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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 31-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\ally_HF_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 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; ----------- ally_HF_opt ----------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C 0. -0.1987 1.22772 H 0. 0.34947 2.14926 H 0. -1.27087 1.28843 C 0. 0.45024 0. C 0. -0.1987 -1.22772 H 0. 1.52576 0. H 0. 0.34947 -2.14926 H 0. -1.27087 -1.28843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 estimate D2E/DX2 ! ! R2 R(1,3) 1.0739 estimate D2E/DX2 ! ! R3 R(1,4) 1.3887 estimate D2E/DX2 ! ! R4 R(4,5) 1.3887 estimate D2E/DX2 ! ! R5 R(4,6) 1.0755 estimate D2E/DX2 ! ! R6 R(5,7) 1.0723 estimate D2E/DX2 ! ! R7 R(5,8) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.505 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.3943 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1007 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.2802 estimate D2E/DX2 ! ! A5 A(1,4,6) 117.8599 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.8599 estimate D2E/DX2 ! ! A7 A(4,5,7) 121.3943 estimate D2E/DX2 ! ! A8 A(4,5,8) 121.1007 estimate D2E/DX2 ! ! A9 A(7,5,8) 117.505 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 ! ! D5 D(1,4,5,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D7 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D8 D(6,4,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 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 -0.198701 1.227718 2 1 0 0.000000 0.349466 2.149258 3 1 0 0.000000 -1.270865 1.288427 4 6 0 0.000000 0.450242 0.000000 5 6 0 0.000000 -0.198701 -1.227718 6 1 0 0.000000 1.525762 0.000000 7 1 0 0.000000 0.349466 -2.149258 8 1 0 0.000000 -1.270865 -1.288427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388675 2.151619 2.149943 0.000000 5 C 2.455436 3.421177 2.735054 1.388675 0.000000 6 H 2.116852 2.450098 3.079150 1.075520 2.116852 7 H 3.421177 4.298516 3.800415 2.151619 1.072251 8 H 2.735054 3.800415 2.576854 2.149943 1.073881 6 7 8 6 H 0.000000 7 H 2.450098 0.000000 8 H 3.079150 1.834803 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 1.227718 -0.198701 2 1 0 0.000000 2.149258 0.349466 3 1 0 0.000000 1.288427 -1.270865 4 6 0 0.000000 0.000000 0.450242 5 6 0 0.000000 -1.227718 -0.198701 6 1 0 0.000000 0.000000 1.525762 7 1 0 0.000000 -2.149258 0.349466 8 1 0 0.000000 -1.288427 -1.270865 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7802138 10.3493457 8.7047936 Standard basis: 3-21G (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0249006294 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 18 2 4 13 NBsUse= 37 1.00D-06 NBFU= 18 2 4 13 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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 2-A2. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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 and R2 ints in memory in canonical form, NReq=1317796. SCF Done: E(UHF) = -115.823039939 A.U. after 14 cycles Convg = 0.6633D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9748 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9748, after 0.7590 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state is 2-A2. Alpha occ. eigenvalues -- -11.17296 -11.17269 -11.16513 -1.07191 -0.94485 Alpha occ. eigenvalues -- -0.75872 -0.65683 -0.60318 -0.53999 -0.50768 Alpha occ. eigenvalues -- -0.46072 -0.33665 Alpha virt. eigenvalues -- 0.23150 0.28172 0.30865 0.32958 0.37783 Alpha virt. eigenvalues -- 0.39117 0.53001 0.58418 0.87948 0.90296 Alpha virt. eigenvalues -- 0.94268 1.00442 1.02656 1.08336 1.12329 Alpha virt. eigenvalues -- 1.12839 1.30911 1.34498 1.38288 1.41026 Alpha virt. eigenvalues -- 1.56149 1.60758 1.73866 1.82614 2.07174 Beta occ. eigenvalues -- -11.18024 -11.15335 -11.15309 -1.05740 -0.86914 Beta occ. eigenvalues -- -0.74873 -0.64757 -0.59266 -0.52854 -0.50421 Beta occ. eigenvalues -- -0.40715 Beta virt. eigenvalues -- 0.13007 0.27087 0.28823 0.31850 0.34900 Beta virt. eigenvalues -- 0.38800 0.39227 0.53157 0.59045 0.88573 Beta virt. eigenvalues -- 0.90776 1.00471 1.03551 1.09269 1.10779 Beta virt. eigenvalues -- 1.11227 1.13326 1.31480 1.35489 1.38393 Beta virt. eigenvalues -- 1.41723 1.56708 1.61113 1.74705 1.86438 Beta virt. eigenvalues -- 2.06958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343686 0.389383 0.392819 0.386910 -0.089424 -0.036096 2 H 0.389383 0.463636 -0.020205 -0.045943 0.002234 -0.001177 3 H 0.392819 -0.020205 0.465767 -0.051675 0.001491 0.001808 4 C 0.386910 -0.045943 -0.051675 5.309905 0.386910 0.398688 5 C -0.089424 0.002234 0.001491 0.386910 5.343686 -0.036096 6 H -0.036096 -0.001177 0.001808 0.398688 -0.036096 0.444010 7 H 0.002234 -0.000044 0.000019 -0.045943 0.389383 -0.001177 8 H 0.001491 0.000019 0.001596 -0.051675 0.392819 0.001808 7 8 1 C 0.002234 0.001491 2 H -0.000044 0.000019 3 H 0.000019 0.001596 4 C -0.045943 -0.051675 5 C 0.389383 0.392819 6 H -0.001177 0.001808 7 H 0.463636 -0.020205 8 H -0.020205 0.465767 Mulliken atomic charges: 1 1 C -0.391004 2 H 0.212096 3 H 0.208380 4 C -0.287176 5 C -0.391004 6 H 0.228232 7 H 0.212096 8 H 0.208380 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029472 4 C -0.058944 5 C 0.029472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159880 -0.018095 -0.018450 -0.008412 -0.030205 -0.004156 2 H -0.018095 -0.074778 0.002507 0.002576 -0.000020 0.000210 3 H -0.018450 0.002507 -0.072379 0.002706 0.000025 -0.000001 4 C -0.008412 0.002576 0.002706 -0.881694 -0.008412 0.015427 5 C -0.030205 -0.000020 0.000025 -0.008412 1.159880 -0.004156 6 H -0.004156 0.000210 -0.000001 0.015427 -0.004156 0.050417 7 H -0.000020 0.000005 -0.000010 0.002576 -0.018095 0.000210 8 H 0.000025 -0.000010 -0.000069 0.002706 -0.018450 -0.000001 7 8 1 C -0.000020 0.000025 2 H 0.000005 -0.000010 3 H -0.000010 -0.000069 4 C 0.002576 0.002706 5 C -0.018095 -0.018450 6 H 0.000210 -0.000001 7 H -0.074778 0.002507 8 H 0.002507 -0.072379 Mulliken atomic spin densities: 1 1 C 1.080566 2 H -0.087606 3 H -0.085672 4 C -0.872527 5 C 1.080566 6 H 0.057950 7 H -0.087606 8 H -0.085672 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0293 Tot= 0.0293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3680 YY= -17.7707 ZZ= -17.6620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1011 YY= 1.4962 ZZ= 1.6049 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4377 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0199 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9684 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3140 YYYY= -155.9641 ZZZZ= -45.4780 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.6043 XXZZ= -13.2336 YYZZ= -34.6776 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502490062938D+01 E-N=-5.939268771395D+02 KE= 1.727140908458D+02 Symmetry A1 KE= 1.096479510917D+02 Symmetry A2 KE= 1.174892913030D+00 Symmetry B1 KE= 2.966016525691D+00 Symmetry B2 KE= 5.892523031536D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18470 207.64083 74.09141 69.26152 2 H(1) -0.02194 -98.04950 -34.98650 -32.70579 3 H(1) -0.02147 -95.94855 -34.23683 -32.00499 4 C(13) -0.16281 -183.03264 -65.31060 -61.05312 5 C(13) 0.18470 207.64083 74.09141 69.26152 6 H(1) 0.01482 66.26261 23.64415 22.10283 7 H(1) -0.02194 -98.04950 -34.98650 -32.70579 8 H(1) -0.02147 -95.94855 -34.23683 -32.00499 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.733143 -0.367575 -0.365568 2 Atom -0.009547 0.032133 -0.022587 3 Atom -0.011588 -0.055489 0.067077 4 Atom -0.478724 0.260073 0.218651 5 Atom 0.733143 -0.367575 -0.365568 6 Atom -0.004173 0.042099 -0.037926 7 Atom -0.009547 0.032133 -0.022587 8 Atom -0.011588 -0.055489 0.067077 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.014873 2 Atom 0.000000 0.000000 0.063119 3 Atom 0.000000 0.000000 -0.003595 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 -0.014873 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 -0.063119 8 Atom 0.000000 0.000000 0.003595 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.191 -18.266 -17.075 0.0000 0.7305 -0.6829 1 C(13) Bbb -0.3517 -47.190 -16.839 -15.741 0.0000 0.6829 0.7305 Bcc 0.7331 98.381 35.105 32.816 1.0000 0.0000 0.0000 Baa -0.0640 -34.158 -12.188 -11.394 0.0000 -0.5488 0.8360 2 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.252 14.006 13.093 0.0000 0.8360 0.5488 Baa -0.0556 -29.662 -10.584 -9.894 0.0000 0.9996 0.0293 3 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 1.0000 0.0000 0.0000 Bcc 0.0672 35.846 12.791 11.957 0.0000 -0.0293 0.9996 Baa -0.4787 -64.240 -22.922 -21.428 1.0000 0.0000 0.0000 4 C(13) Bbb 0.2187 29.341 10.470 9.787 0.0000 0.0000 1.0000 Bcc 0.2601 34.899 12.453 11.641 0.0000 1.0000 0.0000 Baa -0.3815 -51.191 -18.266 -17.075 0.0000 0.7305 0.6829 5 C(13) Bbb -0.3517 -47.190 -16.839 -15.741 0.0000 -0.6829 0.7305 Bcc 0.7331 98.381 35.105 32.816 1.0000 0.0000 0.0000 Baa -0.0379 -20.236 -7.221 -6.750 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 1.0000 0.0000 0.0000 Bcc 0.0421 22.462 8.015 7.493 0.0000 1.0000 0.0000 Baa -0.0640 -34.158 -12.188 -11.394 0.0000 0.5488 0.8360 7 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.252 14.006 13.093 0.0000 0.8360 -0.5488 Baa -0.0556 -29.662 -10.584 -9.894 0.0000 0.9996 -0.0293 8 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 1.0000 0.0000 0.0000 Bcc 0.0672 35.846 12.791 11.957 0.0000 0.0293 0.9996 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000173231 -0.000186820 2 1 0.000000000 -0.000065554 0.000038767 3 1 0.000000000 -0.000041279 0.000077017 4 6 0.000000000 -0.000164423 0.000000000 5 6 0.000000000 0.000173231 0.000186820 6 1 0.000000000 0.000031628 0.000000000 7 1 0.000000000 -0.000065554 -0.000038767 8 1 0.000000000 -0.000041279 -0.000077017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186820 RMS 0.000087733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101876 RMS 0.000048576 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02239 0.02239 0.02239 0.02239 0.02239 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.36541 0.36744 0.36744 0.36947 Eigenvalues --- 0.36947 0.47550 0.47550 RFO step: Lambda=-2.58109681D-07 EMin= 2.23856258D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024795 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 0.00000 0.00000 0.00000 0.00000 2.02626 R2 2.02934 0.00005 0.00000 0.00012 0.00012 2.02947 R3 2.62422 -0.00009 0.00000 -0.00020 -0.00020 2.62402 R4 2.62422 -0.00009 0.00000 -0.00020 -0.00020 2.62402 R5 2.03244 0.00003 0.00000 0.00009 0.00009 2.03252 R6 2.02626 0.00000 0.00000 0.00000 0.00000 2.02626 R7 2.02934 0.00005 0.00000 0.00012 0.00012 2.02947 A1 2.05085 -0.00010 0.00000 -0.00064 -0.00064 2.05021 A2 2.11873 0.00005 0.00000 0.00033 0.00033 2.11906 A3 2.11361 0.00005 0.00000 0.00031 0.00031 2.11391 A4 2.16910 0.00004 0.00000 0.00019 0.00019 2.16929 A5 2.05704 -0.00002 0.00000 -0.00010 -0.00010 2.05695 A6 2.05704 -0.00002 0.00000 -0.00010 -0.00010 2.05695 A7 2.11873 0.00005 0.00000 0.00033 0.00033 2.11906 A8 2.11361 0.00005 0.00000 0.00031 0.00031 2.11391 A9 2.05085 -0.00010 0.00000 -0.00064 -0.00064 2.05021 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 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.290548D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3887 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.3887 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0755 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.505 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.3943 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.1007 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.2802 -DE/DX = 0.0 ! ! A5 A(1,4,6) 117.8599 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8599 -DE/DX = 0.0 ! ! A7 A(4,5,7) 121.3943 -DE/DX = 0.0001 ! ! A8 A(4,5,8) 121.1007 -DE/DX = 0.0 ! ! A9 A(7,5,8) 117.505 -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 ! ! D5 D(1,4,5,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 0.0 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 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 -0.198701 1.227718 2 1 0 0.000000 0.349466 2.149258 3 1 0 0.000000 -1.270865 1.288427 4 6 0 0.000000 0.450242 0.000000 5 6 0 0.000000 -0.198701 -1.227718 6 1 0 0.000000 1.525762 0.000000 7 1 0 0.000000 0.349466 -2.149258 8 1 0 0.000000 -1.270865 -1.288427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388675 2.151619 2.149943 0.000000 5 C 2.455436 3.421177 2.735054 1.388675 0.000000 6 H 2.116852 2.450098 3.079150 1.075520 2.116852 7 H 3.421177 4.298516 3.800415 2.151619 1.072251 8 H 2.735054 3.800415 2.576854 2.149943 1.073881 6 7 8 6 H 0.000000 7 H 2.450098 0.000000 8 H 3.079150 1.834803 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 1.227718 -0.198701 2 1 0 0.000000 2.149258 0.349466 3 1 0 0.000000 1.288427 -1.270865 4 6 0 0.000000 0.000000 0.450242 5 6 0 0.000000 -1.227718 -0.198701 6 1 0 0.000000 0.000000 1.525762 7 1 0 0.000000 -2.149258 0.349466 8 1 0 0.000000 -1.288427 -1.270865 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7802138 10.3493457 8.7047936 1|1|UNPC-CHWS-LAP60|FOpt|UHF|3-21G|C3H5(2)|JT2010|31-Oct-2012|0||# opt hf/3-21g geom=connectivity||ally_HF_opt||0,2|C,0.,-0.198701,1.227718| H,0.,0.349466,2.149258|H,0.,-1.270865,1.288427|C,0.,0.450242,0.|C,0.,- 0.198701,-1.227718|H,0.,1.525762,0.|H,0.,0.349466,-2.149258|H,0.,-1.27 0865,-1.288427||Version=EM64W-G09RevC.01|State=2-A2|HF=-115.8230399|S2 =0.974778|S2-1=0.|S2A=0.758981|RMSD=6.633e-009|RMSF=8.773e-005|Dipole= 0.,0.0115385,0.|Quadrupole=-2.3055944,1.1931957,1.1123986,0.,0.,0.|PG= C02V [C2(C1H1),SGV(C2H4)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 17:32:37 2012.