07 -0.43 -0.25 0.07 7 1 -0.43 0.24 -0.07 -0.43 0.24 -0.07 -0.43 0.25 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 106.94964 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 81.055157 292.222705 348.399455 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.06858 0.29640 0.24860 Rotational constants (GHZ): 22.26559 6.17591 5.18009 Zero-point vibrational energy 144262.8 (Joules/Mol) 34.47963 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 659.45 661.09 1212.98 1257.42 1303.69 (Kelvin) 1592.91 1611.57 1718.50 1755.19 2134.85 2202.79 4567.78 4570.17 4716.61 4736.60 Zero-point correction= 0.054947 (Hartree/Particle) Thermal correction to Energy= 0.058561 Thermal correction to Enthalpy= 0.059505 Thermal correction to Gibbs Free Energy= 0.028909 Sum of electronic and zero-point Energies= -2649.934195 Sum of electronic and thermal Energies= -2649.930581 Sum of electronic and thermal Enthalpies= -2649.929637 Sum of electronic and thermal Free Energies= -2649.960232 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.747 11.339 64.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.918 Rotational 0.889 2.981 22.250 Vibrational 34.970 5.378 2.226 Vibration 1 0.816 1.342 0.771 Vibration 2 0.817 1.340 0.768 Q Log10(Q) Ln(Q) Total Bot 0.504347D-13 -13.297271 -30.618097 Total V=0 0.947199D+12 11.976441 27.576775 Vib (Bot) 0.713514D-25 -25.146597 -57.902180 Vib (Bot) 1 0.371601D+00 -0.429923 -0.989935 Vib (Bot) 2 0.370334D+00 -0.431406 -0.993350 Vib (V=0) 0.134003D+01 0.127114 0.292692 Vib (V=0) 1 0.112297D+01 0.050367 0.115974 Vib (V=0) 2 0.112221D+01 0.050075 0.115301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.434735D+08 7.638224 17.587661 Rotational 0.162593D+05 4.211102 9.696422 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108806 0.000000000 -0.000444089 2 6 -0.000108806 0.000000000 0.000444089 3 35 -0.000043146 0.000000000 0.000000000 4 1 0.000065190 -0.000071388 -0.000126400 5 1 0.000065190 0.000071388 -0.000126400 6 1 0.000065190 0.000071388 0.000126400 7 1 0.000065190 -0.000071388 0.000126400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444089 RMS 0.000157550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203907 RMS 0.000083857 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. ITU= 0 Eigenvalues --- 0.02057 0.02894 0.04471 0.08838 0.10442 Eigenvalues --- 0.10526 0.11652 0.14688 0.15121 0.15776 Eigenvalues --- 0.35764 0.36558 0.36800 0.36897 0.37101 Angle between quadratic step and forces= 40.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042566 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75136 0.00020 0.00000 0.00075 0.00075 2.75210 R2 3.88462 -0.00002 0.00000 -0.00006 -0.00006 3.88457 R3 2.05461 -0.00013 0.00000 -0.00040 -0.00040 2.05421 R4 2.05461 -0.00013 0.00000 -0.00040 -0.00040 2.05421 R5 3.88462 -0.00002 0.00000 -0.00006 -0.00006 3.88457 R6 2.05461 -0.00013 0.00000 -0.00040 -0.00040 2.05421 R7 2.05461 -0.00013 0.00000 -0.00040 -0.00040 2.05421 A1 2.09202 -0.00004 0.00000 -0.00046 -0.00046 2.09157 A2 2.09202 -0.00004 0.00000 -0.00046 -0.00046 2.09157 A3 1.88828 -0.00002 0.00000 -0.00050 -0.00050 1.88778 A4 1.88828 -0.00002 0.00000 -0.00050 -0.00050 1.88778 A5 2.05094 0.00010 0.00000 0.00115 0.00115 2.05210 A6 2.09202 -0.00004 0.00000 -0.00046 -0.00046 2.09157 A7 2.09202 -0.00004 0.00000 -0.00046 -0.00046 2.09157 A8 1.88828 -0.00002 0.00000 -0.00050 -0.00050 1.88778 A9 1.88828 -0.00002 0.00000 -0.00050 -0.00050 1.88778 A10 2.05094 0.00010 0.00000 0.00115 0.00115 2.05210 D1 -2.80503 -0.00005 0.00000 -0.00103 -0.00103 -2.80606 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.80503 0.00005 0.00000 0.00103 0.00103 2.80606 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-4.084450D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 -DE/DX = 0.0002 ! ! R2 R(1,3) 2.0557 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0873 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.0873 -DE/DX = -0.0001 ! ! R5 R(2,3) 2.0557 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0873 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0873 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.8641 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8641 -DE/DX = 0.0 ! ! A3 A(3,1,6) 108.1903 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.1903 -DE/DX = 0.0 ! ! A5 A(6,1,7) 117.5104 -DE/DX = 0.0001 ! ! A6 A(1,2,4) 119.8641 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.8641 -DE/DX = 0.0 ! ! A8 A(3,2,4) 108.1903 -DE/DX = 0.0 ! ! A9 A(3,2,5) 108.1903 -DE/DX = 0.0 ! ! A10 A(4,2,5) 117.5104 -DE/DX = 0.0001 ! ! D1 D(6,1,2,4) -160.7163 -DE/DX = -0.0001 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 160.7163 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C2H4Br1(1+)\BESSELMAN\31-Aug -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C2H4Br(+1) ethyl bromonium\\1,1\C,-0.1250013158,0.,0.15403867 26\C,-0.1250013153,0.,1.6099932018\Br,1.7974349861,0.,0.8820159366\H,- 0.2829220964,0.9295544771,2.1513827587\H,-0.2829220964,-0.9295544771,2 .1513827587\H,-0.2829220973,-0.9295544771,-0.3873508842\H,-0.282922097 3,0.9295544771,-0.3873508842\\Version=EM64L-G09RevD.01\State=1-A1\HF=- 2649.9891415\RMSD=9.732e-10\RMSF=1.575e-04\ZeroPoint=0.0549468\Thermal =0.0585606\Dipole=-1.4575374,0.,0.\DipoleDeriv=0.5148588,0.,0.2956638, 0.,0.0738108,0.,0.0582621,0.,0.1227092,0.5148588,0.,-0.2956638,0.,0.07 38108,0.,-0.0582621,0.,0.1227092,-0.2863689,0.,0.,0.,0.3228718,0.,0.,0 .,0.2123674,0.0641628,0.0003183,0.042796,-0.0517695,0.1323767,0.035990 2,0.0019054,0.0273408,0.1355536,0.0641628,-0.0003183,0.042796,0.051769 5,0.1323767,-0.0359902,0.0019054,-0.0273408,0.1355536,0.0641628,-0.000 3183,-0.042796,0.0517695,0.1323767,0.0359902,-0.0019054,0.0273408,0.13 55536,0.0641628,0.0003183,-0.042796,-0.0517695,0.1323767,-0.0359902,-0 .0019054,-0.0273408,0.1355536\Polar=44.4973057,0.,26.2838606,0.,0.,31. 7472499\PG=C02V [C2(Br1),SGV(C2),X(H4)]\NImag=0\\0.15504934,0.,0.67313 411,0.07613100,0.,0.60484368,-0.01063543,0.,0.01850535,0.15504934,0.,- 0.10043141,0.,0.,0.67313411,-0.01850535,0.,-0.30307670,-0.07613100,0., 0.60484368,-0.06489257,0.,-0.04871903,-0.06489256,0.,0.04871903,0.1762 8426,0.,-0.01815845,0.,0.,-0.01815845,0.,0.,0.02570149,-0.01017866,0., -0.02299629,0.01017866,0.,-0.02299629,0.,0.,0.04363452,0.00162557,-0.0 0981876,-0.00324267,-0.04138624,0.03804320,0.01971599,-0.01162478,0.01 290917,0.01352167,0.04318954,-0.00147931,0.00697509,0.00247481,0.03748 521,-0.28424721,-0.12661749,-0.00296376,0.00265385,0.00272248,-0.03709 862,0.28537696,0.00214007,-0.02624102,-0.01301773,0.02586357,-0.120893 03,-0.12636762,-0.00018613,0.00058235,0.00058952,-0.02495545,0.1324847 8,0.12927621,0.00162557,0.00981876,-0.00324267,-0.04138624,-0.03804320 ,0.01971599,-0.01162478,-0.01290917,0.01352167,0.00693554,0.00390076,- 0.00395080,0.04318954,0.00147931,0.00697509,-0.00247481,-0.03748521,-0 .28424721,0.12661749,0.00296376,0.00265385,-0.00272248,-0.00390076,-0. 01196931,0.01257252,0.03709862,0.28537696,0.00214007,0.02624102,-0.013 01773,0.02586357,0.12089303,-0.12636762,-0.00018613,-0.00058235,0.0005 8952,-0.00395080,-0.01257252,0.01186329,-0.02495545,-0.13248478,0.1292 7621,-0.04138624,-0.03804320,-0.01971599,0.00162557,0.00981876,0.00324 267,-0.01162478,-0.01290917,-0.01352167,0.00191350,0.00014497,0.001877 82,-0.00065312,-0.00001075,-0.00078908,0.04318954,-0.03748521,-0.28424 721,-0.12661749,0.00147931,0.00697509,0.00247481,0.00296376,0.00265385 ,0.00272248,-0.00014497,0.00051462,0.00150117,-0.00001075,0.00069601,0 .00000677,0.03709862,0.28537696,-0.02586357,-0.12089303,-0.12636762,-0 .00214007,-0.02624102,-0.01301773,0.00018613,0.00058235,0.00058952,-0. 00187782,0.00150117,-0.00345086,0.00078908,-0.00000677,0.00110719,0.02 495545,0.13248478,0.12927621,-0.04138624,0.03804320,-0.01971599,0.0016 2557,-0.00981876,0.00324267,-0.01162478,0.01290917,-0.01352167,-0.0006 5312,0.00001075,-0.00078908,0.00191350,-0.00014497,0.00187782,0.006935 54,-0.00390076,0.00395080,0.04318954,0.03748521,-0.28424721,0.12661749 ,-0.00147931,0.00697509,-0.00247481,-0.00296376,0.00265385,-0.00272248 ,0.00001075,0.00069601,-0.00000677,0.00014497,0.00051462,-0.00150117,0 .00390076,-0.01196931,0.01257252,-0.03709862,0.28537696,-0.02586357,0. 12089303,-0.12636762,-0.00214007,0.02624102,-0.01301773,0.00018613,-0. 00058235,0.00058952,0.00078908,0.00000677,0.00110719,-0.00187782,-0.00 150117,-0.00345086,0.00395080,-0.01257252,0.01186329,0.02495545,-0.132 48478,0.12927621\\0.00010881,0.,0.00044409,0.00010881,0.,-0.00044409,0 .00004315,0.,0.,-0.00006519,0.00007139,0.00012640,-0.00006519,-0.00007 139,0.00012640,-0.00006519,-0.00007139,-0.00012640,-0.00006519,0.00007 139,-0.00012640\\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 15.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 31 08:53:19 2019.