Entering Gaussian System, Link 0=g03 Input=opt.com Output=opt.log Initial command: /local/g03/l1.exe /data/rkanters/arch/Gau-4194.inp -scrdir=/data/rkanters/arch/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /local/g03/l1.exe PID= 4196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. **************************************************** Gaussian 03: Sun64-SVR4-Unix-G03RevB.05 8-Nov-2003 20-Aug-2004 **************************************************** %chk=opt.chk ---------------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3PW91/6-311++G(df,pd) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1,111=14000/1,3; 2/40=1/2; 3/5=4,6=6,7=1313,11=2,16=1,25=1,30=1,70=2,71=2,74=-6/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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=1,46=1/3; 99//99; ----------------------------------------------- Acetylene HBr B3PW91/6-311++G(df,pd) forcing Cs ----------------------------------------------- Z-Matrix taken from the checkpoint file: opt.chk Charge = 0 Multiplicity = 1 X X,1,rx C,2,rc,1,a90 C,2,rc,1,a90,3,t180,0 H,2,rh1,1,a1,3,t0,0 H,2,rh2,1,a2,3,t180,0 H,2,xh,3,a3,1,t180,0 Br,2,xbr,3,a4,1,t180,0 Variables: rc=0.60002733 rh1=1.66512683 rh2=1.66512683 a1=89.62647358 a2=89.62647358 xh=2.47279549 xbr=3.90373211 a3=90. a4=90. Constants: rx=1. a90=90. t180=180. t0=0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rc 0.6 calculate D2E/DX2 analytically ! ! rh1 1.6651 calculate D2E/DX2 analytically ! ! rh2 1.6651 calculate D2E/DX2 analytically ! ! a1 89.6265 calculate D2E/DX2 analytically ! ! a2 89.6265 calculate D2E/DX2 analytically ! ! xh 2.4728 calculate D2E/DX2 analytically ! ! xbr 3.9037 calculate D2E/DX2 analytically ! ! a3 90.0 calculate D2E/DX2 analytically ! ! a4 90.0 calculate D2E/DX2 analytically ! ! rx 1.0 frozen, calculate D2E/DX2 analytically ! ! a90 90.0 frozen, calculate D2E/DX2 analytically ! ! t180 180.0 frozen, calculate D2E/DX2 analytically ! ! t0 0.0 frozen, 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 0.600027 0.000000 -2.781634 2 6 0 -0.600027 0.000000 -2.781634 3 1 0 1.665091 0.000000 -2.792489 4 1 0 -1.665091 0.000000 -2.792489 5 1 0 0.000000 0.000000 -0.308839 6 35 0 0.000000 0.000000 1.122098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.200055 0.000000 3 H 1.065119 2.265145 0.000000 4 H 2.265145 1.065119 3.330183 0.000000 5 H 2.544553 2.544553 2.990159 2.990159 0.000000 6 Br 3.949577 3.949577 4.254001 4.254001 1.430937 6 6 Br 0.000000 Stoichiometry C2H3Br Framework group C2V[C2(HBr),SGV(C2H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.600027 -2.781634 2 6 0 0.000000 -0.600027 -2.781634 3 1 0 0.000000 1.665091 -2.792489 4 1 0 0.000000 -1.665091 -2.792489 5 1 0 0.000000 0.000000 -0.308839 6 35 0 0.000000 0.000000 1.122098 --------------------------------------------------------------------- Rotational constants (GHZ): 35.5169447 1.6930197 1.6159888 Standard basis: 6-311++G(df,pd) (5D, 7F) There are 61 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 149 basis functions, 241 primitive gaussians, 166 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 105.5723657068 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 61 17 27 44 NBsUse= 149 1.00D-06 NBFU= 61 17 27 44 Initial guess read from the checkpoint file: opt.chk Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) Virtual (A1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (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(RB+HF-PW91) = -2652.06126778 A.U. after 1 cycles Convg = 0.3341D-08 -V/T = 2.0013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 149 NOA= 25 NOB= 25 NVA= 124 NVB= 124 **** Warning!!: The largest alpha MO coefficient is 0.11843122D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=3. FoFDir/FoFCou used for L=0 through L=3. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 15 IRICut= 15 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 15 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 14 vectors were produced by pass 5. 4 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 99 with in-core refinement. Isotropic polarizability for W= 0.000000 38.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) Virtual (A1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.80089 -62.47692 -56.29385 -56.29056 -56.29053 Alpha occ. eigenvalues -- -10.19311 -10.19069 -8.69813 -6.52595 -6.51546 Alpha occ. eigenvalues -- -6.51537 -2.63453 -2.63109 -2.63102 -2.62268 Alpha occ. eigenvalues -- -2.62268 -0.79046 -0.78264 -0.59238 -0.52149 Alpha occ. eigenvalues -- -0.44082 -0.32310 -0.32237 -0.30431 -0.30349 Alpha virt. eigenvalues -- -0.00541 -0.00393 0.00059 0.01336 0.01455 Alpha virt. eigenvalues -- 0.04336 0.05671 0.07172 0.07509 0.07622 Alpha virt. eigenvalues -- 0.08522 0.09901 0.12615 0.12962 0.13475 Alpha virt. eigenvalues -- 0.14168 0.15123 0.18244 0.23792 0.26426 Alpha virt. eigenvalues -- 0.35624 0.41893 0.42297 0.43235 0.43670 Alpha virt. eigenvalues -- 0.47899 0.52281 0.56171 0.56408 0.57670 Alpha virt. eigenvalues -- 0.60252 0.60903 0.61940 0.62040 0.65346 Alpha virt. eigenvalues -- 0.71693 0.72666 0.79808 0.90319 0.95859 Alpha virt. eigenvalues -- 1.01494 1.02577 1.02984 1.13424 1.22563 Alpha virt. eigenvalues -- 1.22661 1.25235 1.41458 1.42025 1.46839 Alpha virt. eigenvalues -- 1.46895 1.49848 1.49861 1.50728 1.50783 Alpha virt. eigenvalues -- 1.51322 1.60612 1.80539 1.81015 1.81479 Alpha virt. eigenvalues -- 1.83215 1.85744 1.91939 1.98870 2.00757 Alpha virt. eigenvalues -- 2.36282 2.39844 2.40044 2.44171 2.46283 Alpha virt. eigenvalues -- 2.50425 2.50547 2.58362 2.62230 2.62506 Alpha virt. eigenvalues -- 2.63749 2.64808 2.75376 2.87548 2.88384 Alpha virt. eigenvalues -- 2.91695 2.91732 2.96821 3.01803 3.02128 Alpha virt. eigenvalues -- 3.03568 3.03618 3.03814 3.36754 3.37340 Alpha virt. eigenvalues -- 3.44147 3.44158 3.48881 3.53294 3.67019 Alpha virt. eigenvalues -- 3.73314 4.14904 4.15179 4.16454 4.17511 Alpha virt. eigenvalues -- 4.18092 4.18320 4.20567 4.20602 4.24348 Alpha virt. eigenvalues -- 4.25246 4.67328 4.95348 4.95401 5.55683 Alpha virt. eigenvalues -- 5.87572 6.39572 6.39605 6.97707 7.53730 Alpha virt. eigenvalues -- 7.54393 7.84357 24.37870 26.54381 48.13756 Alpha virt. eigenvalues -- 289.75985 289.76607 289.986791021.01258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.960825 -0.107357 0.353454 0.014287 0.034977 -0.019166 2 C -0.107357 5.960825 0.014287 0.353454 0.034977 -0.019166 3 H 0.353454 0.014287 0.363346 0.000359 -0.003169 0.003248 4 H 0.014287 0.353454 0.000359 0.363346 -0.003169 0.003248 5 H 0.034977 0.034977 -0.003169 -0.003169 0.670917 0.237345 6 Br -0.019166 -0.019166 0.003248 0.003248 0.237345 34.885524 Mulliken atomic charges: 1 1 C -0.237019 2 C -0.237019 3 H 0.268474 4 H 0.268474 5 H 0.028123 6 Br -0.091033 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031455 2 C 0.031455 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Br -0.062910 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.243457 2 C -0.243457 3 H 0.234208 4 H 0.234208 5 H 0.253042 6 Br -0.234544 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009249 2 C -0.009249 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Br 0.018499 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 647.5947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7514 Tot= 1.7514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6169 YY= -26.5698 ZZ= -30.4481 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4053 YY= 3.6418 ZZ= -0.2365 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 49.6189 XYY= 0.0000 XXY= 0.0000 XXZ= 16.2411 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4086 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.8944 YYYY= -60.6959 ZZZZ= -772.0742 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.7752 XXZZ= -142.2044 YYZZ= -93.7297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.055723657068D+02 E-N=-6.545193233888D+03 KE= 2.648669919506D+03 Symmetry A1 KE= 1.902611967678D+03 Symmetry A2 KE= 4.298230916955D+01 Symmetry B1 KE= 3.354563800678D+02 Symmetry B2 KE= 3.676192625903D+02 Exact polarizability: 28.784 0.000 43.433 0.000 0.000 44.200 Approx polarizability: 35.781 0.000 71.982 0.000 0.000 55.399 Full mass-weighted force constant matrix: Low frequencies --- -7.8756 -6.7415 -0.0148 -0.0097 -0.0091 6.9620 Low frequencies --- 64.6809 64.9959 203.8568 Diagonal vibrational polarizability: 15.1423443 12.0889125 16.2299877 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B2 B1 Frequencies -- 64.6809 64.9485 203.8241 Red. masses -- 8.0904 2.2567 1.0164 Frc consts -- 0.0199 0.0056 0.0249 IR Inten -- 1.4343 1.4384 15.8823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.48 0.00 -0.05 0.23 0.01 0.00 0.00 2 6 0.00 0.00 0.48 0.00 -0.05 -0.23 0.01 0.00 0.00 3 1 0.00 0.00 0.49 0.00 -0.05 0.63 0.03 0.00 0.00 4 1 0.00 0.00 0.49 0.00 -0.05 -0.63 0.03 0.00 0.00 5 1 0.00 0.00 -0.16 0.00 -0.31 0.00 -1.00 0.00 0.00 6 35 0.00 0.00 -0.16 0.00 0.02 0.00 0.01 0.00 0.00 4 5 6 B2 A2 B2 Frequencies -- 287.7961 659.5627 675.8325 Red. masses -- 1.0595 1.5741 1.5230 Frc consts -- 0.0517 0.4035 0.4099 IR Inten -- 8.1313 0.0000 0.3083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.16 0.00 0.00 0.00 0.00 -0.15 2 6 0.00 -0.02 -0.04 -0.16 0.00 0.00 0.00 0.00 0.15 3 1 0.00 -0.02 0.04 -0.69 0.00 0.00 0.00 0.01 0.69 4 1 0.00 -0.02 -0.04 0.69 0.00 0.00 0.00 0.01 -0.69 5 1 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 6 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 B1 A1 A1 Frequencies -- 772.3422 785.1796 2063.6923 Red. masses -- 1.0863 1.0862 3.7732 Frc consts -- 0.3818 0.3945 9.4679 IR Inten -- 107.5995 134.2951 3.3363 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.00 -0.06 0.00 0.35 0.00 2 6 0.06 0.00 0.00 0.00 0.00 -0.06 0.00 -0.35 0.00 3 1 -0.70 0.00 0.00 0.00 0.01 0.70 0.00 0.61 -0.01 4 1 -0.70 0.00 0.00 0.00 -0.01 0.70 0.00 -0.61 -0.01 5 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 6 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 2521.0940 3410.1755 3512.0957 Red. masses -- 1.0211 1.0848 1.2333 Frc consts -- 3.8238 7.4328 8.9632 IR Inten -- 264.5877 109.0525 0.0637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 2 6 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 3 1 0.00 0.01 0.00 0.00 -0.70 0.01 0.00 0.70 -0.01 4 1 0.00 -0.01 0.00 0.00 -0.70 -0.01 0.00 -0.70 -0.01 5 1 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 6 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 14.000 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 35 and mass 78.91834 Molecular mass: 105.94181 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 50.813531065.989501116.80303 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.70454 0.08125 0.07756 Rotational constants (GHZ): 35.51694 1.69302 1.61599 Zero-point vibrational energy 89846.9 (Joules/Mol) 21.47392 (Kcal/Mol) Vibrational temperatures: 93.06 93.45 293.26 414.07 948.96 (Kelvin) 972.37 1111.23 1129.70 2969.19 3627.29 4906.48 5053.12 Zero-point correction= 0.034221 (Hartree/Particle) Thermal correction to Energy= 0.034355 Thermal correction to Enthalpy= 0.034399 Thermal correction to Gibbs Free Energy= 0.033510 Sum of electronic and zero-point Energies= -2652.027047 Sum of electronic and thermal Energies= -2652.026913 Sum of electronic and thermal Enthalpies= -2652.026869 Sum of electronic and thermal Free Energies= -2652.027758 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.558 6.188 39.846 Electronic 0.000 0.000 0.000 Translational 0.042 2.981 24.695 Rotational 0.042 2.981 15.112 Vibrational 21.474 0.226 0.039 Q Log10(Q) Ln(Q) Total Bot 0.000000D+00 -328.252241 -755.828717 Total V=0 0.919629D+07 6.963612 16.034310 Vib (Bot) 0.000000D+00 -335.214741 -771.860466 Vib (V=0) 0.100256D+01 0.001113 0.002562 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.204781D+05 4.311289 9.927111 Rotational 0.447931D+03 2.651211 6.104638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017595 0.000000000 -0.000001445 2 6 -0.000017595 0.000000000 -0.000001445 3 1 -0.000003694 0.000000000 0.000001448 4 1 0.000003694 0.000000000 0.000001448 5 1 0.000000000 0.000000000 -0.000008803 6 35 0.000000000 0.000000000 0.000008797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017595 RMS 0.000006707 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X X 1 0.000000( 1) 1 C 2 0.000018( 2) 1 -0.000002( 8) 2 C 2 0.000018( 3) 1 -0.000002( 9) 3 0.000000( 14) 0 3 H 2 -0.000004( 4) 1 0.000004( 10) 3 0.000000( 15) 0 4 H 2 -0.000004( 5) 1 0.000004( 11) 3 0.000000( 16) 0 5 H 2 -0.000009( 6) 3 0.000000( 12) 1 0.000000( 17) 0 6 Br 2 0.000009( 7) 3 0.000000( 13) 1 0.000000( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000017595 RMS 0.000006860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: rc rh1 rh2 a1 a2 rc 5.33272 rh1 -0.42478 0.40907 rh2 -0.42478 -0.00011 0.40907 a1 0.00341 -0.00465 0.00032 0.16159 a2 0.00341 0.00032 -0.00465 0.05301 0.16159 xh 0.00669 0.00050 0.00050 -0.00049 -0.00049 xbr -0.00563 -0.00022 -0.00022 0.00073 0.00073 a3 0.00000 0.00049 -0.00049 -0.01231 0.01231 a4 0.00000 -0.00001 0.00001 0.00549 -0.00549 rx 0.00000 0.00000 0.00000 0.00000 0.00000 a90 -0.00994 0.00474 0.00379 -0.08445 -0.07082 t180 0.00000 0.00000 0.00000 0.00000 0.00000 t0 0.00000 0.00000 0.00000 0.00000 0.00000 xh xbr a3 a4 rx xh 0.23926 xbr -0.24193 0.24774 a3 0.00000 0.00000 0.06715 a4 0.00000 0.00000 -0.04373 0.03177 rx 0.00000 0.00000 0.00000 0.00000 0.00000 a90 0.00339 -0.00712 0.02342 -0.01196 0.00000 t180 0.00000 0.00000 0.00000 0.00000 0.00000 t0 0.00000 0.00000 0.00000 0.00000 0.00000 a90 t180 t0 a90 0.07175 t180 0.00000 0.03936 t0 0.00000 -0.06468 0.15353 Eigenvalues --- 0.00153 0.00218 0.08292 0.12230 0.21449 Eigenvalues --- 0.33682 0.40926 0.48547 5.404981000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 77.42 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) rc 1.13389 0.00004 0.00000 0.00001 0.00001 1.13389 rh1 3.14663 0.00000 0.00000 0.00000 0.00000 3.14663 rh2 3.14663 0.00000 0.00000 0.00000 0.00000 3.14663 a1 1.56428 0.00000 0.00000 0.00002 0.00002 1.56430 a2 1.56428 0.00000 0.00000 0.00002 0.00002 1.56430 xh 4.67291 -0.00001 0.00000 -0.00008 -0.00008 4.67283 xbr 7.37698 0.00001 0.00000 -0.00004 -0.00004 7.37695 a3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 a4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 rx 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 a90 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 t180 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 t0 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.756786D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! rc 0.6 -DE/DX = 0.0 ! ! rh1 1.6651 -DE/DX = 0.0 ! ! rh2 1.6651 -DE/DX = 0.0 ! ! a1 89.6265 -DE/DX = 0.0 ! ! a2 89.6265 -DE/DX = 0.0 ! ! xh 2.4728 -DE/DX = 0.0 ! ! xbr 3.9037 -DE/DX = 0.0 ! ! a3 90.0 -DE/DX = 0.0 ! ! a4 90.0 -DE/DX = 0.0 ! ! rx 1.0 -DE/DX = 0.0 ! ! a90 90.0 -DE/DX = 0.0 ! ! t180 180.0 -DE/DX = 0.0 ! ! t0 0.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-ELIZABETH\Freq\RB3PW91\6-311++G(df,pd)\C2H3Br1\RKANTERS\20-Au g-2004\1\\#N GEOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3PW91/6-311+ +G(DF,PD) FREQ\\Acetylene HBr B3PW91/6-311++G(df,pd) forcing Cs\\0,1\X \X,1,rx\C,2,rc,1,a90\C,2,rc,1,a90,3,t180,0\H,2,rh1,1,a1,3,t0,0\H,2,rh2 ,1,a2,3,t180,0\H,2,xh,3,a3,1,t180,0\Br,2,xbr,3,a4,1,t180,0\\rc=0.60002 733\rh1=1.66512683\rh2=1.66512683\a1=89.62647358\a2=89.62647358\xh=2.4 7279549\xbr=3.90373211\a3=90.\a4=90.\rx=1.\a90=90.\t180=180.\t0=0.\\Ve rsion=Sun64-SVR4-Unix-G03RevB.05\State=1-A1\HF=-2652.0612678\RMSD=3.34 1e-09\RMSF=6.707e-06\Dipole=0.,0.,-0.6890683\DipoleDeriv=-0.1953276,0. ,-0.0965305,0.,-0.2047636,0.,-0.0415284,0.,-0.3302806,-0.1953276,0.,0. 0965306,0.,-0.2047636,0.,0.0415284,0.,-0.3302806,0.230815,0.,-0.017711 5,0.,0.2257646,0.,-0.0026209,0.,0.2460443,0.230815,0.,0.0177115,0.,0.2 257646,0.,0.0026209,0.,0.2460443,0.0987293,0.,0.,0.,0.1367961,0.,0.,0. ,0.5236014,-0.1697041,0.,0.,0.,-0.178798,0.,0.,0.,-0.3551288\Polar=43. 4330737,0.,28.7841021,-0.0000002,0.,44.1996843\PG=C02V [C2(H1Br1),SGV( C2H2)]\NImag=0\\1.53793385,0.,0.04955512,-0.00399517,0.,0.05131339,-1. 12842772,0.,0.00039023,1.53793385,0.,-0.02809742,0.,0.,0.04955512,-0.0 0039023,0.,-0.02788536,0.00399517,0.,0.05131339,-0.41690307,0.,0.00369 449,0.00785965,0.,-0.00007849,0.40903489,0.,-0.02454511,0.,0.,0.003414 41,0.,0.,0.01550821,0.00371377,0.,-0.02516004,-0.00013902,0.,0.0033765 4,-0.00403717,0.,0.01635762,0.00785965,0.,0.00007849,-0.41690307,0.,-0 .00369449,0.00010712,0.,-0.00013883,0.40903489,0.,0.00341441,0.,0.,-0. 02454511,0.,0.,0.00543643,0.,0.,0.01550821,0.00013902,0.,0.00337654,-0 .00371377,0.,-0.02516004,0.00013883,0.,0.00535271,0.00403717,0.,0.0163 5762,-0.00080587,0.,-0.00047877,-0.00080587,0.,0.00047877,-0.00009837, 0.,0.00083794,-0.00009837,0.,-0.00083794,0.00307693,0.,-0.00070481,0., 0.,-0.00070481,0.,0.,0.00035161,0.,0.,0.00035161,0.,0.,0.00158150,0.00 334668,0.,0.00149570,-0.00334668,0.,0.00149570,0.00050299,0.,-0.000160 38,-0.00050299,0.,-0.00016038,0.,0.,0.23925579,0.00034316,0.,0.0003107 3,0.00034316,0.,-0.00031073,-0.00000021,0.,-0.00023669,-0.00000022,0., 0.00023669,-0.00126844,0.,0.,0.00058255,0.,0.00037781,0.,0.,0.00037781 ,0.,0.,-0.00016555,0.,0.,-0.00016555,0.,0.,-0.00087511,0.,0.,0.0004505 9,-0.00281407,0.,-0.00314023,0.00281407,0.,-0.00314023,-0.00022065,0., 0.00023354,0.00022065,0.,0.00023354,0.,0.,-0.24192643,0.,0.,0.24773981 \\-0.00001759,0.,0.00000145,0.00001759,0.,0.00000145,0.00000369,0.,-0. 00000145,-0.00000369,0.,-0.00000145,0.,0.,0.00000880,0.,0.,-0.00000880 \\\@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 40 minutes 41.6 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Aug 20 19:04:49 2004.