Entering Link 1 = C:\G03W\l1.exe PID= 972. 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 24-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Starting materials\ETHYLENE_B3LYP_OPT.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,26=3,38=1,57=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//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(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=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.66298 H 0. 0.92407 1.25652 H 0. -0.92407 1.25652 C 0. 0. -0.66298 H 0. -0.92407 -1.25652 H 0. 0.92407 -1.25652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.326 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5732 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7134 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.7134 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.7134 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7134 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5732 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662975 2 1 0 0.000000 0.924073 1.256524 3 1 0 0.000000 -0.924073 1.256524 4 6 0 0.000000 0.000000 -0.662975 5 1 0 0.000000 -0.924073 -1.256524 6 1 0 0.000000 0.924073 -1.256524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098277 0.000000 3 H 1.098277 1.848146 0.000000 4 C 1.325950 2.130349 2.130349 0.000000 5 H 2.130349 3.119464 2.513048 1.098277 0.000000 6 H 2.130349 2.513048 3.119464 1.098277 1.848146 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662975 2 1 0 0.000000 0.924073 1.256524 3 1 0 0.000000 -0.924073 1.256524 4 6 0 0.000000 0.000000 -0.662975 5 1 0 0.000000 -0.924073 -1.256524 6 1 0 0.000000 0.924073 -1.256524 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8113053 29.8798805 24.8269558 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U 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 33.2258050126 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 NBFU= 10 1 3 5 1 10 5 3 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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. 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= 2021122. 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) = -78.5870257895 A.U. after 9 cycles Convg = 0.3875D-08 -V/T = 2.0111 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18655 -10.18562 -0.75441 -0.57581 -0.46028 Alpha occ. eigenvalues -- -0.41969 -0.34893 -0.26786 Alpha virt. eigenvalues -- 0.01951 0.12175 0.13484 0.15277 0.24295 Alpha virt. eigenvalues -- 0.33613 0.48015 0.54715 0.56664 0.63686 Alpha virt. eigenvalues -- 0.65913 0.70050 0.83920 0.86472 0.92644 Alpha virt. eigenvalues -- 0.93488 1.10733 1.19673 1.46347 1.54524 Alpha virt. eigenvalues -- 1.83690 1.87700 1.97788 2.08825 2.26477 Alpha virt. eigenvalues -- 2.39041 2.70952 2.71088 4.09452 4.24094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913513 0.375699 0.375699 0.688589 -0.034783 -0.034783 2 H 0.375699 0.565042 -0.044462 -0.034783 0.004935 -0.008398 3 H 0.375699 -0.044462 0.565042 -0.034783 -0.008398 0.004935 4 C 0.688589 -0.034783 -0.034783 4.913513 0.375699 0.375699 5 H -0.034783 0.004935 -0.008398 0.375699 0.565042 -0.044462 6 H -0.034783 -0.008398 0.004935 0.375699 -0.044462 0.565042 Mulliken atomic charges: 1 1 C -0.283934 2 H 0.141967 3 H 0.141967 4 C -0.283934 5 H 0.141967 6 H 0.141967 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.7222 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= -15.0603 YY= -12.2123 ZZ= -11.9172 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9971 YY= 0.8510 ZZ= 1.1461 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 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= -15.6019 YYYY= -26.5381 ZZZZ= -67.0968 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5817 XXZZ= -14.7377 YYZZ= -13.3564 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322580501259D+01 E-N=-2.478012283545D+02 KE= 7.772484995911D+01 Symmetry AG KE= 3.738279213688D+01 Symmetry B1G KE= 3.021067463629D-34 Symmetry B2G KE= 3.908094085689D-33 Symmetry B3G KE= 2.070962327668D+00 Symmetry AU KE= 3.443516358732D-34 Symmetry B1U KE= 3.430920051684D+01 Symmetry B2U KE= 1.869646154166D+00 Symmetry B3U KE= 2.092248823550D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.014769992 2 1 0.000000000 -0.004592418 -0.005518772 3 1 0.000000000 0.004592418 -0.005518772 4 6 0.000000000 0.000000000 -0.014769992 5 1 0.000000000 0.004592418 0.005518772 6 1 0.000000000 -0.004592418 0.005518772 ------------------------------------------------------------------- Cartesian Forces: Max 0.014769992 RMS 0.005974454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006846537 RMS 0.003900978 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 -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33873 R2 0.00000 0.33873 R3 0.00000 0.00000 0.60473 R4 0.00000 0.00000 0.00000 0.33873 R5 0.00000 0.00000 0.00000 0.00000 0.33873 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.16000 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 Eigenvalues --- 0.03068 0.03068 0.03068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33873 Eigenvalues --- 0.33873 0.604731000.000001000.000001000.00000 RFO step: Lambda=-7.42257262D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01291060 RMS(Int)= 0.00009264 Iteration 2 RMS(Cart)= 0.00010416 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07544 -0.00685 0.00000 -0.02017 -0.02017 2.05527 R2 2.07544 -0.00685 0.00000 -0.02017 -0.02017 2.05527 R3 2.50568 0.00373 0.00000 0.00616 0.00616 2.51185 R4 2.07544 -0.00685 0.00000 -0.02017 -0.02017 2.05527 R5 2.07544 -0.00685 0.00000 -0.02017 -0.02017 2.05527 A1 1.99968 0.00299 0.00000 0.01861 0.01861 2.01829 A2 2.14175 -0.00150 0.00000 -0.00930 -0.00930 2.13245 A3 2.14175 -0.00150 0.00000 -0.00930 -0.00930 2.13245 A4 2.14175 -0.00150 0.00000 -0.00930 -0.00930 2.13245 A5 2.14175 -0.00150 0.00000 -0.00930 -0.00930 2.13245 A6 1.99968 0.00299 0.00000 0.01861 0.01861 2.01829 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 0.006847 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.023952 0.001800 NO RMS Displacement 0.012894 0.001200 NO Predicted change in Energy=-3.721347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.664606 2 1 0 0.000000 0.920522 1.243849 3 1 0 0.000000 -0.920522 1.243849 4 6 0 0.000000 0.000000 -0.664606 5 1 0 0.000000 -0.920522 -1.243849 6 1 0 0.000000 0.920522 -1.243849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087604 0.000000 3 H 1.087604 1.841043 0.000000 4 C 1.329212 2.118858 2.118858 0.000000 5 H 2.118858 3.094848 2.487698 1.087604 0.000000 6 H 2.118858 2.487698 3.094848 1.087604 1.841043 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.664606 2 1 0 0.000000 0.920522 1.243849 3 1 0 0.000000 -0.920522 1.243849 4 6 0 0.000000 0.000000 -0.664606 5 1 0 0.000000 -0.920522 -1.243849 6 1 0 0.000000 0.920522 -1.243849 --------------------------------------------------------------------- Rotational constants (GHZ): 147.9462491 30.0143763 24.9522296 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U 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 33.3455466556 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 NBFU= 10 1 3 5 1 10 5 3 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) 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= 2021122. 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) = -78.5874360832 A.U. after 8 cycles Convg = 0.7942D-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 0.000000000 0.000000000 0.002865607 2 1 0.000000000 0.000508861 -0.000721953 3 1 0.000000000 -0.000508861 -0.000721953 4 6 0.000000000 0.000000000 -0.002865607 5 1 0.000000000 -0.000508861 0.000721953 6 1 0.000000000 0.000508861 0.000721953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865607 RMS 0.001042007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001421702 RMS 0.000653796 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= 1.10D+00 RLast= 5.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34662 R2 0.00789 0.34662 R3 0.01062 0.01062 0.59392 R4 0.00789 0.00789 0.01062 0.34662 R5 0.00789 0.00789 0.01062 0.00789 0.34662 A1 0.00913 0.00913 -0.00884 0.00913 0.00913 A2 -0.00457 -0.00457 0.00442 -0.00457 -0.00457 A3 -0.00457 -0.00457 0.00442 -0.00457 -0.00457 A4 -0.00457 -0.00457 0.00442 -0.00457 -0.00457 A5 -0.00457 -0.00457 0.00442 -0.00457 -0.00457 A6 0.00913 0.00913 -0.00884 0.00913 0.00913 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 0.15277 A2 0.00361 0.15819 A3 0.00361 -0.00181 0.15819 A4 0.00361 -0.00181 -0.00181 0.15819 A5 0.00361 -0.00181 -0.00181 -0.00181 0.15819 A6 -0.00723 0.00361 0.00361 0.00361 0.00361 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 0.15277 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 Eigenvalues --- 0.03068 0.03068 0.03068 0.13337 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33873 Eigenvalues --- 0.37290 0.596261000.000001000.000001000.00000 RFO step: Lambda=-2.85987599D-05. Quartic linear search produced a step of 0.10519. Iteration 1 RMS(Cart)= 0.00417411 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05527 0.00005 -0.00212 0.00154 -0.00058 2.05469 R2 2.05527 0.00005 -0.00212 0.00154 -0.00058 2.05469 R3 2.51185 0.00142 0.00065 0.00218 0.00283 2.51467 R4 2.05527 0.00005 -0.00212 0.00154 -0.00058 2.05469 R5 2.05527 0.00005 -0.00212 0.00154 -0.00058 2.05469 A1 2.01829 0.00121 0.00196 0.00701 0.00897 2.02725 A2 2.13245 -0.00060 -0.00098 -0.00351 -0.00448 2.12797 A3 2.13245 -0.00060 -0.00098 -0.00351 -0.00448 2.12797 A4 2.13245 -0.00060 -0.00098 -0.00351 -0.00448 2.12797 A5 2.13245 -0.00060 -0.00098 -0.00351 -0.00448 2.12797 A6 2.01829 0.00121 0.00196 0.00701 0.00897 2.02725 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 0.001422 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.006704 0.001800 NO RMS Displacement 0.004173 0.001200 NO Predicted change in Energy=-1.843180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665354 2 1 0 0.000000 0.922850 1.240302 3 1 0 0.000000 -0.922850 1.240302 4 6 0 0.000000 0.000000 -0.665354 5 1 0 0.000000 -0.922850 -1.240302 6 1 0 0.000000 0.922850 -1.240302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087298 0.000000 3 H 1.087298 1.845700 0.000000 4 C 1.330709 2.117351 2.117351 0.000000 5 H 2.117351 3.091925 2.480603 1.087298 0.000000 6 H 2.117351 2.480603 3.091925 1.087298 1.845700 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665354 2 1 0 0.000000 0.922850 1.240302 3 1 0 0.000000 -0.922850 1.240302 4 6 0 0.000000 0.000000 -0.665354 5 1 0 0.000000 -0.922850 -1.240302 6 1 0 0.000000 0.922850 -1.240302 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2006926 30.0351468 24.9452618 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U 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 33.3370767366 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 NBFU= 10 1 3 5 1 10 5 3 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) 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= 2021122. SCF Done: E(RB+HF-LYP) = -78.5874574535 A.U. after 6 cycles Convg = 0.3255D-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 0.000000000 0.000000000 0.000292243 2 1 0.000000000 0.000217963 -0.000062818 3 1 0.000000000 -0.000217963 -0.000062818 4 6 0.000000000 0.000000000 -0.000292243 5 1 0.000000000 -0.000217963 0.000062818 6 1 0.000000000 0.000217963 0.000062818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292243 RMS 0.000144650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230911 RMS 0.000136593 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.16D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34990 R2 0.01116 0.34990 R3 0.00331 0.00331 0.59041 R4 0.01116 0.01116 0.00331 0.34990 R5 0.01116 0.01116 0.00331 0.01116 0.34990 A1 0.00398 0.00398 -0.01512 0.00398 0.00398 A2 -0.00199 -0.00199 0.00756 -0.00199 -0.00199 A3 -0.00199 -0.00199 0.00756 -0.00199 -0.00199 A4 -0.00199 -0.00199 0.00756 -0.00199 -0.00199 A5 -0.00199 -0.00199 0.00756 -0.00199 -0.00199 A6 0.00398 0.00398 -0.01512 0.00398 0.00398 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 0.14493 A2 0.00753 0.15623 A3 0.00753 -0.00377 0.15623 A4 0.00753 -0.00377 -0.00377 0.15623 A5 0.00753 -0.00377 -0.00377 -0.00377 0.15623 A6 -0.01507 0.00753 0.00753 0.00753 0.00753 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 0.14493 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 Eigenvalues --- 0.03068 0.03068 0.03068 0.11263 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33873 Eigenvalues --- 0.38396 0.592011000.000001000.000001000.00000 RFO step: Lambda=-3.40526327D-07. Quartic linear search produced a step of 0.21099. Iteration 1 RMS(Cart)= 0.00101087 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 R2 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 R3 2.51467 0.00017 0.00060 -0.00017 0.00043 2.51511 R4 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 R5 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 A1 2.02725 0.00023 0.00189 0.00014 0.00203 2.02928 A2 2.12797 -0.00012 -0.00095 -0.00007 -0.00101 2.12695 A3 2.12797 -0.00012 -0.00095 -0.00007 -0.00101 2.12695 A4 2.12797 -0.00012 -0.00095 -0.00007 -0.00101 2.12695 A5 2.12797 -0.00012 -0.00095 -0.00007 -0.00101 2.12695 A6 2.02725 0.00023 0.00189 0.00014 0.00203 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 0.000231 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.001380 0.001800 YES RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-8.362596D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.3307 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0873 -DE/DX = 0.0002 ! ! R5 R(4,6) 1.0873 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 116.1531 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 121.9234 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.9234 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 121.9234 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 121.9234 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 116.1531 -DE/DX = 0.0002 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665354 2 1 0 0.000000 0.922850 1.240302 3 1 0 0.000000 -0.922850 1.240302 4 6 0 0.000000 0.000000 -0.665354 5 1 0 0.000000 -0.922850 -1.240302 6 1 0 0.000000 0.922850 -1.240302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087298 0.000000 3 H 1.087298 1.845700 0.000000 4 C 1.330709 2.117351 2.117351 0.000000 5 H 2.117351 3.091925 2.480603 1.087298 0.000000 6 H 2.117351 2.480603 3.091925 1.087298 1.845700 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665354 2 1 0 0.000000 0.922850 1.240302 3 1 0 0.000000 -0.922850 1.240302 4 6 0 0.000000 0.000000 -0.665354 5 1 0 0.000000 -0.922850 -1.240302 6 1 0 0.000000 0.922850 -1.240302 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2006926 30.0351468 24.9452618 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18424 -10.18335 -0.75478 -0.57750 -0.46454 Alpha occ. eigenvalues -- -0.41669 -0.35310 -0.26667 Alpha virt. eigenvalues -- 0.01881 0.12256 0.14023 0.15756 0.24412 Alpha virt. eigenvalues -- 0.33263 0.48036 0.54844 0.56812 0.63728 Alpha virt. eigenvalues -- 0.65547 0.69906 0.84752 0.87228 0.93210 Alpha virt. eigenvalues -- 0.94147 1.10576 1.21452 1.46273 1.54514 Alpha virt. eigenvalues -- 1.83302 1.89013 1.98849 2.08811 2.28491 Alpha virt. eigenvalues -- 2.38639 2.70331 2.70552 4.09706 4.24638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913940 0.377544 0.377544 0.687343 -0.035439 -0.035439 2 H 0.377544 0.562429 -0.043701 -0.035439 0.005142 -0.008721 3 H 0.377544 -0.043701 0.562429 -0.035439 -0.008721 0.005142 4 C 0.687343 -0.035439 -0.035439 4.913940 0.377544 0.377544 5 H -0.035439 0.005142 -0.008721 0.377544 0.562429 -0.043701 6 H -0.035439 -0.008721 0.005142 0.377544 -0.043701 0.562429 Mulliken atomic charges: 1 1 C -0.285492 2 H 0.142746 3 H 0.142746 4 C -0.285492 5 H 0.142746 6 H 0.142746 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.2117 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= -15.0296 YY= -12.1241 ZZ= -11.9889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9820 YY= 0.9234 ZZ= 1.0586 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 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= -15.5752 YYYY= -26.1667 ZZZZ= -66.7108 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5180 XXZZ= -14.5842 YYZZ= -13.2627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333707673665D+01 E-N=-2.480604134995D+02 KE= 7.777152879923D+01 Symmetry AG KE= 3.738238241780D+01 Symmetry B1G KE= 3.037905602442D-34 Symmetry B2G KE= 5.588655813017D-33 Symmetry B3G KE= 2.094634040126D+00 Symmetry AU KE= 3.439443499266D-34 Symmetry B1U KE= 3.432887780558D+01 Symmetry B2U KE= 1.878899450106D+00 Symmetry B3U KE= 2.086735085619D+00 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C2H4|PCUSER|24-Mar-2011|0||# opt b3l yp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.,0.,0.6653 54283|H,0.,0.9228499741,1.2403015378|H,0.,-0.9228499741,1.2403015378|C ,0.,0.,-0.665354283|H,0.,-0.9228499741,-1.2403015378|H,0.,0.9228499741 ,-1.2403015378||Version=IA32W-G03RevE.01|State=1-AG|HF=-78.5874575|RMS D=3.255e-009|RMSF=1.447e-004|Thermal=0.|Dipole=0.,0.,0.|PG=D02H [C2"(C 1.C1),SG(H4)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 19:38:36 2011.