Entering Link 1 = C:\G03W\l1.exe PID= 3784. 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 24-Mar-2011 ****************************************** %mem=500MB %chk=H:\COMP_MODULE_3\DIELSALDER\Butadiene\SKIE\ETHYLENE_OPT_FREQ_DFT_kga08_SKIE .chk ---------------------------------------------------------------- # opt=calcfc freq=readisotopes rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/10=4,14=-1,18=20,26=3,38=1,57=2,88=2/1,3; 2/9=110,17=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; 4/7=1/1; 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=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,88=2/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,88=2/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- ETHYLENE_OPT_FREQ_DFT_kga08_SKIE -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66296 0. 0. C 0.66296 0. 0. H -1.25654 -0.92404 0. H -1.25657 0.92402 0.00002 H 1.25654 0.92404 0.00002 H 1.25657 -0.92402 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.716 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7179 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.716 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.7179 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5661 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9989 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0017 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0002 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9996 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256544 -0.924037 -0.000001 4 1 0 -1.256573 0.924015 0.000020 5 1 0 1.256544 0.924037 0.000017 6 1 0 1.256573 -0.924015 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098266 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098266 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 0.000000 2 6 0 0.662958 0.000000 0.000000 3 1 0 -1.256544 -0.924037 0.000000 4 1 0 -1.256573 0.924015 0.000020 5 1 0 1.256544 0.924037 0.000017 6 1 0 1.256573 -0.924015 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 100.1686927 25.1542503 20.1054038 Standard basis: 6-31G(d) (6D, 7F) There are 38 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2263272269 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 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) 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) 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= 2021009. 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) = -78.5870250285 A.U. after 9 cycles Convg = 0.3880D-08 -V/T = 2.0111 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1095245. There are 21 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. 17 vectors were produced by pass 3. 4 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. Isotropic polarizability for W= 0.000000 20.18 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18562 -0.75441 -0.57582 -0.46027 Alpha occ. eigenvalues -- -0.41971 -0.34892 -0.26787 Alpha virt. eigenvalues -- 0.01952 0.12176 0.13484 0.15277 0.24296 Alpha virt. eigenvalues -- 0.33615 0.48015 0.54715 0.56662 0.63686 Alpha virt. eigenvalues -- 0.65915 0.70051 0.83919 0.86473 0.92647 Alpha virt. eigenvalues -- 0.93491 1.10735 1.19666 1.46348 1.54523 Alpha virt. eigenvalues -- 1.83692 1.87698 1.97792 2.08826 2.26475 Alpha virt. eigenvalues -- 2.39044 2.70964 2.71092 4.09454 4.24094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913483 0.688614 0.375699 0.375699 -0.034781 -0.034780 2 C 0.688614 4.913483 -0.034781 -0.034780 0.375699 0.375699 3 H 0.375699 -0.034781 0.565052 -0.044472 0.004935 -0.008399 4 H 0.375699 -0.034780 -0.044472 0.565047 -0.008399 0.004935 5 H -0.034781 0.375699 0.004935 -0.008399 0.565052 -0.044472 6 H -0.034780 0.375699 -0.008399 0.004935 -0.044472 0.565047 Mulliken atomic charges: 1 1 C -0.283934 2 C -0.283934 3 H 0.141966 4 H 0.141968 5 H 0.141966 6 H 0.141968 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.033458 2 C -0.033458 3 H 0.016726 4 H 0.016732 5 H 0.016726 6 H 0.016732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.7210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9167 YY= -12.2126 ZZ= -15.0602 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1464 YY= 0.8505 ZZ= -1.9970 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.0946 YYYY= -26.5375 ZZZZ= -15.6016 XXXY= -0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -13.3565 XXZZ= -14.7375 YYZZ= -7.5814 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322632722692D+01 E-N=-2.478023699772D+02 KE= 7.772500093543D+01 Exact polarizability: 31.282 0.000 20.745 0.000 0.000 8.510 Approx polarizability: 47.170 0.000 25.731 0.000 0.000 11.004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014812625 -0.000005738 0.000001584 2 6 0.014812625 0.000005738 -0.000000951 3 1 0.005521551 0.004580008 -0.000000984 4 1 0.005523087 -0.004577908 -0.000000068 5 1 -0.005521551 -0.004580008 -0.000000408 6 1 -0.005523087 0.004577908 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.014812625 RMS 0.005984606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006837697 RMS 0.003901005 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66618 R2 0.00728 0.33868 R3 0.00727 0.00334 0.33869 R4 0.00728 -0.00044 0.00074 0.33868 R5 0.00727 0.00074 -0.00044 0.00334 0.33869 A1 0.01052 0.00440 -0.01188 0.00433 -0.00340 A2 0.01052 -0.01188 0.00440 -0.00340 0.00433 A3 -0.02105 0.00748 0.00748 -0.00093 -0.00093 A4 0.01052 0.00433 -0.00340 0.00440 -0.01188 A5 0.01052 -0.00340 0.00433 -0.01188 0.00440 A6 -0.02105 -0.00093 -0.00093 0.00748 0.00748 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08120 A2 -0.04357 0.08120 A3 -0.03764 -0.03763 0.07527 A4 0.01025 -0.00892 -0.00134 0.08120 A5 -0.00892 0.01025 -0.00134 -0.04357 0.08120 A6 -0.00134 -0.00134 0.00267 -0.03764 -0.03763 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07527 D1 0.00000 0.03127 D2 0.00000 0.00827 0.02441 D3 0.00000 0.00827 -0.00787 0.02441 D4 0.00000 -0.01473 0.00827 0.00827 0.03126 Eigenvalues --- 0.03228 0.03308 0.04599 0.10529 0.10799 Eigenvalues --- 0.11384 0.14095 0.33683 0.33715 0.34241 Eigenvalues --- 0.34264 0.669171000.000001000.000001000.00000 RFO step: Lambda=-8.74612175D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01680780 RMS(Int)= 0.00017535 Iteration 2 RMS(Cart)= 0.00018982 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00377 0.00000 0.00936 0.00936 2.51497 R2 2.07542 -0.00684 0.00000 -0.02097 -0.02097 2.05445 R3 2.07542 -0.00684 0.00000 -0.02096 -0.02096 2.05445 R4 2.07542 -0.00684 0.00000 -0.02097 -0.02097 2.05445 R5 2.07542 -0.00684 0.00000 -0.02096 -0.02096 2.05445 A1 2.14180 -0.00150 0.00000 -0.01474 -0.01474 2.12706 A2 2.14183 -0.00150 0.00000 -0.01477 -0.01477 2.12706 A3 1.99956 0.00300 0.00000 0.02951 0.02951 2.02907 A4 2.14180 -0.00150 0.00000 -0.01474 -0.01474 2.12706 A5 2.14183 -0.00150 0.00000 -0.01477 -0.01477 2.12706 A6 1.99956 0.00300 0.00000 0.02951 0.02951 2.02907 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.006838 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.032288 0.001800 NO RMS Displacement 0.016772 0.001200 NO Predicted change in Energy=-4.392557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665434 -0.000007 0.000005 2 6 0 0.665434 0.000007 -0.000002 3 1 0 -1.239468 -0.923275 -0.000008 4 1 0 -1.239487 0.923250 0.000024 5 1 0 1.239468 0.923275 0.000011 6 1 0 1.239487 -0.923250 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330867 0.000000 3 H 1.087170 2.116861 0.000000 4 H 1.087171 2.116861 1.846525 0.000000 5 H 2.116861 1.087170 3.091096 2.478955 0.000000 6 H 2.116861 1.087171 2.478955 3.091095 1.846525 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665434 0.000000 -0.000004 2 6 0 0.665434 0.000000 0.000004 3 1 0 -1.239478 0.923262 0.000010 4 1 0 -1.239477 -0.923263 -0.000023 5 1 0 1.239478 -0.923262 -0.000010 6 1 0 1.239477 0.923263 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 100.3344778 25.3800547 20.2561667 Standard basis: 6-31G(d) (6D, 7F) There are 38 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3382451649 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) 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 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= 2021009. 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) = -78.5874580215 A.U. after 10 cycles Convg = 0.4237D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100909 0.000000206 -0.000000015 2 6 -0.000100909 -0.000000206 0.000000009 3 1 -0.000098021 -0.000198589 -0.000000010 4 1 -0.000097997 0.000198456 0.000000020 5 1 0.000098020 0.000198588 -0.000000008 6 1 0.000097997 -0.000198456 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198589 RMS 0.000109654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220405 RMS 0.000117153 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.86D-01 RLast= 6.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66511 R2 0.00758 0.34127 R3 0.00758 0.00593 0.34128 R4 0.00758 0.00216 0.00333 0.34127 R5 0.00758 0.00333 0.00215 0.00593 0.34128 A1 0.01081 0.00454 -0.01174 0.00447 -0.00327 A2 0.01081 -0.01174 0.00454 -0.00327 0.00447 A3 -0.02163 0.00720 0.00720 -0.00120 -0.00120 A4 0.01081 0.00447 -0.00327 0.00454 -0.01174 A5 0.01081 -0.00327 0.00447 -0.01174 0.00454 A6 -0.02163 -0.00120 -0.00120 0.00720 0.00720 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08114 A2 -0.04363 0.08114 A3 -0.03751 -0.03751 0.07503 A4 0.01019 -0.00898 -0.00121 0.08114 A5 -0.00898 0.01019 -0.00121 -0.04363 0.08114 A6 -0.00121 -0.00121 0.00243 -0.03751 -0.03751 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07503 D1 0.00000 0.03127 D2 0.00000 0.00827 0.02441 D3 0.00000 0.00827 -0.00787 0.02441 D4 0.00000 -0.01473 0.00827 0.00827 0.03126 Eigenvalues --- 0.03228 0.03308 0.04599 0.10529 0.10799 Eigenvalues --- 0.11310 0.14095 0.33683 0.33715 0.34264 Eigenvalues --- 0.35258 0.668321000.000001000.000001000.00000 RFO step: Lambda=-3.29488156D-07. Quartic linear search produced a step of -0.01648. Iteration 1 RMS(Cart)= 0.00034869 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51497 0.00010 -0.00015 0.00029 0.00014 2.51511 R2 2.05445 0.00022 0.00035 0.00027 0.00061 2.05507 R3 2.05445 0.00022 0.00035 0.00027 0.00061 2.05507 R4 2.05445 0.00022 0.00035 0.00027 0.00061 2.05507 R5 2.05445 0.00022 0.00035 0.00027 0.00061 2.05507 A1 2.12706 -0.00001 0.00024 -0.00036 -0.00012 2.12694 A2 2.12706 -0.00001 0.00024 -0.00036 -0.00012 2.12694 A3 2.02907 0.00003 -0.00049 0.00072 0.00023 2.02930 A4 2.12706 -0.00001 0.00024 -0.00036 -0.00012 2.12694 A5 2.12706 -0.00001 0.00024 -0.00036 -0.00012 2.12694 A6 2.02907 0.00003 -0.00049 0.00072 0.00023 2.02930 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.875772D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0872 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0872 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 121.8716 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8715 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2569 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8716 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8715 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2569 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665434 -0.000007 0.000005 2 6 0 0.665434 0.000007 -0.000002 3 1 0 -1.239468 -0.923275 -0.000008 4 1 0 -1.239487 0.923250 0.000024 5 1 0 1.239468 0.923275 0.000011 6 1 0 1.239487 -0.923250 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330867 0.000000 3 H 1.087170 2.116861 0.000000 4 H 1.087171 2.116861 1.846525 0.000000 5 H 2.116861 1.087170 3.091096 2.478955 0.000000 6 H 2.116861 1.087171 2.478955 3.091095 1.846525 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665434 0.000000 -0.000004 2 6 0 0.665434 0.000000 0.000004 3 1 0 -1.239478 0.923262 0.000010 4 1 0 -1.239477 -0.923263 -0.000023 5 1 0 1.239478 -0.923262 -0.000010 6 1 0 1.239477 0.923263 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 100.3344778 25.3800547 20.2561667 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18420 -10.18330 -0.75479 -0.57743 -0.46472 Alpha occ. eigenvalues -- -0.41646 -0.35325 -0.26663 Alpha virt. eigenvalues -- 0.01880 0.12246 0.14035 0.15767 0.24411 Alpha virt. eigenvalues -- 0.33242 0.48033 0.54847 0.56844 0.63730 Alpha virt. eigenvalues -- 0.65526 0.69907 0.84767 0.87240 0.93200 Alpha virt. eigenvalues -- 0.94139 1.10575 1.21570 1.46275 1.54514 Alpha virt. eigenvalues -- 1.83289 1.89047 1.98838 2.08828 2.28571 Alpha virt. eigenvalues -- 2.38630 2.70212 2.70538 4.09704 4.24647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914089 0.687204 0.377584 0.377584 -0.035487 -0.035487 2 C 0.687204 4.914089 -0.035487 -0.035487 0.377584 0.377584 3 H 0.377584 -0.035487 0.562340 -0.043595 0.005149 -0.008736 4 H 0.377584 -0.035487 -0.043595 0.562340 -0.008736 0.005149 5 H -0.035487 0.377584 0.005149 -0.008736 0.562340 -0.043595 6 H -0.035487 0.377584 -0.008736 0.005149 -0.043595 0.562340 Mulliken atomic charges: 1 1 C -0.285489 2 C -0.285489 3 H 0.142745 4 H 0.142744 5 H 0.142745 6 H 0.142744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.1989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9957 YY= -12.1186 ZZ= -15.0297 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0523 YY= 0.9294 ZZ= -1.9817 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.7087 YYYY= -26.1641 ZZZZ= -15.5760 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -13.2594 XXZZ= -14.5795 YYZZ= -7.5192 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333824516487D+01 E-N=-2.480632682940D+02 KE= 7.777192716874D+01 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C2H4|PCUSER|24-Mar-2011|0||# opt=cal cfc freq=readisotopes rb3lyp/6-31g(d) geom=connectivity||ETHYLENE_OPT_ FREQ_DFT_kga08_SKIE||0,1|C,-0.6654336508,-0.0000070003,0.0000049945|C, 0.6654336505,0.0000070003,-0.0000022136|H,-1.2394681496,-0.9232750388, -0.0000081735|H,-1.2394870416,0.9232495395,0.0000241719|H,1.2394681499 ,0.9232750387,0.0000111607|H,1.2394870417,-0.9232495395,-0.0000216899| |Version=IA32W-G03RevE.01|State=1-A|HF=-78.587458|RMSD=4.237e-009|RMSF =1.097e-004|Thermal=0.|Dipole=0.,0.,0.|PG=C01 [X(C2H4)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 14:05:41 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 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; -------------------------------- ETHYLENE_OPT_FREQ_DFT_kga08_SKIE -------------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\DIELSALDER\Butadiene\SKIE\ETHYLENE_OPT_FREQ_DFT_kga08_SKIE.chk Charge = 0 Multiplicity = 1 C,0,-0.6654336508,-0.0000070003,0.0000049945 C,0,0.6654336505,0.0000070003,-0.0000022136 H,0,-1.2394681496,-0.9232750388,-0.0000081735 H,0,-1.2394870416,0.9232495395,0.0000241719 H,0,1.2394681499,0.9232750387,0.0000111607 H,0,1.2394870417,-0.9232495395,-0.0000216899 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.8716 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8715 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.2569 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.8716 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.8715 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 116.2569 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -180.0 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 -0.665434 -0.000007 0.000005 2 6 0 0.665434 0.000007 -0.000002 3 1 0 -1.239468 -0.923275 -0.000008 4 1 0 -1.239487 0.923250 0.000024 5 1 0 1.239468 0.923275 0.000011 6 1 0 1.239487 -0.923250 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330867 0.000000 3 H 1.087170 2.116861 0.000000 4 H 1.087171 2.116861 1.846525 0.000000 5 H 2.116861 1.087170 3.091096 2.478955 0.000000 6 H 2.116861 1.087171 2.478955 3.091095 1.846525 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665434 0.000000 -0.000004 2 6 0 0.665434 0.000000 0.000004 3 1 0 -1.239478 0.923262 0.000010 4 1 0 -1.239477 -0.923263 -0.000023 5 1 0 1.239478 -0.923262 -0.000010 6 1 0 1.239477 0.923263 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 100.3344778 25.3800547 20.2561667 Standard basis: 6-31G(d) (6D, 7F) There are 38 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3382451649 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\DIELSALDER\Butadiene\SKIE\ETHYLENE_OPT_FREQ_DFT_kga08_SKIE.chk Initial guess orbital symmetries: Occupied (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) 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= 2021009. SCF Done: E(RB+HF-LYP) = -78.5874580215 A.U. after 1 cycles Convg = 0.6959D-09 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1095245. There are 21 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. 17 vectors were produced by pass 4. 5 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 95 with in-core refinement. Isotropic polarizability for W= 0.000000 19.89 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18420 -10.18330 -0.75479 -0.57743 -0.46472 Alpha occ. eigenvalues -- -0.41646 -0.35325 -0.26663 Alpha virt. eigenvalues -- 0.01880 0.12246 0.14035 0.15767 0.24411 Alpha virt. eigenvalues -- 0.33242 0.48033 0.54847 0.56844 0.63730 Alpha virt. eigenvalues -- 0.65526 0.69907 0.84767 0.87240 0.93200 Alpha virt. eigenvalues -- 0.94139 1.10575 1.21570 1.46275 1.54514 Alpha virt. eigenvalues -- 1.83289 1.89047 1.98838 2.08828 2.28571 Alpha virt. eigenvalues -- 2.38630 2.70212 2.70538 4.09704 4.24647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914089 0.687204 0.377584 0.377584 -0.035487 -0.035487 2 C 0.687204 4.914089 -0.035487 -0.035487 0.377584 0.377584 3 H 0.377584 -0.035487 0.562340 -0.043595 0.005149 -0.008736 4 H 0.377584 -0.035487 -0.043595 0.562340 -0.008736 0.005149 5 H -0.035487 0.377584 0.005149 -0.008736 0.562340 -0.043595 6 H -0.035487 0.377584 -0.008736 0.005149 -0.043595 0.562340 Mulliken atomic charges: 1 1 C -0.285489 2 C -0.285489 3 H 0.142745 4 H 0.142744 5 H 0.142745 6 H 0.142744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.041148 2 C -0.041148 3 H 0.020574 4 H 0.020574 5 H 0.020574 6 H 0.020574 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.1990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9957 YY= -12.1186 ZZ= -15.0297 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0523 YY= 0.9294 ZZ= -1.9817 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.7087 YYYY= -26.1641 ZZZZ= -15.5760 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -13.2594 XXZZ= -14.5795 YYZZ= -7.5192 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333824516487D+01 E-N=-2.480632680528D+02 KE= 7.777192705692D+01 Exact polarizability: 30.773 0.000 20.395 0.000 0.000 8.510 Approx polarizability: 46.706 0.000 25.261 0.000 0.000 11.017 Full mass-weighted force constant matrix: Low frequencies --- -51.7426 -22.4006 -17.9231 -0.0013 -0.0006 0.0003 Low frequencies --- 669.9991 777.9615 863.9384 Diagonal vibrational polarizability: 0.1138774 0.1139907 2.3526841 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 -- 669.9991 777.9614 863.9379 Red. masses -- 1.7375 2.7793 1.4474 Frc consts -- 0.4595 0.9911 0.6365 IR Inten -- 0.4604 0.0000 65.2523 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.00 0.00 0.20 0.00 0.00 0.11 2 6 -0.01 0.06 0.00 0.00 0.00 -0.20 0.00 0.00 0.11 3 1 -0.37 -0.18 0.00 0.00 0.00 0.08 0.00 0.00 -0.63 4 1 0.51 -0.25 0.00 0.00 0.00 -0.67 0.00 0.00 -0.31 5 1 -0.51 -0.25 0.00 0.00 0.00 0.67 0.00 0.00 -0.31 6 1 0.37 -0.18 0.00 0.00 0.00 -0.08 0.00 0.00 -0.63 4 5 6 A A A Frequencies -- 1009.9905 1057.7384 1258.7554 Red. masses -- 1.1639 2.8785 1.2251 Frc consts -- 0.6995 1.8975 1.1437 IR Inten -- 0.0000 0.5219 0.0795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.08 0.21 0.00 0.07 -0.01 0.00 2 6 0.00 0.00 0.08 -0.08 -0.21 0.00 -0.07 -0.01 0.00 3 1 0.00 0.00 0.70 -0.23 0.10 0.00 0.59 0.30 0.00 4 1 0.00 0.00 -0.10 0.59 -0.19 0.00 0.23 -0.08 0.00 5 1 0.00 0.00 0.10 0.59 0.19 0.00 -0.23 -0.08 0.00 6 1 0.00 0.00 -0.70 -0.23 -0.10 0.00 -0.59 0.30 0.00 7 8 9 A A A Frequencies -- 1379.9513 1656.3894 2340.4303 Red. masses -- 1.2240 4.2734 2.2741 Frc consts -- 1.3733 6.9079 7.3393 IR Inten -- 3.7791 0.1531 5.1879 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.00 0.37 -0.03 0.00 -0.06 -0.10 0.00 2 6 0.06 -0.05 0.00 -0.37 -0.03 0.00 -0.06 0.10 0.00 3 1 -0.59 -0.34 0.00 -0.20 -0.43 0.00 0.06 -0.07 0.00 4 1 -0.09 0.16 0.00 0.03 0.37 0.00 0.36 0.59 0.00 5 1 -0.09 -0.16 0.00 -0.03 0.37 0.00 0.36 -0.59 0.00 6 1 -0.59 0.34 0.00 0.20 -0.43 0.00 0.06 0.07 0.00 10 11 12 A A A Frequencies -- 2381.5511 3192.5389 3213.1037 Red. masses -- 2.4487 1.0859 1.0986 Frc consts -- 8.1829 6.5209 6.6826 IR Inten -- 7.6726 8.4945 18.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.09 0.00 0.03 -0.05 0.00 -0.04 0.05 0.00 2 6 -0.11 0.09 0.00 0.03 0.05 0.00 0.04 0.05 0.00 3 1 -0.03 0.04 0.00 -0.37 0.60 0.00 0.37 -0.60 0.00 4 1 -0.37 -0.58 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 5 1 0.37 -0.58 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 1 0.03 0.04 0.00 -0.37 -0.60 0.00 -0.37 -0.60 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 2.01410 Atom 5 has atomic number 1 and mass 2.01410 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 30.04385 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 17.98725 71.10864 89.09589 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00002 Z 0.00001 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.81529 1.21805 0.97214 Rotational constants (GHZ): 100.33448 25.38005 20.25617 Zero-point vibrational energy 118444.3 (Joules/Mol) 28.30888 (Kcal/Mol) Vibrational temperatures: 963.98 1119.31 1243.01 1453.15 1521.85 (Kelvin) 1811.07 1985.44 2383.17 3367.35 3426.52 4593.35 4622.93 Zero-point correction= 0.045113 (Hartree/Particle) Thermal correction to Energy= 0.048307 Thermal correction to Enthalpy= 0.049251 Thermal correction to Gibbs Free Energy= 0.022426 Sum of electronic and zero-point Energies= -78.542345 Sum of electronic and thermal Energies= -78.539151 Sum of electronic and thermal Enthalpies= -78.538207 Sum of electronic and thermal Free Energies= -78.565033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.313 9.105 56.459 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 19.372 Vibrational 28.535 3.143 0.953 Q Log10(Q) Ln(Q) Total Bot 0.484178D-10 -10.314995 -23.751154 Total V=0 0.272604D+11 10.435532 24.028699 Vib (Bot) 0.195748D-20 -20.708303 -47.682629 Vib (V=0) 0.110211D+01 0.042224 0.097225 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647275D+07 6.811089 15.683111 Rotational 0.382137D+04 3.582219 8.248364 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100905 0.000000206 -0.000000015 2 6 -0.000100904 -0.000000206 0.000000009 3 1 -0.000098019 -0.000198587 -0.000000010 4 1 -0.000097996 0.000198454 0.000000020 5 1 0.000098019 0.000198586 -0.000000008 6 1 0.000097996 -0.000198454 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198587 RMS 0.000109653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220402 RMS 0.000117152 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: R1 R2 R3 R4 R5 R1 0.65074 R2 0.00711 0.36150 R3 0.00711 0.00269 0.36150 R4 0.00711 -0.00042 0.00074 0.36150 R5 0.00711 0.00074 -0.00042 0.00269 0.36150 A1 0.01077 0.00437 -0.01157 0.00440 -0.00342 A2 0.01077 -0.01157 0.00437 -0.00342 0.00440 A3 -0.02153 0.00720 0.00720 -0.00098 -0.00098 A4 0.01077 0.00440 -0.00342 0.00437 -0.01157 A5 0.01077 -0.00342 0.00440 -0.01157 0.00437 A6 -0.02153 -0.00098 -0.00098 0.00720 0.00720 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08254 A2 -0.04519 0.08254 A3 -0.03734 -0.03734 0.07469 A4 0.01064 -0.00920 -0.00143 0.08254 A5 -0.00920 0.01064 -0.00143 -0.04519 0.08254 A6 -0.00143 -0.00143 0.00287 -0.03734 -0.03734 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07469 D1 0.00000 0.03199 D2 0.00000 0.00831 0.02508 D3 0.00000 0.00831 -0.00846 0.02508 D4 0.00000 -0.01537 0.00831 0.00831 0.03199 Eigenvalues --- 0.03325 0.03354 0.04736 0.10695 0.10763 Eigenvalues --- 0.11319 0.14492 0.36023 0.36030 0.36444 Eigenvalues --- 0.36464 0.653961000.000001000.000001000.00000 Angle between quadratic step and forces= 12.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033873 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51497 0.00010 0.00000 0.00014 0.00014 2.51512 R2 2.05445 0.00022 0.00000 0.00060 0.00060 2.05505 R3 2.05445 0.00022 0.00000 0.00060 0.00060 2.05505 R4 2.05445 0.00022 0.00000 0.00060 0.00060 2.05505 R5 2.05445 0.00022 0.00000 0.00060 0.00060 2.05505 A1 2.12706 -0.00001 0.00000 -0.00011 -0.00011 2.12695 A2 2.12706 -0.00001 0.00000 -0.00011 -0.00011 2.12695 A3 2.02907 0.00003 0.00000 0.00022 0.00022 2.02928 A4 2.12706 -0.00001 0.00000 -0.00011 -0.00011 2.12695 A5 2.12706 -0.00001 0.00000 -0.00011 -0.00011 2.12695 A6 2.02907 0.00003 0.00000 0.00022 0.00022 2.02928 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-2.790577D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0872 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0872 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 121.8716 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8715 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2569 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8716 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8715 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2569 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4|PCUSER|24-Mar-2011|0||#N Geom=A llCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq||ETHYLENE_OP T_FREQ_DFT_kga08_SKIE||0,1|C,-0.6654336508,-0.0000070003,0.0000049945| C,0.6654336505,0.0000070003,-0.0000022136|H,-1.2394681496,-0.923275038 8,-0.0000081735|H,-1.2394870416,0.9232495395,0.0000241719|H,1.23946814 99,0.9232750387,0.0000111607|H,1.2394870417,-0.9232495395,-0.000021689 9||Version=IA32W-G03RevE.01|State=1-A|HF=-78.587458|RMSD=6.959e-010|RM SF=1.097e-004|ZeroPoint=0.0451131|Thermal=0.0483068|Dipole=0.,0.,0.|Di poleDeriv=0.0117717,-0.0000014,-0.0000015,-0.0000014,0.1358363,0.00000 71,-0.0000014,0.0000071,-0.2710534,0.0117717,-0.0000014,-0.0000015,-0. 0000014,0.1358363,0.0000072,-0.0000015,0.0000072,-0.2710534,-0.0058843 ,-0.0588699,-0.0000003,-0.0784409,-0.0679195,-0.0000032,-0.0000007,-0. 0000033,0.1355267,-0.0058873,0.0588713,0.0000018,0.0784423,-0.0679168, -0.000004,0.0000021,-0.0000039,0.1355267,-0.0058843,-0.0588699,-0.0000 003,-0.0784409,-0.0679195,-0.0000032,-0.0000007,-0.0000033,0.1355267,- 0.0058873,0.0588713,0.0000018,0.0784423,-0.0679168,-0.000004,0.0000021 ,-0.0000039,0.1355267|Polar=30.773087,0.0001058,20.395005,-0.0001202,0 .0002098,8.5099284|PG=C01 [X(C2H4)]|NImag=0||0.88122396,0.00000284,0.6 4196838,-0.00000415,0.00000939,0.10730855,-0.58946414,-0.00000500,0.00 000293,0.88122396,-0.00000500,-0.11563763,-0.00000124,0.00000284,0.641 96838,0.00000294,-0.00000125,-0.04527781,-0.00000416,0.00000950,0.1073 0855,-0.13234451,-0.12155499,-0.00000162,-0.01353263,-0.03018727,-0.00 000044,0.13909526,-0.12525599,-0.26728688,-0.00000340,0.00166668,0.004 11854,-0.00000002,0.13689305,0.27724741,-0.00000169,-0.00000342,-0.035 99524,0.00000013,0.00000015,0.00497990,0.00000180,0.00000372,0.0240970 0,-0.13234944,0.12155749,0.00000264,-0.01353324,0.03018693,0.00000063, 0.01035604,-0.01389624,-0.00000029,0.13910077,0.12525849,-0.26728152,- 0.00000472,-0.00166703,0.00411911,0.,0.01389681,-0.01701233,-0.0000004 2,-0.13689564,0.27724151,0.00000271,-0.00000469,-0.03599531,0.00000007 ,-0.00000018,0.00497991,0.00000020,-0.00000027,0.00238328,-0.00000302, 0.00000516,0.02409706,-0.01353263,-0.03018727,-0.00000044,-0.13234451, -0.12155499,-0.00000165,-0.00503075,0.00077245,0.00000011,0.00145659,0 .00017995,-0.00000005,0.13909526,0.00166668,0.00411854,-0.00000002,-0. 12525599,-0.26728688,-0.00000345,0.00077245,0.00156110,-0.00000021,-0. 00017995,0.00137217,0.00000018,0.13689305,0.27724740,0.00000014,0.0000 0015,0.00497990,-0.00000173,-0.00000347,-0.03599524,0.00000011,-0.0000 0021,0.01319922,-0.00000006,0.00000017,-0.00866416,0.00000182,0.000003 77,0.02409700,-0.01353324,0.03018693,0.00000063,-0.13234944,0.12155749 ,0.00000268,0.00145659,-0.00017995,-0.00000006,-0.00503072,-0.00077259 ,0.00000009,0.01035604,-0.01389624,-0.00000029,0.13910077,-0.00166703, 0.00411911,0.,0.12525849,-0.26728152,-0.00000478,0.00017995,0.00137217 ,0.00000018,-0.00077259,0.00156107,-0.00000020,0.01389681,-0.01701233, -0.00000042,-0.13689564,0.27724151,0.00000006,-0.00000018,0.00497991,0 .00000276,-0.00000476,-0.03599531,-0.00000005,0.00000018,-0.00866416,0 .00000008,-0.00000020,0.01319922,0.00000020,-0.00000027,0.00238328,-0. 00000306,0.00000523,0.02409706||-0.00010090,-0.00000021,0.00000001,0.0 0010090,0.00000021,0.,0.00009802,0.00019859,0.,0.00009800,-0.00019845, -0.00000002,-0.00009802,-0.00019859,0.,-0.00009800,0.00019845,0.|||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 14:06:13 2011.