Entering Link 1 = C:\G09W\l1.exe PID= 2492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Ethene\ethene_opt.chk -------------- # opt hf/3-21g -------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- ethene_opt ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.31148 0.67213 0. H -2.77831 -0.25557 0. H -4.38148 0.67213 0. C -2.6362 1.84711 0. H -3.16936 2.77481 0. H -1.5662 1.84711 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 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-07 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 -3.311475 0.672131 0.000000 2 1 0 -2.778312 -0.255574 0.000000 3 1 0 -4.381475 0.672131 0.000000 4 6 0 -2.636201 1.847108 0.000000 5 1 0 -3.169365 2.774813 0.000000 6 1 0 -1.566201 1.847108 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 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 0.677600 0.000000 2 1 0 0.924521 1.216266 0.000000 3 1 0 -0.927705 1.210764 0.000000 4 6 0 0.000000 -0.677600 0.000000 5 1 0 -0.924521 -1.216266 0.000000 6 1 0 0.927705 -1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648703 29.8053188 24.7569806 Standard basis: 3-21G (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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3121055337 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) 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 ints in memory in canonical form, NReq=882396. SCF Done: E(RHF) = -77.5985302492 A.U. after 8 cycles Convg = 0.6783D-08 -V/T = 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17045 -11.17036 -1.02773 -0.78970 -0.64985 Alpha occ. eigenvalues -- -0.57519 -0.51095 -0.36989 Alpha virt. eigenvalues -- 0.17733 0.29399 0.31929 0.34461 0.43495 Alpha virt. eigenvalues -- 0.52516 0.88490 0.93041 0.99707 1.07521 Alpha virt. eigenvalues -- 1.08837 1.12154 1.32652 1.36817 1.39393 Alpha virt. eigenvalues -- 1.66857 1.67162 1.95701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216938 0.393061 0.392911 0.525702 -0.048611 -0.049280 2 H 0.393061 0.458806 -0.019290 -0.048611 0.002069 -0.001613 3 H 0.392911 -0.019290 0.459999 -0.049280 -0.001613 0.002127 4 C 0.525702 -0.048611 -0.049280 5.216938 0.393061 0.392911 5 H -0.048611 0.002069 -0.001613 0.393061 0.458806 -0.019290 6 H -0.049280 -0.001613 0.002127 0.392911 -0.019290 0.459999 Mulliken atomic charges: 1 1 C -0.430722 2 H 0.215577 3 H 0.215145 4 C -0.430722 5 H 0.215577 6 H 0.215145 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 82.8165 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= -12.1613 YY= -12.2538 ZZ= -15.7399 XY= 0.0133 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2237 YY= 1.1312 ZZ= -2.3549 XY= 0.0133 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= -24.6472 YYYY= -66.1550 ZZZZ= -16.5497 XXXY= 0.0028 XXXZ= 0.0000 YYYX= 0.0599 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4127 XXZZ= -7.5452 YYZZ= -14.8553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0014 N-N= 3.331210553367D+01 E-N=-2.466247827056D+02 KE= 7.733174426441D+01 Symmetry AG KE= 3.931647586749D+01 Symmetry BG KE=-9.152395132612D-34 Symmetry AU KE= 1.920292680512D+00 Symmetry BU KE= 3.609497571641D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026838727 0.048560830 0.000000000 2 1 -0.003103996 -0.003706958 0.000000000 3 1 -0.001841700 -0.005071218 0.000000000 4 6 -0.026838727 -0.048560830 0.000000000 5 1 0.003103996 0.003706958 0.000000000 6 1 0.001841700 0.005071218 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.048560830 RMS 0.018651651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045401059 RMS 0.012112280 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-4.59424393D-03 EMin= 2.68137392D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01758419 RMS(Int)= 0.00021117 Iteration 2 RMS(Cart)= 0.00021511 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.21D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00167 0.00000 0.00442 0.00442 2.02643 R2 2.02201 0.00184 0.00000 0.00489 0.00489 2.02689 R3 2.56096 -0.04540 0.00000 -0.08347 -0.08347 2.47748 R4 2.02201 0.00167 0.00000 0.00442 0.00442 2.02643 R5 2.02201 0.00184 0.00000 0.00489 0.00489 2.02689 A1 2.09241 -0.00648 0.00000 -0.03935 -0.03935 2.05306 A2 2.09836 0.00270 0.00000 0.01640 0.01640 2.11476 A3 2.09241 0.00378 0.00000 0.02295 0.02295 2.11536 A4 2.09836 0.00270 0.00000 0.01640 0.01640 2.11476 A5 2.09241 0.00378 0.00000 0.02295 0.02295 2.11536 A6 2.09241 -0.00648 0.00000 -0.03935 -0.03935 2.05306 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 0.045401 0.000450 NO RMS Force 0.012112 0.000300 NO Maximum Displacement 0.037366 0.001800 NO RMS Displacement 0.017683 0.001200 NO Predicted change in Energy=-2.324094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.301553 0.691904 0.000000 2 1 0 -2.784334 -0.247457 0.000000 3 1 0 -4.373901 0.669337 0.000000 4 6 0 -2.646123 1.827335 0.000000 5 1 0 -3.163343 2.766696 0.000000 6 1 0 -1.573775 1.849903 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072341 0.000000 3 H 1.072586 1.835003 0.000000 4 C 1.311027 2.079391 2.079947 0.000000 5 H 2.079391 3.037889 2.421646 1.072341 0.000000 6 H 2.079947 2.421646 3.038823 1.072586 1.835003 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 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 0.655514 0.000000 2 1 0 0.917565 1.210482 0.000000 3 1 0 -0.917438 1.211164 0.000000 4 6 0 0.000000 -0.655514 0.000000 5 1 0 -0.917565 -1.210482 0.000000 6 1 0 0.917438 -1.211164 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 148.9218814 31.1519803 25.7628257 Standard basis: 3-21G (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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8420057623 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=882396. SCF Done: E(RHF) = -77.6008208149 A.U. after 8 cycles Convg = 0.2220D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001235814 -0.002057750 0.000000000 2 1 -0.001948476 -0.002029818 0.000000000 3 1 -0.000581207 -0.002636649 0.000000000 4 6 0.001235814 0.002057750 0.000000000 5 1 0.001948476 0.002029818 0.000000000 6 1 0.000581207 0.002636649 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636649 RMS 0.001526361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007706098 RMS 0.002584763 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.29D-03 DEPred=-2.32D-03 R= 9.86D-01 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2510D-01 Trust test= 9.86D-01 RLast= 1.08D-01 DXMaxT set to 3.25D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37185 R2 -0.00045 0.37187 R3 0.00716 0.00471 0.68037 R4 -0.00045 -0.00045 0.00716 0.37185 R5 -0.00045 -0.00043 0.00471 -0.00045 0.37187 A1 0.00178 0.00180 -0.03046 0.00178 0.00180 A2 -0.00081 -0.00084 0.01669 -0.00081 -0.00084 A3 -0.00098 -0.00096 0.01378 -0.00098 -0.00096 A4 -0.00081 -0.00084 0.01669 -0.00081 -0.00084 A5 -0.00098 -0.00096 0.01378 -0.00098 -0.00096 A6 0.00178 0.00180 -0.03046 0.00178 0.00180 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 0.15301 A2 0.00313 0.15863 A3 0.00386 -0.00176 0.15790 A4 0.00313 -0.00137 -0.00176 0.15863 A5 0.00386 -0.00176 -0.00210 -0.00176 0.15790 A6 -0.00699 0.00313 0.00386 0.00313 0.00386 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 0.15301 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.13367 0.16000 Eigenvalues --- 0.16000 0.16008 0.37034 0.37230 0.37230 Eigenvalues --- 0.37231 0.68590 RFO step: Lambda=-3.28976698D-04 EMin= 2.68137392D-02 Quartic linear search produced a step of -0.03854. Iteration 1 RMS(Cart)= 0.01485367 RMS(Int)= 0.00008073 Iteration 2 RMS(Cart)= 0.00008110 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.77D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02643 0.00084 -0.00017 0.00266 0.00249 2.02892 R2 2.02689 0.00064 -0.00019 0.00219 0.00200 2.02890 R3 2.47748 0.00771 0.00322 0.00448 0.00770 2.48518 R4 2.02643 0.00084 -0.00017 0.00266 0.00249 2.02892 R5 2.02689 0.00064 -0.00019 0.00219 0.00200 2.02890 A1 2.05306 -0.00359 0.00152 -0.02621 -0.02470 2.02837 A2 2.11476 0.00186 -0.00063 0.01309 0.01246 2.12721 A3 2.11536 0.00173 -0.00088 0.01312 0.01224 2.12760 A4 2.11476 0.00186 -0.00063 0.01309 0.01246 2.12721 A5 2.11536 0.00173 -0.00088 0.01312 0.01224 2.12760 A6 2.05306 -0.00359 0.00152 -0.02621 -0.02470 2.02837 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 0.007706 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.028292 0.001800 NO RMS Displacement 0.014856 0.001200 NO Predicted change in Energy=-1.640763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.302551 0.690129 0.000000 2 1 0 -2.796418 -0.256746 0.000000 3 1 0 -4.375601 0.654365 0.000000 4 6 0 -2.645125 1.829111 0.000000 5 1 0 -3.151258 2.775985 0.000000 6 1 0 -1.572075 1.864875 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073658 0.000000 3 H 1.073646 1.823168 0.000000 4 C 1.315100 2.091336 2.091549 0.000000 5 H 2.091336 3.053419 2.449549 1.073658 0.000000 6 H 2.091549 2.449549 3.053702 1.073646 1.823168 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 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 0.657550 0.000000 2 1 0 0.911700 1.224600 0.000000 3 1 0 -0.911468 1.224949 0.000000 4 6 0 0.000000 -0.657550 0.000000 5 1 0 -0.911700 -1.224600 0.000000 6 1 0 0.911468 -1.224949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8615784 30.7704407 25.5575932 Standard basis: 3-21G (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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7465442864 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=882396. SCF Done: E(RHF) = -77.6009881121 A.U. after 7 cycles Convg = 0.2716D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189791 0.000187476 0.000000000 2 1 -0.000062004 -0.000017595 0.000000000 3 1 0.000017413 -0.000028638 0.000000000 4 6 -0.000189791 -0.000187476 0.000000000 5 1 0.000062004 0.000017595 0.000000000 6 1 -0.000017413 0.000028638 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189791 RMS 0.000092163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000194914 RMS 0.000060698 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-04 DEPred=-1.64D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 4.37D-02 DXNew= 5.4675D-01 1.3109D-01 Trust test= 1.02D+00 RLast= 4.37D-02 DXMaxT set to 3.25D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37194 R2 -0.00037 0.37195 R3 0.00836 0.00567 0.69538 R4 -0.00036 -0.00037 0.00836 0.37194 R5 -0.00037 -0.00035 0.00567 -0.00037 0.37195 A1 0.00183 0.00180 -0.03353 0.00183 0.00180 A2 -0.00091 -0.00091 0.01791 -0.00091 -0.00091 A3 -0.00092 -0.00089 0.01562 -0.00092 -0.00089 A4 -0.00091 -0.00091 0.01791 -0.00091 -0.00091 A5 -0.00092 -0.00089 0.01562 -0.00092 -0.00089 A6 0.00183 0.00180 -0.03353 0.00183 0.00180 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 0.15098 A2 0.00449 0.15779 A3 0.00454 -0.00227 0.15773 A4 0.00449 -0.00221 -0.00227 0.15779 A5 0.00454 -0.00227 -0.00227 -0.00227 0.15773 A6 -0.00902 0.00449 0.00454 0.00449 0.00454 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 0.15098 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.12675 0.16000 Eigenvalues --- 0.16000 0.16005 0.37055 0.37230 0.37230 Eigenvalues --- 0.37231 0.70188 RFO step: Lambda=-1.78944819D-07 EMin= 2.68137392D-02 Quartic linear search produced a step of 0.00914. Iteration 1 RMS(Cart)= 0.00025487 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02892 -0.00001 0.00002 -0.00004 -0.00002 2.02890 R2 2.02890 -0.00002 0.00002 -0.00005 -0.00003 2.02887 R3 2.48518 -0.00019 0.00007 -0.00043 -0.00036 2.48482 R4 2.02892 -0.00001 0.00002 -0.00004 -0.00002 2.02890 R5 2.02890 -0.00002 0.00002 -0.00005 -0.00003 2.02887 A1 2.02837 -0.00006 -0.00023 -0.00033 -0.00056 2.02781 A2 2.12721 0.00007 0.00011 0.00038 0.00050 2.12771 A3 2.12760 0.00000 0.00011 -0.00005 0.00006 2.12767 A4 2.12721 0.00007 0.00011 0.00038 0.00050 2.12771 A5 2.12760 0.00000 0.00011 -0.00005 0.00006 2.12767 A6 2.02837 -0.00006 -0.00023 -0.00033 -0.00056 2.02781 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 0.000195 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.030819D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3151 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0737 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2169 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.8804 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.9027 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8804 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 121.9027 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2169 -DE/DX = -0.0001 ! ! 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 -3.302551 0.690129 0.000000 2 1 0 -2.796418 -0.256746 0.000000 3 1 0 -4.375601 0.654365 0.000000 4 6 0 -2.645125 1.829111 0.000000 5 1 0 -3.151258 2.775985 0.000000 6 1 0 -1.572075 1.864875 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073658 0.000000 3 H 1.073646 1.823168 0.000000 4 C 1.315100 2.091336 2.091549 0.000000 5 H 2.091336 3.053419 2.449549 1.073658 0.000000 6 H 2.091549 2.449549 3.053702 1.073646 1.823168 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 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 0.657550 0.000000 2 1 0 0.911700 1.224600 0.000000 3 1 0 -0.911468 1.224949 0.000000 4 6 0 0.000000 -0.657550 0.000000 5 1 0 -0.911700 -1.224600 0.000000 6 1 0 0.911468 -1.224949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8615784 30.7704407 25.5575932 ********************************************************************** 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) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16616 -11.16596 -1.03825 -0.78873 -0.64675 Alpha occ. eigenvalues -- -0.59074 -0.49901 -0.37969 Alpha virt. eigenvalues -- 0.18661 0.29869 0.31321 0.34376 0.43941 Alpha virt. eigenvalues -- 0.54525 0.87024 0.92614 0.99043 1.08020 Alpha virt. eigenvalues -- 1.11682 1.12824 1.32603 1.35646 1.41166 Alpha virt. eigenvalues -- 1.64672 1.66291 1.97409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203689 0.394517 0.394526 0.531108 -0.049252 -0.049209 2 H 0.394517 0.464486 -0.022368 -0.049252 0.002236 -0.002292 3 H 0.394526 -0.022368 0.464403 -0.049209 -0.002292 0.002232 4 C 0.531108 -0.049252 -0.049209 5.203689 0.394517 0.394526 5 H -0.049252 0.002236 -0.002292 0.394517 0.464486 -0.022368 6 H -0.049209 -0.002292 0.002232 0.394526 -0.022368 0.464403 Mulliken atomic charges: 1 1 C -0.425379 2 H 0.212672 3 H 0.212707 4 C -0.425379 5 H 0.212672 6 H 0.212707 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 81.5999 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= -12.3250 YY= -12.0986 ZZ= -15.6236 XY= -0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0240 YY= 1.2505 ZZ= -2.2745 XY= -0.0008 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= -24.7638 YYYY= -64.1381 ZZZZ= -16.3228 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0040 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.2758 XXZZ= -7.4694 YYZZ= -14.5573 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 3.374654428635D+01 E-N=-2.475711718872D+02 KE= 7.742668086598D+01 Symmetry AG KE= 3.941120600627D+01 Symmetry BG KE= 2.056657799012D-33 Symmetry AU KE= 1.946913459142D+00 Symmetry BU KE= 3.606856140057D+01 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C2H4|AJG110|15-Mar-2013|0||# opt hf/3 -21g||ethene_opt||0,1|C,-3.3025512773,0.6901289509,0.|H,-2.7964182552, -0.256745751,0.|H,-4.3756013775,0.6543648311,0.|C,-2.6451252139,1.8291 106191,0.|H,-3.151258236,2.775985321,0.|H,-1.5720751137,1.8648747389,0 .||Version=EM64W-G09RevC.01|State=1-AG|HF=-77.6009881|RMSD=2.716e-009| RMSF=9.216e-005|Dipole=0.,0.,0.|Quadrupole=0.8039383,0.8871244,-1.6910 627,0.0731998,0.,0.|PG=C02H [SGH(C2H4)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 13:22:41 2013.