Entering Link 1 = C:\G03W\l1.exe PID= 116. 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. 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 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 21-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\butadieneOptFreq_nonplan ar_Opt2Freq2.chk --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; ------------------------------------ butadieneOptFreq_nonplanar_Opt2Freq2 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12 -0.73925 0.55984 H 0.47001 -1.18921 1.53614 C -0.12 0.73925 0.55984 H -0.47001 1.18921 1.53614 C 0.08 1.52722 -0.49908 H -0.15 2.59514 -0.39774 H 0.49002 1.14785 -1.50299 C -0.08 -1.52722 -0.49908 H -0.49002 -1.14785 -1.50299 H 0.15 -2.59514 -0.39774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.120003 -0.739251 0.559839 2 1 0 0.470014 -1.189213 1.536141 3 6 0 -0.120003 0.739251 0.559839 4 1 0 -0.470014 1.189213 1.536141 5 6 0 0.080003 1.527222 -0.499075 6 1 0 -0.150004 2.595138 -0.397736 7 1 0 0.490015 1.147851 -1.502985 8 6 0 -0.080003 -1.527222 -0.499075 9 1 0 -0.490015 -1.147851 -1.502985 10 1 0 0.150004 -2.595138 -0.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.130548 0.000000 3 C 1.497855 2.240593 0.000000 4 H 2.240593 2.557452 1.130548 0.000000 5 C 2.501959 3.416611 1.334990 2.135152 0.000000 6 H 3.479656 4.294836 2.088580 2.412242 1.097095 7 H 2.820161 3.833869 2.189593 3.187421 1.148855 8 C 1.334990 2.135152 2.501959 3.416611 3.058632 9 H 2.189593 3.187421 2.820161 3.833869 2.913550 10 H 2.088580 2.412242 3.479656 4.294836 4.124200 6 7 8 9 10 6 H 0.000000 7 H 1.930243 0.000000 8 C 4.124200 2.913550 0.000000 9 H 3.917544 2.496138 1.148855 0.000000 10 H 5.198939 3.917544 1.097095 1.930243 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298187 -0.687006 0.559839 2 1 0 0.748141 -1.037027 1.536141 3 6 0 -0.298187 0.687006 0.559839 4 1 0 -0.748141 1.037027 1.536141 5 6 0 -0.298187 1.499964 -0.499075 6 1 0 -0.783856 2.478470 -0.397736 7 1 0 0.192557 1.233126 -1.502985 8 6 0 0.298187 -1.499964 -0.499075 9 1 0 -0.192557 -1.233126 -1.502985 10 1 0 0.783856 -2.478470 -0.397736 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5500535 5.6373301 4.5409554 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.6832818486 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 24 24 NBsUse= 48 1.00D-06 NBFU= 24 24 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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= 1574874. SCF Done: E(RHF) = -154.041150588 A.U. after 11 cycles Convg = 0.2657D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 1492449. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 7.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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=1. FoFDir/FoFCou used for L=0 through L=1. 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= 1492569. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 13 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 125 with in-core refinement. Isotropic polarizability for W= 0.000000 39.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18935 -11.18899 -11.17931 -11.17928 -1.08213 Alpha occ. eigenvalues -- -0.99016 -0.82137 -0.70701 -0.66042 -0.59750 Alpha occ. eigenvalues -- -0.58284 -0.51224 -0.47718 -0.42495 -0.33100 Alpha virt. eigenvalues -- 0.13216 0.24392 0.27329 0.28176 0.31814 Alpha virt. eigenvalues -- 0.32805 0.36546 0.39917 0.51989 0.55459 Alpha virt. eigenvalues -- 0.62484 0.85882 0.94439 0.96172 0.96902 Alpha virt. eigenvalues -- 1.03265 1.08739 1.09459 1.10507 1.12341 Alpha virt. eigenvalues -- 1.12406 1.26643 1.28391 1.32417 1.36192 Alpha virt. eigenvalues -- 1.39903 1.44255 1.59296 1.64946 1.71930 Alpha virt. eigenvalues -- 1.76916 2.00817 2.09044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223585 0.393167 0.315174 -0.034351 -0.087106 0.002808 2 H 0.393167 0.453976 -0.034351 0.000216 0.001481 -0.000036 3 C 0.315174 -0.034351 5.223585 0.393167 0.532055 -0.056359 4 H -0.034351 0.000216 0.393167 0.453976 -0.037500 -0.002093 5 C -0.087106 0.001481 0.532055 -0.037500 5.210187 0.392385 6 H 0.002808 -0.000036 -0.056359 -0.002093 0.392385 0.468816 7 H -0.001074 0.000068 -0.046114 0.001639 0.389608 -0.017548 8 C 0.532055 -0.037500 -0.087106 0.001481 -0.000042 -0.000023 9 H -0.046114 0.001639 -0.001074 0.000068 0.001489 -0.000020 10 H -0.056359 -0.002093 0.002808 -0.000036 -0.000023 0.000000 7 8 9 10 1 C -0.001074 0.532055 -0.046114 -0.056359 2 H 0.000068 -0.037500 0.001639 -0.002093 3 C -0.046114 -0.087106 -0.001074 0.002808 4 H 0.001639 0.001481 0.000068 -0.000036 5 C 0.389608 -0.000042 0.001489 -0.000023 6 H -0.017548 -0.000023 -0.000020 0.000000 7 H 0.461802 0.001489 0.001335 -0.000020 8 C 0.001489 5.210187 0.389608 0.392385 9 H 0.001335 0.389608 0.461802 -0.017548 10 H -0.000020 0.392385 -0.017548 0.468816 Mulliken atomic charges: 1 1 C -0.241784 2 H 0.223434 3 C -0.241784 4 H 0.223434 5 C -0.402534 6 H 0.212070 7 H 0.208814 8 C -0.402534 9 H 0.208814 10 H 0.212070 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018350 2 H 0.000000 3 C -0.018350 4 H 0.000000 5 C 0.018350 6 H 0.000000 7 H 0.000000 8 C 0.018350 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.032028 2 H 0.016581 3 C 0.032028 4 H 0.016581 5 C -0.126178 6 H 0.030971 7 H 0.046598 8 C -0.126178 9 H 0.046598 10 H 0.030971 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048609 2 H 0.000000 3 C 0.048609 4 H 0.000000 5 C -0.048609 6 H 0.000000 7 H 0.000000 8 C -0.048609 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 309.6800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0777 Tot= 0.0777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1632 YY= -24.3451 ZZ= -22.9931 XY= -2.1858 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9961 YY= 0.8221 ZZ= 2.1740 XY= -2.1858 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.4487 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1553 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2552 XYZ= -2.1145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.7649 YYYY= -259.8903 ZZZZ= -91.9398 XXXY= 32.4397 XXXZ= 0.0000 YYYX= 15.4441 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.8148 XXZZ= -25.0568 YYZZ= -61.3100 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 9.5244 N-N= 1.036832818486D+02 E-N=-5.647703694497D+02 KE= 1.531690078453D+02 Symmetry A KE= 7.778606543793D+01 Symmetry B KE= 7.538294240740D+01 Exact polarizability: 17.961 -10.494 53.487 0.000 0.000 46.402 Approx polarizability: 15.439 -7.772 40.474 0.000 0.000 42.692 Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0006 -0.0006 98.9112 160.5240 278.2593 Low frequencies --- 381.4671 478.1845 700.3407 Diagonal vibrational polarizability: 3.0765502 1.3923049 0.6145005 Diagonal vibrational hyperpolarizability: -0.0000006 -0.0000029 -8.1257553 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 B Frequencies -- 379.2958 475.6867 691.7588 Red. masses -- 3.0787 2.1329 2.0260 Frc consts -- 0.2610 0.2844 0.5712 IR Inten -- 0.0575 0.1984 11.5622 Raman Activ -- 8.7211 12.7211 3.5001 Depolar (P) -- 0.5128 0.7256 0.7500 Depolar (U) -- 0.6780 0.8410 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.11 0.17 0.08 -0.01 0.09 -0.09 0.15 2 1 0.12 0.16 -0.08 0.44 0.19 -0.10 -0.15 -0.17 0.22 3 6 -0.06 -0.01 -0.11 -0.17 -0.08 -0.01 0.09 -0.09 -0.15 4 1 -0.12 -0.16 -0.08 -0.44 -0.19 -0.10 -0.15 -0.17 -0.22 5 6 -0.01 0.26 0.09 0.12 -0.05 0.02 -0.05 0.08 -0.04 6 1 -0.03 0.24 0.30 -0.01 -0.10 -0.12 -0.38 -0.10 0.15 7 1 0.01 0.45 0.05 0.39 -0.02 0.15 0.06 0.41 -0.08 8 6 0.01 -0.26 0.09 -0.12 0.05 0.02 -0.05 0.08 0.04 9 1 -0.01 -0.45 0.05 -0.39 0.02 0.15 0.06 0.41 0.08 10 1 0.03 -0.24 0.30 0.01 0.10 -0.12 -0.38 -0.10 -0.15 4 5 6 B A A Frequencies -- 819.1878 911.1992 960.4164 Red. masses -- 1.3461 2.5859 1.4373 Frc consts -- 0.5322 1.2650 0.7811 IR Inten -- 26.4053 1.8357 5.6248 Raman Activ -- 1.5421 10.5343 18.9996 Depolar (P) -- 0.7500 0.5156 0.7448 Depolar (U) -- 0.8571 0.6804 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.08 -0.05 0.21 -0.10 -0.13 0.02 -0.01 2 1 -0.23 -0.12 -0.02 -0.27 0.23 0.00 0.10 0.11 -0.09 3 6 0.05 0.07 0.08 0.05 -0.21 -0.10 0.13 -0.02 -0.01 4 1 -0.23 -0.12 0.02 0.27 -0.23 0.00 -0.10 -0.11 -0.09 5 6 -0.02 -0.03 0.02 0.01 -0.10 0.07 0.03 -0.01 0.01 6 1 -0.45 -0.22 -0.27 0.26 -0.02 0.44 -0.53 -0.28 -0.01 7 1 0.26 -0.04 0.16 -0.18 0.02 -0.05 0.22 0.21 0.05 8 6 -0.02 -0.03 -0.02 -0.01 0.10 0.07 -0.03 0.01 0.01 9 1 0.26 -0.04 -0.16 0.18 -0.02 -0.05 -0.22 -0.21 0.05 10 1 -0.45 -0.22 0.27 -0.26 0.02 0.44 0.53 0.28 -0.01 7 8 9 B A A Frequencies -- 1230.8614 1240.6264 1258.9226 Red. masses -- 1.4423 1.3481 1.1276 Frc consts -- 1.2874 1.2225 1.0529 IR Inten -- 47.0974 2.0722 4.6159 Raman Activ -- 1.3201 15.8966 3.1500 Depolar (P) -- 0.7500 0.6847 0.4593 Depolar (U) -- 0.8571 0.8128 0.6295 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.02 -0.06 -0.03 0.03 0.01 -0.03 0.02 2 1 -0.23 -0.14 0.06 0.31 0.01 -0.13 0.35 -0.10 -0.16 3 6 0.06 0.02 0.02 0.06 0.03 0.03 -0.01 0.03 0.02 4 1 -0.23 -0.14 -0.06 -0.31 -0.01 -0.13 -0.35 0.10 -0.16 5 6 -0.11 -0.04 -0.03 -0.08 -0.05 -0.04 0.06 -0.02 -0.01 6 1 0.45 0.22 0.10 0.34 0.13 0.26 -0.06 -0.10 0.26 7 1 0.33 0.11 0.14 0.31 0.26 0.07 -0.43 0.06 -0.26 8 6 -0.11 -0.04 0.03 0.08 0.05 -0.04 -0.06 0.02 -0.01 9 1 0.33 0.11 -0.14 -0.31 -0.26 0.07 0.43 -0.06 -0.26 10 1 0.45 0.22 -0.10 -0.34 -0.13 0.26 0.06 0.10 0.26 10 11 12 A B B Frequencies -- 1278.3369 1278.4967 1310.5720 Red. masses -- 1.1949 1.0720 1.3568 Frc consts -- 1.1505 1.0324 1.3730 IR Inten -- 2.1174 96.8829 7.1841 Raman Activ -- 9.4341 0.6464 8.3010 Depolar (P) -- 0.3387 0.7500 0.7500 Depolar (U) -- 0.5060 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 -0.04 -0.01 0.01 0.01 -0.07 0.04 2 1 0.32 0.40 -0.05 0.43 0.24 -0.12 0.20 -0.24 -0.12 3 6 0.08 0.00 -0.01 -0.04 -0.01 -0.01 0.01 -0.07 -0.04 4 1 -0.32 -0.40 -0.05 0.43 0.24 0.12 0.20 -0.24 0.12 5 6 -0.02 0.03 0.03 -0.02 -0.02 -0.01 -0.04 0.09 0.01 6 1 0.12 0.11 -0.24 -0.08 -0.06 0.03 0.06 0.18 -0.48 7 1 -0.16 -0.34 0.06 0.40 0.23 0.13 0.10 -0.27 0.15 8 6 0.02 -0.03 0.03 -0.02 -0.02 0.01 -0.04 0.09 -0.01 9 1 0.16 0.34 0.06 0.40 0.23 -0.13 0.10 -0.27 -0.15 10 1 -0.12 -0.11 -0.24 -0.08 -0.06 -0.03 0.06 0.18 0.48 13 14 15 B A B Frequencies -- 1454.7331 1494.8746 1621.8350 Red. masses -- 1.4961 1.3577 1.1785 Frc consts -- 1.8654 1.7875 1.8264 IR Inten -- 1.3872 0.0547 2.0968 Raman Activ -- 32.0426 47.3524 7.2994 Depolar (P) -- 0.7500 0.1408 0.7500 Depolar (U) -- 0.8571 0.2469 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.09 0.01 0.02 0.08 -0.02 0.06 0.06 2 1 -0.08 0.43 0.31 -0.09 0.48 0.32 0.12 -0.34 -0.14 3 6 0.03 0.00 -0.09 -0.01 -0.02 0.08 -0.02 0.06 -0.06 4 1 -0.08 0.43 -0.31 0.09 -0.48 0.32 0.12 -0.34 0.14 5 6 -0.03 -0.01 0.11 0.03 0.02 -0.09 0.01 0.01 -0.03 6 1 -0.01 -0.01 0.05 0.02 0.03 -0.07 -0.10 -0.09 0.42 7 1 0.05 -0.34 0.26 -0.06 0.30 -0.23 0.11 -0.35 0.14 8 6 -0.03 -0.01 -0.11 -0.03 -0.02 -0.09 0.01 0.01 0.03 9 1 0.05 -0.34 -0.26 0.06 -0.30 -0.23 0.11 -0.35 -0.14 10 1 -0.01 -0.01 -0.05 -0.02 -0.03 -0.07 -0.10 -0.09 -0.42 16 17 18 A A B Frequencies -- 1629.6340 1785.6227 1817.2890 Red. masses -- 1.3425 2.5919 2.5012 Frc consts -- 2.1006 4.8691 4.8668 IR Inten -- 6.4999 1.6804 2.9988 Raman Activ -- 36.2964 84.0112 1.1219 Depolar (P) -- 0.2825 0.2259 0.7500 Depolar (U) -- 0.4405 0.3685 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 -0.02 0.15 0.11 -0.02 0.12 0.15 2 1 0.09 -0.29 -0.16 0.10 -0.20 -0.04 0.16 -0.36 -0.06 3 6 0.03 -0.11 0.04 0.02 -0.15 0.11 -0.02 0.12 -0.15 4 1 -0.09 0.29 -0.16 -0.10 0.20 -0.04 0.16 -0.36 0.06 5 6 -0.01 0.02 0.02 -0.01 0.13 -0.14 0.01 -0.12 0.13 6 1 0.12 0.13 -0.47 -0.12 0.06 0.33 0.14 -0.05 -0.30 7 1 -0.10 0.30 -0.12 0.14 -0.48 0.05 -0.17 0.36 -0.03 8 6 0.01 -0.02 0.02 0.01 -0.13 -0.14 0.01 -0.12 -0.13 9 1 0.10 -0.30 -0.12 -0.14 0.48 0.05 -0.17 0.36 0.03 10 1 -0.12 -0.13 -0.47 0.12 -0.06 0.33 0.14 -0.05 0.30 19 20 21 B A B Frequencies -- 2665.2403 2672.0842 2802.9992 Red. masses -- 1.0911 1.0886 1.0897 Frc consts -- 4.5665 4.5793 5.0442 IR Inten -- 3.3172 10.9513 17.4872 Raman Activ -- 31.0707 92.0611 77.5425 Depolar (P) -- 0.7500 0.2160 0.7500 Depolar (U) -- 0.8571 0.3553 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.05 2 1 0.00 0.00 0.02 0.00 0.00 0.00 0.28 -0.21 0.61 3 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.01 0.05 4 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.28 -0.21 -0.61 5 6 0.02 0.00 -0.06 -0.02 0.00 0.06 0.00 0.00 0.00 6 1 0.03 -0.05 -0.02 -0.03 0.05 0.02 -0.02 0.03 0.00 7 1 -0.30 0.16 0.61 0.30 -0.16 -0.61 0.01 -0.01 -0.02 8 6 0.02 0.00 0.06 0.02 0.00 0.06 0.00 0.00 0.00 9 1 -0.30 0.16 -0.61 -0.30 0.16 -0.61 0.01 -0.01 0.02 10 1 0.03 -0.05 0.02 0.03 -0.05 0.02 -0.02 0.03 0.00 22 23 24 A B A Frequencies -- 2822.9882 3130.0773 3131.2465 Red. masses -- 1.0922 1.0923 1.0925 Frc consts -- 5.1285 6.3054 6.3109 IR Inten -- 25.1188 28.9441 0.0980 Raman Activ -- 143.5328 0.2218 226.7097 Depolar (P) -- 0.2029 0.7500 0.3288 Depolar (U) -- 0.3373 0.8571 0.4949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 2 1 0.28 -0.22 0.61 -0.01 0.01 -0.03 -0.01 0.01 -0.03 3 6 0.02 -0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 4 1 -0.28 0.22 0.61 -0.01 0.01 0.03 0.01 -0.01 -0.03 5 6 0.00 0.00 0.00 0.03 -0.06 0.00 -0.03 0.06 0.00 6 1 0.02 -0.03 -0.01 -0.31 0.63 0.05 0.31 -0.63 -0.05 7 1 -0.01 0.00 0.01 -0.02 0.01 0.04 0.02 -0.01 -0.04 8 6 0.00 0.00 0.00 0.03 -0.06 0.00 0.03 -0.06 0.00 9 1 0.01 0.00 0.01 -0.02 0.01 -0.04 -0.02 0.01 -0.04 10 1 -0.02 0.03 -0.01 -0.31 0.63 -0.05 -0.31 0.63 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 87.82173 320.14113 397.43645 X -0.24574 0.00000 0.96934 Y 0.96934 0.00000 0.24574 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.98625 0.27055 0.21793 Rotational constants (GHZ): 20.55005 5.63733 4.54096 Zero-point vibrational energy 232458.3 (Joules/Mol) 55.55886 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 545.72 684.41 995.29 1178.63 1311.01 (Kelvin) 1381.82 1770.93 1784.98 1811.31 1839.24 1839.47 1885.62 2093.03 2150.79 2333.46 2344.68 2569.11 2614.67 3834.68 3844.53 4032.89 4061.65 4503.48 4505.16 Zero-point correction= 0.088539 (Hartree/Particle) Thermal correction to Energy= 0.092325 Thermal correction to Enthalpy= 0.093269 Thermal correction to Gibbs Free Energy= 0.063247 Sum of electronic and zero-point Energies= -153.952612 Sum of electronic and thermal Energies= -153.948826 Sum of electronic and thermal Enthalpies= -153.947882 Sum of electronic and thermal Free Energies= -153.977904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.935 12.461 63.186 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.551 Vibrational 56.157 6.499 2.752 Vibration 1 0.749 1.514 1.042 Vibration 2 0.832 1.304 0.722 Q Log10(Q) Ln(Q) Total Bot 0.809895D-29 -29.091571 -66.985818 Total V=0 0.429839D+12 11.633306 26.786676 Vib (Bot) 0.274091D-40 -40.562105 -93.397699 Vib (Bot) 1 0.476922D+00 -0.321553 -0.740402 Vib (Bot) 2 0.352888D+00 -0.452363 -1.041605 Vib (V=0) 0.145469D+01 0.162772 0.374795 Vib (V=0) 1 0.119098D+01 0.075905 0.174777 Vib (V=0) 2 0.111199D+01 0.046100 0.106150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.189200D+05 4.276922 9.847977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000901166 -0.005549223 0.009217040 2 1 -0.010300640 0.013795141 -0.031072456 3 6 -0.000901166 0.005549223 0.009217040 4 1 0.010300640 -0.013795141 -0.031072456 5 6 0.005197746 -0.004394004 -0.011436683 6 1 0.005800636 -0.015219069 -0.008463898 7 1 -0.016889367 0.015181537 0.041755998 8 6 -0.005197746 0.004394004 -0.011436683 9 1 0.016889367 -0.015181537 0.041755998 10 1 -0.005800636 0.015219069 -0.008463898 ------------------------------------------------------------------- Cartesian Forces: Max 0.041755998 RMS 0.016636879 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000901( 1) -0.005549( 11) 0.009217( 21) 2 H -0.010301( 2) 0.013795( 12) -0.031072( 22) 3 C -0.000901( 3) 0.005549( 13) 0.009217( 23) 4 H 0.010301( 4) -0.013795( 14) -0.031072( 24) 5 C 0.005198( 5) -0.004394( 15) -0.011437( 25) 6 H 0.005801( 6) -0.015219( 16) -0.008464( 26) 7 H -0.016889( 7) 0.015182( 17) 0.041756( 27) 8 C -0.005198( 8) 0.004394( 18) -0.011437( 28) 9 H 0.016889( 9) -0.015182( 19) 0.041756( 29) 10 H -0.005801( 10) 0.015219( 20) -0.008464( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.041755998 RMS 0.016636879 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 --- 0.01414 0.01648 0.02691 0.04737 0.04895 Eigenvalues --- 0.07247 0.08196 0.08629 0.10373 0.12603 Eigenvalues --- 0.14759 0.16945 0.18130 0.22095 0.23009 Eigenvalues --- 0.32888 0.35492 0.41614 0.54994 0.73153 Eigenvalues --- 0.85211 0.86601 1.46656 1.50025 Quadratic step=3.854D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.384D-02. Angle between NR and scaled steps= 7.14 degrees. Angle between quadratic step and forces= 22.26 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000197 -0.000104 0.000000 -0.000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.22677 0.00090 0.00000 -0.00834 -0.00863 0.21815 Y1 -1.39698 -0.00555 0.00000 0.01273 0.01268 -1.38430 Z1 1.05794 0.00922 0.00000 -0.01443 -0.01463 1.04331 X2 0.88820 -0.01030 0.00000 -0.03248 -0.03293 0.85526 Y2 -2.24729 0.01380 0.00000 0.05524 0.05507 -2.19222 Z2 2.90289 -0.03107 0.00000 -0.10320 -0.10340 2.79949 X3 -0.22677 -0.00090 0.00000 0.00834 0.00863 -0.21815 Y3 1.39698 0.00555 0.00000 -0.01273 -0.01268 1.38430 Z3 1.05794 0.00922 0.00000 -0.01443 -0.01463 1.04331 X4 -0.88820 0.01030 0.00000 0.03248 0.03293 -0.85526 Y4 2.24729 -0.01380 0.00000 -0.05524 -0.05507 2.19222 Z4 2.90289 -0.03107 0.00000 -0.10320 -0.10340 2.79949 X5 0.15118 0.00520 0.00000 -0.00121 -0.00061 0.15057 Y5 2.88603 -0.00439 0.00000 -0.00856 -0.00859 2.87744 Z5 -0.94312 -0.01144 0.00000 0.01375 0.01356 -0.92956 X6 -0.28347 0.00580 0.00000 0.02637 0.02739 -0.25608 Y6 4.90410 -0.01522 0.00000 -0.03979 -0.03974 4.86436 Z6 -0.75161 -0.00846 0.00000 -0.04021 -0.04041 -0.79202 X7 0.92599 -0.01689 0.00000 -0.05647 -0.05601 0.86998 Y7 2.16912 0.01518 0.00000 0.03838 0.03820 2.20733 Z7 -2.84023 0.04176 0.00000 0.14508 0.14488 -2.69535 X8 -0.15118 -0.00520 0.00000 0.00121 0.00061 -0.15057 Y8 -2.88603 0.00439 0.00000 0.00856 0.00859 -2.87744 Z8 -0.94312 -0.01144 0.00000 0.01375 0.01356 -0.92956 X9 -0.92599 0.01689 0.00000 0.05647 0.05601 -0.86998 Y9 -2.16912 -0.01518 0.00000 -0.03838 -0.03820 -2.20733 Z9 -2.84023 0.04176 0.00000 0.14508 0.14488 -2.69535 X10 0.28347 -0.00580 0.00000 -0.02637 -0.02739 0.25608 Y10 -4.90410 0.01522 0.00000 0.03979 0.03974 -4.86436 Z10 -0.75161 -0.00846 0.00000 -0.04021 -0.04041 -0.79202 Item Value Threshold Converged? Maximum Force 0.041756 0.000450 NO RMS Force 0.016637 0.000300 NO Maximum Displacement 0.144880 0.001800 NO RMS Displacement 0.054811 0.001200 NO Predicted change in Energy=-1.508559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C4H6|PCUSER|21-Mar-2011|0||# freq hf/3-21g geom=connectivity||butadieneOptFreq_nonplanar_Opt2Freq2||0,1|C,0.1200 03,-0.739251,0.559839|H,0.470014,-1.189213,1.536141|C,-0.120003,0.7392 51,0.559839|H,-0.470014,1.189213,1.536141|C,0.080003,1.527222,-0.49907 5|H,-0.150004,2.595138,-0.397736|H,0.490015,1.147851,-1.502985|C,-0.08 0003,-1.527222,-0.499075|H,-0.490015,-1.147851,-1.502985|H,0.150004,-2 .595138,-0.397736||Version=IA32W-G03RevE.01|State=1-A|HF=-154.0411506| RMSD=2.657e-009|RMSF=1.664e-002|ZeroPoint=0.0885387|Thermal=0.0923247| Dipole=0.,0.,0.0305504|DipoleDeriv=-0.1320294,-0.0804881,0.1646729,-0. 0223693,0.1699048,-0.060048,0.1189583,-0.2123348,0.0582078,0.1351619,0 .0525256,-0.0671624,0.0330419,-0.012121,0.0569337,-0.0735064,0.0602128 ,-0.0732982,-0.1320294,-0.0804881,-0.1646728,-0.0223693,0.1699048,0.06 0048,-0.1189583,0.2123348,0.0582078,0.1351619,0.0525256,0.0671624,0.03 30419,-0.012121,-0.0569337,0.0735064,-0.0602128,-0.0732982,-0.2873754, -0.0756034,-0.0988711,-0.1018461,-0.0840958,0.0193888,-0.1449107,0.025 5637,-0.0070617,0.1461907,0.0695812,0.0425624,0.0453437,-0.1136997,0.0 105124,0.0479663,-0.0016621,0.0604213,0.1380521,0.0339847,0.0630948,0. 0458297,0.0400118,-0.0602257,0.0866866,-0.0214479,-0.0382691,-0.287375 3,-0.0756034,0.0988711,-0.1018461,-0.0840958,-0.0193888,0.1449107,-0.0 255636,-0.0070617,0.1380521,0.0339847,-0.0630948,0.0458297,0.0400118,0 .0602257,-0.0866866,0.0214479,-0.0382691,0.1461907,0.0695812,-0.042562 4,0.0453437,-0.1136998,-0.0105123,-0.0479663,0.0016621,0.0604213|Polar =15.1062575,-0.7516251,56.3416522,0.,-0.0000002,46.4015448|PolarDeriv= 2.8392515,6.9396035,2.2012083,3.4430329,0.9356863,-3.1961038,0.5176671 ,2.8115183,18.9485981,2.0647286,2.1916993,1.7710237,-0.884843,0.545810 4,8.6591091,-2.2694795,7.2304944,0.6619165,1.390894,-2.1229793,-1.4441 874,2.0653444,-0.5104662,2.3483125,-0.4200734,0.615715,-1.8029292,-0.7 250539,3.0541517,-2.3853791,0.7852059,-0.3343559,2.2449985,2.0936483,- 2.730611,7.9297652,-2.8392517,-6.9396041,-2.2012088,3.4430352,0.935688 6,3.1961053,-0.5176671,-2.8115184,-18.9485998,2.0647286,2.1916964,-1.7 710215,-0.8848429,0.5458102,8.6591055,2.2694805,-7.2304934,0.6619112,- 1.390894,2.1229794,1.4441873,2.0653439,-0.5104665,-2.3483128,0.4200733 ,-0.6157149,1.8029297,-0.7250539,3.0541512,2.3853786,0.7852058,-0.3343 56,2.2449992,-2.0936486,2.7306109,7.9297662,2.720923,7.2298186,4.16202 81,-3.8167554,-0.14202,-2.4600265,0.5614234,3.0963773,5.4054646,-2.066 3164,-3.147759,3.1478497,1.175268,0.4516238,-10.8207739,-1.7937758,6.1 876491,-1.1590238,-1.342411,1.8758407,-2.0965043,0.3641742,-0.1127532, 0.3796904,0.3036701,-1.3135378,11.3292773,0.082501,-0.4239726,0.344687 6,-0.1118657,-0.2348965,0.49904,0.2867642,1.9828642,-0.7331767,1.95799 67,-1.0245492,0.0121326,-2.0557971,-0.170448,1.7687962,-0.6124123,0.29 83254,0.943862,0.644141,-1.6741173,-0.9443873,-0.9637652,-0.4281813,-0 .5823716,2.3356147,0.2670785,-6.6994784,-2.7209228,-7.2298182,-4.16202 59,-3.8167548,-0.1420194,2.460025,-0.5614233,-3.0963774,-5.4054649,-2. 0663164,-3.147761,-3.1478507,1.175268,0.4516237,-10.8207747,1.7937749, -6.1876503,-1.1590272,-1.9579967,1.0245492,-0.0121335,-2.0557971,-0.17 04482,-1.7687956,0.6124123,-0.2983253,-0.9438607,0.6441406,-1.6741175, 0.9443862,-0.9637652,-0.4281817,-0.5823733,-2.3356146,-0.2670782,-6.69 94779,1.3424111,-1.8758407,2.0965036,0.3641743,-0.1127535,-0.3796907,- 0.30367,1.3135378,-11.3292771,0.0825012,-0.4239726,-0.3446872,-0.11186 57,-0.2348966,0.49904,-0.2867642,-1.9828642,-0.7331767|HyperPolar=-0.0 000004,-0.0000003,0.0000085,-0.000013,-1.4688199,-10.508982,13.2541876 ,0.0000038,-0.0000035,11.530345|PG=C02 [X(C4H6)]|NImag=0||0.22893885,- 0.02157259,0.64263411,0.12628581,0.15714550,0.74724354,-0.07989173,0.0 2744409,-0.04878391,0.06716372,0.02778863,-0.10531339,0.06315040,-0.02 990910,0.11101828,-0.05062885,0.05802656,-0.20794112,0.06262978,-0.066 67137,0.22666139,-0.08955722,0.02135685,-0.00299369,0.00327008,0.00918 010,0.00078126,0.22893885,0.02135685,-0.20024379,0.00109468,-0.0009516 4,-0.01038170,-0.00198109,-0.02157259,0.64263411,0.00299369,-0.0010946 8,-0.12101203,-0.00473371,0.03085591,0.00242239,-0.12628581,-0.1571455 0,0.74724354,0.00327008,-0.00095164,0.00473371,-0.00002203,-0.00013108 ,-0.00006146,-0.07989173,0.02744409,0.04878391,0.06716372,0.00918010,- 0.01038170,-0.03085591,-0.00013108,0.00028652,0.00098457,0.02778863,-0 .10531339,-0.06315040,-0.02990910,0.11101828,-0.00078126,0.00198109,0. 00242239,0.00006146,-0.00098457,0.00077862,0.05062885,-0.05802656,-0.2 0794112,-0.06262978,0.06667137,0.22666139,0.01013583,0.00552500,-0.004 03203,0.00036927,0.00196118,-0.00082546,-0.09175767,-0.03052489,0.0709 5756,0.00607544,-0.00706202,0.01120377,0.22435853,-0.00474522,-0.03241 358,0.03139423,0.00156359,-0.00503849,-0.00044844,-0.03178903,-0.28665 289,0.21328906,0.00255690,0.01049728,-0.01378232,-0.04523018,0.7206414 7,-0.00197076,0.01131793,0.00916338,-0.00021431,-0.00267342,0.00077801 ,0.07094681,0.20408470,-0.41107208,0.00788403,0.02118045,-0.02189046,- 0.14031791,-0.16482349,0.68706184,0.01192389,0.00268589,0.00601776,-0. 00013431,-0.00161443,-0.00005740,0.00918618,-0.00747168,0.00145526,-0. 00793005,-0.00164085,-0.00240347,-0.06512986,0.05712535,0.00941390,0.0 5155439,0.00131910,0.00089241,0.00438864,-0.00001042,-0.00120724,0.000 01729,0.00686951,-0.02093059,-0.00528141,-0.00187667,0.00108638,0.0001 5047,0.05249674,-0.30782126,-0.01738443,-0.05984383,0.33186591,0.00484 512,0.00202693,-0.00228464,-0.00038252,0.00066097,-0.00005808,-0.00439 081,0.03469992,0.00443897,-0.00302023,-0.00002351,0.00024456,0.0121392 7,-0.03063017,-0.07281791,-0.01413550,0.01705583,0.06953553,-0.0072086 6,-0.00306603,-0.00373333,0.00032661,0.00054020,-0.00024356,0.00496047 ,0.00657499,0.00508150,0.01077300,0.00088738,0.00279401,-0.08343054,0. 02051168,0.05382700,0.00158626,0.00102433,0.00538651,0.07247735,-0.001 47762,0.00033262,-0.00037479,-0.00000322,0.00034536,-0.00014220,-0.006 92971,0.01207681,0.01793509,0.00131754,-0.00129300,0.00341718,0.023439 00,-0.09861939,-0.04624131,0.00920249,-0.00438722,-0.02442638,-0.02479 738,0.09328987,-0.00290143,-0.00283300,-0.00048899,0.00004464,0.000306 07,0.00002381,0.01128633,-0.01221428,-0.02046942,0.00375763,0.00348703 ,-0.00101912,0.05101102,-0.03941928,-0.18783338,0.00047879,0.00105983, 0.00061128,-0.06385263,0.04951811,0.20751500,-0.09175767,-0.03052489,- 0.07095756,0.00607544,-0.00706202,-0.01120377,0.01013583,0.00552500,0. 00403203,0.00036927,0.00196118,0.00082546,-0.00052701,-0.00032481,0.00 122298,-0.00054851,-0.00003386,-0.00065110,0.00045451,-0.00024616,-0.0 0043567,0.22435853,-0.03178903,-0.28665289,-0.21328906,0.00255690,0.01 049728,0.01378232,-0.00474522,-0.03241358,-0.03139423,0.00156359,-0.00 503849,0.00044844,-0.00032481,-0.00025933,-0.00513597,0.00143755,0.000 46030,0.00049801,-0.00110582,-0.00079412,0.00021756,-0.04523018,0.7206 4147,-0.07094681,-0.20408470,-0.41107208,-0.00788403,-0.02118045,-0.02 189046,0.00197076,-0.01131793,0.00916338,0.00021431,0.00267342,0.00077 801,-0.00122298,0.00513597,-0.00377194,-0.00103970,-0.00000378,-0.0004 4987,0.00183145,0.00032825,0.00083238,0.14031791,0.16482349,0.68706184 ,0.00496047,0.00657499,-0.00508150,0.01077300,0.00088738,-0.00279401,- 0.00720866,-0.00306603,0.00373333,0.00032661,0.00054020,0.00024356,0.0 0045451,-0.00110582,-0.00183145,0.00010705,0.00006702,0.00054570,-0.00 004605,-0.00063637,0.00054525,-0.08343054,0.02051168,-0.05382700,0.072 47735,-0.00692971,0.01207681,-0.01793509,0.00131754,-0.00129300,-0.003 41718,-0.00147762,0.00033262,0.00037479,-0.00000322,0.00034536,0.00014 220,-0.00024616,-0.00079412,-0.00032825,0.00013144,0.00013383,0.000137 87,-0.00063637,-0.00108476,-0.00012392,0.02343900,-0.09861939,0.046241 31,-0.02479738,0.09328987,-0.01128633,0.01221428,-0.02046942,-0.003757 63,-0.00348703,-0.00101912,0.00290143,0.00283300,-0.00048899,-0.000044 64,-0.00030607,0.00002381,0.00043567,-0.00021756,0.00083238,-0.0000660 7,-0.00000188,0.00028595,-0.00054525,0.00012392,0.00054248,-0.05101102 ,0.03941928,-0.18783338,0.06385263,-0.04951811,0.20751500,0.00918618,- 0.00747168,-0.00145526,-0.00793005,-0.00164085,0.00240347,0.01192389,0 .00268589,-0.00601776,-0.00013431,-0.00161443,0.00005740,-0.00054851,0 .00143755,0.00103970,-0.00061504,-0.00001192,-0.00033643,0.00010705,0. 00013144,0.00006607,-0.06512986,0.05712535,-0.00941390,0.00158626,0.00 920249,-0.00047879,0.05155439,0.00686951,-0.02093059,0.00528141,-0.001 87667,0.00108638,-0.00015047,0.00131910,0.00089241,-0.00438864,-0.0000 1042,-0.00120724,-0.00001729,-0.00003386,0.00046030,0.00000378,-0.0000 1192,-0.00009251,0.00000054,0.00006702,0.00013383,0.00000188,0.0524967 4,-0.30782126,0.01738443,0.00102433,-0.00438722,-0.00105983,-0.0598438 3,0.33186591,0.00439081,-0.03469992,0.00443897,0.00302023,0.00002351,0 .00024456,-0.00484512,-0.00202693,-0.00228464,0.00038252,-0.00066097,- 0.00005808,0.00065110,-0.00049801,-0.00044987,0.00033643,-0.00000054,0 .00049421,-0.00054570,-0.00013787,0.00028595,-0.01213927,0.03063017,-0 .07281791,-0.00538651,0.02442638,0.00061128,0.01413550,-0.01705583,0.0 6953553||-0.00090117,0.00554922,-0.00921704,0.01030064,-0.01379514,0.0 3107246,0.00090117,-0.00554922,-0.00921704,-0.01030064,0.01379514,0.03 107246,-0.00519775,0.00439400,0.01143668,-0.00580064,0.01521907,0.0084 6390,0.01688937,-0.01518154,-0.04175600,0.00519775,-0.00439400,0.01143 668,-0.01688937,0.01518154,-0.04175600,0.00580064,-0.01521907,0.008463 90|||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 15:31:14 2011.