Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402259/Gau-17325.inp" -scrdir="/scratch/webmo-13362/402259/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17326. 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 27-Aug-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------- C3H6Br2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 Br 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 Br 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54 B2 1.54 B3 1.91 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.91 B9 1.09 B10 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 D1 -180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 60. D8 -60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.91 estimate D2E/DX2 ! ! R3 R(1,10) 1.09 estimate D2E/DX2 ! ! R4 R(1,11) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.91 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,11) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,7) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,8) -60.0 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(11,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(11,1,2,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(8,2,3,6) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 56 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 35 0 1.451926 0.000000 3.963333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 35 0 -1.800765 0.000000 -0.636667 10 1 0 0.513831 -0.889981 -0.363333 11 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 Br 4.220912 2.825001 1.910000 0.000000 5 H 2.740870 2.163046 1.090000 2.494821 0.000000 6 H 2.740870 2.163046 1.090000 2.494821 1.779963 7 H 2.163046 1.090000 2.163046 2.983264 3.059760 8 H 2.163046 1.090000 2.163046 2.983264 2.488748 9 Br 1.910000 2.825001 4.220912 5.633826 4.515765 10 H 1.090000 2.163046 2.740870 4.515765 2.514809 11 H 1.090000 2.163046 2.740870 4.515765 3.080996 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 Br 4.515765 2.983264 2.983264 0.000000 10 H 3.080996 3.059760 2.488748 2.494821 0.000000 11 H 2.514809 2.488748 3.059760 2.494821 1.779963 11 11 H 0.000000 Stoichiometry C3H6Br2 Framework group C2V[C2(C),SGV(C2Br2),SGV'(H2),X(H4)] Deg. of freedom 9 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 1.257405 -0.883469 2 6 0 0.000000 0.000000 0.005651 3 6 0 0.000000 -1.257405 -0.883469 4 35 0 0.000000 -2.816913 0.219270 5 1 0 -0.889981 -1.257405 -1.512781 6 1 0 0.889981 -1.257405 -1.512781 7 1 0 0.889981 0.000000 0.634962 8 1 0 -0.889981 0.000000 0.634962 9 35 0 0.000000 2.816913 0.219270 10 1 0 -0.889981 1.257405 -1.512781 11 1 0 0.889981 1.257405 -1.512781 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3944426 0.3882922 0.3792035 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 41 symmetry adapted cartesian basis functions of B1 symmetry. There are 75 symmetry adapted cartesian basis functions of B2 symmetry. There are 80 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 41 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 223 basis functions, 374 primitive gaussians, 237 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 503.0590081330 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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= 223 RedAO= T EigKep= 7.73D-05 NBF= 80 33 41 69 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 80 33 41 69 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. 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) = -5266.25776809 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.81632-482.81632 -62.47097 -62.47097 -56.29074 Alpha occ. eigenvalues -- -56.29074 -56.28681 -56.28681 -56.28680 -56.28680 Alpha occ. eigenvalues -- -10.23840 -10.23839 -10.19923 -8.68993 -8.68993 Alpha occ. eigenvalues -- -6.52115 -6.52115 -6.50832 -6.50832 -6.50829 Alpha occ. eigenvalues -- -6.50829 -2.63151 -2.63151 -2.62771 -2.62770 Alpha occ. eigenvalues -- -2.62767 -2.62766 -2.61750 -2.61750 -2.61749 Alpha occ. eigenvalues -- -2.61749 -0.85888 -0.82321 -0.75173 -0.66275 Alpha occ. eigenvalues -- -0.61973 -0.51499 -0.45152 -0.45107 -0.44193 Alpha occ. eigenvalues -- -0.38473 -0.38027 -0.37627 -0.29779 -0.29219 Alpha occ. eigenvalues -- -0.28766 -0.28030 Alpha virt. eigenvalues -- -0.03734 -0.00192 0.00693 0.01049 0.02054 Alpha virt. eigenvalues -- 0.02135 0.04484 0.05497 0.05933 0.06084 Alpha virt. eigenvalues -- 0.06244 0.07540 0.07582 0.08388 0.08697 Alpha virt. eigenvalues -- 0.10133 0.10385 0.12267 0.13487 0.14592 Alpha virt. eigenvalues -- 0.15760 0.16014 0.16132 0.18539 0.18811 Alpha virt. eigenvalues -- 0.19926 0.22839 0.23167 0.26918 0.28225 Alpha virt. eigenvalues -- 0.31211 0.32358 0.32495 0.33189 0.34112 Alpha virt. eigenvalues -- 0.34809 0.36033 0.37061 0.38856 0.39451 Alpha virt. eigenvalues -- 0.39952 0.41116 0.41604 0.42957 0.43798 Alpha virt. eigenvalues -- 0.47514 0.50488 0.50521 0.51267 0.52222 Alpha virt. eigenvalues -- 0.54160 0.55912 0.57289 0.60235 0.61385 Alpha virt. eigenvalues -- 0.64424 0.65776 0.67729 0.69375 0.71296 Alpha virt. eigenvalues -- 0.73008 0.74398 0.77442 0.80654 0.85814 Alpha virt. eigenvalues -- 0.86357 0.88438 0.90677 0.95635 1.01691 Alpha virt. eigenvalues -- 1.02503 1.03135 1.07837 1.14611 1.18150 Alpha virt. eigenvalues -- 1.19985 1.23209 1.25983 1.30003 1.32046 Alpha virt. eigenvalues -- 1.41740 1.59300 1.62533 1.67512 1.74792 Alpha virt. eigenvalues -- 1.77903 1.78766 1.78943 1.82487 1.83243 Alpha virt. eigenvalues -- 1.84149 1.84181 1.88307 1.90794 1.92754 Alpha virt. eigenvalues -- 1.92966 1.96186 1.96518 1.99569 2.00753 Alpha virt. eigenvalues -- 2.03839 2.11377 2.11843 2.15561 2.15979 Alpha virt. eigenvalues -- 2.18142 2.19554 2.20276 2.25003 2.30028 Alpha virt. eigenvalues -- 2.32520 2.33343 2.34248 2.39141 2.45989 Alpha virt. eigenvalues -- 2.61429 2.66833 2.68341 2.77690 2.82728 Alpha virt. eigenvalues -- 2.87094 2.90042 3.05063 3.10631 3.14519 Alpha virt. eigenvalues -- 3.20970 3.25988 3.33338 3.37363 3.41836 Alpha virt. eigenvalues -- 3.43023 3.47095 3.48556 3.49494 3.50013 Alpha virt. eigenvalues -- 3.56213 3.58979 3.59225 3.72336 3.95121 Alpha virt. eigenvalues -- 4.14753 4.17758 4.26218 4.33015 4.37440 Alpha virt. eigenvalues -- 6.18921 6.20401 6.20868 6.22120 6.27065 Alpha virt. eigenvalues -- 6.29065 6.29183 6.32159 6.35452 6.36714 Alpha virt. eigenvalues -- 6.81839 6.84980 7.55539 7.56254 7.56960 Alpha virt. eigenvalues -- 7.60331 7.72971 7.73145 23.79655 23.90408 Alpha virt. eigenvalues -- 23.91349 48.01941 48.03089 289.76598 289.77194 Alpha virt. eigenvalues -- 289.77863 289.81207 289.97501 289.982261020.83538 Alpha virt. eigenvalues -- 1020.84956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205922 0.078462 0.051762 0.004387 -0.010823 -0.010823 2 C 0.078462 5.410363 0.078462 -0.070256 -0.040794 -0.040794 3 C 0.051762 0.078462 5.205922 0.267647 0.418852 0.418852 4 Br 0.004387 -0.070256 0.267647 34.890182 -0.037965 -0.037965 5 H -0.010823 -0.040794 0.418852 -0.037965 0.572887 -0.046895 6 H -0.010823 -0.040794 0.418852 -0.037965 -0.046895 0.572887 7 H -0.049725 0.445640 -0.049725 0.002019 0.007462 -0.008710 8 H -0.049725 0.445640 -0.049725 0.002019 -0.008710 0.007462 9 Br 0.267647 -0.070256 0.004387 -0.002815 0.000508 0.000508 10 H 0.418852 -0.040794 -0.010823 0.000508 0.004728 -0.000792 11 H 0.418852 -0.040794 -0.010823 0.000508 -0.000792 0.004728 7 8 9 10 11 1 C -0.049725 -0.049725 0.267647 0.418852 0.418852 2 C 0.445640 0.445640 -0.070256 -0.040794 -0.040794 3 C -0.049725 -0.049725 0.004387 -0.010823 -0.010823 4 Br 0.002019 0.002019 -0.002815 0.000508 0.000508 5 H 0.007462 -0.008710 0.000508 0.004728 -0.000792 6 H -0.008710 0.007462 0.000508 -0.000792 0.004728 7 H 0.548647 -0.033787 0.002019 0.007462 -0.008710 8 H -0.033787 0.548647 0.002019 -0.008710 0.007462 9 Br 0.002019 0.002019 34.890182 -0.037965 -0.037965 10 H 0.007462 -0.008710 -0.037965 0.572887 -0.046895 11 H -0.008710 0.007462 -0.037965 -0.046895 0.572887 Mulliken charges: 1 1 C -0.324788 2 C -0.154876 3 C -0.324788 4 Br -0.018268 5 H 0.141543 6 H 0.141543 7 H 0.137408 8 H 0.137408 9 Br -0.018268 10 H 0.141543 11 H 0.141543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041702 2 C 0.119941 3 C -0.041702 4 Br -0.018268 9 Br -0.018268 Electronic spatial extent (au): = 2304.4938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7821 Tot= 1.7821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4240 YY= -67.2315 ZZ= -54.6980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0272 YY= -7.7804 ZZ= 4.7532 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.8978 XYY= 0.0000 XXY= 0.0000 XXZ= 1.6008 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.4122 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.6184 YYYY= -2004.0225 ZZZZ= -168.8645 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -354.0415 XXZZ= -39.0582 YYZZ= -345.6002 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.030590081330D+02 E-N=-1.358587565340D+04 KE= 5.260179768787D+03 Symmetry A1 KE= 2.267440313141D+03 Symmetry A2 KE= 3.785188011565D+02 Symmetry B1 KE= 3.803451855238D+02 Symmetry B2 KE= 2.233875468966D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019872983 0.000000000 0.022354689 2 6 0.010689397 0.000000000 -0.007558545 3 6 -0.014451875 0.000000000 -0.026187991 4 35 0.005264580 0.000000000 0.019335504 5 1 0.002800230 0.001110621 0.004571753 6 1 0.002800230 -0.001110621 0.004571753 7 1 -0.001873477 -0.001477940 0.001324749 8 1 -0.001873477 0.001477940 0.001324749 9 35 -0.016474828 0.000000000 -0.011408661 10 1 -0.003376880 0.001110621 -0.004164000 11 1 -0.003376880 -0.001110621 -0.004164000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026187991 RMS 0.009372245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019335504 RMS 0.005461714 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.03840 0.04896 0.05720 Eigenvalues --- 0.05720 0.05976 0.05976 0.07655 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17771 Eigenvalues --- 0.17771 0.21948 0.22461 0.22461 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 RFO step: Lambda=-7.34971578D-03 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04213835 RMS(Int)= 0.00065435 Iteration 2 RMS(Cart)= 0.00095100 RMS(Int)= 0.00030488 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00030488 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00262 0.00000 -0.00895 -0.00895 2.90123 R2 3.60938 0.01934 0.00000 0.10448 0.10448 3.71386 R3 2.05980 -0.00111 0.00000 -0.00312 -0.00312 2.05668 R4 2.05980 -0.00111 0.00000 -0.00312 -0.00312 2.05668 R5 2.91018 -0.00262 0.00000 -0.00895 -0.00895 2.90123 R6 2.05980 0.00012 0.00000 0.00033 0.00033 2.06013 R7 2.05980 0.00012 0.00000 0.00033 0.00033 2.06013 R8 3.60938 0.01934 0.00000 0.10448 0.10448 3.71386 R9 2.05980 -0.00111 0.00000 -0.00312 -0.00312 2.05668 R10 2.05980 -0.00111 0.00000 -0.00312 -0.00312 2.05668 A1 1.91063 0.01109 0.00000 0.04445 0.04392 1.95456 A2 1.91063 0.00416 0.00000 0.02978 0.02914 1.93977 A3 1.91063 0.00416 0.00000 0.02978 0.02914 1.93977 A4 1.91063 -0.00791 0.00000 -0.04519 -0.04569 1.86494 A5 1.91063 -0.00791 0.00000 -0.04519 -0.04569 1.86494 A6 1.91063 -0.00358 0.00000 -0.01363 -0.01433 1.89630 A7 1.91063 0.00181 0.00000 0.01446 0.01434 1.92498 A8 1.91063 -0.00015 0.00000 0.00291 0.00283 1.91346 A9 1.91063 -0.00015 0.00000 0.00291 0.00283 1.91346 A10 1.91063 -0.00015 0.00000 0.00291 0.00283 1.91346 A11 1.91063 -0.00015 0.00000 0.00291 0.00283 1.91346 A12 1.91063 -0.00120 0.00000 -0.02610 -0.02609 1.88455 A13 1.91063 0.01109 0.00000 0.04445 0.04392 1.95456 A14 1.91063 0.00416 0.00000 0.02978 0.02914 1.93977 A15 1.91063 0.00416 0.00000 0.02978 0.02914 1.93977 A16 1.91063 -0.00791 0.00000 -0.04519 -0.04569 1.86494 A17 1.91063 -0.00791 0.00000 -0.04519 -0.04569 1.86494 A18 1.91063 -0.00358 0.00000 -0.01363 -0.01433 1.89630 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00083 0.00000 0.01420 0.01422 -1.03298 D3 1.04720 -0.00083 0.00000 -0.01420 -0.01422 1.03298 D4 1.04720 0.00035 0.00000 0.00989 0.00994 1.05714 D5 3.14159 0.00118 0.00000 0.02409 0.02417 -3.11743 D6 -1.04720 -0.00047 0.00000 -0.00431 -0.00428 -1.05147 D7 -1.04720 -0.00035 0.00000 -0.00989 -0.00994 -1.05714 D8 1.04720 0.00047 0.00000 0.00431 0.00428 1.05147 D9 3.14159 -0.00118 0.00000 -0.02409 -0.02417 3.11743 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 -0.00035 0.00000 -0.00989 -0.00994 -1.05714 D12 1.04720 0.00035 0.00000 0.00989 0.00994 1.05714 D13 1.04720 -0.00083 0.00000 -0.01420 -0.01422 1.03298 D14 -3.14159 -0.00118 0.00000 -0.02409 -0.02417 3.11743 D15 -1.04720 -0.00047 0.00000 -0.00431 -0.00428 -1.05147 D16 -1.04720 0.00083 0.00000 0.01420 0.01422 -1.03298 D17 1.04720 0.00047 0.00000 0.00431 0.00428 1.05147 D18 3.14159 0.00118 0.00000 0.02409 0.02417 -3.11743 Item Value Threshold Converged? Maximum Force 0.019336 0.000450 NO RMS Force 0.005462 0.000300 NO Maximum Displacement 0.158028 0.001800 NO RMS Displacement 0.042437 0.001200 NO Predicted change in Energy=-3.836768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007713 0.000000 0.002443 2 6 0 0.003298 0.000000 1.537668 3 6 0 1.447051 0.000000 2.059791 4 35 0 1.519262 0.000000 4.023754 5 1 0 1.985805 -0.884105 1.724231 6 1 0 1.985805 0.884105 1.724231 7 1 0 -0.520052 0.881840 1.907732 8 1 0 -0.520052 -0.881840 1.907732 9 35 0 -1.835285 0.000000 -0.720292 10 1 0 0.488240 -0.884105 -0.393646 11 1 0 0.488240 0.884105 -0.393646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535264 0.000000 3 C 2.519726 1.535264 0.000000 4 Br 4.301464 2.911833 1.965290 0.000000 5 H 2.778545 2.178712 1.088347 2.507411 0.000000 6 H 2.778545 2.178712 1.088347 2.507411 1.768210 7 H 2.161078 1.090176 2.161078 3.068222 3.071083 8 H 2.161078 1.090176 2.161078 3.068222 2.512568 9 Br 1.965290 2.911833 4.301464 5.810245 4.621479 10 H 1.088347 2.178712 2.778545 4.621479 2.593859 11 H 1.088347 2.178712 2.778545 4.621479 3.139215 6 7 8 9 10 6 H 0.000000 7 H 2.512568 0.000000 8 H 3.071083 1.763679 0.000000 9 Br 4.621479 3.068222 3.068222 0.000000 10 H 3.139215 3.071083 2.512568 2.507411 0.000000 11 H 2.593859 2.512568 3.071083 2.507411 1.768210 11 11 H 0.000000 Stoichiometry C3H6Br2 Framework group C2V[C2(C),SGV(C2Br2),SGV'(H2),X(H4)] Deg. of freedom 9 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 1.259863 -0.861828 2 6 0 0.000000 0.000000 0.015544 3 6 0 0.000000 -1.259863 -0.861828 4 35 0 0.000000 -2.905123 0.213107 5 1 0 -0.884105 -1.296929 -1.495455 6 1 0 0.884105 -1.296929 -1.495455 7 1 0 0.881840 0.000000 0.656513 8 1 0 -0.881840 0.000000 0.656513 9 35 0 0.000000 2.905123 0.213107 10 1 0 -0.884105 1.296929 -1.495455 11 1 0 0.884105 1.296929 -1.495455 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8779029 0.3657678 0.3580438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 41 symmetry adapted cartesian basis functions of B1 symmetry. There are 75 symmetry adapted cartesian basis functions of B2 symmetry. There are 80 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 41 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 223 basis functions, 374 primitive gaussians, 237 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 491.7029917214 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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= 223 RedAO= T EigKep= 7.50D-05 NBF= 80 33 41 69 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 80 33 41 69 Initial guess from the checkpoint file: "/scratch/webmo-13362/402259/Gau-17326.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) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -5266.26181397 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0012 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 0.009061993 0.000000000 0.009369698 2 6 0.002737661 0.000000000 -0.001935819 3 6 -0.005813171 0.000000000 -0.011666961 4 35 0.000390366 0.000000000 0.001034533 5 1 0.000598838 -0.000353553 0.002880690 6 1 0.000598838 0.000353553 0.002880690 7 1 -0.000848312 -0.000182744 0.000599847 8 1 -0.000848312 0.000182744 0.000599847 9 35 -0.000845245 0.000000000 -0.000712885 10 1 -0.002516328 -0.000353553 -0.001524820 11 1 -0.002516328 0.000353553 -0.001524820 ------------------------------------------------------------------- Cartesian Forces: Max 0.011666961 RMS 0.003441560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005629865 RMS 0.001698030 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.05D-03 DEPred=-3.84D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1905D-01 Trust test= 1.05D+00 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.03699 0.04745 0.05202 Eigenvalues --- 0.05356 0.05356 0.05632 0.07840 0.11847 Eigenvalues --- 0.13869 0.16000 0.16000 0.16000 0.17771 Eigenvalues --- 0.18155 0.21698 0.22270 0.23521 0.28519 Eigenvalues --- 0.30557 0.34788 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34837 RFO step: Lambda=-1.10101307D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.19377. Iteration 1 RMS(Cart)= 0.01280025 RMS(Int)= 0.00051751 Iteration 2 RMS(Cart)= 0.00038087 RMS(Int)= 0.00038158 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00038158 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90123 -0.00563 -0.00173 -0.02306 -0.02479 2.87644 R2 3.71386 0.00105 0.02025 0.00314 0.02339 3.73725 R3 2.05668 -0.00030 -0.00061 -0.00090 -0.00150 2.05517 R4 2.05668 -0.00030 -0.00061 -0.00090 -0.00150 2.05517 R5 2.90123 -0.00563 -0.00173 -0.02306 -0.02479 2.87644 R6 2.06013 0.00046 0.00006 0.00157 0.00163 2.06176 R7 2.06013 0.00046 0.00006 0.00157 0.00163 2.06176 R8 3.71386 0.00105 0.02025 0.00314 0.02339 3.73725 R9 2.05668 -0.00030 -0.00061 -0.00090 -0.00150 2.05517 R10 2.05668 -0.00030 -0.00061 -0.00090 -0.00150 2.05517 A1 1.95456 -0.00064 0.00851 -0.01287 -0.00429 1.95027 A2 1.93977 0.00232 0.00565 0.02080 0.02572 1.96549 A3 1.93977 0.00232 0.00565 0.02080 0.02572 1.96549 A4 1.86494 -0.00184 -0.00885 -0.02373 -0.03252 1.83242 A5 1.86494 -0.00184 -0.00885 -0.02373 -0.03252 1.83242 A6 1.89630 -0.00063 -0.00278 0.01629 0.01224 1.90853 A7 1.92498 -0.00284 0.00278 -0.01449 -0.01170 1.91327 A8 1.91346 0.00096 0.00055 0.00588 0.00643 1.91990 A9 1.91346 0.00096 0.00055 0.00588 0.00643 1.91990 A10 1.91346 0.00096 0.00055 0.00588 0.00643 1.91990 A11 1.91346 0.00096 0.00055 0.00588 0.00643 1.91990 A12 1.88455 -0.00096 -0.00505 -0.00885 -0.01391 1.87064 A13 1.95456 -0.00064 0.00851 -0.01287 -0.00429 1.95027 A14 1.93977 0.00232 0.00565 0.02080 0.02572 1.96549 A15 1.93977 0.00232 0.00565 0.02080 0.02572 1.96549 A16 1.86494 -0.00184 -0.00885 -0.02373 -0.03252 1.83242 A17 1.86494 -0.00184 -0.00885 -0.02373 -0.03252 1.83242 A18 1.89630 -0.00063 -0.00278 0.01629 0.01224 1.90853 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.03298 0.00001 0.00276 0.00187 0.00463 -1.02835 D3 1.03298 -0.00001 -0.00276 -0.00187 -0.00463 1.02835 D4 1.05714 0.00119 0.00193 0.02462 0.02688 1.08402 D5 -3.11743 0.00120 0.00468 0.02649 0.03151 -3.08592 D6 -1.05147 0.00118 -0.00083 0.02274 0.02225 -1.02922 D7 -1.05714 -0.00119 -0.00193 -0.02462 -0.02688 -1.08402 D8 1.05147 -0.00118 0.00083 -0.02274 -0.02225 1.02922 D9 3.11743 -0.00120 -0.00468 -0.02649 -0.03151 3.08592 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.05714 -0.00119 -0.00193 -0.02462 -0.02688 -1.08402 D12 1.05714 0.00119 0.00193 0.02462 0.02688 1.08402 D13 1.03298 -0.00001 -0.00276 -0.00187 -0.00463 1.02835 D14 3.11743 -0.00120 -0.00468 -0.02649 -0.03151 3.08592 D15 -1.05147 0.00118 -0.00083 0.02274 0.02225 -1.02922 D16 -1.03298 0.00001 0.00276 0.00187 0.00463 -1.02835 D17 1.05147 -0.00118 0.00083 -0.02274 -0.02225 1.02922 D18 -3.11743 0.00120 0.00468 0.02649 0.03151 -3.08592 Item Value Threshold Converged? Maximum Force 0.005630 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.032136 0.001800 NO RMS Displacement 0.012677 0.001200 NO Predicted change in Energy=-6.109315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005636 0.000000 0.012449 2 6 0 0.007645 0.000000 1.534594 3 6 0 1.442067 0.000000 2.043870 4 35 0 1.517824 0.000000 4.020085 5 1 0 1.993284 -0.887322 1.741237 6 1 0 1.993284 0.887322 1.741237 7 1 0 -0.521118 0.878054 1.908486 8 1 0 -0.521118 -0.878054 1.908486 9 35 0 -1.832305 0.000000 -0.717713 10 1 0 0.474700 -0.887322 -0.406365 11 1 0 0.474700 0.887322 -0.406365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522146 0.000000 3 C 2.487972 1.522146 0.000000 4 Br 4.283439 2.908316 1.977666 0.000000 5 H 2.779711 2.184675 1.087551 2.491295 0.000000 6 H 2.779711 2.184675 1.087551 2.491295 1.774645 7 H 2.154856 1.091038 2.154856 3.063839 3.076807 8 H 2.154856 1.091038 2.154856 3.063839 2.519975 9 Br 1.977666 2.908316 4.283439 5.802593 4.633455 10 H 1.087551 2.184675 2.779711 4.633455 2.630264 11 H 1.087551 2.184675 2.779711 4.633455 3.172957 6 7 8 9 10 6 H 0.000000 7 H 2.519975 0.000000 8 H 3.076807 1.756108 0.000000 9 Br 4.633455 3.063839 3.063839 0.000000 10 H 3.172957 3.076807 2.519975 2.491295 0.000000 11 H 2.630264 2.519975 3.076807 2.491295 1.774645 11 11 H 0.000000 Stoichiometry C3H6Br2 Framework group C2V[C2(C),SGV(C2Br2),SGV'(H2),X(H4)] Deg. of freedom 9 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 1.243986 -0.865440 2 6 0 0.000000 0.000000 0.011730 3 6 0 0.000000 -1.243986 -0.865440 4 35 0 0.000000 -2.901297 0.213674 5 1 0 -0.887322 -1.315132 -1.490231 6 1 0 0.887322 -1.315132 -1.490231 7 1 0 0.878054 0.000000 0.659330 8 1 0 -0.878054 0.000000 0.659330 9 35 0 0.000000 2.901297 0.213674 10 1 0 -0.887322 1.315132 -1.490231 11 1 0 0.887322 1.315132 -1.490231 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8314182 0.3668988 0.3590961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 41 symmetry adapted cartesian basis functions of B1 symmetry. There are 75 symmetry adapted cartesian basis functions of B2 symmetry. There are 80 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 41 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 223 basis functions, 374 primitive gaussians, 237 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 491.9359117372 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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= 223 RedAO= T EigKep= 7.14D-05 NBF= 80 33 41 69 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 80 33 41 69 Initial guess from the checkpoint file: "/scratch/webmo-13362/402259/Gau-17326.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) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -5266.26243564 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0012 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 0.001088432 0.000000000 -0.000398271 2 6 -0.000019624 0.000000000 0.000013876 3 6 0.000738304 0.000000000 -0.000893426 4 35 -0.000315260 0.000000000 0.000834193 5 1 -0.000387455 0.000035358 -0.000075110 6 1 -0.000387455 -0.000035358 -0.000075110 7 1 0.000145652 0.000188843 -0.000102992 8 1 0.000145652 -0.000188843 -0.000102992 9 35 -0.000891572 0.000000000 0.000019166 10 1 -0.000058338 0.000035358 0.000390332 11 1 -0.000058338 -0.000035358 0.000390332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088432 RMS 0.000390832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821505 RMS 0.000322451 Search for a local minimum. Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.22D-04 DEPred=-6.11D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 8.4853D-01 4.1325D-01 Trust test= 1.02D+00 RLast= 1.38D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.03727 0.04527 0.04988 Eigenvalues --- 0.05297 0.05362 0.05362 0.07764 0.11787 Eigenvalues --- 0.13867 0.16000 0.16000 0.16000 0.17771 Eigenvalues --- 0.17817 0.22191 0.22259 0.23377 0.28519 Eigenvalues --- 0.30582 0.34770 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34847 RFO step: Lambda=-2.47409476D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.00387. Iteration 1 RMS(Cart)= 0.00341252 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87644 -0.00040 0.00010 -0.00190 -0.00181 2.87463 R2 3.73725 0.00082 -0.00009 0.00533 0.00524 3.74249 R3 2.05517 -0.00020 0.00001 -0.00062 -0.00062 2.05456 R4 2.05517 -0.00020 0.00001 -0.00062 -0.00062 2.05456 R5 2.87644 -0.00040 0.00010 -0.00190 -0.00181 2.87463 R6 2.06176 0.00005 -0.00001 0.00016 0.00016 2.06192 R7 2.06176 0.00005 -0.00001 0.00016 0.00016 2.06192 R8 3.73725 0.00082 -0.00009 0.00533 0.00524 3.74249 R9 2.05517 -0.00020 0.00001 -0.00062 -0.00062 2.05456 R10 2.05517 -0.00020 0.00001 -0.00062 -0.00062 2.05456 A1 1.95027 -0.00078 0.00002 -0.00364 -0.00362 1.94665 A2 1.96549 -0.00023 -0.00010 -0.00094 -0.00104 1.96446 A3 1.96549 -0.00023 -0.00010 -0.00094 -0.00104 1.96446 A4 1.83242 0.00049 0.00013 0.00144 0.00156 1.83398 A5 1.83242 0.00049 0.00013 0.00144 0.00156 1.83398 A6 1.90853 0.00036 -0.00005 0.00301 0.00297 1.91151 A7 1.91327 0.00038 0.00005 0.00110 0.00114 1.91441 A8 1.91990 -0.00015 -0.00002 -0.00077 -0.00080 1.91910 A9 1.91990 -0.00015 -0.00002 -0.00077 -0.00080 1.91910 A10 1.91990 -0.00015 -0.00002 -0.00077 -0.00080 1.91910 A11 1.91990 -0.00015 -0.00002 -0.00077 -0.00080 1.91910 A12 1.87064 0.00020 0.00005 0.00198 0.00203 1.87267 A13 1.95027 -0.00078 0.00002 -0.00364 -0.00362 1.94665 A14 1.96549 -0.00023 -0.00010 -0.00094 -0.00104 1.96446 A15 1.96549 -0.00023 -0.00010 -0.00094 -0.00104 1.96446 A16 1.83242 0.00049 0.00013 0.00144 0.00156 1.83398 A17 1.83242 0.00049 0.00013 0.00144 0.00156 1.83398 A18 1.90853 0.00036 -0.00005 0.00301 0.00297 1.91151 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02835 -0.00003 -0.00002 -0.00075 -0.00076 -1.02911 D3 1.02835 0.00003 0.00002 0.00075 0.00076 1.02911 D4 1.08402 0.00006 -0.00010 0.00128 0.00117 1.08520 D5 -3.08592 0.00003 -0.00012 0.00053 0.00041 -3.08551 D6 -1.02922 0.00009 -0.00009 0.00203 0.00194 -1.02728 D7 -1.08402 -0.00006 0.00010 -0.00128 -0.00117 -1.08520 D8 1.02922 -0.00009 0.00009 -0.00203 -0.00194 1.02728 D9 3.08592 -0.00003 0.00012 -0.00053 -0.00041 3.08551 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.08402 -0.00006 0.00010 -0.00128 -0.00117 -1.08520 D12 1.08402 0.00006 -0.00010 0.00128 0.00117 1.08520 D13 1.02835 0.00003 0.00002 0.00075 0.00076 1.02911 D14 3.08592 -0.00003 0.00012 -0.00053 -0.00041 3.08551 D15 -1.02922 0.00009 -0.00009 0.00203 0.00194 -1.02728 D16 -1.02835 -0.00003 -0.00002 -0.00075 -0.00076 -1.02911 D17 1.02922 -0.00009 0.00009 -0.00203 -0.00194 1.02728 D18 -3.08592 0.00003 -0.00012 0.00053 0.00041 -3.08551 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.013335 0.001800 NO RMS Displacement 0.003423 0.001200 NO Predicted change in Energy=-1.237543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007098 0.000000 0.011760 2 6 0 0.009974 0.000000 1.532947 3 6 0 1.443204 0.000000 2.042721 4 35 0 1.510767 0.000000 4.022006 5 1 0 1.993168 -0.887989 1.740936 6 1 0 1.993168 0.887989 1.740936 7 1 0 -0.518100 0.878779 1.906352 8 1 0 -0.518100 -0.878779 1.906352 9 35 0 -1.836469 0.000000 -0.711700 10 1 0 0.474945 -0.887989 -0.406155 11 1 0 0.474945 0.887989 -0.406155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521190 0.000000 3 C 2.487409 1.521190 0.000000 4 Br 4.282884 2.906509 1.980438 0.000000 5 H 2.779037 2.182852 1.087225 2.494898 0.000000 6 H 2.779037 2.182852 1.087225 2.494898 1.775979 7 H 2.153500 1.091122 2.153500 3.060155 3.074947 8 H 2.153500 1.091122 2.153500 3.060155 2.516727 9 Br 1.980438 2.906509 4.282884 5.797583 4.633580 10 H 1.087225 2.182852 2.779037 4.633580 2.629639 11 H 1.087225 2.182852 2.779037 4.633580 3.173185 6 7 8 9 10 6 H 0.000000 7 H 2.516727 0.000000 8 H 3.074947 1.757559 0.000000 9 Br 4.633580 3.060155 3.060155 0.000000 10 H 3.173185 3.074947 2.516727 2.494898 0.000000 11 H 2.629639 2.516727 3.074947 2.494898 1.775979 11 11 H 0.000000 Stoichiometry C3H6Br2 Framework group C2V[C2(C),SGV(C2Br2),SGV'(H2),X(H4)] Deg. of freedom 9 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 1.243704 -0.871681 2 6 0 0.000000 0.000000 0.004229 3 6 0 0.000000 -1.243704 -0.871681 4 35 0 0.000000 -2.898792 0.215895 5 1 0 -0.887989 -1.314819 -1.494960 6 1 0 0.887989 -1.314819 -1.494960 7 1 0 0.878779 0.000000 0.650985 8 1 0 -0.878779 0.000000 0.650985 9 35 0 0.000000 2.898792 0.215895 10 1 0 -0.887989 1.314819 -1.494960 11 1 0 0.887989 1.314819 -1.494960 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6879842 0.3675141 0.3595753 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 41 symmetry adapted cartesian basis functions of B1 symmetry. There are 75 symmetry adapted cartesian basis functions of B2 symmetry. There are 80 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 41 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 223 basis functions, 374 primitive gaussians, 237 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 491.9462108510 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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= 223 RedAO= T EigKep= 7.13D-05 NBF= 80 33 41 69 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 80 33 41 69 Initial guess from the checkpoint file: "/scratch/webmo-13362/402259/Gau-17326.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) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -5266.26244924 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0012 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 0.000257691 0.000000000 -0.000367035 2 6 -0.000420191 0.000000000 0.000297120 3 6 0.000431941 0.000000000 -0.000120609 4 35 -0.000072193 0.000000000 0.000034207 5 1 -0.000039978 -0.000018075 0.000060718 6 1 -0.000039978 0.000018075 0.000060718 7 1 0.000040083 0.000003188 -0.000028343 8 1 0.000040083 -0.000003188 -0.000028343 9 35 -0.000056315 0.000000000 0.000056662 10 1 -0.000070572 -0.000018075 0.000017452 11 1 -0.000070572 0.000018075 0.000017452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431941 RMS 0.000146384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275355 RMS 0.000084254 Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.36D-05 DEPred=-1.24D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 8.4853D-01 3.7031D-02 Trust test= 1.10D+00 RLast= 1.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.03726 0.04243 0.04834 Eigenvalues --- 0.05306 0.05392 0.05392 0.07770 0.11792 Eigenvalues --- 0.13852 0.16000 0.16000 0.16000 0.17615 Eigenvalues --- 0.17771 0.20527 0.22202 0.24063 0.28519 Eigenvalues --- 0.32912 0.34707 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.82974096D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11050 -0.11050 Iteration 1 RMS(Cart)= 0.00164503 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 2.08D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87463 0.00028 -0.00020 0.00114 0.00094 2.87557 R2 3.74249 0.00003 0.00058 0.00014 0.00072 3.74320 R3 2.05456 -0.00002 -0.00007 -0.00005 -0.00012 2.05444 R4 2.05456 -0.00002 -0.00007 -0.00005 -0.00012 2.05444 R5 2.87463 0.00028 -0.00020 0.00114 0.00094 2.87557 R6 2.06192 -0.00003 0.00002 -0.00009 -0.00007 2.06185 R7 2.06192 -0.00003 0.00002 -0.00009 -0.00007 2.06185 R8 3.74249 0.00003 0.00058 0.00014 0.00072 3.74320 R9 2.05456 -0.00002 -0.00007 -0.00005 -0.00012 2.05444 R10 2.05456 -0.00002 -0.00007 -0.00005 -0.00012 2.05444 A1 1.94665 -0.00021 -0.00040 -0.00115 -0.00156 1.94509 A2 1.96446 0.00003 -0.00011 0.00041 0.00029 1.96475 A3 1.96446 0.00003 -0.00011 0.00041 0.00029 1.96475 A4 1.83398 0.00006 0.00017 -0.00030 -0.00013 1.83385 A5 1.83398 0.00006 0.00017 -0.00030 -0.00013 1.83385 A6 1.91151 0.00004 0.00033 0.00085 0.00118 1.91269 A7 1.91441 0.00013 0.00013 0.00063 0.00075 1.91517 A8 1.91910 -0.00005 -0.00009 -0.00022 -0.00030 1.91880 A9 1.91910 -0.00005 -0.00009 -0.00022 -0.00030 1.91880 A10 1.91910 -0.00005 -0.00009 -0.00022 -0.00030 1.91880 A11 1.91910 -0.00005 -0.00009 -0.00022 -0.00030 1.91880 A12 1.87267 0.00004 0.00022 0.00022 0.00045 1.87312 A13 1.94665 -0.00021 -0.00040 -0.00115 -0.00156 1.94509 A14 1.96446 0.00003 -0.00011 0.00041 0.00029 1.96475 A15 1.96446 0.00003 -0.00011 0.00041 0.00029 1.96475 A16 1.83398 0.00006 0.00017 -0.00030 -0.00013 1.83385 A17 1.83398 0.00006 0.00017 -0.00030 -0.00013 1.83385 A18 1.91151 0.00004 0.00033 0.00085 0.00118 1.91269 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02911 0.00000 -0.00008 -0.00001 -0.00009 -1.02920 D3 1.02911 0.00000 0.00008 0.00001 0.00009 1.02920 D4 1.08520 0.00005 0.00013 0.00089 0.00102 1.08622 D5 -3.08551 0.00005 0.00005 0.00088 0.00093 -3.08458 D6 -1.02728 0.00005 0.00021 0.00090 0.00111 -1.02617 D7 -1.08520 -0.00005 -0.00013 -0.00089 -0.00102 -1.08622 D8 1.02728 -0.00005 -0.00021 -0.00090 -0.00111 1.02617 D9 3.08551 -0.00005 -0.00005 -0.00088 -0.00093 3.08458 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.08520 -0.00005 -0.00013 -0.00089 -0.00102 -1.08622 D12 1.08520 0.00005 0.00013 0.00089 0.00102 1.08622 D13 1.02911 0.00000 0.00008 0.00001 0.00009 1.02920 D14 3.08551 -0.00005 -0.00005 -0.00088 -0.00093 3.08458 D15 -1.02728 0.00005 0.00021 0.00090 0.00111 -1.02617 D16 -1.02911 0.00000 -0.00008 -0.00001 -0.00009 -1.02920 D17 1.02728 -0.00005 -0.00021 -0.00090 -0.00111 1.02617 D18 -3.08551 0.00005 0.00005 0.00088 0.00093 -3.08458 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.005201 0.001800 NO RMS Displacement 0.001646 0.001200 NO Predicted change in Energy=-1.065607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007308 0.000000 0.010710 2 6 0 0.010758 0.000000 1.532393 3 6 0 1.444264 0.000000 2.042873 4 35 0 1.508015 0.000000 4.022666 5 1 0 1.994262 -0.888308 1.742318 6 1 0 1.994262 0.888308 1.742318 7 1 0 -0.517137 0.878893 1.905671 8 1 0 -0.517137 -0.878893 1.905671 9 35 0 -1.838008 0.000000 -0.709325 10 1 0 0.474007 -0.888308 -0.407648 11 1 0 0.474007 0.888308 -0.407648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521687 0.000000 3 C 2.488882 1.521687 0.000000 4 Br 4.283446 2.905725 1.980818 0.000000 5 H 2.781284 2.183449 1.087162 2.495097 0.000000 6 H 2.781284 2.183449 1.087162 2.495097 1.776615 7 H 2.153688 1.091083 2.153688 3.058653 3.075192 8 H 2.153688 1.091083 2.153688 3.058653 2.516723 9 Br 1.980818 2.905725 4.283446 5.795481 4.635293 10 H 1.087162 2.183449 2.781284 4.635293 2.633159 11 H 1.087162 2.183449 2.781284 4.635293 3.176459 6 7 8 9 10 6 H 0.000000 7 H 2.516723 0.000000 8 H 3.075192 1.757786 0.000000 9 Br 4.635293 3.058653 3.058653 0.000000 10 H 3.176459 3.075192 2.516723 2.495097 0.000000 11 H 2.633159 2.516723 3.075192 2.495097 1.776615 11 11 H 0.000000 Stoichiometry C3H6Br2 Framework group C2V[C2(C),SGV(C2Br2),SGV'(H2),X(H4)] Deg. of freedom 9 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 1.244441 -0.874225 2 6 0 0.000000 0.000000 0.001502 3 6 0 0.000000 -1.244441 -0.874225 4 35 0 0.000000 -2.897741 0.216756 5 1 0 -0.888308 -1.316580 -1.496822 6 1 0 0.888308 -1.316580 -1.496822 7 1 0 0.878893 0.000000 0.648038 8 1 0 -0.878893 0.000000 0.648038 9 35 0 0.000000 2.897741 0.216756 10 1 0 -0.888308 1.316580 -1.496822 11 1 0 0.888308 1.316580 -1.496822 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6308413 0.3677538 0.3597599 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 41 symmetry adapted cartesian basis functions of B1 symmetry. There are 75 symmetry adapted cartesian basis functions of B2 symmetry. There are 80 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 41 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 223 basis functions, 374 primitive gaussians, 237 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 491.9638701940 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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= 223 RedAO= T EigKep= 7.15D-05 NBF= 80 33 41 69 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 80 33 41 69 Initial guess from the checkpoint file: "/scratch/webmo-13362/402259/Gau-17326.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) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -5266.26245043 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0012 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 0.000014841 0.000000000 -0.000044425 2 6 -0.000085551 0.000000000 0.000060494 3 6 0.000046831 0.000000000 0.000000816 4 35 -0.000006707 0.000000000 -0.000015227 5 1 -0.000001455 0.000004096 0.000011961 6 1 -0.000001455 -0.000004096 0.000011961 7 1 0.000022450 -0.000010214 -0.000015875 8 1 0.000022450 0.000010214 -0.000015875 9 35 0.000012120 0.000000000 0.000011399 10 1 -0.000011762 0.000004096 -0.000002615 11 1 -0.000011762 -0.000004096 -0.000002615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085551 RMS 0.000023541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038248 RMS 0.000013413 Search for a local minimum. Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.19D-06 DEPred=-1.07D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-03 DXNew= 8.4853D-01 1.4883D-02 Trust test= 1.12D+00 RLast= 4.96D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.03723 0.04110 0.04780 Eigenvalues --- 0.05300 0.05403 0.05403 0.07776 0.11797 Eigenvalues --- 0.13709 0.16000 0.16000 0.16000 0.17771 Eigenvalues --- 0.17803 0.19799 0.22204 0.23886 0.28519 Eigenvalues --- 0.32604 0.34660 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.91472919D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15405 -0.16953 0.01548 Iteration 1 RMS(Cart)= 0.00026139 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.08D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87557 0.00004 0.00017 -0.00002 0.00015 2.87573 R2 3.74320 -0.00002 0.00003 -0.00006 -0.00003 3.74318 R3 2.05444 -0.00001 -0.00001 -0.00002 -0.00003 2.05441 R4 2.05444 -0.00001 -0.00001 -0.00002 -0.00003 2.05441 R5 2.87557 0.00004 0.00017 -0.00002 0.00015 2.87573 R6 2.06185 -0.00002 -0.00001 -0.00007 -0.00008 2.06177 R7 2.06185 -0.00002 -0.00001 -0.00007 -0.00008 2.06177 R8 3.74320 -0.00002 0.00003 -0.00006 -0.00003 3.74318 R9 2.05444 -0.00001 -0.00001 -0.00002 -0.00003 2.05441 R10 2.05444 -0.00001 -0.00001 -0.00002 -0.00003 2.05441 A1 1.94509 -0.00002 -0.00018 -0.00001 -0.00019 1.94490 A2 1.96475 0.00001 0.00006 0.00002 0.00008 1.96483 A3 1.96475 0.00001 0.00006 0.00002 0.00008 1.96483 A4 1.83385 0.00000 -0.00004 0.00000 -0.00004 1.83381 A5 1.83385 0.00000 -0.00004 0.00000 -0.00004 1.83381 A6 1.91269 0.00000 0.00014 -0.00003 0.00010 1.91279 A7 1.91517 0.00003 0.00010 0.00005 0.00015 1.91532 A8 1.91880 -0.00001 -0.00003 -0.00005 -0.00009 1.91871 A9 1.91880 -0.00001 -0.00003 -0.00005 -0.00009 1.91871 A10 1.91880 -0.00001 -0.00003 -0.00005 -0.00009 1.91871 A11 1.91880 -0.00001 -0.00003 -0.00005 -0.00009 1.91871 A12 1.87312 0.00001 0.00004 0.00015 0.00019 1.87331 A13 1.94509 -0.00002 -0.00018 -0.00001 -0.00019 1.94490 A14 1.96475 0.00001 0.00006 0.00002 0.00008 1.96483 A15 1.96475 0.00001 0.00006 0.00002 0.00008 1.96483 A16 1.83385 0.00000 -0.00004 0.00000 -0.00004 1.83381 A17 1.83385 0.00000 -0.00004 0.00000 -0.00004 1.83381 A18 1.91269 0.00000 0.00014 -0.00003 0.00010 1.91279 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.02920 0.00000 0.00000 -0.00006 -0.00006 -1.02927 D3 1.02920 0.00000 0.00000 0.00006 0.00006 1.02927 D4 1.08622 0.00001 0.00014 -0.00001 0.00013 1.08635 D5 -3.08458 0.00000 0.00014 -0.00007 0.00007 -3.08451 D6 -1.02617 0.00001 0.00014 0.00005 0.00019 -1.02598 D7 -1.08622 -0.00001 -0.00014 0.00001 -0.00013 -1.08635 D8 1.02617 -0.00001 -0.00014 -0.00005 -0.00019 1.02598 D9 3.08458 0.00000 -0.00014 0.00007 -0.00007 3.08451 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.08622 -0.00001 -0.00014 0.00001 -0.00013 -1.08635 D12 1.08622 0.00001 0.00014 -0.00001 0.00013 1.08635 D13 1.02920 0.00000 0.00000 0.00006 0.00006 1.02927 D14 3.08458 0.00000 -0.00014 0.00007 -0.00007 3.08451 D15 -1.02617 0.00001 0.00014 0.00005 0.00019 -1.02598 D16 -1.02920 0.00000 0.00000 -0.00006 -0.00006 -1.02927 D17 1.02617 -0.00001 -0.00014 -0.00005 -0.00019 1.02598 D18 -3.08458 0.00000 0.00014 -0.00007 0.00007 -3.08451 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-2.485211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5217 -DE/DX = 0.0 ! ! R2 R(1,9) 1.9808 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5217 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9808 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0872 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,9) 111.4455 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.5719 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.5719 -DE/DX = 0.0 ! ! A4 A(9,1,10) 105.072 -DE/DX = 0.0 ! ! A5 A(9,1,11) 105.072 -DE/DX = 0.0 ! ! A6 A(10,1,11) 109.5888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.731 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.939 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.939 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.939 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.939 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.3217 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4455 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.5719 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.5719 -DE/DX = 0.0 ! ! A16 A(4,3,5) 105.072 -DE/DX = 0.0 ! ! A17 A(4,3,6) 105.072 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.5888 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.969 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 58.969 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 62.2356 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) -176.7334 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) -58.7954 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -62.2356 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) 58.7954 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) 176.7334 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.2356 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 62.2356 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.969 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 176.7334 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -58.7954 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -58.969 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 58.7954 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) -176.7334 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007308 0.000000 0.010710 2 6 0 0.010758 0.000000 1.532393 3 6 0 1.444264 0.000000 2.042873 4 35 0 1.508015 0.000000 4.022666 5 1 0 1.994262 -0.888308 1.742318 6 1 0 1.994262 0.888308 1.742318 7 1 0 -0.517137 0.878893 1.905671 8 1 0 -0.517137 -0.878893 1.905671 9 35 0 -1.838008 0.000000 -0.709325 10 1 0 0.474007 -0.888308 -0.407648 11 1 0 0.474007 0.888308 -0.407648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521687 0.000000 3 C 2.488882 1.521687 0.000000 4 Br 4.283446 2.905725 1.980818 0.000000 5 H 2.781284 2.183449 1.087162 2.495097 0.000000 6 H 2.781284 2.183449 1.087162 2.495097 1.776615 7 H 2.153688 1.091083 2.153688 3.058653 3.075192 8 H 2.153688 1.091083 2.153688 3.058653 2.516723 9 Br 1.980818 2.905725 4.283446 5.795481 4.635293 10 H 1.087162 2.183449 2.781284 4.635293 2.633159 11 H 1.087162 2.183449 2.781284 4.635293 3.176459 6 7 8 9 10 6 H 0.000000 7 H 2.516723 0.000000 8 H 3.075192 1.757786 0.000000 9 Br 4.635293 3.058653 3.058653 0.000000 10 H 3.176459 3.075192 2.516723 2.495097 0.000000 11 H 2.633159 2.516723 3.075192 2.495097 1.776615 11 11 H 0.000000 Stoichiometry C3H6Br2 Framework group C2V[C2(C),SGV(C2Br2),SGV'(H2),X(H4)] Deg. of freedom 9 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 1.244441 -0.874225 2 6 0 0.000000 0.000000 0.001502 3 6 0 0.000000 -1.244441 -0.874225 4 35 0 0.000000 -2.897741 0.216756 5 1 0 -0.888308 -1.316580 -1.496822 6 1 0 0.888308 -1.316580 -1.496822 7 1 0 0.878893 0.000000 0.648038 8 1 0 -0.878893 0.000000 0.648038 9 35 0 0.000000 2.897741 0.216756 10 1 0 -0.888308 1.316580 -1.496822 11 1 0 0.888308 1.316580 -1.496822 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6308413 0.3677538 0.3597599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.81494-482.81494 -62.46933 -62.46933 -56.28918 Alpha occ. eigenvalues -- -56.28918 -56.28520 -56.28520 -56.28517 -56.28517 Alpha occ. eigenvalues -- -10.24440 -10.24438 -10.20421 -8.68797 -8.68797 Alpha occ. eigenvalues -- -6.51914 -6.51914 -6.50640 -6.50640 -6.50629 Alpha occ. eigenvalues -- -6.50629 -2.62936 -2.62936 -2.62574 -2.62573 Alpha occ. eigenvalues -- -2.62562 -2.62562 -2.61552 -2.61552 -2.61551 Alpha occ. eigenvalues -- -2.61551 -0.85491 -0.81193 -0.75404 -0.66979 Alpha occ. eigenvalues -- -0.62384 -0.51646 -0.45556 -0.45304 -0.44486 Alpha occ. eigenvalues -- -0.38289 -0.38073 -0.36853 -0.29638 -0.29098 Alpha occ. eigenvalues -- -0.28758 -0.28460 Alpha virt. eigenvalues -- -0.05294 -0.00424 -0.00283 0.00945 0.02033 Alpha virt. eigenvalues -- 0.02069 0.04307 0.05510 0.05916 0.05980 Alpha virt. eigenvalues -- 0.06027 0.07129 0.07556 0.08301 0.08546 Alpha virt. eigenvalues -- 0.09641 0.10217 0.12191 0.13461 0.14376 Alpha virt. eigenvalues -- 0.15557 0.15634 0.16100 0.18437 0.18929 Alpha virt. eigenvalues -- 0.20612 0.22715 0.23771 0.26756 0.28380 Alpha virt. eigenvalues -- 0.31649 0.32360 0.32633 0.33161 0.33686 Alpha virt. eigenvalues -- 0.34802 0.35695 0.36822 0.38676 0.39348 Alpha virt. eigenvalues -- 0.39400 0.41240 0.41710 0.42289 0.43454 Alpha virt. eigenvalues -- 0.47286 0.49750 0.49763 0.50564 0.51109 Alpha virt. eigenvalues -- 0.52574 0.55143 0.56893 0.60340 0.60737 Alpha virt. eigenvalues -- 0.63905 0.65598 0.68431 0.69169 0.69925 Alpha virt. eigenvalues -- 0.72755 0.74995 0.79073 0.79961 0.84887 Alpha virt. eigenvalues -- 0.85238 0.85835 0.88910 0.94016 1.00839 Alpha virt. eigenvalues -- 1.03956 1.04201 1.06606 1.17190 1.17913 Alpha virt. eigenvalues -- 1.20350 1.23012 1.26115 1.29853 1.32558 Alpha virt. eigenvalues -- 1.42512 1.59780 1.61764 1.67479 1.75062 Alpha virt. eigenvalues -- 1.76822 1.77897 1.78285 1.82874 1.83939 Alpha virt. eigenvalues -- 1.84364 1.84741 1.90047 1.90406 1.92633 Alpha virt. eigenvalues -- 1.94277 1.96643 1.97819 2.00166 2.01137 Alpha virt. eigenvalues -- 2.02798 2.08933 2.09675 2.15863 2.17565 Alpha virt. eigenvalues -- 2.18190 2.19177 2.19642 2.24654 2.30193 Alpha virt. eigenvalues -- 2.30951 2.35010 2.37293 2.42683 2.44582 Alpha virt. eigenvalues -- 2.60012 2.65229 2.67288 2.77779 2.83235 Alpha virt. eigenvalues -- 2.88379 2.91457 2.99642 3.08132 3.13186 Alpha virt. eigenvalues -- 3.18292 3.21670 3.31073 3.35039 3.39925 Alpha virt. eigenvalues -- 3.42577 3.43655 3.45980 3.46357 3.50631 Alpha virt. eigenvalues -- 3.54555 3.58712 3.60049 3.72709 3.95659 Alpha virt. eigenvalues -- 4.13397 4.18727 4.22605 4.38021 4.41048 Alpha virt. eigenvalues -- 6.19140 6.20261 6.20854 6.22004 6.25836 Alpha virt. eigenvalues -- 6.26821 6.28283 6.30947 6.34063 6.35281 Alpha virt. eigenvalues -- 6.77949 6.79724 7.55740 7.56265 7.56849 Alpha virt. eigenvalues -- 7.59912 7.71747 7.72427 23.79184 23.90612 Alpha virt. eigenvalues -- 23.92067 47.99757 48.00806 289.76699 289.77082 Alpha virt. eigenvalues -- 289.77757 289.80690 289.96247 289.972001020.80751 Alpha virt. eigenvalues -- 1020.82063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.199798 0.058826 0.057034 -0.001781 -0.010187 -0.010187 2 C 0.058826 5.421707 0.058826 -0.041258 -0.039823 -0.039823 3 C 0.057034 0.058826 5.199798 0.258661 0.421887 0.421887 4 Br -0.001781 -0.041258 0.258661 34.919340 -0.039237 -0.039237 5 H -0.010187 -0.039823 0.421887 -0.039237 0.554065 -0.043076 6 H -0.010187 -0.039823 0.421887 -0.039237 -0.043076 0.554065 7 H -0.046326 0.439736 -0.046326 0.000716 0.007090 -0.007932 8 H -0.046326 0.439736 -0.046326 0.000716 -0.007932 0.007090 9 Br 0.258661 -0.041258 -0.001781 -0.002099 0.000289 0.000289 10 H 0.421887 -0.039823 -0.010187 0.000289 0.003426 -0.000384 11 H 0.421887 -0.039823 -0.010187 0.000289 -0.000384 0.003426 7 8 9 10 11 1 C -0.046326 -0.046326 0.258661 0.421887 0.421887 2 C 0.439736 0.439736 -0.041258 -0.039823 -0.039823 3 C -0.046326 -0.046326 -0.001781 -0.010187 -0.010187 4 Br 0.000716 0.000716 -0.002099 0.000289 0.000289 5 H 0.007090 -0.007932 0.000289 0.003426 -0.000384 6 H -0.007932 0.007090 0.000289 -0.000384 0.003426 7 H 0.547512 -0.034772 0.000716 0.007090 -0.007932 8 H -0.034772 0.547512 0.000716 -0.007932 0.007090 9 Br 0.000716 0.000716 34.919340 -0.039237 -0.039237 10 H 0.007090 -0.007932 -0.039237 0.554065 -0.043076 11 H -0.007932 0.007090 -0.039237 -0.043076 0.554065 Mulliken charges: 1 1 C -0.303284 2 C -0.177022 3 C -0.303284 4 Br -0.056398 5 H 0.153882 6 H 0.153882 7 H 0.140429 8 H 0.140429 9 Br -0.056398 10 H 0.153882 11 H 0.153882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004480 2 C 0.103835 3 C 0.004480 4 Br -0.056398 9 Br -0.056398 Electronic spatial extent (au): = 2419.9111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9178 Tot= 1.9178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5794 YY= -68.2472 ZZ= -54.7208 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2698 YY= -8.3981 ZZ= 5.1283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.1148 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4159 XZZ= 0.0000 YZZ= 0.0000 YYZ= 10.2285 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.8449 YYYY= -2113.3292 ZZZZ= -166.6458 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -372.9979 XXZZ= -38.5981 YYZZ= -364.5258 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.919638701940D+02 E-N=-1.356366650278D+04 KE= 5.260069651475D+03 Symmetry A1 KE= 2.267373931120D+03 Symmetry A2 KE= 3.785123326061D+02 Symmetry B1 KE= 3.803635552638D+02 Symmetry B2 KE= 2.233819832486D+03 B after Tr= -0.013928 0.000000 0.009848 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 C,2,B2,1,A1 Br,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 Br,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.52168689 B2=1.52168689 B3=1.98081819 B4=1.08716204 B5=1.08716204 B6=1.09108291 B7=1.09108291 B8=1.98081819 B9=1.08716204 B10=1.08716204 A1=109.73102378 A2=111.44545018 A3=112.57187332 A4=112.57187332 A5=109.93896805 A6=109.93896805 A7=111.44545018 A8=112.57187332 A9=112.57187332 D1=180. D2=-62.23560682 D3=62.23560682 D4=121.03099096 D5=-121.03099096 D6=180. D7=62.23560682 D8=-62.23560682 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C3H6Br2\CESCHWARZ\27-Au g-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C3H6Br2\\ 0,1\C,0.0073077523,-0.0000000039,0.0107101537\C,0.0107577334,-0.000000 0088,1.5323931341\C,1.444264212,0.0000000082,2.0428734676\Br,1.5080149 379,0.0000000025,4.0226655171\H,1.9942619372,-0.8883075295,1.742318126 3\H,1.9942619141,0.8883075621,1.7423181321\H,-0.5171367881,0.878893033 ,1.9056709248\H,-0.5171367652,-0.8788930668,1.905670919\Br,-1.83800785 05,-0.0000000256,-0.7093252902\H,0.4740066256,-0.8883075422,-0.4076475 537\H,0.4740066025,0.8883075493,-0.4076475478\\Version=EM64L-G09RevD.0 1\State=1-A1\HF=-5266.2624504\RMSD=6.824e-09\RMSF=2.354e-05\Dipole=0.6 160768,0.,-0.4356321\Quadrupole=0.4605944,2.4309887,-2.8915831,0.,-4.7 406949,0.\PG=C02V [C2(C1),SGV(C2Br2),SGV'(H2),X(H4)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 4 minutes 15.6 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 14:10:25 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=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-13362/402259/Gau-17326.chk" ------- C3H6Br2 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0073077519,-0.0000000052,0.0107101537 C,0,0.0107577329,-0.0000000101,1.5323931341 C,0,1.4442642115,0.0000000069,2.0428734676 Br,0,1.5080149375,0.0000000012,4.0226655171 H,0,1.9942619368,-0.8883075307,1.7423181263 H,0,1.9942619136,0.8883075608,1.7423181321 H,0,-0.5171367885,0.8788930317,1.9056709248 H,0,-0.5171367656,-0.8788930681,1.905670919 Br,0,-1.8380078509,-0.0000000268,-0.7093252902 H,0,0.4740066251,-0.8883075435,-0.4076475537 H,0,0.474006602,0.8883075481,-0.4076475478 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5217 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.9808 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5217 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.9808 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0872 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 111.4455 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 112.5719 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 112.5719 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 105.072 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 105.072 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 109.5888 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.731 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.939 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.939 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.939 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.939 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 107.3217 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4455 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 112.5719 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 112.5719 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 105.072 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 105.072 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.5888 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -58.969 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 58.969 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 62.2356 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,7) -176.7334 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) -58.7954 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -62.2356 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,7) 58.7954 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,8) 176.7334 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -62.2356 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 62.2356 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 58.969 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 176.7334 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -58.7954 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -58.969 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) 58.7954 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) -176.7334 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 0.007308 0.000000 0.010710 2 6 0 0.010758 0.000000 1.532393 3 6 0 1.444264 0.000000 2.042873 4 35 0 1.508015 0.000000 4.022666 5 1 0 1.994262 -0.888308 1.742318 6 1 0 1.994262 0.888308 1.742318 7 1 0 -0.517137 0.878893 1.905671 8 1 0 -0.517137 -0.878893 1.905671 9 35 0 -1.838008 0.000000 -0.709325 10 1 0 0.474007 -0.888308 -0.407648 11 1 0 0.474007 0.888308 -0.407648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521687 0.000000 3 C 2.488882 1.521687 0.000000 4 Br 4.283446 2.905725 1.980818 0.000000 5 H 2.781284 2.183449 1.087162 2.495097 0.000000 6 H 2.781284 2.183449 1.087162 2.495097 1.776615 7 H 2.153688 1.091083 2.153688 3.058653 3.075192 8 H 2.153688 1.091083 2.153688 3.058653 2.516723 9 Br 1.980818 2.905725 4.283446 5.795481 4.635293 10 H 1.087162 2.183449 2.781284 4.635293 2.633159 11 H 1.087162 2.183449 2.781284 4.635293 3.176459 6 7 8 9 10 6 H 0.000000 7 H 2.516723 0.000000 8 H 3.075192 1.757786 0.000000 9 Br 4.635293 3.058653 3.058653 0.000000 10 H 3.176459 3.075192 2.516723 2.495097 0.000000 11 H 2.633159 2.516723 3.075192 2.495097 1.776615 11 11 H 0.000000 Stoichiometry C3H6Br2 Framework group C2V[C2(C),SGV(C2Br2),SGV'(H2),X(H4)] Deg. of freedom 9 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 1.244441 -0.874225 2 6 0 0.000000 0.000000 0.001502 3 6 0 0.000000 -1.244441 -0.874225 4 35 0 0.000000 -2.897741 0.216756 5 1 0 -0.888308 -1.316580 -1.496822 6 1 0 0.888308 -1.316580 -1.496822 7 1 0 0.878893 0.000000 0.648038 8 1 0 -0.878893 0.000000 0.648038 9 35 0 0.000000 2.897741 0.216756 10 1 0 -0.888308 1.316580 -1.496822 11 1 0 0.888308 1.316580 -1.496822 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6308413 0.3677538 0.3597599 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 41 symmetry adapted cartesian basis functions of B1 symmetry. There are 75 symmetry adapted cartesian basis functions of B2 symmetry. There are 80 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 41 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 223 basis functions, 374 primitive gaussians, 237 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 491.9638701940 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 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= 223 RedAO= T EigKep= 7.15D-05 NBF= 80 33 41 69 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 80 33 41 69 Initial guess from the checkpoint file: "/scratch/webmo-13362/402259/Gau-17326.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) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) 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) = -5266.26245043 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0012 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 223 NBasis= 223 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 223 NOA= 47 NOB= 47 NVA= 176 NVB= 176 **** Warning!!: The largest alpha MO coefficient is 0.63093560D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.60D-14 5.56D-09 XBig12= 8.94D+01 6.10D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.60D-14 5.56D-09 XBig12= 1.31D+01 8.38D-01. 18 vectors produced by pass 2 Test12= 4.60D-14 5.56D-09 XBig12= 4.47D-01 1.43D-01. 18 vectors produced by pass 3 Test12= 4.60D-14 5.56D-09 XBig12= 2.14D-02 2.07D-02. 18 vectors produced by pass 4 Test12= 4.60D-14 5.56D-09 XBig12= 3.55D-04 3.82D-03. 18 vectors produced by pass 5 Test12= 4.60D-14 5.56D-09 XBig12= 1.68D-06 2.73D-04. 13 vectors produced by pass 6 Test12= 4.60D-14 5.56D-09 XBig12= 4.20D-09 1.17D-05. 3 vectors produced by pass 7 Test12= 4.60D-14 5.56D-09 XBig12= 6.17D-12 5.06D-07. 2 vectors produced by pass 8 Test12= 4.60D-14 5.56D-09 XBig12= 3.12D-14 5.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 126 with 18 vectors. Isotropic polarizability for W= 0.000000 82.02 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) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.81494-482.81494 -62.46933 -62.46933 -56.28918 Alpha occ. eigenvalues -- -56.28918 -56.28520 -56.28520 -56.28517 -56.28517 Alpha occ. eigenvalues -- -10.24440 -10.24438 -10.20421 -8.68797 -8.68797 Alpha occ. eigenvalues -- -6.51914 -6.51914 -6.50640 -6.50640 -6.50629 Alpha occ. eigenvalues -- -6.50629 -2.62936 -2.62936 -2.62574 -2.62573 Alpha occ. eigenvalues -- -2.62562 -2.62562 -2.61552 -2.61552 -2.61551 Alpha occ. eigenvalues -- -2.61551 -0.85491 -0.81193 -0.75404 -0.66979 Alpha occ. eigenvalues -- -0.62384 -0.51646 -0.45556 -0.45304 -0.44486 Alpha occ. eigenvalues -- -0.38289 -0.38073 -0.36853 -0.29638 -0.29098 Alpha occ. eigenvalues -- -0.28758 -0.28460 Alpha virt. eigenvalues -- -0.05294 -0.00424 -0.00283 0.00945 0.02033 Alpha virt. eigenvalues -- 0.02069 0.04307 0.05510 0.05916 0.05980 Alpha virt. eigenvalues -- 0.06027 0.07129 0.07556 0.08301 0.08546 Alpha virt. eigenvalues -- 0.09641 0.10217 0.12191 0.13461 0.14376 Alpha virt. eigenvalues -- 0.15557 0.15634 0.16100 0.18437 0.18929 Alpha virt. eigenvalues -- 0.20612 0.22715 0.23771 0.26756 0.28380 Alpha virt. eigenvalues -- 0.31649 0.32360 0.32633 0.33161 0.33686 Alpha virt. eigenvalues -- 0.34802 0.35695 0.36822 0.38676 0.39348 Alpha virt. eigenvalues -- 0.39400 0.41240 0.41710 0.42289 0.43454 Alpha virt. eigenvalues -- 0.47286 0.49750 0.49763 0.50564 0.51109 Alpha virt. eigenvalues -- 0.52574 0.55143 0.56893 0.60340 0.60737 Alpha virt. eigenvalues -- 0.63905 0.65598 0.68431 0.69169 0.69925 Alpha virt. eigenvalues -- 0.72755 0.74995 0.79073 0.79961 0.84887 Alpha virt. eigenvalues -- 0.85238 0.85835 0.88910 0.94016 1.00839 Alpha virt. eigenvalues -- 1.03956 1.04201 1.06606 1.17190 1.17913 Alpha virt. eigenvalues -- 1.20350 1.23012 1.26115 1.29853 1.32558 Alpha virt. eigenvalues -- 1.42512 1.59780 1.61764 1.67479 1.75062 Alpha virt. eigenvalues -- 1.76822 1.77897 1.78285 1.82874 1.83939 Alpha virt. eigenvalues -- 1.84364 1.84741 1.90047 1.90406 1.92633 Alpha virt. eigenvalues -- 1.94277 1.96643 1.97819 2.00166 2.01137 Alpha virt. eigenvalues -- 2.02799 2.08933 2.09675 2.15863 2.17565 Alpha virt. eigenvalues -- 2.18190 2.19177 2.19642 2.24654 2.30193 Alpha virt. eigenvalues -- 2.30951 2.35010 2.37293 2.42683 2.44582 Alpha virt. eigenvalues -- 2.60012 2.65229 2.67288 2.77779 2.83235 Alpha virt. eigenvalues -- 2.88379 2.91457 2.99642 3.08132 3.13186 Alpha virt. eigenvalues -- 3.18292 3.21670 3.31073 3.35039 3.39925 Alpha virt. eigenvalues -- 3.42577 3.43655 3.45980 3.46357 3.50631 Alpha virt. eigenvalues -- 3.54555 3.58712 3.60049 3.72709 3.95659 Alpha virt. eigenvalues -- 4.13397 4.18727 4.22605 4.38021 4.41048 Alpha virt. eigenvalues -- 6.19140 6.20261 6.20854 6.22004 6.25836 Alpha virt. eigenvalues -- 6.26821 6.28283 6.30947 6.34063 6.35281 Alpha virt. eigenvalues -- 6.77949 6.79724 7.55740 7.56265 7.56849 Alpha virt. eigenvalues -- 7.59912 7.71747 7.72427 23.79184 23.90612 Alpha virt. eigenvalues -- 23.92067 47.99757 48.00806 289.76699 289.77082 Alpha virt. eigenvalues -- 289.77757 289.80690 289.96247 289.972001020.80751 Alpha virt. eigenvalues -- 1020.82063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.199797 0.058826 0.057034 -0.001781 -0.010187 -0.010187 2 C 0.058826 5.421707 0.058826 -0.041258 -0.039823 -0.039823 3 C 0.057034 0.058826 5.199797 0.258661 0.421887 0.421887 4 Br -0.001781 -0.041258 0.258661 34.919340 -0.039237 -0.039237 5 H -0.010187 -0.039823 0.421887 -0.039237 0.554065 -0.043076 6 H -0.010187 -0.039823 0.421887 -0.039237 -0.043076 0.554065 7 H -0.046326 0.439736 -0.046326 0.000716 0.007090 -0.007932 8 H -0.046326 0.439736 -0.046326 0.000716 -0.007932 0.007090 9 Br 0.258661 -0.041258 -0.001781 -0.002099 0.000289 0.000289 10 H 0.421887 -0.039823 -0.010187 0.000289 0.003426 -0.000384 11 H 0.421887 -0.039823 -0.010187 0.000289 -0.000384 0.003426 7 8 9 10 11 1 C -0.046326 -0.046326 0.258661 0.421887 0.421887 2 C 0.439736 0.439736 -0.041258 -0.039823 -0.039823 3 C -0.046326 -0.046326 -0.001781 -0.010187 -0.010187 4 Br 0.000716 0.000716 -0.002099 0.000289 0.000289 5 H 0.007090 -0.007932 0.000289 0.003426 -0.000384 6 H -0.007932 0.007090 0.000289 -0.000384 0.003426 7 H 0.547512 -0.034772 0.000716 0.007090 -0.007932 8 H -0.034772 0.547512 0.000716 -0.007932 0.007090 9 Br 0.000716 0.000716 34.919340 -0.039237 -0.039237 10 H 0.007090 -0.007932 -0.039237 0.554065 -0.043076 11 H -0.007932 0.007090 -0.039237 -0.043076 0.554065 Mulliken charges: 1 1 C -0.303284 2 C -0.177023 3 C -0.303284 4 Br -0.056398 5 H 0.153882 6 H 0.153882 7 H 0.140429 8 H 0.140429 9 Br -0.056398 10 H 0.153882 11 H 0.153882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004480 2 C 0.103835 3 C 0.004480 4 Br -0.056398 9 Br -0.056398 APT charges: 1 1 C 0.344714 2 C -0.036917 3 C 0.344714 4 Br -0.286455 5 H -0.024656 6 H -0.024656 7 H 0.009512 8 H 0.009512 9 Br -0.286455 10 H -0.024656 11 H -0.024656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.295402 2 C -0.017893 3 C 0.295402 4 Br -0.286455 9 Br -0.286455 Electronic spatial extent (au): = 2419.9111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9178 Tot= 1.9178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5794 YY= -68.2472 ZZ= -54.7208 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2698 YY= -8.3981 ZZ= 5.1283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.1148 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4159 XZZ= 0.0000 YZZ= 0.0000 YYZ= 10.2285 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.8449 YYYY= -2113.3296 ZZZZ= -166.6458 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -372.9979 XXZZ= -38.5981 YYZZ= -364.5258 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.919638701940D+02 E-N=-1.356366649180D+04 KE= 5.260069646936D+03 Symmetry A1 KE= 2.267373929764D+03 Symmetry A2 KE= 3.785123317515D+02 Symmetry B1 KE= 3.803635546235D+02 Symmetry B2 KE= 2.233819830796D+03 Exact polarizability: 63.053 0.000 112.565 0.000 0.000 70.454 Approx polarizability: 98.761 0.000 144.501 0.000 0.000 112.026 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 --- -16.0894 -7.8447 -4.7146 -0.0152 -0.0123 0.0017 Low frequencies --- 93.4355 93.7241 107.8448 Diagonal vibrational polarizability: 1.9800800 6.9196585 5.8233827 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 B1 A1 A2 Frequencies -- 93.3228 93.7241 107.8295 Red. masses -- 2.4994 11.4257 2.3393 Frc consts -- 0.0128 0.0591 0.0160 IR Inten -- 0.5324 1.2640 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.05 -0.28 0.24 0.00 0.00 2 6 0.34 0.00 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 3 6 0.04 0.00 0.00 0.00 -0.05 -0.28 -0.24 0.00 0.00 4 35 -0.04 0.00 0.00 0.00 0.20 0.08 0.02 0.00 0.00 5 1 -0.07 0.13 0.15 0.00 -0.15 -0.26 -0.40 0.02 0.22 6 1 -0.07 -0.13 -0.15 0.00 -0.15 -0.26 -0.40 -0.02 -0.22 7 1 0.53 0.00 -0.27 -0.01 0.00 -0.36 0.00 -0.16 0.00 8 1 0.53 0.00 0.27 0.01 0.00 -0.36 0.00 0.16 0.00 9 35 -0.04 0.00 0.00 0.00 -0.20 0.08 -0.02 0.00 0.00 10 1 -0.07 -0.13 0.15 0.00 0.15 -0.26 0.40 0.02 -0.22 11 1 -0.07 0.13 -0.15 0.00 0.15 -0.26 0.40 -0.02 0.22 4 5 6 A1 B2 B2 Frequencies -- 217.4672 316.7263 571.2568 Red. masses -- 7.7217 4.3764 6.2532 Frc consts -- 0.2152 0.2587 1.2023 IR Inten -- 2.0205 9.3288 39.5485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.20 0.00 0.18 -0.21 0.00 0.29 0.34 2 6 0.00 0.00 0.35 0.00 0.31 0.00 0.00 0.07 0.00 3 6 0.00 0.16 0.20 0.00 0.18 0.21 0.00 0.29 -0.34 4 35 0.00 0.14 -0.07 0.00 -0.06 0.00 0.00 -0.05 0.05 5 1 0.01 0.29 0.18 0.01 0.16 0.21 -0.03 0.23 -0.28 6 1 -0.01 0.29 0.18 -0.01 0.16 0.21 0.03 0.23 -0.28 7 1 0.01 0.00 0.33 0.00 0.48 0.00 0.00 -0.17 0.00 8 1 -0.01 0.00 0.33 0.00 0.48 0.00 0.00 -0.17 0.00 9 35 0.00 -0.14 -0.07 0.00 -0.06 0.00 0.00 -0.05 -0.05 10 1 0.01 -0.29 0.18 -0.01 0.16 -0.21 0.03 0.23 0.28 11 1 -0.01 -0.29 0.18 0.01 0.16 -0.21 -0.03 0.23 0.28 7 8 9 A1 B1 A2 Frequencies -- 692.1654 749.5658 811.1736 Red. masses -- 4.5839 1.0754 1.2277 Frc consts -- 1.2939 0.3560 0.4760 IR Inten -- 3.6126 4.2885 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.33 0.20 0.04 0.00 0.00 -0.10 0.00 0.00 2 6 0.00 0.00 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.33 0.20 0.04 0.00 0.00 0.10 0.00 0.00 4 35 0.00 0.03 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.03 -0.38 0.16 -0.17 0.08 0.29 -0.19 0.02 0.41 6 1 -0.03 -0.38 0.16 -0.17 -0.08 -0.29 -0.19 -0.02 -0.41 7 1 -0.03 0.00 -0.04 -0.27 0.00 0.43 0.00 0.28 0.00 8 1 0.03 0.00 -0.04 -0.27 0.00 -0.43 0.00 -0.28 0.00 9 35 0.00 -0.03 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.03 0.38 0.16 -0.17 -0.08 0.29 0.19 0.02 -0.41 11 1 -0.03 0.38 0.16 -0.17 0.08 -0.29 0.19 -0.02 0.41 10 11 12 B1 B2 A1 Frequencies -- 1000.5688 1026.2096 1034.1671 Red. masses -- 1.2852 3.2359 5.2824 Frc consts -- 0.7581 2.0078 3.3286 IR Inten -- 2.9068 7.0844 0.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 -0.16 0.14 0.00 0.22 -0.23 2 6 -0.10 0.00 0.00 0.00 0.34 0.00 0.00 0.00 0.44 3 6 0.09 0.00 0.00 0.00 -0.16 -0.14 0.00 -0.22 -0.23 4 35 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.07 -0.35 0.28 0.01 -0.29 -0.15 -0.01 -0.05 -0.25 6 1 -0.07 0.35 -0.28 -0.01 -0.29 -0.15 0.01 -0.05 -0.25 7 1 0.11 0.00 -0.27 0.00 0.44 0.00 0.02 0.00 0.42 8 1 0.11 0.00 0.27 0.00 0.44 0.00 -0.02 0.00 0.42 9 35 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 0.35 0.28 -0.01 -0.29 0.15 -0.01 0.05 -0.25 11 1 -0.07 -0.35 -0.28 0.01 -0.29 0.15 0.01 0.05 -0.25 13 14 15 A2 B2 A1 Frequencies -- 1099.0360 1214.2611 1269.7118 Red. masses -- 1.0184 1.1407 1.2031 Frc consts -- 0.7247 0.9909 1.1428 IR Inten -- 0.0000 27.9595 26.1102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.07 -0.01 0.00 0.08 0.03 2 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 -0.05 3 6 0.02 0.00 0.00 0.00 0.07 0.01 0.00 -0.08 0.03 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.45 0.09 -0.02 -0.43 0.11 0.04 0.48 -0.12 6 1 0.01 0.45 -0.09 0.02 -0.43 0.11 -0.04 0.48 -0.12 7 1 0.00 -0.28 0.00 0.00 -0.32 0.00 -0.02 0.00 -0.03 8 1 0.00 0.28 0.00 0.00 -0.32 0.00 0.02 0.00 -0.03 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.45 -0.09 0.02 -0.43 -0.11 0.04 -0.48 -0.12 11 1 -0.01 0.45 0.09 -0.02 -0.43 -0.11 -0.04 -0.48 -0.12 16 17 18 B1 A2 B2 Frequencies -- 1270.6386 1323.3003 1357.9000 Red. masses -- 1.3208 1.0884 1.3555 Frc consts -- 1.2564 1.1230 1.4726 IR Inten -- 1.6821 0.0000 31.2766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.05 0.03 2 6 0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 3 6 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.05 -0.03 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.05 -0.43 -0.10 0.03 -0.22 -0.10 -0.05 -0.20 0.09 6 1 0.05 0.43 0.10 0.03 0.22 0.10 0.05 -0.20 0.09 7 1 -0.07 0.00 0.29 0.00 0.61 0.00 0.00 0.62 0.00 8 1 -0.07 0.00 -0.29 0.00 -0.61 0.00 0.00 0.62 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.43 -0.10 -0.03 -0.22 0.10 0.05 -0.20 -0.09 11 1 0.05 -0.43 0.10 -0.03 0.22 -0.10 -0.05 -0.20 -0.09 19 20 21 B2 A1 A1 Frequencies -- 1483.3138 1489.4087 1504.4874 Red. masses -- 1.1077 1.0846 1.0956 Frc consts -- 1.4359 1.4176 1.4611 IR Inten -- 0.3501 1.0491 7.6100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.06 0.00 -0.03 0.05 0.00 0.00 0.03 2 6 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 0.00 0.08 3 6 0.00 -0.03 -0.06 0.00 0.03 0.05 0.00 0.00 0.03 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 0.10 0.38 0.27 -0.10 -0.34 0.13 -0.04 -0.16 6 1 0.30 0.10 0.38 -0.27 -0.10 -0.34 -0.13 -0.04 -0.16 7 1 0.00 -0.06 0.00 -0.19 0.00 0.24 0.40 0.00 -0.49 8 1 0.00 -0.06 0.00 0.19 0.00 0.24 -0.40 0.00 -0.49 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 0.10 -0.38 0.27 0.10 -0.34 0.13 0.04 -0.16 11 1 -0.30 0.10 -0.38 -0.27 0.10 -0.34 -0.13 0.04 -0.16 22 23 24 A1 B2 A1 Frequencies -- 3058.2574 3087.1302 3093.3125 Red. masses -- 1.0589 1.0559 1.0562 Frc consts -- 5.8352 5.9292 5.9546 IR Inten -- 0.5794 1.2652 20.4234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 -0.05 0.00 0.01 -0.05 2 6 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.01 0.00 0.01 0.05 0.00 -0.01 -0.05 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.08 -0.01 -0.05 -0.42 -0.04 -0.27 0.41 0.04 0.27 6 1 0.08 -0.01 -0.05 0.42 -0.04 -0.27 -0.41 0.04 0.27 7 1 0.57 0.00 0.40 0.00 0.00 0.00 0.11 0.00 0.08 8 1 -0.57 0.00 0.40 0.00 0.00 0.00 -0.11 0.00 0.08 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.01 -0.05 0.42 -0.04 0.27 0.41 -0.04 0.27 11 1 0.08 0.01 -0.05 -0.42 -0.04 0.27 -0.41 -0.04 0.27 25 26 27 B1 A2 B1 Frequencies -- 3096.9816 3146.3285 3155.1131 Red. masses -- 1.1062 1.1120 1.1111 Frc consts -- 6.2512 6.4858 6.5166 IR Inten -- 2.0628 0.0000 6.5320 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 2 6 -0.09 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 3 6 0.02 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.12 -0.01 -0.08 0.41 0.04 0.28 -0.39 -0.04 -0.27 6 1 -0.12 0.01 0.08 0.41 -0.04 -0.28 -0.39 0.04 0.27 7 1 0.54 0.00 0.40 0.00 0.00 0.00 -0.17 0.00 -0.12 8 1 0.54 0.00 -0.40 0.00 0.00 0.00 -0.17 0.00 0.12 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.12 0.01 -0.08 -0.41 0.04 -0.28 -0.39 0.04 -0.27 11 1 -0.12 -0.01 0.08 -0.41 -0.04 0.28 -0.39 -0.04 0.27 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 35 and mass 78.91834 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 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 199.88362 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 142.883690 4907.471594 5016.515482 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.60618 0.01765 0.01727 Rotational constants (GHZ): 12.63084 0.36775 0.35976 Zero-point vibrational energy 223482.5 (Joules/Mol) 53.41360 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.27 134.85 155.14 312.89 455.70 (Kelvin) 821.91 995.87 1078.46 1167.10 1439.59 1476.48 1487.93 1581.27 1747.05 1826.83 1828.16 1903.93 1953.71 2134.16 2142.92 2164.62 4400.14 4441.69 4450.58 4455.86 4526.86 4539.50 Zero-point correction= 0.085120 (Hartree/Particle) Thermal correction to Energy= 0.091765 Thermal correction to Enthalpy= 0.092709 Thermal correction to Gibbs Free Energy= 0.052034 Sum of electronic and zero-point Energies= -5266.177330 Sum of electronic and thermal Energies= -5266.170686 Sum of electronic and thermal Enthalpies= -5266.169742 Sum of electronic and thermal Free Energies= -5266.210416 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.583 20.937 85.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.782 Rotational 0.889 2.981 28.266 Vibrational 55.806 14.976 15.558 Vibration 1 0.602 1.954 3.589 Vibration 2 0.603 1.954 3.581 Vibration 3 0.606 1.943 3.308 Vibration 4 0.646 1.814 1.980 Vibration 5 0.704 1.642 1.327 Vibration 6 0.927 1.093 0.502 Q Log10(Q) Ln(Q) Total Bot 0.116387D-23 -23.934096 -55.110292 Total V=0 0.165310D+16 15.218299 35.041429 Vib (Bot) 0.312137D-37 -37.505655 -86.359961 Vib (Bot) 1 0.220186D+01 0.342790 0.789304 Vib (Bot) 2 0.219228D+01 0.340895 0.784940 Vib (Bot) 3 0.190027D+01 0.278816 0.641996 Vib (Bot) 4 0.910541D+00 -0.040701 -0.093717 Vib (Bot) 5 0.594674D+00 -0.225721 -0.519742 Vib (Bot) 6 0.269081D+00 -0.570117 -1.312743 Vib (V=0) 0.443344D+02 1.646741 3.791760 Vib (V=0) 1 0.275792D+01 0.440582 1.014477 Vib (V=0) 2 0.274857D+01 0.439107 1.011081 Vib (V=0) 3 0.246495D+01 0.391808 0.902172 Vib (V=0) 4 0.153879D+01 0.187179 0.430996 Vib (V=0) 5 0.127694D+01 0.106171 0.244467 Vib (V=0) 6 0.106781D+01 0.028493 0.065607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111076D+09 8.045621 18.525727 Rotational 0.335689D+06 5.525938 12.723942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014811 0.000000000 -0.000044508 2 6 -0.000085542 0.000000000 0.000060487 3 6 0.000046899 0.000000000 0.000000872 4 35 -0.000006716 0.000000000 -0.000015263 5 1 -0.000001470 0.000004111 0.000011965 6 1 -0.000001470 -0.000004111 0.000011965 7 1 0.000022439 -0.000010206 -0.000015867 8 1 0.000022439 0.000010206 -0.000015867 9 35 0.000012151 0.000000000 0.000011420 10 1 -0.000011771 0.000004111 -0.000002602 11 1 -0.000011771 -0.000004111 -0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085542 RMS 0.000023549 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038284 RMS 0.000013423 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 --- 0.00196 0.00290 0.03690 0.03828 0.03997 Eigenvalues --- 0.04035 0.05403 0.05449 0.06669 0.10030 Eigenvalues --- 0.11324 0.11747 0.14187 0.14683 0.15433 Eigenvalues --- 0.17238 0.17293 0.18131 0.22345 0.27615 Eigenvalues --- 0.29835 0.33320 0.34100 0.34201 0.34246 Eigenvalues --- 0.34719 0.34887 Angle between quadratic step and forces= 39.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027424 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.02D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87557 0.00004 0.00000 0.00015 0.00015 2.87572 R2 3.74320 -0.00002 0.00000 -0.00004 -0.00004 3.74316 R3 2.05444 -0.00001 0.00000 -0.00003 -0.00003 2.05441 R4 2.05444 -0.00001 0.00000 -0.00003 -0.00003 2.05441 R5 2.87557 0.00004 0.00000 0.00015 0.00015 2.87572 R6 2.06185 -0.00002 0.00000 -0.00009 -0.00009 2.06176 R7 2.06185 -0.00002 0.00000 -0.00009 -0.00009 2.06176 R8 3.74320 -0.00002 0.00000 -0.00004 -0.00004 3.74316 R9 2.05444 -0.00001 0.00000 -0.00003 -0.00003 2.05441 R10 2.05444 -0.00001 0.00000 -0.00003 -0.00003 2.05441 A1 1.94509 -0.00002 0.00000 -0.00020 -0.00020 1.94489 A2 1.96475 0.00001 0.00000 0.00009 0.00009 1.96484 A3 1.96475 0.00001 0.00000 0.00009 0.00009 1.96484 A4 1.83385 0.00000 0.00000 -0.00004 -0.00004 1.83381 A5 1.83385 0.00000 0.00000 -0.00004 -0.00004 1.83381 A6 1.91269 0.00000 0.00000 0.00009 0.00009 1.91277 A7 1.91517 0.00003 0.00000 0.00016 0.00016 1.91533 A8 1.91880 -0.00001 0.00000 -0.00010 -0.00010 1.91870 A9 1.91880 -0.00001 0.00000 -0.00010 -0.00010 1.91870 A10 1.91880 -0.00001 0.00000 -0.00010 -0.00010 1.91870 A11 1.91880 -0.00001 0.00000 -0.00010 -0.00010 1.91870 A12 1.87312 0.00001 0.00000 0.00022 0.00022 1.87334 A13 1.94509 -0.00002 0.00000 -0.00020 -0.00020 1.94489 A14 1.96475 0.00001 0.00000 0.00009 0.00009 1.96484 A15 1.96475 0.00001 0.00000 0.00009 0.00009 1.96484 A16 1.83385 0.00000 0.00000 -0.00004 -0.00004 1.83381 A17 1.83385 0.00000 0.00000 -0.00004 -0.00004 1.83381 A18 1.91269 0.00000 0.00000 0.00009 0.00009 1.91277 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02920 0.00000 0.00000 -0.00008 -0.00008 -1.02928 D3 1.02920 0.00000 0.00000 0.00008 0.00008 1.02928 D4 1.08622 0.00001 0.00000 0.00013 0.00013 1.08634 D5 -3.08458 0.00000 0.00000 0.00005 0.00005 -3.08453 D6 -1.02617 0.00001 0.00000 0.00020 0.00020 -1.02597 D7 -1.08622 -0.00001 0.00000 -0.00013 -0.00013 -1.08634 D8 1.02617 -0.00001 0.00000 -0.00020 -0.00020 1.02597 D9 3.08458 0.00000 0.00000 -0.00005 -0.00005 3.08453 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.08622 -0.00001 0.00000 -0.00013 -0.00013 -1.08634 D12 1.08622 0.00001 0.00000 0.00013 0.00013 1.08634 D13 1.02920 0.00000 0.00000 0.00008 0.00008 1.02928 D14 3.08458 0.00000 0.00000 -0.00005 -0.00005 3.08453 D15 -1.02617 0.00001 0.00000 0.00020 0.00020 -1.02597 D16 -1.02920 0.00000 0.00000 -0.00008 -0.00008 -1.02928 D17 1.02617 -0.00001 0.00000 -0.00020 -0.00020 1.02597 D18 -3.08458 0.00000 0.00000 0.00005 0.00005 -3.08453 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.624749D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5217 -DE/DX = 0.0 ! ! R2 R(1,9) 1.9808 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5217 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9808 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0872 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,9) 111.4455 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.5719 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.5719 -DE/DX = 0.0 ! ! A4 A(9,1,10) 105.072 -DE/DX = 0.0 ! ! A5 A(9,1,11) 105.072 -DE/DX = 0.0 ! ! A6 A(10,1,11) 109.5888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.731 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.939 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.939 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.939 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.939 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.3217 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4455 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.5719 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.5719 -DE/DX = 0.0 ! ! A16 A(4,3,5) 105.072 -DE/DX = 0.0 ! ! A17 A(4,3,6) 105.072 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.5888 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.969 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 58.969 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 62.2356 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) -176.7334 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) -58.7954 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -62.2356 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) 58.7954 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) 176.7334 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.2356 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 62.2356 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.969 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 176.7334 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -58.7954 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -58.969 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 58.7954 -DE/DX = 0.0 ! ! 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0.00042924,0.00137624,-0.00075441,-0.00080782,-0.00612663,-0.01017489, -0.00656616,0.00101573,-0.00534178,-0.01023592,0.00564098,-0.04610788, -0.09334028,0.09681694\\-0.00001481,0.,0.00004451,0.00008554,0.,-0.000 06049,-0.00004690,0.,-0.00000087,0.00000672,0.,0.00001526,0.00000147,- 0.00000411,-0.00001196,0.00000147,0.00000411,-0.00001196,-0.00002244,0 .00001021,0.00001587,-0.00002244,-0.00001021,0.00001587,-0.00001215,0. ,-0.00001142,0.00001177,-0.00000411,0.00000260,0.00001177,0.00000411,0 .00000260\\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 6 minutes 53.2 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 14:17:19 2019.