Entering Link 1 = C:\G03W\l1.exe PID= 3536. 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 17-Mar-2010 ****************************************** %chk=Rachael_ethylene_B3LYP %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ # opt rb3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 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=6,11=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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- Ethylene Optimisation B3LYP --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 Variables: B1 1.09828 B2 1.09827 B3 1.32595 B4 1.09828 B5 1.09827 A1 114.57268 A2 122.71462 A3 122.71271 A4 122.71462 D1 180. D2 0. D3 180. 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) 1.3259 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) 114.5727 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7127 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.7146 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.7127 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7146 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5727 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 0.000000 2 1 0 0.000000 0.000000 1.098280 3 1 0 0.998807 0.000000 -0.456714 4 6 0 -1.115640 0.000000 -0.716578 5 1 0 -1.115640 0.000000 -1.814858 6 1 0 -2.114447 0.000000 -0.259864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098280 0.000000 3 H 1.098273 1.848140 0.000000 4 C 1.325947 2.130343 2.130356 0.000000 5 H 2.130343 3.119459 2.513055 1.098280 0.000000 6 H 2.130356 2.513055 3.119472 1.098273 1.848140 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8122148 29.8798981 24.8269939 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 60 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2258324203 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 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) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) 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= 1784547. 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) = -78.5715402232 A.U. after 9 cycles Convg = 0.4077D-08 -V/T = 2.0068 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18261 -10.18176 -0.75944 -0.57691 -0.46360 Alpha occ. eigenvalues -- -0.42363 -0.34842 -0.27024 Alpha virt. eigenvalues -- 0.01833 0.12111 0.13469 0.15186 0.24241 Alpha virt. eigenvalues -- 0.33577 0.49250 0.55264 0.58445 0.63583 Alpha virt. eigenvalues -- 0.69818 0.73483 0.86152 0.90282 0.95250 Alpha virt. eigenvalues -- 0.95394 1.13970 1.23447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923736 0.377488 0.377488 0.651885 -0.036645 -0.036643 2 H 0.377488 0.576402 -0.042353 -0.036645 0.004746 -0.008292 3 H 0.377488 -0.042353 0.576397 -0.036643 -0.008292 0.004746 4 C 0.651885 -0.036645 -0.036643 4.923736 0.377488 0.377488 5 H -0.036645 0.004746 -0.008292 0.377488 0.576402 -0.042353 6 H -0.036643 -0.008292 0.004746 0.377488 -0.042353 0.576397 Mulliken atomic charges: 1 1 C -0.257309 2 H 0.128653 3 H 0.128656 4 C -0.257309 5 H 0.128653 6 H 0.128656 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): = 82.8788 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= -12.2740 YY= -12.0054 ZZ= -15.1210 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8595 YY= 1.1281 ZZ= -1.9876 XY= -0.0001 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= -26.6963 YYYY= -67.0041 ZZZZ= -15.6283 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.4744 XXZZ= -7.5863 YYZZ= -14.7997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322583242031D+01 E-N=-2.480685212416D+02 KE= 7.804317780888D+01 Symmetry AG KE= 3.961520297488D+01 Symmetry BG KE= 4.890268527973D-33 Symmetry AU KE= 2.097257732908D+00 Symmetry BU KE= 3.633071710109D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017350076 0.000000000 0.011153764 2 1 -0.001681620 0.000000000 -0.007252659 3 1 -0.007292614 0.000000000 0.001483078 4 6 -0.017350076 0.000000000 -0.011153764 5 1 0.001681620 0.000000000 0.007252659 6 1 0.007292614 0.000000000 -0.001483078 ------------------------------------------------------------------- Cartesian Forces: Max 0.017350076 RMS 0.007718968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009957115 RMS 0.004659769 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 0.33874 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 0.33874 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 0.33874 Eigenvalues --- 0.33874 0.604731000.000001000.000001000.00000 RFO step: Lambda=-8.83994446D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01012880 RMS(Int)= 0.00007222 Iteration 2 RMS(Cart)= 0.00008407 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 2.07545 -0.00725 0.00000 -0.02136 -0.02136 2.05409 R2 2.07544 -0.00725 0.00000 -0.02134 -0.02134 2.05409 R3 2.50568 0.00996 0.00000 0.01644 0.01644 2.52212 R4 2.07545 -0.00725 0.00000 -0.02136 -0.02136 2.05409 R5 2.07544 -0.00725 0.00000 -0.02134 -0.02134 2.05409 A1 1.99967 0.00233 0.00000 0.01447 0.01447 2.01414 A2 2.14174 -0.00116 0.00000 -0.00722 -0.00722 2.13452 A3 2.14177 -0.00117 0.00000 -0.00725 -0.00725 2.13452 A4 2.14174 -0.00116 0.00000 -0.00722 -0.00722 2.13452 A5 2.14177 -0.00117 0.00000 -0.00725 -0.00725 2.13452 A6 1.99967 0.00233 0.00000 0.01447 0.01447 2.01414 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 0.009957 0.000450 NO RMS Force 0.004660 0.000300 NO Maximum Displacement 0.018735 0.001800 NO RMS Displacement 0.010127 0.001200 NO Predicted change in Energy=-4.432036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003657 0.000000 0.002356 2 1 0 -0.004203 0.000000 1.089307 3 1 0 0.988893 0.000000 -0.456807 4 6 0 -1.119297 0.000000 -0.718934 5 1 0 -1.111437 0.000000 -1.805885 6 1 0 -2.104533 0.000000 -0.259771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086979 0.000000 3 H 1.086978 1.837582 0.000000 4 C 1.334648 2.124422 2.124424 0.000000 5 H 2.124422 3.099694 2.496277 1.086979 0.000000 6 H 2.124424 2.496277 3.099696 1.086978 1.837582 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667324 0.000000 2 1 0 0.918793 1.248137 0.000000 3 1 0 -0.918789 1.248140 0.000000 4 6 0 0.000000 -0.667324 0.000000 5 1 0 -0.918793 -1.248137 0.000000 6 1 0 0.918789 -1.248140 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5041234 29.7844741 24.8087499 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 60 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2772810426 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (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= 1784547. SCF Done: E(RB+HF-LYP) = -78.5720151601 A.U. after 7 cycles Convg = 0.4095D-09 -V/T = 2.0063 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001664442 0.000000000 0.001070648 2 1 -0.000941002 0.000000000 0.000024807 3 1 -0.000368230 0.000000000 -0.000866689 4 6 -0.001664442 0.000000000 -0.001070648 5 1 0.000941002 0.000000000 -0.000024807 6 1 0.000368230 0.000000000 0.000866689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664442 RMS 0.000795089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001288540 RMS 0.000586720 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= 1.07D+00 RLast= 5.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34378 R2 0.00505 0.34380 R3 -0.00272 -0.00273 0.60295 R4 0.00505 0.00505 -0.00272 0.34378 R5 0.00505 0.00506 -0.00273 0.00505 0.34380 A1 0.00981 0.00980 -0.01408 0.00981 0.00980 A2 -0.00490 -0.00490 0.00704 -0.00490 -0.00490 A3 -0.00490 -0.00490 0.00704 -0.00490 -0.00490 A4 -0.00490 -0.00490 0.00704 -0.00490 -0.00490 A5 -0.00490 -0.00490 0.00704 -0.00490 -0.00490 A6 0.00981 0.00980 -0.01408 0.00981 0.00980 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 0.15523 A2 0.00238 0.15881 A3 0.00239 -0.00119 0.15880 A4 0.00238 -0.00119 -0.00119 0.15881 A5 0.00239 -0.00119 -0.00120 -0.00119 0.15880 A6 -0.00477 0.00238 0.00239 0.00238 0.00239 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 0.15523 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 0.13925 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33874 Eigenvalues --- 0.36388 0.604461000.000001000.000001000.00000 RFO step: Lambda=-3.11816671D-05. Quartic linear search produced a step of 0.07142. Iteration 1 RMS(Cart)= 0.00454108 RMS(Int)= 0.00001101 Iteration 2 RMS(Cart)= 0.00001101 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 2.05409 0.00003 -0.00153 0.00091 -0.00062 2.05348 R2 2.05409 0.00003 -0.00152 0.00091 -0.00062 2.05348 R3 2.52212 0.00042 0.00117 0.00014 0.00131 2.52343 R4 2.05409 0.00003 -0.00153 0.00091 -0.00062 2.05348 R5 2.05409 0.00003 -0.00152 0.00091 -0.00062 2.05348 A1 2.01414 0.00129 0.00103 0.00805 0.00909 2.02323 A2 2.13452 -0.00064 -0.00052 -0.00403 -0.00454 2.12998 A3 2.13452 -0.00064 -0.00052 -0.00403 -0.00455 2.12998 A4 2.13452 -0.00064 -0.00052 -0.00403 -0.00454 2.12998 A5 2.13452 -0.00064 -0.00052 -0.00403 -0.00455 2.12998 A6 2.01414 0.00129 0.00103 0.00805 0.00909 2.02323 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 0.001289 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.008772 0.001800 NO RMS Displacement 0.004540 0.001200 NO Predicted change in Energy=-1.791897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003949 0.000000 0.002545 2 1 0 -0.008845 0.000000 1.089122 3 1 0 0.986794 0.000000 -0.460952 4 6 0 -1.119589 0.000000 -0.719123 5 1 0 -1.106795 0.000000 -1.805700 6 1 0 -2.102434 0.000000 -0.255626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086652 0.000000 3 H 1.086653 1.842288 0.000000 4 C 1.335342 2.122145 2.122145 0.000000 5 H 2.122145 3.096044 2.488264 1.086652 0.000000 6 H 2.122145 2.488264 3.096043 1.086653 1.842288 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667671 0.000000 2 1 0 -0.921144 1.244132 0.000000 3 1 0 0.921144 1.244132 0.000000 4 6 0 0.000000 -0.667671 0.000000 5 1 0 0.921144 -1.244132 0.000000 6 1 0 -0.921144 -1.244132 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7464443 29.8356809 24.8229700 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 60 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2800782465 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (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= 1784547. SCF Done: E(RB+HF-LYP) = -78.5720362617 A.U. after 9 cycles Convg = 0.1515D-08 -V/T = 2.0063 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311898 0.000000000 0.000200149 2 1 -0.000181309 0.000000000 0.000155155 3 1 0.000065634 0.000000000 -0.000229337 4 6 -0.000311898 0.000000000 -0.000200149 5 1 0.000181309 0.000000000 -0.000155155 6 1 -0.000065634 0.000000000 0.000229337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311898 RMS 0.000167063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245666 RMS 0.000149290 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= 1.18D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34705 R2 0.00832 0.34705 R3 -0.00469 -0.00470 0.59698 R4 0.00832 0.00832 -0.00469 0.34705 R5 0.00832 0.00832 -0.00470 0.00832 0.34705 A1 0.00405 0.00405 -0.02223 0.00405 0.00405 A2 -0.00203 -0.00203 0.01111 -0.00203 -0.00203 A3 -0.00202 -0.00202 0.01112 -0.00202 -0.00202 A4 -0.00203 -0.00203 0.01111 -0.00203 -0.00203 A5 -0.00202 -0.00202 0.01112 -0.00202 -0.00202 A6 0.00405 0.00405 -0.02223 0.00405 0.00405 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 0.14636 A2 0.00682 0.15659 A3 0.00682 -0.00341 0.15659 A4 0.00682 -0.00341 -0.00341 0.15659 A5 0.00682 -0.00341 -0.00341 -0.00341 0.15659 A6 -0.01364 0.00682 0.00682 0.00682 0.00682 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 0.14636 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 0.11531 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33874 Eigenvalues --- 0.37221 0.600551000.000001000.000001000.00000 RFO step: Lambda=-4.39189529D-07. Quartic linear search produced a step of 0.22870. Iteration 1 RMS(Cart)= 0.00103708 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05348 0.00016 -0.00014 0.00050 0.00036 2.05384 R2 2.05348 0.00016 -0.00014 0.00050 0.00036 2.05384 R3 2.52343 0.00023 0.00030 0.00034 0.00064 2.52407 R4 2.05348 0.00016 -0.00014 0.00050 0.00036 2.05384 R5 2.05348 0.00016 -0.00014 0.00050 0.00036 2.05384 A1 2.02323 0.00025 0.00208 0.00006 0.00214 2.02537 A2 2.12998 -0.00012 -0.00104 -0.00003 -0.00107 2.12891 A3 2.12998 -0.00012 -0.00104 -0.00003 -0.00107 2.12891 A4 2.12998 -0.00012 -0.00104 -0.00003 -0.00107 2.12891 A5 2.12998 -0.00012 -0.00104 -0.00003 -0.00107 2.12891 A6 2.02323 0.00025 0.00208 0.00006 0.00214 2.02537 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 0.000246 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.001966 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-9.744409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004091 0.000000 0.002636 2 1 0 -0.009866 0.000000 1.089390 3 1 0 0.986613 0.000000 -0.461992 4 6 0 -1.119731 0.000000 -0.719214 5 1 0 -1.105774 0.000000 -1.805968 6 1 0 -2.102253 0.000000 -0.254585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086843 0.000000 3 H 1.086843 1.843843 0.000000 4 C 1.335682 2.121992 2.121992 0.000000 5 H 2.121992 3.095822 2.486836 1.086843 0.000000 6 H 2.121992 2.486836 3.095821 1.086843 1.843843 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667841 0.000000 2 1 0 -0.921922 1.243418 0.000000 3 1 0 0.921922 1.243418 0.000000 4 6 0 0.000000 -0.667841 0.000000 5 1 0 0.921922 -1.243418 0.000000 6 1 0 -0.921922 -1.243418 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.4972801 29.8387247 24.8180325 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 60 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2746178537 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (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= 1784547. SCF Done: E(RB+HF-LYP) = -78.5720372333 A.U. after 5 cycles Convg = 0.6054D-08 -V/T = 2.0063 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030156 0.000000000 -0.000019453 2 1 -0.000001576 0.000000000 0.000001157 3 1 0.000000381 0.000000000 -0.000001883 4 6 0.000030156 0.000000000 0.000019453 5 1 0.000001576 0.000000000 -0.000001157 6 1 -0.000000381 0.000000000 0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030156 RMS 0.000011997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037284 RMS 0.000009692 Search for a local minimum. Step number 4 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 4 Trust test= 9.97D-01 RLast= 3.83D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34222 R2 0.00350 0.34224 R3 -0.00166 -0.00167 0.61317 R4 0.00349 0.00350 -0.00166 0.34222 R5 0.00350 0.00350 -0.00167 0.00350 0.34224 A1 0.00465 0.00465 -0.01873 0.00465 0.00465 A2 -0.00233 -0.00233 0.00936 -0.00233 -0.00233 A3 -0.00233 -0.00233 0.00937 -0.00233 -0.00233 A4 -0.00233 -0.00233 0.00936 -0.00233 -0.00233 A5 -0.00233 -0.00233 0.00937 -0.00233 -0.00233 A6 0.00465 0.00465 -0.01873 0.00465 0.00465 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 0.14546 A2 0.00727 0.15636 A3 0.00727 -0.00363 0.15637 A4 0.00727 -0.00364 -0.00363 0.15636 A5 0.00727 -0.00363 -0.00363 -0.00363 0.15637 A6 -0.01454 0.00727 0.00727 0.00727 0.00727 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 0.14546 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 0.11322 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33874 Eigenvalues --- 0.35370 0.615351000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00439. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 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 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R2 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R3 2.52407 -0.00004 0.00000 -0.00006 -0.00006 2.52401 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 A1 2.02537 0.00000 -0.00001 0.00002 0.00001 2.02538 A2 2.12891 0.00000 0.00000 -0.00001 0.00000 2.12890 A3 2.12891 0.00000 0.00000 -0.00001 0.00000 2.12890 A4 2.12891 0.00000 0.00000 -0.00001 0.00000 2.12890 A5 2.12891 0.00000 0.00000 -0.00001 0.00000 2.12890 A6 2.02537 0.00000 -0.00001 0.00002 0.00001 2.02538 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 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.151265D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3357 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0868 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9775 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9775 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.9775 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.9775 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.045 -DE/DX = 0.0 ! ! 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 0.004091 0.000000 0.002636 2 1 0 -0.009866 0.000000 1.089390 3 1 0 0.986613 0.000000 -0.461992 4 6 0 -1.119731 0.000000 -0.719214 5 1 0 -1.105774 0.000000 -1.805968 6 1 0 -2.102253 0.000000 -0.254585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086843 0.000000 3 H 1.086843 1.843843 0.000000 4 C 1.335682 2.121992 2.121992 0.000000 5 H 2.121992 3.095822 2.486836 1.086843 0.000000 6 H 2.121992 2.486836 3.095821 1.086843 1.843843 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667841 0.000000 2 1 0 -0.921922 1.243418 0.000000 3 1 0 0.921922 1.243418 0.000000 4 6 0 0.000000 -0.667841 0.000000 5 1 0 0.921922 -1.243418 0.000000 6 1 0 -0.921922 -1.243418 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.4972801 29.8387247 24.8180325 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18092 -10.18014 -0.75855 -0.57934 -0.46723 Alpha occ. eigenvalues -- -0.42037 -0.35325 -0.26823 Alpha virt. eigenvalues -- 0.01653 0.12221 0.14038 0.15635 0.24320 Alpha virt. eigenvalues -- 0.33122 0.49473 0.55433 0.58447 0.63561 Alpha virt. eigenvalues -- 0.69438 0.72808 0.86873 0.91319 0.96071 Alpha virt. eigenvalues -- 0.96260 1.13338 1.24861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923217 0.379140 0.379140 0.649609 -0.037055 -0.037055 2 H 0.379140 0.574860 -0.041862 -0.037055 0.004883 -0.008464 3 H 0.379140 -0.041862 0.574860 -0.037055 -0.008464 0.004883 4 C 0.649609 -0.037055 -0.037055 4.923217 0.379140 0.379140 5 H -0.037055 0.004883 -0.008464 0.379140 0.574860 -0.041862 6 H -0.037055 -0.008464 0.004883 0.379140 -0.041862 0.574860 Mulliken atomic charges: 1 1 C -0.256996 2 H 0.128498 3 H 0.128498 4 C -0.256996 5 H 0.128498 6 H 0.128498 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): = 82.5939 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= -12.1967 YY= -12.0530 ZZ= -15.1000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9199 YY= 1.0636 ZZ= -1.9834 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= -26.3136 YYYY= -66.8587 ZZZZ= -15.6248 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.4151 XXZZ= -7.5205 YYZZ= -14.7040 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.327461785366D+01 E-N=-2.481924931974D+02 KE= 7.807739021234D+01 Symmetry AG KE= 3.962796183616D+01 Symmetry BG KE= 2.672932956511D-32 Symmetry AU KE= 2.089356866934D+00 Symmetry BU KE= 3.636007150925D+01 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 Variables: B1=1.08684336 B2=1.08684341 B3=1.33568163 B4=1.08684336 B5=1.08684341 A1=116.04502143 A2=121.97748043 A3=121.97749815 A4=121.97748043 D1=180. D2=0. D3=180. 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C2H4|PCUSER|17-Mar-2010|0||# opt rb3lyp /6-31g geom=connectivity||Ethylene Optimisation B3LYP||0,1|C,0.0040912 64,0.,0.002636486|H,-0.0098663831,0.,1.0893902199|H,0.9866129382,0.,-0 .4619921484|C,-1.1197312935,0.,-0.7192141073|H,-1.1057736465,0.,-1.805 9678411|H,-2.1022529677,0.,-0.2545854728||Version=IA32W-G03RevE.01|Sta te=1-AG|HF=-78.5720372|RMSD=6.054e-009|RMSF=1.200e-005|Thermal=0.|Dipo le=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 17 15:18:05 2010.