Entering Link 1 = C:\G03W\l1.exe PID= 1040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 20-Mar-2011 ****************************************** %chk=//icfs16.cc.ic.ac.uk/ooa08/Desktop/MODULE 3 MODELS/DIELS ALDER MODELS/Cis b utadiene/631Gd frequency analysis/631gfrequency.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; ------------------------------ Cis butadiene frequency 631G d ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 1 B4 4 A3 2 D2 0 H 2 B5 1 A4 4 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 4 B8 1 A7 2 D6 0 H 4 B9 1 A8 2 D7 0 Variables: B1 1.47143 B2 1.3398 B3 1.3398 B4 1.08963 B5 1.08964 B6 1.08587 B7 1.08734 B8 1.08589 B9 1.08728 A1 127.26516 A2 127.2598 A3 117.89237 A4 114.84815 A5 121.18721 A6 122.54656 A7 121.18674 A8 122.53472 D1 0. D2 180. D3 -180. D4 180. D5 0. D6 -180. D7 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4714 calculate D2E/DX2 analytically ! ! B2 1.3398 calculate D2E/DX2 analytically ! ! B3 1.3398 calculate D2E/DX2 analytically ! ! B4 1.0896 calculate D2E/DX2 analytically ! ! B5 1.0896 calculate D2E/DX2 analytically ! ! B6 1.0859 calculate D2E/DX2 analytically ! ! B7 1.0873 calculate D2E/DX2 analytically ! ! B8 1.0859 calculate D2E/DX2 analytically ! ! B9 1.0873 calculate D2E/DX2 analytically ! ! A1 127.2652 calculate D2E/DX2 analytically ! ! A2 127.2598 calculate D2E/DX2 analytically ! ! A3 117.8924 calculate D2E/DX2 analytically ! ! A4 114.8482 calculate D2E/DX2 analytically ! ! A5 121.1872 calculate D2E/DX2 analytically ! ! A6 122.5466 calculate D2E/DX2 analytically ! ! A7 121.1867 calculate D2E/DX2 analytically ! ! A8 122.5347 calculate D2E/DX2 analytically ! ! D1 0.0 calculate D2E/DX2 analytically ! ! D2 180.0 calculate D2E/DX2 analytically ! ! D3 -180.0 calculate D2E/DX2 analytically ! ! D4 180.0 calculate D2E/DX2 analytically ! ! D5 0.0 calculate D2E/DX2 analytically ! ! D6 -180.0 calculate D2E/DX2 analytically ! ! D7 0.0 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.471426 3 6 0 1.066267 0.000000 2.282680 4 6 0 1.066342 0.000000 -0.811153 5 1 0 -0.988763 0.000000 -0.457875 6 1 0 -0.988764 0.000000 1.929308 7 1 0 0.951293 0.000000 3.362449 8 1 0 2.086804 0.000000 1.907432 9 1 0 0.951458 0.000000 -1.890952 10 1 0 2.086709 0.000000 -0.435620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471426 0.000000 3 C 2.519435 1.339797 0.000000 4 C 1.339796 2.519376 3.093833 0.000000 5 H 1.089633 2.167915 3.425461 2.085248 0.000000 6 H 2.167922 1.089638 2.085192 3.425433 2.387183 7 H 3.494427 2.116820 1.085873 4.175188 4.284704 8 H 2.827198 2.131866 1.087339 2.903799 3.879921 9 H 2.116831 3.494404 4.175211 1.085893 2.412088 10 H 2.131694 2.826868 2.903525 1.087279 3.075553 6 7 8 9 10 6 H 0.000000 7 H 2.411994 0.000000 8 H 3.075646 1.845660 0.000000 9 H 4.284723 5.253401 3.964434 0.000000 10 H 3.879617 3.964152 2.343053 1.845748 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894388 -0.241928 0.000000 2 6 0 0.000000 0.926475 0.000000 3 6 0 1.339792 0.922542 0.000000 4 6 0 -0.540697 -1.534196 0.000000 5 1 0 -1.957840 -0.004501 0.000000 6 1 0 -0.506822 1.891070 0.000000 7 1 0 1.904820 1.849831 0.000000 8 1 0 1.922071 0.004252 0.000000 9 1 0 -1.288265 -2.321792 0.000000 10 1 0 0.497800 -1.856218 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4915382 5.6174118 4.4533934 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4503991124 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 integrals in memory in canonical form, NReq= 5280184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.985956048 A.U. after 12 cycles Convg = 0.3547D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275111. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 165 with in-core refinement. Isotropic polarizability for W= 0.000000 41.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18282 -10.18281 -0.79826 Alpha occ. eigenvalues -- -0.72473 -0.61823 -0.52665 -0.48752 -0.43661 Alpha occ. eigenvalues -- -0.41614 -0.35980 -0.34780 -0.31709 -0.22735 Alpha virt. eigenvalues -- -0.03012 0.09644 0.10084 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19203 0.20158 0.21004 0.30627 0.34061 Alpha virt. eigenvalues -- 0.43260 0.46724 0.52742 0.53215 0.58673 Alpha virt. eigenvalues -- 0.59540 0.62695 0.64102 0.67726 0.68963 Alpha virt. eigenvalues -- 0.69326 0.83369 0.86038 0.88101 0.89351 Alpha virt. eigenvalues -- 0.93023 0.95615 0.98676 1.05503 1.07752 Alpha virt. eigenvalues -- 1.18331 1.23830 1.34037 1.45807 1.48267 Alpha virt. eigenvalues -- 1.52121 1.65586 1.75249 1.77704 1.87987 Alpha virt. eigenvalues -- 1.96082 2.00784 2.10501 2.16320 2.21968 Alpha virt. eigenvalues -- 2.25193 2.27883 2.54173 2.55007 2.55389 Alpha virt. eigenvalues -- 2.62133 2.86574 3.07939 4.06620 4.14860 Alpha virt. eigenvalues -- 4.20068 4.48265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752865 0.448135 -0.038769 0.653750 0.364296 -0.043442 2 C 0.448135 4.752910 0.653731 -0.038768 -0.043444 0.364296 3 C -0.038769 0.653731 5.057257 -0.021282 0.006466 -0.057727 4 C 0.653750 -0.038768 -0.021282 5.057261 -0.057733 0.006465 5 H 0.364296 -0.043444 0.006466 -0.057733 0.612888 -0.006890 6 H -0.043442 0.364296 -0.057727 0.006465 -0.006890 0.612884 7 H 0.004446 -0.020394 0.364723 0.000081 -0.000167 -0.008379 8 H -0.012446 -0.030952 0.364822 0.005187 0.000017 0.006017 9 H -0.020396 0.004446 0.000081 0.364728 -0.008377 -0.000167 10 H -0.030954 -0.012456 0.005194 0.364820 0.006018 0.000017 7 8 9 10 1 C 0.004446 -0.012446 -0.020396 -0.030954 2 C -0.020394 -0.030952 0.004446 -0.012456 3 C 0.364723 0.364822 0.000081 0.005194 4 C 0.000081 0.005187 0.364728 0.364820 5 H -0.000167 0.000017 -0.008377 0.006018 6 H -0.008379 0.006017 -0.000167 0.000017 7 H 0.558604 -0.043130 0.000001 -0.000102 8 H -0.043130 0.566560 -0.000102 0.003283 9 H 0.000001 -0.000102 0.558582 -0.043116 10 H -0.000102 0.003283 -0.043116 0.566534 Mulliken atomic charges: 1 1 C -0.077486 2 C -0.077504 3 C -0.334496 4 C -0.334510 5 H 0.126927 6 H 0.126926 7 H 0.144316 8 H 0.140745 9 H 0.144319 10 H 0.140762 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.049422 3 C -0.049435 4 C -0.049429 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.066514 2 C 0.066585 3 C -0.114561 4 C -0.114613 5 H -0.005281 6 H -0.005313 7 H 0.026609 8 H 0.026680 9 H 0.026632 10 H 0.026749 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061233 2 C 0.061272 3 C -0.061273 4 C -0.061232 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 308.6368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0675 Y= 0.0516 Z= 0.0000 Tot= 0.0850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5613 YY= -22.6338 ZZ= -27.9017 XY= -0.1331 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8043 YY= 1.7318 ZZ= -3.5361 XY= -0.1331 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2404 YYY= 0.1881 ZZZ= 0.0000 XYY= -0.0779 XXY= 0.0551 XXZ= 0.0000 XZZ= -0.1672 YZZ= 0.1280 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5288 YYYY= -207.6441 ZZZZ= -28.9104 XXXY= -42.3646 XXXZ= 0.0000 YYYX= -39.1875 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.2347 XXZZ= -36.3470 YYZZ= -45.7765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.4328 N-N= 1.044503991124D+02 E-N=-5.693510080389D+02 KE= 1.543943820380D+02 Symmetry A' KE= 1.501632420585D+02 Symmetry A" KE= 4.231139979453D+00 Exact polarizability: 51.944 8.000 56.271 0.000 0.000 15.435 Approx polarizability: 78.954 9.769 84.237 0.000 0.000 21.396 Full mass-weighted force constant matrix: Low frequencies --- -125.1513 -8.8338 -0.0013 -0.0003 0.0001 11.1451 Low frequencies --- 14.6789 297.2225 517.9484 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4409603 0.5755224 3.9479790 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 A" A' A" Frequencies -- -125.0635 297.2225 517.9484 Red. masses -- 1.4360 2.5687 1.1877 Frc consts -- 0.0132 0.1337 0.1877 IR Inten -- 0.0000 0.0147 11.2603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.08 -0.06 0.00 0.00 0.00 0.08 2 6 0.00 0.00 0.12 0.08 -0.06 0.00 0.00 0.00 0.08 3 6 0.00 0.00 -0.08 0.09 0.23 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 0.08 -0.20 -0.14 0.00 0.00 0.00 -0.04 5 1 0.00 0.00 -0.46 0.10 0.07 0.00 0.00 0.00 -0.32 6 1 0.00 0.00 0.46 -0.04 -0.12 0.00 0.00 0.00 -0.31 7 1 0.00 0.00 0.16 -0.16 0.38 0.00 0.00 0.00 -0.54 8 1 0.00 0.00 -0.49 0.32 0.38 0.00 0.00 0.00 0.33 9 1 0.00 0.00 -0.16 -0.41 0.05 0.00 0.00 0.00 -0.53 10 1 0.00 0.00 0.49 -0.28 -0.41 0.00 0.00 0.00 0.33 4 5 6 A' A" A' Frequencies -- 569.4243 748.4951 889.0381 Red. masses -- 2.0830 1.7485 2.1219 Frc consts -- 0.3979 0.5772 0.9881 IR Inten -- 4.9429 0.0000 0.0493 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 0.00 0.00 0.00 0.18 -0.15 -0.09 0.00 2 6 -0.06 0.19 0.00 0.00 0.00 -0.18 0.05 0.17 0.00 3 6 -0.09 -0.03 0.00 0.00 0.00 0.01 0.11 0.09 0.00 4 6 0.00 -0.09 0.00 0.00 0.00 -0.01 -0.06 -0.13 0.00 5 1 0.18 -0.11 0.00 0.00 0.00 -0.07 -0.14 -0.05 0.00 6 1 -0.16 0.14 0.00 0.00 0.00 0.07 0.01 0.15 0.00 7 1 0.27 -0.24 0.00 0.00 0.00 0.62 0.55 -0.17 0.00 8 1 -0.46 -0.26 0.00 0.00 0.00 -0.27 -0.26 -0.15 0.00 9 1 -0.31 0.20 0.00 0.00 0.00 -0.63 0.31 -0.49 0.00 10 1 -0.13 -0.51 0.00 0.00 0.00 0.27 0.08 0.29 0.00 7 8 9 A" A" A" Frequencies -- 928.0782 930.3822 1038.2386 Red. masses -- 1.4182 1.3662 1.0912 Frc consts -- 0.7197 0.6968 0.6930 IR Inten -- 2.9508 66.8207 23.8860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.08 3 6 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.37 6 1 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.71 7 1 0.00 0.00 -0.55 0.00 0.00 -0.40 0.00 0.00 -0.27 8 1 0.00 0.00 -0.61 0.00 0.00 -0.37 0.00 0.00 0.42 9 1 0.00 0.00 0.34 0.00 0.00 -0.58 0.00 0.00 -0.17 10 1 0.00 0.00 0.41 0.00 0.00 -0.58 0.00 0.00 0.26 10 11 12 A" A' A' Frequencies -- 1040.3516 1074.0798 1122.0568 Red. masses -- 1.1201 1.4489 1.6096 Frc consts -- 0.7143 0.9848 1.1940 IR Inten -- 2.1111 0.0100 9.9470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.12 0.03 0.00 -0.11 -0.02 0.00 2 6 0.00 0.00 0.05 0.00 -0.12 0.00 0.01 -0.11 0.00 3 6 0.00 0.00 0.00 -0.04 0.06 0.00 0.06 0.11 0.00 4 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.09 0.08 0.00 5 1 0.00 0.00 0.74 0.21 0.44 0.00 -0.16 -0.25 0.00 6 1 0.00 0.00 -0.42 -0.37 -0.32 0.00 -0.20 -0.22 0.00 7 1 0.00 0.00 0.12 0.24 -0.12 0.00 0.49 -0.16 0.00 8 1 0.00 0.00 -0.18 -0.38 -0.15 0.00 -0.32 -0.14 0.00 9 1 0.00 0.00 -0.25 0.18 -0.20 0.00 -0.28 0.43 0.00 10 1 0.00 0.00 0.39 0.05 0.41 0.00 -0.06 -0.34 0.00 13 14 15 A' A' A' Frequencies -- 1331.3434 1374.5952 1462.3021 Red. masses -- 1.2797 1.2646 1.1546 Frc consts -- 1.3365 1.4078 1.4546 IR Inten -- 0.2947 0.5064 2.9010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 -0.07 0.03 0.00 -0.01 0.08 0.00 2 6 0.04 -0.05 0.00 -0.04 0.06 0.00 0.07 0.01 0.00 3 6 -0.07 0.05 0.00 0.06 -0.05 0.00 0.03 -0.01 0.00 4 6 0.07 -0.06 0.00 0.07 -0.04 0.00 -0.02 0.03 0.00 5 1 0.07 0.61 0.00 0.05 0.61 0.00 -0.09 -0.28 0.00 6 1 0.56 0.22 0.00 -0.58 -0.21 0.00 -0.24 -0.16 0.00 7 1 -0.07 0.04 0.00 0.04 -0.03 0.00 -0.40 0.24 0.00 8 1 -0.32 -0.10 0.00 0.32 0.10 0.00 -0.35 -0.23 0.00 9 1 0.05 -0.05 0.00 0.04 -0.03 0.00 0.34 -0.34 0.00 10 1 -0.01 -0.34 0.00 -0.02 -0.33 0.00 -0.14 -0.41 0.00 16 17 18 A' A' A' Frequencies -- 1489.6668 1691.4668 1725.0281 Red. masses -- 1.3014 4.2607 3.6347 Frc consts -- 1.7015 7.1823 6.3725 IR Inten -- 6.7331 1.7644 0.8306 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.00 0.02 0.29 0.00 -0.07 0.25 0.00 2 6 -0.09 -0.07 0.00 -0.27 -0.09 0.00 0.26 0.00 0.00 3 6 -0.02 0.02 0.00 0.25 0.02 0.00 -0.23 0.00 0.00 4 6 -0.03 0.02 0.00 0.05 -0.25 0.00 0.06 -0.22 0.00 5 1 -0.03 -0.20 0.00 -0.10 -0.14 0.00 -0.22 -0.34 0.00 6 1 0.19 0.08 0.00 0.11 0.13 0.00 -0.27 -0.31 0.00 7 1 0.47 -0.26 0.00 -0.17 0.29 0.00 0.17 -0.28 0.00 8 1 0.34 0.23 0.00 -0.29 -0.35 0.00 0.18 0.29 0.00 9 1 0.37 -0.37 0.00 -0.33 0.09 0.00 -0.31 0.09 0.00 10 1 -0.14 -0.38 0.00 0.26 0.37 0.00 0.23 0.24 0.00 19 20 21 A' A' A' Frequencies -- 3148.8242 3162.7209 3165.8573 Red. masses -- 1.0840 1.0705 1.0639 Frc consts -- 6.3324 6.3088 6.2828 IR Inten -- 12.4089 39.6097 4.2552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 -0.04 0.01 0.00 -0.01 0.01 0.00 2 6 0.03 -0.05 0.00 -0.02 0.04 0.00 0.01 -0.01 0.00 3 6 0.01 0.01 0.00 -0.03 0.00 0.00 -0.05 0.01 0.00 4 6 0.00 0.01 0.00 0.00 0.03 0.00 0.02 -0.04 0.00 5 1 0.68 -0.15 0.00 0.52 -0.11 0.00 0.07 -0.02 0.00 6 1 -0.32 0.61 0.00 0.25 -0.48 0.00 -0.06 0.12 0.00 7 1 -0.06 -0.11 0.00 0.18 0.31 0.00 0.21 0.36 0.00 8 1 -0.02 0.04 0.00 0.17 -0.28 0.00 0.29 -0.47 0.00 9 1 -0.09 -0.09 0.00 -0.23 -0.23 0.00 0.30 0.30 0.00 10 1 0.04 -0.01 0.00 0.28 -0.08 0.00 -0.53 0.16 0.00 22 23 24 A' A' A' Frequencies -- 3173.2052 3244.4322 3247.8172 Red. masses -- 1.0788 1.1156 1.1160 Frc consts -- 6.4003 6.9187 6.9358 IR Inten -- 0.7211 19.4115 11.7763 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 -0.04 0.01 0.00 0.01 0.07 0.00 0.00 -0.07 0.00 4 6 -0.02 0.04 0.00 0.06 0.02 0.00 0.07 0.02 0.00 5 1 -0.43 0.09 0.00 -0.07 0.02 0.00 -0.09 0.02 0.00 6 1 -0.20 0.39 0.00 0.04 -0.07 0.00 -0.04 0.07 0.00 7 1 0.15 0.26 0.00 -0.30 -0.49 0.00 0.27 0.44 0.00 8 1 0.23 -0.38 0.00 0.24 -0.38 0.00 -0.23 0.36 0.00 9 1 -0.22 -0.23 0.00 -0.36 -0.38 0.00 -0.38 -0.41 0.00 10 1 0.44 -0.13 0.00 -0.39 0.12 0.00 -0.44 0.14 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 83.97450 321.27629 405.25079 X 0.60783 0.79407 0.00000 Y 0.79407 -0.60783 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03143 0.26959 0.21373 Rotational constants (GHZ): 21.49154 5.61741 4.45339 1 imaginary frequencies ignored. Zero-point vibrational energy 223537.6 (Joules/Mol) 53.42678 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 427.64 745.21 819.27 1076.92 1279.13 (Kelvin) 1335.30 1338.61 1493.79 1496.83 1545.36 1614.39 1915.50 1977.73 2103.92 2143.30 2433.64 2481.93 4530.45 4550.44 4554.96 4565.53 4668.01 4672.88 Zero-point correction= 0.085141 (Hartree/Particle) Thermal correction to Energy= 0.089180 Thermal correction to Enthalpy= 0.090125 Thermal correction to Gibbs Free Energy= 0.059071 Sum of electronic and zero-point Energies= -155.900815 Sum of electronic and thermal Energies= -155.896776 Sum of electronic and thermal Enthalpies= -155.895832 Sum of electronic and thermal Free Energies= -155.926885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.962 13.846 65.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.907 Vibrational 54.184 7.884 3.566 Vibration 1 0.691 1.679 1.432 Vibration 2 0.873 1.210 0.615 Vibration 3 0.925 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.674632D-27 -27.170933 -62.563385 Total V=0 0.979765D+12 11.991122 27.610578 Vib (Bot) 0.115407D-38 -38.937766 -89.657520 Vib (Bot) 1 0.640843D+00 -0.193248 -0.444970 Vib (Bot) 2 0.312227D+00 -0.505530 -1.164026 Vib (Bot) 3 0.270436D+00 -0.567935 -1.307719 Vib (V=0) 0.167606D+01 0.224288 0.516443 Vib (V=0) 1 0.131282D+01 0.118206 0.272179 Vib (V=0) 2 0.108948D+01 0.037219 0.085700 Vib (V=0) 3 0.106845D+01 0.028754 0.066209 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.374301D+05 4.573221 10.530231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035756 0.000000000 0.000102636 2 6 -0.000057715 0.000000000 -0.000077473 3 6 0.000213442 0.000000000 0.000126613 4 6 0.000085926 0.000000000 -0.000127542 5 1 -0.000009547 0.000000000 -0.000021946 6 1 -0.000002015 0.000000000 0.000018790 7 1 -0.000071218 0.000000000 -0.000012660 8 1 -0.000069135 0.000000000 -0.000066408 9 1 -0.000059973 0.000000000 0.000030772 10 1 0.000005990 0.000000000 0.000027218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213442 RMS 0.000065079 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000011( 1) 3 C 2 0.000087( 2) 1 -0.000045( 10) 4 C 1 0.000068( 3) 2 0.000139( 11) 3 0.000000( 18) 0 5 H 1 0.000018( 4) 4 -0.000033( 12) 2 0.000000( 19) 0 6 H 2 0.000010( 5) 1 0.000033( 13) 4 0.000000( 20) 0 7 H 3 -0.000005( 6) 2 -0.000148( 14) 1 0.000000( 21) 0 8 H 3 -0.000042( 7) 2 -0.000177( 15) 1 0.000000( 22) 0 9 H 4 -0.000024( 8) 1 -0.000129( 16) 2 0.000000( 23) 0 10 H 4 0.000015( 9) 1 -0.000048( 17) 2 0.000000( 24) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000177094 RMS 0.000068057 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. Eigenvalues --- -0.00383 0.02411 0.03063 0.07344 0.07407 Eigenvalues --- 0.11410 0.12329 0.12648 0.15800 0.17415 Eigenvalues --- 0.19693 0.29784 0.31354 0.32110 0.34984 Eigenvalues --- 0.35425 0.36006 0.36165 0.37508 0.37669 Eigenvalues --- 0.44447 0.49771 0.62068 0.64397 Eigenvalue 1 out of range, new value = 0.003830 Eigenvector: 1 B1 0.00000 B2 0.00000 B3 0.00000 B4 0.00000 B5 0.00000 B6 0.00000 B7 0.00000 B8 0.00000 B9 0.00000 A1 0.00000 A2 0.00000 A3 0.00000 A4 0.00000 A5 0.00000 A6 0.00000 A7 0.00000 A8 0.00000 D1 0.72313 D2 0.00332 D3 0.67776 D4 0.03902 D5 0.07068 D6 0.05829 D7 0.08832 Angle between quadratic step and forces= 27.28 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.78059 -0.00001 0.00000 -0.00013 -0.00013 2.78047 B2 2.53185 0.00009 0.00000 0.00022 0.00022 2.53207 B3 2.53185 0.00007 0.00000 0.00015 0.00015 2.53200 B4 2.05911 0.00002 0.00000 0.00008 0.00008 2.05919 B5 2.05912 0.00001 0.00000 0.00001 0.00001 2.05913 B6 2.05200 -0.00001 0.00000 -0.00005 -0.00005 2.05196 B7 2.05477 -0.00004 0.00000 -0.00015 -0.00015 2.05463 B8 2.05204 -0.00002 0.00000 -0.00008 -0.00008 2.05196 B9 2.05466 0.00002 0.00000 0.00003 0.00003 2.05468 A1 2.22120 -0.00005 0.00000 -0.00030 -0.00030 2.22089 A2 2.22110 0.00014 0.00000 0.00067 0.00067 2.22177 A3 2.05761 -0.00003 0.00000 -0.00054 -0.00054 2.05707 A4 2.00448 0.00003 0.00000 0.00024 0.00024 2.00471 A5 2.11512 -0.00015 0.00000 -0.00035 -0.00035 2.11476 A6 2.13884 -0.00018 0.00000 -0.00067 -0.00067 2.13817 A7 2.11511 -0.00013 0.00000 -0.00069 -0.00069 2.11442 A8 2.13863 -0.00005 0.00000 0.00013 0.00013 2.13877 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-2.130815D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4714 -DE/DX = 0.0 ! ! B2 1.3398 -DE/DX = 0.0001 ! ! B3 1.3398 -DE/DX = 0.0001 ! ! B4 1.0896 -DE/DX = 0.0 ! ! B5 1.0896 -DE/DX = 0.0 ! ! B6 1.0859 -DE/DX = 0.0 ! ! B7 1.0873 -DE/DX = 0.0 ! ! B8 1.0859 -DE/DX = 0.0 ! ! B9 1.0873 -DE/DX = 0.0 ! ! A1 127.2652 -DE/DX = 0.0 ! ! A2 127.2598 -DE/DX = 0.0001 ! ! A3 117.8924 -DE/DX = 0.0 ! ! A4 114.8482 -DE/DX = 0.0 ! ! A5 121.1872 -DE/DX = -0.0001 ! ! A6 122.5466 -DE/DX = -0.0002 ! ! A7 121.1867 -DE/DX = -0.0001 ! ! A8 122.5347 -DE/DX = 0.0 ! ! D1 0.0 -DE/DX = 0.0 ! ! D2 180.0 -DE/DX = 0.0 ! ! D3 -180.0 -DE/DX = 0.0 ! ! D4 180.0 -DE/DX = 0.0 ! ! D5 0.0 -DE/DX = 0.0 ! ! D6 -180.0 -DE/DX = 0.0 ! ! D7 0.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H6|PCUSER|20-Mar-2011|1||# freq b3 lyp/6-31g(d) geom=connectivity||Cis butadiene frequency 631G d||0,1|C| C,1,B1|C,2,B2,1,A1|C,1,B3,2,A2,3,D1,0|H,1,B4,4,A3,2,D2,0|H,2,B5,1,A4,4 ,D3,0|H,3,B6,2,A5,1,D4,0|H,3,B7,2,A6,1,D5,0|H,4,B8,1,A7,2,D6,0|H,4,B9, 1,A8,2,D7,0||B1=1.4714263|B2=1.33979745|B3=1.3397964|B4=1.08963349|B5= 1.08963813|B6=1.08587337|B7=1.08733938|B8=1.08589313|B9=1.08727867|A1= 127.26515952|A2=127.25980499|A3=117.89236973|A4=114.84815178|A5=121.18 720935|A6=122.5465614|A7=121.18674139|A8=122.53471741|D1=0.|D2=180.|D3 =-180.|D4=180.|D5=0.|D6=-180.|D7=0.||Version=IA32W-G03RevE.01|State=1- A'|HF=-155.985956|RMSD=3.547e-009|RMSF=6.508e-005|ZeroPoint=0.085141|T hermal=0.0891803|Dipole=-0.0334365,0.,-0.0000069|DipoleDeriv=0.1077151 ,0.,0.2665829,0.,-0.0914896,0.,0.072486,0.,0.1833171,0.1077265,0.,-0.2 666527,0.,-0.0914421,0.,-0.0724289,0.,0.183471,0.0322765,0.,-0.0732819 ,0.,-0.2857935,0.,-0.0565357,0.,-0.0901659,0.0321679,0.,0.0734473,0.,- 0.2857815,0.,0.0564745,0.,-0.0902242,-0.1130125,0.,-0.0758639,0.,0.111 0685,0.,-0.0538079,0.,-0.0138999,-0.1130236,0.,0.0758218,0.,0.1110172, 0.,0.0537717,0.,-0.013934,0.0489902,0.,0.0190025,0.,0.1319037,0.,0.001 5015,0.,-0.1010682,-0.0759953,0.,0.0384226,0.,0.1342884,0.,0.0777399,0 .,0.0217457,0.0490422,0.,-0.0190021,0.,0.1318941,0.,-0.0014779,0.,-0.1 01041,-0.0758869,0.,-0.0384766,0.,0.1343347,0.,-0.0777233,0.,0.0217994 |Polar=45.8195616,0.,15.4345396,-0.0001688,0.,62.3951948|PG=CS [SG(C4H 6)]|NImag=1||0.78718677,0.,0.13040333,-0.10245613,0.,0.65149549,-0.110 02357,0.,0.01974465,0.78744679,0.,-0.06228136,0.,0.,0.13025029,-0.0197 5280,0.,-0.23618559,0.10254932,0.,0.65155983,0.01212754,0.,-0.02067914 ,-0.39223682,0.,-0.19307097,0.77225778,0.,0.00609383,0.,0.,-0.04980564 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,0.,0.00518336,0.,0.,-0.00762095,0.,0.,0.00042507,0.,0.,-0.03597020,0. ,0.,0.01251916,0.,0.,-0.00007908,0.,0.,-0.00013448,0.,0.,0.00104149,0. ,0.,0.00267628,0.,0.,0.02195936,0.01836842,0.,0.01370959,-0.00090587,0 .,-0.00018063,0.00083096,0.,-0.00029807,-0.09445584,0.,-0.09642008,0.0 0335571,0.,-0.00166565,-0.00022534,0.,0.00023154,-0.00015881,0.,0.0001 8165,-0.00022036,0.,-0.00151334,-0.02710860,0.,-0.00639645,0.10051973, 0.,0.09235143||0.00003576,0.,-0.00010264,0.00005772,0.,0.00007747,-0.0 0021344,0.,-0.00012661,-0.00008593,0.,0.00012754,0.00000955,0.,0.00002 195,0.00000202,0.,-0.00001879,0.00007122,0.,0.00001266,0.00006913,0.,0 .00006641,0.00005997,0.,-0.00003077,-0.00000599,0.,-0.00002722|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 8 minutes 23.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 12:19:00 2011.