Entering Link 1 = C:\G03W\l1.exe PID= 2212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2010 ****************************************** %chk=D:/ypl07M3/tutorial/CH2CHCH2/CH2CHCH2_opt1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(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=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------------------ CH2CHCH2 optimisation HF/3-21G ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 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 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.3552 B6 1.07 B7 1.07 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. D1 -180. D2 0. D3 -180. D4 0. D5 180. 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) 1.3552 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 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(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 0.0 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 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -1.173638 0.000000 -1.747600 6 6 0 -2.347275 0.000000 0.000000 7 1 0 -2.347275 0.000000 1.070000 8 1 0 -3.273922 0.000000 -0.535000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.347275 2.579651 3.317347 1.355200 2.105120 7 H 2.579651 2.347275 3.646175 2.105120 3.052261 8 H 3.317347 3.646175 4.200570 2.105120 2.425200 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V 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 1.173638 -0.206226 2 1 0 0.000000 1.173638 -1.276226 3 1 0 0.000000 2.100285 0.328774 4 6 0 0.000000 0.000000 0.471374 5 1 0 0.000000 0.000000 1.541374 6 6 0 0.000000 -1.173638 -0.206226 7 1 0 0.000000 -1.173638 -1.276226 8 1 0 0.000000 -2.100285 0.328774 --------------------------------------------------------------------- Rotational constants (GHZ): 52.7572940 11.2994350 9.3062450 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 262144 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 66.4884701063 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 1.92D+00 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (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) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 2-A2. of initial guess= 0.7500 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 integrals in memory in canonical form, NReq= 1343650. SCF Done: E(UHF) = -115.818856955 A.U. after 14 cycles Convg = 0.5459D-08 -V/T = 2.0001 S**2 = 0.9416 Annihilation of the first spin contaminant: S**2 before annihilation 0.9416, after 0.7567 ********************************************************************** 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) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (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) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 2-A2. Alpha occ. eigenvalues -- -11.16587 -11.16559 -11.15629 -1.09085 -0.94421 Alpha occ. eigenvalues -- -0.75831 -0.66657 -0.60581 -0.53328 -0.51606 Alpha occ. eigenvalues -- -0.47048 -0.33037 Alpha virt. eigenvalues -- 0.23683 0.28410 0.30163 0.33692 0.38625 Alpha virt. eigenvalues -- 0.39760 0.53303 0.59223 0.87887 0.91067 Alpha virt. eigenvalues -- 0.94044 1.00893 1.05390 1.09991 1.12134 Alpha virt. eigenvalues -- 1.12402 1.31870 1.34401 1.38430 1.42580 Alpha virt. eigenvalues -- 1.59516 1.61492 1.75823 1.85348 2.08150 Beta occ. eigenvalues -- -11.17020 -11.14682 -11.14654 -1.07480 -0.87083 Beta occ. eigenvalues -- -0.74964 -0.65466 -0.59470 -0.52239 -0.51266 Beta occ. eigenvalues -- -0.41263 Beta virt. eigenvalues -- 0.13279 0.27657 0.29036 0.31106 0.35606 Beta virt. eigenvalues -- 0.39626 0.39927 0.53556 0.59802 0.88378 Beta virt. eigenvalues -- 0.91554 1.00272 1.06227 1.10920 1.11092 Beta virt. eigenvalues -- 1.11434 1.12893 1.32505 1.35491 1.38477 Beta virt. eigenvalues -- 1.43153 1.60083 1.62145 1.76679 1.89087 Beta virt. eigenvalues -- 2.07954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.364957 0.400231 0.392816 0.380263 -0.032664 -0.118899 2 H 0.400231 0.460184 -0.017098 -0.058238 0.001807 0.001286 3 H 0.392816 -0.017098 0.464246 -0.051570 -0.001477 0.003324 4 C 0.380263 -0.058238 -0.051570 5.347251 0.401500 0.380263 5 H -0.032664 0.001807 -0.001477 0.401500 0.429703 -0.032664 6 C -0.118899 0.001286 0.003324 0.380263 -0.032664 5.364957 7 H 0.001286 0.002134 0.000053 -0.058238 0.001807 0.400231 8 H 0.003324 0.000053 -0.000066 -0.051570 -0.001477 0.392816 7 8 1 C 0.001286 0.003324 2 H 0.002134 0.000053 3 H 0.000053 -0.000066 4 C -0.058238 -0.051570 5 H 0.001807 -0.001477 6 C 0.400231 0.392816 7 H 0.460184 -0.017098 8 H -0.017098 0.464246 Mulliken atomic charges: 1 1 C -0.391314 2 H 0.209641 3 H 0.209772 4 C -0.289662 5 H 0.233465 6 C -0.391314 7 H 0.209641 8 H 0.209772 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028098 2 H 0.000000 3 H 0.000000 4 C -0.056197 5 H 0.000000 6 C 0.028098 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.141958 -0.017832 -0.016945 -0.010714 -0.003290 -0.041616 2 H -0.017832 -0.070972 0.002055 0.002776 -0.000018 0.000150 3 H -0.016945 0.002055 -0.073734 0.002736 0.000233 -0.000026 4 C -0.010714 0.002776 0.002736 -0.820319 0.013641 -0.010714 5 H -0.003290 -0.000018 0.000233 0.013641 0.045231 -0.003290 6 C -0.041616 0.000150 -0.000026 -0.010714 -0.003290 1.141958 7 H 0.000150 0.000056 -0.000022 0.002776 -0.000018 -0.017832 8 H -0.000026 -0.000022 0.000007 0.002736 0.000233 -0.016945 7 8 1 C 0.000150 -0.000026 2 H 0.000056 -0.000022 3 H -0.000022 0.000007 4 C 0.002776 0.002736 5 H -0.000018 0.000233 6 C -0.017832 -0.016945 7 H -0.070972 0.002055 8 H 0.002055 -0.073734 Mulliken atomic spin densities: 1 1 C 1.051684 2 H -0.083807 3 H -0.085697 4 C -0.817082 5 H 0.052723 6 C 1.051684 7 H -0.083807 8 H -0.085697 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 170.8538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0564 Tot= 0.0564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2130 YY= -18.1983 ZZ= -17.4411 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9289 YY= 1.0858 ZZ= 1.8430 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2889 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0502 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2688 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0703 YYYY= -146.2713 ZZZZ= -45.6787 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.2128 XXZZ= -13.2901 YYZZ= -33.2239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.648847010625D+01 E-N=-4.021657323911D+02 KE= 1.158106399724D+02 Symmetry A1 KE= 7.318200259653D+01 Symmetry A2 KE= 1.184934035715D+00 Symmetry B1 KE= 1.973917778404D+00 Symmetry B2 KE= 3.946978556176D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.17621 198.09492 70.68519 66.07735 2 H(1) -0.02114 -94.50020 -33.72002 -31.52187 3 H(1) -0.02136 -95.49019 -34.07327 -31.85210 4 C(13) -0.14652 -164.71388 -58.77401 -54.94264 5 H(1) 0.01371 61.29250 21.87069 20.44498 6 C(13) 0.17621 198.09492 70.68519 66.07735 7 H(1) -0.02114 -94.50020 -33.72002 -31.52187 8 H(1) -0.02136 -95.49019 -34.07327 -31.85210 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.721472 -0.358748 -0.362724 2 Atom -0.011607 -0.053395 0.065002 3 Atom -0.009061 0.032831 -0.023769 4 Atom -0.446319 0.239146 0.207173 5 Atom -0.005012 0.037775 -0.032762 6 Atom 0.721472 -0.358748 -0.362724 7 Atom -0.011607 -0.053395 0.065002 8 Atom -0.009061 0.032831 -0.023769 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.016027 2 Atom 0.000000 0.000000 0.003019 3 Atom 0.000000 0.000000 0.061723 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.016027 7 Atom 0.000000 0.000000 -0.003019 8 Atom 0.000000 0.000000 -0.061723 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3769 -50.574 -18.046 -16.870 0.0000 -0.6622 0.7494 1 C(13) Bbb -0.3446 -46.240 -16.500 -15.424 0.0000 0.7494 0.6622 Bcc 0.7215 96.815 34.546 32.294 1.0000 0.0000 0.0000 Baa -0.0535 -28.530 -10.180 -9.517 0.0000 0.9997 -0.0255 2 H(1) Bbb -0.0116 -6.193 -2.210 -2.066 1.0000 0.0000 0.0000 Bcc 0.0651 34.723 12.390 11.582 0.0000 0.0255 0.9997 Baa -0.0634 -33.812 -12.065 -11.278 0.0000 -0.5400 0.8417 3 H(1) Bbb -0.0091 -4.835 -1.725 -1.613 1.0000 0.0000 0.0000 Bcc 0.0724 38.646 13.790 12.891 0.0000 0.8417 0.5400 Baa -0.4463 -59.892 -21.371 -19.978 1.0000 0.0000 0.0000 4 C(13) Bbb 0.2072 27.801 9.920 9.273 0.0000 0.0000 1.0000 Bcc 0.2391 32.091 11.451 10.704 0.0000 1.0000 0.0000 Baa -0.0328 -17.480 -6.237 -5.831 0.0000 0.0000 1.0000 5 H(1) Bbb -0.0050 -2.674 -0.954 -0.892 1.0000 0.0000 0.0000 Bcc 0.0378 20.155 7.192 6.723 0.0000 1.0000 0.0000 Baa -0.3769 -50.574 -18.046 -16.870 0.0000 0.6622 0.7494 6 C(13) Bbb -0.3446 -46.240 -16.500 -15.424 0.0000 0.7494 -0.6622 Bcc 0.7215 96.815 34.546 32.294 1.0000 0.0000 0.0000 Baa -0.0535 -28.530 -10.180 -9.517 0.0000 0.9997 0.0255 7 H(1) Bbb -0.0116 -6.193 -2.210 -2.066 1.0000 0.0000 0.0000 Bcc 0.0651 34.723 12.390 11.582 0.0000 -0.0255 0.9997 Baa -0.0634 -33.812 -12.065 -11.278 0.0000 0.5400 0.8417 8 H(1) Bbb -0.0091 -4.835 -1.725 -1.613 1.0000 0.0000 0.0000 Bcc 0.0724 38.646 13.790 12.891 0.0000 0.8417 -0.5400 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032500366 0.000000000 0.001236669 2 1 0.004700331 0.000000000 0.002270224 3 1 0.005292916 0.000000000 0.004613408 4 6 0.000000000 0.000000000 -0.012989453 5 1 0.000000000 0.000000000 -0.003251150 6 6 -0.032500366 0.000000000 0.001236669 7 1 -0.004700331 0.000000000 0.002270224 8 1 -0.005292916 0.000000000 0.004613408 ------------------------------------------------------------------- Cartesian Forces: Max 0.032500366 RMS 0.010099491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040860700 RMS 0.013329694 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.539301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03296890D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08730768 RMS(Int)= 0.00151288 Iteration 2 RMS(Cart)= 0.00165314 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 4 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 2.02201 0.00227 0.00000 0.00593 0.00593 2.02794 R2 2.02201 0.00228 0.00000 0.00595 0.00595 2.02796 R3 2.56096 0.04086 0.00000 0.07434 0.07434 2.63530 R4 2.02201 0.00325 0.00000 0.00850 0.00850 2.03050 R5 2.56096 0.04086 0.00000 0.07434 0.07434 2.63530 R6 2.02201 0.00227 0.00000 0.00593 0.00593 2.02794 R7 2.02201 0.00228 0.00000 0.00595 0.00595 2.02796 A1 2.09440 -0.00764 0.00000 -0.04488 -0.04488 2.04951 A2 2.09440 0.00186 0.00000 0.01092 0.01092 2.10531 A3 2.09440 0.00579 0.00000 0.03396 0.03396 2.12836 A4 2.09440 -0.01083 0.00000 -0.04700 -0.04700 2.04739 A5 2.09440 0.02165 0.00000 0.09400 0.09400 2.18840 A6 2.09440 -0.01083 0.00000 -0.04700 -0.04700 2.04739 A7 2.09440 0.00186 0.00000 0.01092 0.01092 2.10531 A8 2.09440 0.00579 0.00000 0.03396 0.03396 2.12836 A9 2.09440 -0.00764 0.00000 -0.04488 -0.04488 2.04951 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.040861 0.000450 NO RMS Force 0.013330 0.000300 NO Maximum Displacement 0.241157 0.001800 NO RMS Displacement 0.087349 0.001200 NO Predicted change in Energy=-5.325448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065496 0.000000 -0.005822 2 1 0 0.127615 0.000000 1.065518 3 1 0 0.987797 0.000000 -0.554467 4 6 0 -1.173638 0.000000 -0.645581 5 1 0 -1.173638 0.000000 -1.720077 6 6 0 -2.412771 0.000000 -0.005822 7 1 0 -2.474890 0.000000 1.065518 8 1 0 -3.335072 0.000000 -0.554467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073140 0.000000 3 H 1.073149 1.834193 0.000000 4 C 1.394540 2.149678 2.163354 0.000000 5 H 2.115212 3.074540 2.455697 1.074496 0.000000 6 C 2.478268 2.757052 3.444543 1.394540 2.115212 7 H 2.757052 2.602505 3.822898 2.149678 3.074540 8 H 3.444543 3.822898 4.322869 2.163354 2.455697 6 7 8 6 C 0.000000 7 H 1.073140 0.000000 8 H 1.073149 1.834193 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V 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 1.239134 -0.195974 2 1 0 0.000000 1.301253 -1.267315 3 1 0 0.000000 2.161435 0.352670 4 6 0 0.000000 0.000000 0.443784 5 1 0 0.000000 0.000000 1.518280 6 6 0 0.000000 -1.239134 -0.195974 7 1 0 0.000000 -1.301253 -1.267315 8 1 0 0.000000 -2.161435 0.352670 --------------------------------------------------------------------- Rotational constants (GHZ): 55.5729733 10.1725648 8.5986013 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 262144 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 64.7909049179 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 1.92D+00 NAtFMM= 80 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 Initial guess read from the read-write file: Initial guess 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) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (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) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) of initial guess= 0.9511 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343650. SCF Done: E(UHF) = -115.822860067 A.U. after 12 cycles Convg = 0.5469D-08 -V/T = 2.0023 S**2 = 0.9809 Annihilation of the first spin contaminant: S**2 before annihilation 0.9809, after 0.7594 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006677036 0.000000000 0.000488710 2 1 0.000663202 0.000000000 0.000849777 3 1 -0.001489375 0.000000000 -0.000507101 4 6 0.000000000 0.000000000 -0.000465112 5 1 0.000000000 0.000000000 -0.001197659 6 6 0.006677036 0.000000000 0.000488710 7 1 -0.000663202 0.000000000 0.000849777 8 1 0.001489375 0.000000000 -0.000507101 ------------------------------------------------------------------- Cartesian Forces: Max 0.006677036 RMS 0.002026581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006285651 RMS 0.002363254 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.52D-01 RLast= 1.76D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.15742 0.16000 0.16000 0.16000 0.16390 Eigenvalues --- 0.24090 0.37062 0.37230 0.37230 0.37230 Eigenvalues --- 0.37292 0.53930 0.591731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.54904719D-05. Quartic linear search produced a step of -0.16427. Iteration 1 RMS(Cart)= 0.01292493 RMS(Int)= 0.00004622 Iteration 2 RMS(Cart)= 0.00005926 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 2.02794 0.00089 -0.00097 0.00292 0.00194 2.02988 R2 2.02796 -0.00102 -0.00098 -0.00136 -0.00234 2.02562 R3 2.63530 -0.00629 -0.01221 0.00225 -0.00997 2.62533 R4 2.03050 0.00120 -0.00140 0.00402 0.00262 2.03313 R5 2.63530 -0.00629 -0.01221 0.00225 -0.00997 2.62533 R6 2.02794 0.00089 -0.00097 0.00292 0.00194 2.02988 R7 2.02796 -0.00102 -0.00098 -0.00136 -0.00234 2.02562 A1 2.04951 0.00040 0.00737 -0.00404 0.00333 2.05284 A2 2.10531 0.00164 -0.00179 0.01004 0.00824 2.11356 A3 2.12836 -0.00203 -0.00558 -0.00599 -0.01157 2.11679 A4 2.04739 0.00245 0.00772 0.00245 0.01017 2.05756 A5 2.18840 -0.00490 -0.01544 -0.00489 -0.02034 2.16806 A6 2.04739 0.00245 0.00772 0.00245 0.01017 2.05756 A7 2.10531 0.00164 -0.00179 0.01004 0.00824 2.11356 A8 2.12836 -0.00203 -0.00558 -0.00599 -0.01157 2.11679 A9 2.04951 0.00040 0.00737 -0.00404 0.00333 2.05284 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006286 0.000450 NO RMS Force 0.002363 0.000300 NO Maximum Displacement 0.025011 0.001800 NO RMS Displacement 0.012957 0.001200 NO Predicted change in Energy=-1.619665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054266 0.000000 -0.003245 2 1 0 0.114380 0.000000 1.069240 3 1 0 0.974733 0.000000 -0.552550 4 6 0 -1.173638 0.000000 -0.653103 5 1 0 -1.173638 0.000000 -1.728986 6 6 0 -2.401541 0.000000 -0.003245 7 1 0 -2.461655 0.000000 1.069240 8 1 0 -3.322008 0.000000 -0.552550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074168 0.000000 3 H 1.071912 1.835868 0.000000 4 C 1.389267 2.150687 2.150722 0.000000 5 H 2.118001 3.080432 2.449387 1.075884 0.000000 6 C 2.455807 2.734974 3.420667 1.389267 2.118001 7 H 2.734974 2.576035 3.799864 2.150687 3.080432 8 H 3.420667 3.799864 4.296741 2.150722 2.449387 6 7 8 6 C 0.000000 7 H 1.074168 0.000000 8 H 1.071912 1.835868 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V 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 1.227903 -0.199066 2 1 0 0.000000 1.288017 -1.271551 3 1 0 0.000000 2.148370 0.350239 4 6 0 0.000000 0.000000 0.450791 5 1 0 0.000000 0.000000 1.526675 6 6 0 0.000000 -1.227903 -0.199066 7 1 0 0.000000 -1.288017 -1.271551 8 1 0 0.000000 -2.148370 0.350239 --------------------------------------------------------------------- Rotational constants (GHZ): 54.6802885 10.3491098 8.7020997 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 262144 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 65.0100739636 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 1.92D+00 NAtFMM= 80 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 Initial guess read from the read-write file: Initial guess 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) of initial guess= 0.9795 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343650. SCF Done: E(UHF) = -115.823036987 A.U. after 11 cycles Convg = 0.4406D-08 -V/T = 2.0021 S**2 = 0.9754 Annihilation of the first spin contaminant: S**2 before annihilation 0.9754, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000874435 0.000000000 -0.000445667 2 1 0.000144786 0.000000000 -0.000227916 3 1 0.000393577 0.000000000 0.000153770 4 6 0.000000000 0.000000000 0.000760910 5 1 0.000000000 0.000000000 0.000278714 6 6 0.000874435 0.000000000 -0.000445667 7 1 -0.000144786 0.000000000 -0.000227916 8 1 -0.000393577 0.000000000 0.000153770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874435 RMS 0.000358591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000540191 RMS 0.000248042 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.09D+00 RLast= 3.56D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.15809 0.16000 0.16000 0.16000 0.16908 Eigenvalues --- 0.23553 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.38242 0.53581 0.539301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.74348467D-06. Quartic linear search produced a step of -0.02964. Iteration 1 RMS(Cart)= 0.00089811 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 -0.00022 -0.00006 -0.00049 -0.00054 2.02934 R2 2.02562 0.00026 0.00007 0.00057 0.00064 2.02626 R3 2.62533 -0.00054 0.00030 -0.00141 -0.00112 2.62422 R4 2.03313 -0.00028 -0.00008 -0.00061 -0.00069 2.03244 R5 2.62533 -0.00054 0.00030 -0.00141 -0.00112 2.62422 R6 2.02988 -0.00022 -0.00006 -0.00049 -0.00054 2.02934 R7 2.02562 0.00026 0.00007 0.00057 0.00064 2.02626 A1 2.05284 -0.00033 -0.00010 -0.00190 -0.00199 2.05085 A2 2.11356 -0.00001 -0.00024 0.00029 0.00005 2.11361 A3 2.11679 0.00034 0.00034 0.00160 0.00194 2.11873 A4 2.05756 -0.00015 -0.00030 -0.00022 -0.00052 2.05704 A5 2.16806 0.00029 0.00060 0.00044 0.00104 2.16910 A6 2.05756 -0.00015 -0.00030 -0.00022 -0.00052 2.05704 A7 2.11356 -0.00001 -0.00024 0.00029 0.00005 2.11361 A8 2.11679 0.00034 0.00034 0.00160 0.00194 2.11873 A9 2.05284 -0.00033 -0.00010 -0.00190 -0.00199 2.05085 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.001678 0.001800 YES RMS Displacement 0.000898 0.001200 YES Predicted change in Energy=-2.548044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054081 0.000000 -0.003723 2 1 0 0.114789 0.000000 1.068440 3 1 0 0.975621 0.000000 -0.551890 4 6 0 -1.173638 0.000000 -0.652667 5 1 0 -1.173638 0.000000 -1.728186 6 6 0 -2.401356 0.000000 -0.003723 7 1 0 -2.462065 0.000000 1.068440 8 1 0 -3.322896 0.000000 -0.551890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073881 0.000000 3 H 1.072251 1.834803 0.000000 4 C 1.388675 2.149942 2.151620 0.000000 5 H 2.116852 3.079150 2.450099 1.075520 0.000000 6 C 2.455437 2.735054 3.421178 1.388675 2.116852 7 H 2.735054 2.576854 3.800415 2.149942 3.079150 8 H 3.421178 3.800415 4.298516 2.151620 2.450099 6 7 8 6 C 0.000000 7 H 1.073881 0.000000 8 H 1.072251 1.834803 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V 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 1.288427 -1.270865 3 1 0 0.000000 2.149258 0.349466 4 6 0 0.000000 0.000000 0.450242 5 1 0 0.000000 0.000000 1.525762 6 6 0 0.000000 -1.227718 -0.198701 7 1 0 0.000000 -1.288427 -1.270865 8 1 0 0.000000 -2.149258 0.349466 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7802263 10.3493419 8.7047912 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 262144 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 65.0248973545 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 1.92D+00 NAtFMM= 80 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 Initial guess read from the read-write file: Initial guess 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) of initial guess= 0.9752 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 integrals in memory in canonical form, NReq= 1343650. SCF Done: E(UHF) = -115.823039939 A.U. after 10 cycles Convg = 0.1701D-08 -V/T = 2.0020 S**2 = 0.9748 Annihilation of the first spin contaminant: S**2 before annihilation 0.9748, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187160 0.000000000 -0.000173629 2 1 0.000077037 0.000000000 0.000041665 3 1 0.000038818 0.000000000 0.000065484 4 6 0.000000000 0.000000000 0.000164878 5 1 0.000000000 0.000000000 -0.000031918 6 6 0.000187160 0.000000000 -0.000173629 7 1 -0.000077037 0.000000000 0.000041665 8 1 -0.000038818 0.000000000 0.000065484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187160 RMS 0.000087913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101852 RMS 0.000048649 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.16D+00 RLast= 4.64D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.13051 0.16000 0.16000 0.16000 0.17096 Eigenvalues --- 0.23069 0.37088 0.37226 0.37230 0.37230 Eigenvalues --- 0.41416 0.51632 0.539301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71322233D-07. Quartic linear search produced a step of 0.19207. Iteration 1 RMS(Cart)= 0.00030544 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02934 0.00005 -0.00010 0.00023 0.00013 2.02947 R2 2.02626 0.00000 0.00012 -0.00010 0.00002 2.02628 R3 2.62422 -0.00009 -0.00021 -0.00005 -0.00026 2.62396 R4 2.03244 0.00003 -0.00013 0.00021 0.00008 2.03252 R5 2.62422 -0.00009 -0.00021 -0.00005 -0.00026 2.62396 R6 2.02934 0.00005 -0.00010 0.00023 0.00013 2.02947 R7 2.02626 0.00000 0.00012 -0.00010 0.00002 2.02628 A1 2.05085 -0.00010 -0.00038 -0.00044 -0.00082 2.05003 A2 2.11361 0.00005 0.00001 0.00037 0.00038 2.11399 A3 2.11873 0.00005 0.00037 0.00006 0.00044 2.11917 A4 2.05704 -0.00002 -0.00010 -0.00001 -0.00011 2.05693 A5 2.16910 0.00004 0.00020 0.00003 0.00023 2.16933 A6 2.05704 -0.00002 -0.00010 -0.00001 -0.00011 2.05693 A7 2.11361 0.00005 0.00001 0.00037 0.00038 2.11399 A8 2.11873 0.00005 0.00037 0.00006 0.00044 2.11917 A9 2.05085 -0.00010 -0.00038 -0.00044 -0.00082 2.05003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.644637D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0723 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3887 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0755 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3887 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0739 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0723 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.505 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.1007 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.3943 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 117.8599 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.2802 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8599 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.1007 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.3943 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 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(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054081 0.000000 -0.003723 2 1 0 0.114789 0.000000 1.068440 3 1 0 0.975621 0.000000 -0.551890 4 6 0 -1.173638 0.000000 -0.652667 5 1 0 -1.173638 0.000000 -1.728186 6 6 0 -2.401356 0.000000 -0.003723 7 1 0 -2.462065 0.000000 1.068440 8 1 0 -3.322896 0.000000 -0.551890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073881 0.000000 3 H 1.072251 1.834803 0.000000 4 C 1.388675 2.149942 2.151620 0.000000 5 H 2.116852 3.079150 2.450099 1.075520 0.000000 6 C 2.455437 2.735054 3.421178 1.388675 2.116852 7 H 2.735054 2.576854 3.800415 2.149942 3.079150 8 H 3.421178 3.800415 4.298516 2.151620 2.450099 6 7 8 6 C 0.000000 7 H 1.073881 0.000000 8 H 1.072251 1.834803 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V 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 1.288427 -1.270865 3 1 0 0.000000 2.149258 0.349466 4 6 0 0.000000 0.000000 0.450242 5 1 0 0.000000 0.000000 1.525762 6 6 0 0.000000 -1.227718 -0.198701 7 1 0 0.000000 -1.288427 -1.270865 8 1 0 0.000000 -2.149258 0.349466 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7802263 10.3493419 8.7047912 ********************************************************************** 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 0.87947 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 0.34901 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 0.392819 0.389383 0.386910 -0.036096 -0.089424 2 H 0.392819 0.465766 -0.020205 -0.051675 0.001808 0.001491 3 H 0.389383 -0.020205 0.463636 -0.045943 -0.001177 0.002234 4 C 0.386910 -0.051675 -0.045943 5.309905 0.398688 0.386910 5 H -0.036096 0.001808 -0.001177 0.398688 0.444010 -0.036096 6 C -0.089424 0.001491 0.002234 0.386910 -0.036096 5.343686 7 H 0.001491 0.001596 0.000019 -0.051675 0.001808 0.392819 8 H 0.002234 0.000019 -0.000044 -0.045943 -0.001177 0.389383 7 8 1 C 0.001491 0.002234 2 H 0.001596 0.000019 3 H 0.000019 -0.000044 4 C -0.051675 -0.045943 5 H 0.001808 -0.001177 6 C 0.392819 0.389383 7 H 0.465766 -0.020205 8 H -0.020205 0.463636 Mulliken atomic charges: 1 1 C -0.391004 2 H 0.208380 3 H 0.212096 4 C -0.287176 5 H 0.228232 6 C -0.391004 7 H 0.208380 8 H 0.212096 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029472 2 H 0.000000 3 H 0.000000 4 C -0.058944 5 H 0.000000 6 C 0.029472 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159880 -0.018450 -0.018095 -0.008412 -0.004156 -0.030205 2 H -0.018450 -0.072379 0.002507 0.002706 -0.000001 0.000025 3 H -0.018095 0.002507 -0.074778 0.002576 0.000210 -0.000020 4 C -0.008412 0.002706 0.002576 -0.881694 0.015427 -0.008412 5 H -0.004156 -0.000001 0.000210 0.015427 0.050417 -0.004156 6 C -0.030205 0.000025 -0.000020 -0.008412 -0.004156 1.159880 7 H 0.000025 -0.000069 -0.000010 0.002706 -0.000001 -0.018450 8 H -0.000020 -0.000010 0.000005 0.002576 0.000210 -0.018095 7 8 1 C 0.000025 -0.000020 2 H -0.000069 -0.000010 3 H -0.000010 0.000005 4 C 0.002706 0.002576 5 H -0.000001 0.000210 6 C -0.018450 -0.018095 7 H -0.072379 0.002507 8 H 0.002507 -0.074778 Mulliken atomic spin densities: 1 1 C 1.080567 2 H -0.085672 3 H -0.087606 4 C -0.872528 5 H 0.057950 6 C 1.080567 7 H -0.085672 8 H -0.087606 Sum of Mulliken 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= -23.3139 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= 6.502489735454D+01 E-N=-3.990497845287D+02 KE= 1.155872802498D+02 Symmetry A1 KE= 7.311576777553D+01 Symmetry A2 KE= 1.174892856550D+00 Symmetry B1 KE= 1.977206526902D+00 Symmetry B2 KE= 3.931941309084D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18470 207.64085 74.09142 69.26153 2 H(1) -0.02147 -95.94858 -34.23684 -32.00500 3 H(1) -0.02194 -98.04952 -34.98650 -32.70580 4 C(13) -0.16281 -183.03276 -65.31064 -61.05316 5 H(1) 0.01482 66.26262 23.64415 22.10283 6 C(13) 0.18470 207.64085 74.09142 69.26153 7 H(1) -0.02147 -95.94858 -34.23684 -32.00500 8 H(1) -0.02194 -98.04952 -34.98650 -32.70580 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.733143 -0.367575 -0.365568 2 Atom -0.011588 -0.055489 0.067077 3 Atom -0.009547 0.032133 -0.022587 4 Atom -0.478724 0.260073 0.218651 5 Atom -0.004173 0.042100 -0.037926 6 Atom 0.733143 -0.367575 -0.365568 7 Atom -0.011588 -0.055489 0.067077 8 Atom -0.009547 0.032133 -0.022587 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.014873 2 Atom 0.000000 0.000000 -0.003595 3 Atom 0.000000 0.000000 0.063119 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.014873 7 Atom 0.000000 0.000000 0.003595 8 Atom 0.000000 0.000000 -0.063119 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 -0.0556 -29.663 -10.584 -9.894 0.0000 0.9996 0.0293 2 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 -0.0640 -34.158 -12.188 -11.394 0.0000 -0.5488 0.8360 3 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 -0.4787 -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 -0.0379 -20.236 -7.221 -6.750 0.0000 0.0000 1.0000 5 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 -0.3815 -51.191 -18.266 -17.075 0.0000 0.7305 0.6829 6 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 -0.0556 -29.663 -10.584 -9.894 0.0000 0.9996 -0.0293 7 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 -0.0640 -34.158 -12.188 -11.394 0.0000 0.5488 0.8360 8 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 --------------------------------------------------------------------------------- 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 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 Variables: B1=1.07388086 B2=1.07225128 B3=1.38867539 B4=1.0755196 B5=1.38867539 B6=1.07388086 B7=1.07225128 A1=117.50499706 A2=121.39433601 A3=117.85988244 A4=124.28023512 A5=121.10066693 A6=121.39433601 D1=180. D2=0. D3=180. D4=0. D5=180. 1|1|UNPC-UNK|FOpt|UHF|3-21G|C3H5(2)|PCUSER|22-Mar-2010|0||# opt hf/3-2 1g geom=connectivity||CH2CHCH2 optimisation HF/3-21G||0,2|C,0.05408063 52,0.,-0.0037234314|H,0.1147894879,0.,1.0684400577|H,0.9756206189,0.,- 0.5518902479|C,-1.1736376272,0.,-0.6526665804|H,-1.1736376272,0.,-1.72 81861766|C,-2.4013558897,0.,-0.0037234314|H,-2.4620647423,0.,1.0684400 577|H,-3.3228958733,0.,-0.5518902479||Version=IA32W-G03RevE.01|State=2 -A2|HF=-115.8230399|S2=0.974778|S2-1=0.|S2A=0.758981|RMSD=1.701e-009|R MSF=8.791e-005|Thermal=0.|Dipole=0.,0.,-0.0115384|PG=C02V [C2(C1H1),SG V(C2H4)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 22 14:12:55 2010.