Entering Link 1 = C:\G03W\l1.exe PID= 3412. 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-2011 ****************************************** %chk=H:\Comp Labs\Project 3\allylopt.chk %mem=250MB %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; --------------------------- Allyl fragment optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 Variables: B1 1.07 B2 1.4014 B3 1.07 B4 1.07 B5 1.4014 B6 1.07 B7 1.07 A1 119.88653 A2 120.22695 A3 119.88653 A4 120.22695 A5 120.22695 A6 119.88653 D1 0. D2 -180. D3 0. D4 -163.70298 D5 16.29702 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) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.2269 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.8865 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 16.297 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -163.703 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -163.703 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 16.297 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 6 0 1.215033 0.000000 -0.698295 4 1 0 2.142738 0.000000 -0.165131 5 1 0 1.215033 0.000000 -1.768295 6 6 0 -1.215033 0.000000 -0.698295 7 1 0 -2.124228 0.259436 -0.197339 8 1 0 -1.233607 -0.260330 -1.735977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.149092 2.473232 1.070000 0.000000 5 H 2.145501 3.087430 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.430067 3.399837 2.655207 7 H 2.149092 2.487127 3.386581 4.274968 3.699443 8 H 2.145501 3.076209 2.672152 3.732966 2.462652 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001219 0.485262 -0.025349 2 1 0 -0.003899 1.553797 -0.081252 3 6 0 -1.214464 -0.214626 0.020652 4 1 0 -2.143474 0.315862 0.000063 5 1 0 -1.211784 -1.283161 0.076555 6 6 0 1.215523 -0.209528 0.001617 7 1 0 2.125434 0.306209 0.227396 8 1 0 1.234687 -1.259356 -0.204280 --------------------------------------------------------------------- Rotational constants (GHZ): 51.0108691 10.5844864 8.8017243 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A 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 64.9585382787 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. 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= 1343604. SCF Done: E(UHF) = -115.818829890 A.U. after 15 cycles Convg = 0.9801D-08 -V/T = 2.0021 S**2 = 0.9974 Annihilation of the first spin contaminant: S**2 before annihilation 0.9974, after 0.7606 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17233 -11.17191 -11.16570 -1.06996 -0.94041 Alpha occ. eigenvalues -- -0.75890 -0.65671 -0.59950 -0.53618 -0.52039 Alpha occ. eigenvalues -- -0.45144 -0.33627 Alpha virt. eigenvalues -- 0.22300 0.28603 0.30821 0.33134 0.38270 Alpha virt. eigenvalues -- 0.38844 0.52272 0.56785 0.89569 0.90556 Alpha virt. eigenvalues -- 0.94513 1.00464 1.01856 1.07567 1.12081 Alpha virt. eigenvalues -- 1.12581 1.31313 1.34745 1.38637 1.40382 Alpha virt. eigenvalues -- 1.56555 1.60227 1.72724 1.83586 2.05437 Beta occ. eigenvalues -- -11.18144 -11.15261 -11.15165 -1.05523 -0.86340 Beta occ. eigenvalues -- -0.75113 -0.64615 -0.58876 -0.52509 -0.51561 Beta occ. eigenvalues -- -0.40094 Beta virt. eigenvalues -- 0.13434 0.25684 0.29565 0.31583 0.35208 Beta virt. eigenvalues -- 0.38991 0.39296 0.52411 0.57385 0.90199 Beta virt. eigenvalues -- 0.91055 1.00728 1.02787 1.08238 1.10444 Beta virt. eigenvalues -- 1.11438 1.13092 1.31778 1.35844 1.38825 Beta virt. eigenvalues -- 1.41055 1.57076 1.60447 1.73915 1.87530 Beta virt. eigenvalues -- 2.05025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.328278 0.398097 0.386431 -0.046779 -0.052025 0.376222 2 H 0.398097 0.435259 -0.032880 -0.000799 0.001614 -0.032928 3 C 0.386431 -0.032880 5.354886 0.387952 0.394240 -0.101597 4 H -0.046779 -0.000799 0.387952 0.464299 -0.018229 0.002623 5 H -0.052025 0.001614 0.394240 -0.018229 0.460706 0.001442 6 C 0.376222 -0.032928 -0.101597 0.002623 0.001442 5.364879 7 H -0.047683 -0.000901 0.002604 -0.000049 0.000036 0.387694 8 H -0.052425 0.001656 0.000933 0.000035 0.001666 0.393649 7 8 1 C -0.047683 -0.052425 2 H -0.000901 0.001656 3 C 0.002604 0.000933 4 H -0.000049 0.000035 5 H 0.000036 0.001666 6 C 0.387694 0.393649 7 H 0.465633 -0.018515 8 H -0.018515 0.461894 Mulliken atomic charges: 1 1 C -0.290115 2 H 0.230882 3 C -0.392569 4 H 0.210947 5 H 0.210551 6 C -0.391984 7 H 0.211181 8 H 0.211106 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.059233 2 H 0.000000 3 C 0.028929 4 H 0.000000 5 H 0.000000 6 C 0.030304 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 -0.917147 0.016179 -0.005192 0.003049 0.002846 -0.008004 2 H 0.016179 0.054612 -0.004382 0.000286 0.000007 -0.004618 3 C -0.005192 -0.004382 1.160009 -0.018758 -0.019203 -0.033739 4 H 0.003049 0.000286 -0.018758 -0.073306 0.002322 0.000063 5 H 0.002846 0.000007 -0.019203 0.002322 -0.071950 0.000309 6 C -0.008004 -0.004618 -0.033739 0.000063 0.000309 1.199373 7 H 0.003765 0.000193 -0.000030 0.000006 -0.000016 -0.019073 8 H 0.003466 0.000001 0.000224 -0.000014 0.000000 -0.020101 7 8 1 C 0.003765 0.003466 2 H 0.000193 0.000001 3 C -0.000030 0.000224 4 H 0.000006 -0.000014 5 H -0.000016 0.000000 6 C -0.019073 -0.020101 7 H -0.079384 0.002692 8 H 0.002692 -0.076767 Mulliken atomic spin densities: 1 1 C -0.901037 2 H 0.062277 3 C 1.078928 4 H -0.086351 5 H -0.085684 6 C 1.114211 7 H -0.091847 8 H -0.090498 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 177.7924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0054 Y= 0.0367 Z= -0.0068 Tot= 0.0377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0857 YY= -17.5693 ZZ= -22.2826 XY= -0.0283 XZ= 0.2017 YZ= 0.1369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2268 YY= 1.7432 ZZ= -2.9701 XY= -0.0283 XZ= 0.2017 YZ= 0.1369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2253 YYY= -0.2676 ZZZ= -0.0057 XYY= -0.0550 XXY= 1.0288 XXZ= 0.7326 XZZ= 0.1850 YZZ= -0.0170 YYZ= -0.4057 XYZ= 0.5973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.0262 YYYY= -46.3860 ZZZZ= -23.7716 XXXY= -0.3438 XXXZ= 1.9674 YYYX= 0.0478 YYYZ= 0.1039 ZZZX= 0.2240 ZZZY= 0.1447 XXYY= -34.8199 XXZZ= -34.6790 YYZZ= -13.4164 XXYZ= 0.6382 YYXZ= -0.3835 ZZXY= -0.0195 N-N= 6.495853827869D+01 E-N=-3.989160049603D+02 KE= 1.155729872757D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.17008 -191.20636 -68.22718 -63.77958 2 H(1) 0.01644 73.49430 26.22459 24.51506 3 C(13) 0.18848 211.88645 75.60635 70.67771 4 H(1) -0.02161 -96.57235 -34.45942 -32.21307 5 H(1) -0.02155 -96.32460 -34.37101 -32.13043 6 C(13) 0.19219 216.06029 77.09568 72.06996 7 H(1) -0.02327 -104.01293 -37.11440 -34.69498 8 H(1) -0.02302 -102.90641 -36.71956 -34.32588 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.261877 0.234024 -0.495902 2 Atom 0.043557 -0.039874 -0.003683 3 Atom -0.358940 -0.363898 0.722838 4 Atom 0.033786 -0.024179 -0.009606 5 Atom -0.054223 0.066333 -0.012110 6 Atom -0.354769 -0.340364 0.695133 7 Atom 0.031846 -0.025631 -0.006215 8 Atom -0.056306 0.066180 -0.009874 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000093 -0.003495 -0.036077 2 Atom -0.000244 -0.000754 0.001813 3 Atom -0.010817 0.038591 0.062924 4 Atom -0.062671 0.003753 0.001521 5 Atom -0.003875 0.001936 -0.001634 6 Atom 0.042454 -0.149758 -0.204689 7 Atom 0.063251 0.017493 0.005578 8 Atom 0.003207 -0.007327 0.016136 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4977 -66.786 -23.831 -22.277 0.0046 0.0492 0.9988 1 C(13) Bbb 0.2358 31.642 11.291 10.555 -0.0102 0.9987 -0.0492 Bcc 0.2619 35.144 12.540 11.723 0.9999 0.0099 -0.0051 Baa -0.0400 -21.323 -7.609 -7.113 0.0025 0.9988 -0.0498 2 H(1) Bbb -0.0036 -1.923 -0.686 -0.642 0.0162 0.0498 0.9986 Bcc 0.0436 23.247 8.295 7.754 0.9999 -0.0033 -0.0161 Baa -0.3774 -50.645 -18.071 -16.893 0.6042 0.7940 -0.0666 3 C(13) Bbb -0.3504 -47.018 -16.777 -15.684 0.7960 -0.6052 0.0069 Bcc 0.7278 97.663 34.848 32.577 0.0349 0.0572 0.9978 Baa -0.0644 -34.384 -12.269 -11.469 0.5385 0.8405 -0.0602 4 H(1) Bbb -0.0095 -5.054 -1.804 -1.686 0.0088 0.0658 0.9978 Bcc 0.0739 39.439 14.073 13.155 0.8426 -0.5379 0.0281 Baa -0.0544 -29.042 -10.363 -9.687 0.9985 0.0314 -0.0445 5 H(1) Bbb -0.0121 -6.436 -2.297 -2.147 0.0438 0.0230 0.9988 Bcc 0.0665 35.478 12.660 11.834 -0.0324 0.9992 -0.0216 Baa -0.3915 -52.538 -18.747 -17.525 -0.6616 0.7482 0.0498 6 C(13) Bbb -0.3643 -48.880 -17.442 -16.305 0.7370 0.6366 0.2272 Bcc 0.7558 101.418 36.189 33.829 -0.1383 -0.1870 0.9726 Baa -0.0668 -35.619 -12.710 -11.881 -0.5484 0.8322 0.0818 7 H(1) Bbb -0.0096 -5.140 -1.834 -1.715 -0.1321 -0.1828 0.9742 Bcc 0.0764 40.759 14.544 13.596 0.8257 0.5234 0.2102 Baa -0.0577 -30.786 -10.985 -10.269 0.9849 -0.0472 0.1668 8 H(1) Bbb -0.0118 -6.287 -2.243 -2.097 -0.1728 -0.1928 0.9659 Bcc 0.0695 37.074 13.229 12.366 0.0135 0.9801 0.1980 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005817648 -0.001374795 -0.024029649 2 1 0.000232122 0.005585939 0.002695295 3 6 -0.010485260 -0.004019475 0.017298719 4 1 0.003632743 -0.000033916 -0.002757013 5 1 0.003096891 -0.000245332 -0.001988764 6 6 0.004834905 -0.000184340 0.013743970 7 1 -0.004642947 -0.005399235 -0.001384342 8 1 -0.002486102 0.005671152 -0.003578216 ------------------------------------------------------------------- Cartesian Forces: Max 0.024029649 RMS 0.007712291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014266997 RMS 0.005023310 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 --- 0.02070 0.02070 0.02070 0.02070 0.02070 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 0.45389 0.453891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.89790103D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.07102797 RMS(Int)= 0.00333972 Iteration 2 RMS(Cart)= 0.00361031 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00270 0.00000 0.00548 0.00548 2.02749 R2 2.64826 -0.00951 0.00000 -0.01591 -0.01591 2.63235 R3 2.64826 -0.00239 0.00000 -0.00399 -0.00399 2.64427 R4 2.02201 0.00178 0.00000 0.00361 0.00361 2.02562 R5 2.02201 0.00199 0.00000 0.00405 0.00405 2.02605 R6 2.02201 0.00199 0.00000 0.00404 0.00404 2.02605 R7 2.02201 0.00213 0.00000 0.00434 0.00434 2.02635 A1 2.09241 -0.00737 0.00000 -0.02538 -0.02538 2.06703 A2 2.09241 -0.00690 0.00000 -0.02320 -0.02320 2.06921 A3 2.09836 0.01427 0.00000 0.04859 0.04859 2.14694 A4 2.09836 0.00357 0.00000 0.01658 0.01657 2.11493 A5 2.09241 0.00134 0.00000 0.00623 0.00622 2.09864 A6 2.09241 -0.00492 0.00000 -0.02281 -0.02281 2.06960 A7 2.09836 0.00356 0.00000 0.01651 0.01649 2.11484 A8 2.09241 0.00157 0.00000 0.00729 0.00727 2.09969 A9 2.09241 -0.00513 0.00000 -0.02380 -0.02382 2.06859 D1 0.00000 0.00002 0.00000 0.00049 0.00049 0.00049 D2 3.14159 -0.00023 0.00000 -0.00659 -0.00659 3.13500 D3 3.14159 0.00004 0.00000 0.00123 0.00123 -3.14036 D4 0.00000 -0.00020 0.00000 -0.00585 -0.00585 -0.00585 D5 0.28444 -0.00479 0.00000 -0.13844 -0.13844 0.14600 D6 -2.85716 -0.00522 0.00000 -0.15087 -0.15087 -3.00803 D7 -2.85716 -0.00481 0.00000 -0.13918 -0.13918 -2.99634 D8 0.28444 -0.00524 0.00000 -0.15162 -0.15162 0.13282 Item Value Threshold Converged? Maximum Force 0.014267 0.000450 NO RMS Force 0.005023 0.000300 NO Maximum Displacement 0.191984 0.001800 NO RMS Displacement 0.071260 0.001200 NO Predicted change in Energy=-3.057380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002354 0.017190 -0.026288 2 1 0 0.004298 0.054560 1.045960 3 6 0 1.226085 -0.013645 -0.691061 4 1 0 2.151666 -0.001040 -0.150564 5 1 0 1.257993 -0.057283 -1.761838 6 6 0 -1.227889 0.000782 -0.692799 7 1 0 -2.147454 0.157842 -0.164390 8 1 0 -1.267117 -0.159300 -1.752353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072901 0.000000 3 C 1.392979 2.124773 0.000000 4 H 2.152978 2.458851 1.071912 0.000000 5 H 2.143433 3.077010 1.072141 1.843371 0.000000 6 C 1.399287 2.131774 2.454017 3.422778 2.706626 7 H 2.158826 2.470962 3.418707 4.302077 3.767650 8 H 2.149885 3.081037 2.713598 3.778736 2.527188 6 7 8 6 C 0.000000 7 H 1.072140 0.000000 8 H 1.072296 1.843149 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003156 0.462693 -0.012647 2 1 0 -0.007234 1.535174 -0.042383 3 6 0 -1.225574 -0.204784 0.011006 4 1 0 -2.152243 0.333870 -0.000489 5 1 0 -1.255414 -1.276246 0.034749 6 6 0 1.228415 -0.201448 -0.000270 7 1 0 2.148315 0.337311 0.113772 8 1 0 1.268472 -1.268873 -0.094185 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4729189 10.3794140 8.7005856 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A 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 64.9054895169 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 0.9935 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= 1343604. SCF Done: E(UHF) = -115.822101285 A.U. after 13 cycles Convg = 0.6565D-08 -V/T = 2.0022 S**2 = 0.9845 Annihilation of the first spin contaminant: S**2 before annihilation 0.9845, after 0.7597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428024 -0.000849633 -0.009555501 2 1 -0.000314105 0.002997028 0.001377120 3 6 -0.005694614 -0.002149005 0.005705250 4 1 0.000794128 -0.000037056 -0.001190935 5 1 0.002023996 0.000040062 -0.001060942 6 6 0.006933687 0.000247623 0.006703581 7 1 -0.000824640 -0.003037210 -0.000619365 8 1 -0.001490429 0.002788191 -0.001359209 ------------------------------------------------------------------- Cartesian Forces: Max 0.009555501 RMS 0.003518542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006311264 RMS 0.002267241 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= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01752 0.02070 0.02070 0.02071 0.02097 Eigenvalues --- 0.15366 0.16000 0.16000 0.16000 0.16321 Eigenvalues --- 0.22454 0.37037 0.37230 0.37230 0.37230 Eigenvalues --- 0.37350 0.44187 0.469801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.67454345D-04. Quartic linear search produced a step of 0.74801. Iteration 1 RMS(Cart)= 0.06508775 RMS(Int)= 0.00306232 Iteration 2 RMS(Cart)= 0.00319199 RMS(Int)= 0.00001686 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00001572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00148 0.00410 0.00198 0.00608 2.03357 R2 2.63235 -0.00413 -0.01190 -0.00153 -0.01343 2.61892 R3 2.64427 -0.00631 -0.00299 -0.02064 -0.02362 2.62065 R4 2.02562 0.00008 0.00270 -0.00286 -0.00016 2.02546 R5 2.02605 0.00112 0.00303 0.00158 0.00461 2.03066 R6 2.02605 -0.00004 0.00302 -0.00385 -0.00083 2.02522 R7 2.02635 0.00098 0.00325 0.00067 0.00392 2.03027 A1 2.06703 -0.00156 -0.01899 0.01190 -0.00709 2.05994 A2 2.06921 -0.00223 -0.01736 0.00255 -0.01482 2.05439 A3 2.14694 0.00379 0.03634 -0.01444 0.02190 2.16884 A4 2.11493 0.00059 0.01239 -0.00893 0.00344 2.11837 A5 2.09864 0.00172 0.00465 0.01302 0.01765 2.11629 A6 2.06960 -0.00231 -0.01707 -0.00399 -0.02108 2.04852 A7 2.11484 0.00058 0.01233 -0.00885 0.00345 2.11829 A8 2.09969 0.00139 0.00544 0.00841 0.01381 2.11350 A9 2.06859 -0.00197 -0.01782 0.00067 -0.01719 2.05140 D1 0.00049 0.00002 0.00036 0.00078 0.00115 0.00163 D2 3.13500 0.00012 -0.00493 0.01733 0.01241 -3.13577 D3 -3.14036 -0.00005 0.00092 -0.00523 -0.00431 3.13851 D4 -0.00585 0.00005 -0.00437 0.01133 0.00695 0.00110 D5 0.14600 -0.00260 -0.10356 -0.05113 -0.15468 -0.00869 D6 -3.00803 -0.00252 -0.11285 -0.02976 -0.14261 3.13255 D7 -2.99634 -0.00254 -0.10411 -0.04512 -0.14924 3.13761 D8 0.13282 -0.00245 -0.11341 -0.02375 -0.13716 -0.00434 Item Value Threshold Converged? Maximum Force 0.006311 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.194308 0.001800 NO RMS Displacement 0.065136 0.001200 NO Predicted change in Energy=-1.024872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000853 0.032400 -0.042641 2 1 0 -0.000736 0.111824 1.030541 3 6 0 1.225060 -0.031653 -0.689054 4 1 0 2.146716 -0.004932 -0.142568 5 1 0 1.287232 -0.106296 -1.759233 6 6 0 -1.225763 0.006247 -0.689096 7 1 0 -2.145926 0.055019 -0.141859 8 1 0 -1.287500 -0.063504 -1.759422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076118 0.000000 3 C 1.385871 2.116641 0.000000 4 H 2.148513 2.449769 1.071826 0.000000 5 H 2.149581 3.080467 1.074579 1.833737 0.000000 6 C 1.386786 2.113998 2.451117 3.416495 2.733680 7 H 2.149190 2.445320 3.416209 4.293061 3.798486 8 H 2.148578 3.077400 2.731238 3.796247 2.575088 6 7 8 6 C 0.000000 7 H 1.071703 0.000000 8 H 1.074371 1.835062 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000233 -0.449610 -0.000387 2 1 0 -0.002849 -1.525714 0.004066 3 6 0 1.225445 0.198072 -0.000775 4 1 0 2.146443 -0.350168 0.001731 5 1 0 1.289030 1.270767 0.000245 6 6 0 -1.225671 0.198721 0.000031 7 1 0 -2.146615 -0.349365 -0.003326 8 1 0 -1.286055 1.271386 0.004071 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8295465 10.3823678 8.7294109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A 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 65.0959192864 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 1.1819 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= 1343604. SCF Done: E(UHF) = -115.823025283 A.U. after 16 cycles Convg = 0.6809D-08 -V/T = 2.0019 S**2 = 0.9724 Annihilation of the first spin contaminant: S**2 before annihilation 0.9724, after 0.7588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893856 0.000520263 0.001692524 2 1 0.000411483 -0.000374737 -0.000338971 3 6 0.002137282 0.000095201 -0.001097991 4 1 0.000391500 -0.000046423 0.000119414 5 1 -0.000239568 -0.000079493 0.000464470 6 6 -0.001166550 -0.000096039 -0.001169219 7 1 -0.000480106 0.000125635 0.000012245 8 1 -0.000160185 -0.000144408 0.000317528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137282 RMS 0.000756131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002263390 RMS 0.000673949 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= 9.02D-01 RLast= 2.97D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01883 0.02070 0.02070 0.02081 0.02104 Eigenvalues --- 0.15274 0.16000 0.16000 0.16029 0.16298 Eigenvalues --- 0.22061 0.37143 0.37230 0.37230 0.37236 Eigenvalues --- 0.37347 0.45776 0.470941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.25112182D-05. Quartic linear search produced a step of -0.06792. Iteration 1 RMS(Cart)= 0.00374188 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03357 -0.00037 -0.00041 -0.00059 -0.00100 2.03256 R2 2.61892 0.00226 0.00091 0.00399 0.00490 2.62381 R3 2.62065 0.00199 0.00160 0.00267 0.00428 2.62492 R4 2.02546 0.00040 0.00001 0.00096 0.00097 2.02643 R5 2.03066 -0.00047 -0.00031 -0.00094 -0.00125 2.02941 R6 2.02522 0.00042 0.00006 0.00098 0.00104 2.02626 R7 2.03027 -0.00030 -0.00027 -0.00054 -0.00081 2.02946 A1 2.05994 -0.00061 0.00048 -0.00350 -0.00303 2.05692 A2 2.05439 0.00024 0.00101 0.00097 0.00197 2.05636 A3 2.16884 0.00037 -0.00149 0.00256 0.00107 2.16990 A4 2.11837 0.00028 -0.00023 0.00172 0.00148 2.11985 A5 2.11629 -0.00035 -0.00120 -0.00100 -0.00221 2.11408 A6 2.04852 0.00007 0.00143 -0.00069 0.00073 2.04925 A7 2.11829 0.00019 -0.00023 0.00120 0.00096 2.11925 A8 2.11350 0.00008 -0.00094 0.00130 0.00036 2.11386 A9 2.05140 -0.00027 0.00117 -0.00249 -0.00132 2.05008 D1 0.00163 -0.00004 -0.00008 -0.00153 -0.00161 0.00002 D2 -3.13577 -0.00018 -0.00084 -0.00721 -0.00805 3.13937 D3 3.13851 0.00012 0.00029 0.00518 0.00547 -3.13920 D4 0.00110 -0.00002 -0.00047 -0.00049 -0.00097 0.00014 D5 -0.00869 0.00018 0.01051 -0.00184 0.00867 -0.00001 D6 3.13255 0.00022 0.00969 0.00098 0.01067 -3.13996 D7 3.13761 0.00002 0.01014 -0.00852 0.00161 3.13922 D8 -0.00434 0.00007 0.00932 -0.00570 0.00361 -0.00073 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.007009 0.001800 NO RMS Displacement 0.003739 0.001200 NO Predicted change in Energy=-1.642600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000555 0.034763 -0.042419 2 1 0 0.001114 0.108576 1.030632 3 6 0 1.227674 -0.029195 -0.688884 4 1 0 2.150003 -0.006260 -0.142354 5 1 0 1.288433 -0.105788 -1.758342 6 6 0 -1.228159 0.007021 -0.689681 7 1 0 -2.149239 0.057202 -0.143040 8 1 0 -1.290444 -0.067213 -1.759243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075586 0.000000 3 C 1.388463 2.116640 0.000000 4 H 2.152161 2.450879 1.072339 0.000000 5 H 2.150065 3.079208 1.073918 1.834019 0.000000 6 C 1.389049 2.116814 2.456100 3.422239 2.736420 7 H 2.152265 2.450339 3.421835 4.299710 3.801757 8 H 2.150480 3.079355 2.736427 3.801936 2.579165 6 7 8 6 C 0.000000 7 H 1.072252 0.000000 8 H 1.073943 1.834428 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000211 -0.449953 -0.000611 2 1 0 -0.000021 -1.525539 0.000780 3 6 0 -1.227936 0.198523 -0.000123 4 1 0 -2.149999 -0.348932 0.001603 5 1 0 -1.289479 1.270676 0.000603 6 6 0 1.228164 0.198544 -0.000065 7 1 0 2.149712 -0.349609 0.001694 8 1 0 1.289686 1.270723 0.000117 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8189300 10.3428298 8.7011626 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A 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 65.0175515464 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 1.1090 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= 1343604. SCF Done: E(UHF) = -115.823039438 A.U. after 16 cycles Convg = 0.8167D-08 -V/T = 2.0020 S**2 = 0.9749 Annihilation of the first spin contaminant: S**2 before annihilation 0.9749, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311572 -0.000164587 0.000002216 2 1 0.000023767 0.000080241 -0.000006668 3 6 0.000009515 -0.000053400 -0.000077950 4 1 -0.000104144 0.000050323 0.000053128 5 1 -0.000035895 0.000041912 -0.000049795 6 6 0.000406740 -0.000022637 0.000073693 7 1 0.000019797 0.000041959 0.000019485 8 1 -0.000008208 0.000026190 -0.000014108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406740 RMS 0.000118467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000407796 RMS 0.000104072 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= 8.62D-01 RLast= 1.94D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01871 0.02068 0.02070 0.02096 0.02301 Eigenvalues --- 0.15313 0.15592 0.16000 0.16022 0.16450 Eigenvalues --- 0.22428 0.37086 0.37208 0.37230 0.37241 Eigenvalues --- 0.37340 0.44774 0.512191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.10624243D-07. Quartic linear search produced a step of -0.11402. Iteration 1 RMS(Cart)= 0.00118853 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03256 0.00000 0.00011 -0.00015 -0.00004 2.03253 R2 2.62381 -0.00008 -0.00056 0.00053 -0.00003 2.62379 R3 2.62492 -0.00041 -0.00049 -0.00010 -0.00059 2.62433 R4 2.02643 -0.00006 -0.00011 0.00000 -0.00011 2.02632 R5 2.02941 0.00004 0.00014 -0.00008 0.00007 2.02948 R6 2.02626 -0.00001 -0.00012 0.00015 0.00003 2.02629 R7 2.02946 0.00001 0.00009 -0.00009 0.00001 2.02946 A1 2.05692 0.00005 0.00034 -0.00031 0.00004 2.05696 A2 2.05636 0.00010 -0.00022 0.00068 0.00046 2.05682 A3 2.16990 -0.00015 -0.00012 -0.00037 -0.00049 2.16941 A4 2.11985 -0.00011 -0.00017 -0.00036 -0.00053 2.11932 A5 2.11408 0.00002 0.00025 -0.00028 -0.00002 2.11406 A6 2.04925 0.00010 -0.00008 0.00064 0.00056 2.04981 A7 2.11925 -0.00004 -0.00011 -0.00007 -0.00018 2.11907 A8 2.11386 0.00003 -0.00004 0.00018 0.00014 2.11399 A9 2.05008 0.00001 0.00015 -0.00011 0.00004 2.05012 D1 0.00002 0.00000 0.00018 -0.00020 -0.00002 0.00000 D2 3.13937 0.00008 0.00092 0.00211 0.00303 -3.14079 D3 -3.13920 -0.00008 -0.00062 -0.00253 -0.00315 3.14083 D4 0.00014 0.00000 0.00011 -0.00021 -0.00010 0.00004 D5 -0.00001 0.00000 -0.00099 0.00116 0.00017 0.00015 D6 -3.13996 -0.00006 -0.00122 -0.00117 -0.00239 3.14083 D7 3.13922 0.00007 -0.00018 0.00348 0.00330 -3.14067 D8 -0.00073 0.00002 -0.00041 0.00115 0.00074 0.00001 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.003063 0.001800 NO RMS Displacement 0.001189 0.001200 YES Predicted change in Energy=-6.900281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000452 0.033142 -0.042146 2 1 0 0.001246 0.108534 1.030775 3 6 0 1.227418 -0.030034 -0.688947 4 1 0 2.149569 -0.004939 -0.142324 5 1 0 1.287920 -0.105336 -1.758547 6 6 0 -1.227805 0.006255 -0.689644 7 1 0 -2.148913 0.058761 -0.143233 8 1 0 -1.289950 -0.067276 -1.759266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075567 0.000000 3 C 1.388448 2.116635 0.000000 4 H 2.151787 2.450373 1.072282 0.000000 5 H 2.150066 3.079219 1.073953 1.834311 0.000000 6 C 1.388738 2.116807 2.455492 3.421453 2.735668 7 H 2.151893 2.450297 3.421300 4.298953 3.801051 8 H 2.150284 3.079355 2.735710 3.801142 2.578151 6 7 8 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073946 1.834467 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000110 -0.450108 -0.000197 2 1 0 0.000099 -1.525675 0.000300 3 6 0 1.227689 0.198612 -0.000047 4 1 0 2.149526 -0.349115 0.000540 5 1 0 1.288989 1.270815 0.000220 6 6 0 -1.227803 0.198602 -0.000067 7 1 0 -2.149428 -0.349456 0.000649 8 1 0 -1.289162 1.270794 0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7991379 10.3478828 8.7042366 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A 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 65.0245335441 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 1.1125 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= 1343604. SCF Done: E(UHF) = -115.823040029 A.U. after 16 cycles Convg = 0.8008D-08 -V/T = 2.0020 S**2 = 0.9747 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144950 0.000051343 -0.000035610 2 1 0.000000050 -0.000028933 0.000005968 3 6 0.000044819 0.000015877 -0.000036321 4 1 -0.000025011 -0.000013662 0.000012372 5 1 -0.000008695 -0.000017017 -0.000005146 6 6 0.000133712 0.000028228 0.000069021 7 1 0.000005036 -0.000019332 -0.000007020 8 1 -0.000004961 -0.000016502 -0.000003263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144950 RMS 0.000047836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145566 RMS 0.000033472 Search for a local minimum. Step number 5 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 5 Trust test= 8.56D-01 RLast= 6.14D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01907 0.02066 0.02071 0.02091 0.03287 Eigenvalues --- 0.14724 0.15342 0.16000 0.16014 0.16341 Eigenvalues --- 0.22139 0.37029 0.37181 0.37231 0.37238 Eigenvalues --- 0.37293 0.42941 0.463561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28110735D-07. Quartic linear search produced a step of -0.12794. Iteration 1 RMS(Cart)= 0.00032565 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00000 0.00000 0.00000 0.00001 2.03253 R2 2.62379 0.00002 0.00000 0.00003 0.00003 2.62382 R3 2.62433 -0.00015 0.00008 -0.00041 -0.00033 2.62400 R4 2.02632 -0.00002 0.00001 -0.00006 -0.00004 2.02628 R5 2.02948 0.00001 -0.00001 0.00003 0.00002 2.02950 R6 2.02629 -0.00001 0.00000 -0.00001 -0.00001 2.02628 R7 2.02946 0.00000 0.00000 0.00001 0.00001 2.02948 A1 2.05696 0.00001 0.00000 0.00003 0.00002 2.05698 A2 2.05682 0.00001 -0.00006 0.00013 0.00007 2.05689 A3 2.16941 -0.00002 0.00006 -0.00016 -0.00010 2.16931 A4 2.11932 -0.00002 0.00007 -0.00024 -0.00017 2.11915 A5 2.11406 0.00000 0.00000 0.00001 0.00001 2.11407 A6 2.04981 0.00002 -0.00007 0.00023 0.00016 2.04997 A7 2.11907 0.00000 0.00002 -0.00001 0.00001 2.11908 A8 2.11399 0.00000 -0.00002 0.00005 0.00003 2.11403 A9 2.05012 -0.00001 0.00000 -0.00003 -0.00004 2.05008 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -3.14079 -0.00003 -0.00039 -0.00045 -0.00084 3.14156 D3 3.14083 0.00003 0.00040 0.00035 0.00075 3.14158 D4 0.00004 0.00000 0.00001 -0.00008 -0.00007 -0.00003 D5 0.00015 0.00000 -0.00002 -0.00014 -0.00016 0.00000 D6 3.14083 0.00003 0.00031 0.00051 0.00082 -3.14153 D7 -3.14067 -0.00003 -0.00042 -0.00051 -0.00093 3.14159 D8 0.00001 0.00000 -0.00009 0.00014 0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-7.709019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3884 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3887 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0723 -DE/DX = 0.0 ! ! R5 R(3,5) 1.074 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.855 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.847 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.298 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4281 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1266 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4453 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.4139 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.123 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4631 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0461 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.9563 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0022 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0088 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -180.0434 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0527 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000452 0.033142 -0.042146 2 1 0 0.001246 0.108534 1.030775 3 6 0 1.227418 -0.030034 -0.688947 4 1 0 2.149569 -0.004939 -0.142324 5 1 0 1.287920 -0.105336 -1.758547 6 6 0 -1.227805 0.006255 -0.689644 7 1 0 -2.148913 0.058761 -0.143233 8 1 0 -1.289950 -0.067276 -1.759266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075567 0.000000 3 C 1.388448 2.116635 0.000000 4 H 2.151787 2.450373 1.072282 0.000000 5 H 2.150066 3.079219 1.073953 1.834311 0.000000 6 C 1.388738 2.116807 2.455492 3.421453 2.735668 7 H 2.151893 2.450297 3.421300 4.298953 3.801051 8 H 2.150284 3.079355 2.735710 3.801142 2.578151 6 7 8 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073946 1.834467 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000110 -0.450108 -0.000197 2 1 0 0.000099 -1.525675 0.000300 3 6 0 1.227689 0.198612 -0.000047 4 1 0 2.149526 -0.349115 0.000540 5 1 0 1.288989 1.270815 0.000220 6 6 0 -1.227803 0.198602 -0.000067 7 1 0 -2.149428 -0.349456 0.000649 8 1 0 -1.289162 1.270794 0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7991379 10.3478828 8.7042366 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17297 -11.17270 -11.16515 -1.07191 -0.94487 Alpha occ. eigenvalues -- -0.75874 -0.65681 -0.60320 -0.54000 -0.50761 Alpha occ. eigenvalues -- -0.46074 -0.33666 Alpha virt. eigenvalues -- 0.23151 0.28172 0.30867 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39115 0.53007 0.58430 0.87934 0.90297 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02662 1.08342 1.12329 Alpha virt. eigenvalues -- 1.12847 1.30905 1.34490 1.38285 1.41028 Alpha virt. eigenvalues -- 1.56111 1.60756 1.73846 1.82609 2.07169 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05741 -0.86916 Beta occ. eigenvalues -- -0.74874 -0.64756 -0.59269 -0.52854 -0.50413 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13006 0.27090 0.28822 0.31854 0.34897 Beta virt. eigenvalues -- 0.38797 0.39225 0.53163 0.59057 0.88560 Beta virt. eigenvalues -- 0.90776 1.00469 1.03557 1.09276 1.10780 Beta virt. eigenvalues -- 1.11226 1.13332 1.31474 1.35480 1.38390 Beta virt. eigenvalues -- 1.41725 1.56669 1.61111 1.74684 1.86432 Beta virt. eigenvalues -- 2.06953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309690 0.398680 0.387034 -0.045903 -0.051650 0.386929 2 H 0.398680 0.444034 -0.036116 -0.001181 0.001809 -0.036103 3 C 0.387034 -0.036116 5.343496 0.389378 0.392804 -0.089388 4 H -0.045903 -0.001181 0.389378 0.463681 -0.020263 0.002232 5 H -0.051650 0.001809 0.392804 -0.020263 0.465859 0.001486 6 C 0.386929 -0.036103 -0.089388 0.002232 0.001486 5.343630 7 H -0.045907 -0.001178 0.002232 -0.000043 0.000019 0.389363 8 H -0.051634 0.001808 0.001493 0.000019 0.001594 0.392784 7 8 1 C -0.045907 -0.051634 2 H -0.001178 0.001808 3 C 0.002232 0.001493 4 H -0.000043 0.000019 5 H 0.000019 0.001594 6 C 0.389363 0.392784 7 H 0.463682 -0.020250 8 H -0.020250 0.465829 Mulliken atomic charges: 1 1 C -0.287241 2 H 0.228247 3 C -0.390933 4 H 0.212081 5 H 0.208342 6 C -0.390933 7 H 0.212081 8 H 0.208356 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058994 2 H 0.000000 3 C 0.029489 4 H 0.000000 5 H 0.000000 6 C 0.029505 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 -0.881618 0.015428 -0.008385 0.002570 0.002704 -0.008414 2 H 0.015428 0.050421 -0.004158 0.000210 -0.000001 -0.004159 3 C -0.008385 -0.004158 1.159514 -0.018088 -0.018442 -0.030201 4 H 0.002570 0.000210 -0.018088 -0.074760 0.002514 -0.000019 5 H 0.002704 -0.000001 -0.018442 0.002514 -0.072365 0.000024 6 C -0.008414 -0.004159 -0.030201 -0.000019 0.000024 1.160103 7 H 0.002571 0.000210 -0.000020 0.000005 -0.000010 -0.018099 8 H 0.002703 -0.000001 0.000024 -0.000010 -0.000069 -0.018452 7 8 1 C 0.002571 0.002703 2 H 0.000210 -0.000001 3 C -0.000020 0.000024 4 H 0.000005 -0.000010 5 H -0.000010 -0.000069 6 C -0.018099 -0.018452 7 H -0.074794 0.002513 8 H 0.002513 -0.072398 Mulliken atomic spin densities: 1 1 C -0.872439 2 H 0.057950 3 C 1.080245 4 H -0.087579 5 H -0.085646 6 C 1.080781 7 H -0.087623 8 H -0.085689 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 179.1825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0291 Z= 0.0017 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7675 YY= -17.6639 ZZ= -22.3678 XY= 0.0003 XZ= -0.0002 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4989 YY= 1.6025 ZZ= -3.1014 XY= 0.0003 XZ= -0.0002 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= 0.4368 ZZZ= 0.0024 XYY= -0.0007 XXY= -0.9623 XXZ= 0.0069 XZZ= 0.0002 YZZ= -0.0199 YYZ= 0.0026 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9681 YYYY= -45.4749 ZZZZ= -23.3136 XXXY= 0.0025 XXXZ= -0.0013 YYYX= -0.0001 YYYZ= -0.0011 ZZZX= -0.0002 ZZZY= -0.0005 XXYY= -34.6794 XXZZ= -35.6088 YYZZ= -13.2324 XXYZ= -0.0012 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 6.502453354413D+01 E-N=-3.990488128998D+02 KE= 1.155871797098D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16280 -183.01341 -65.30373 -61.04670 2 H(1) 0.01482 66.26380 23.64457 22.10323 3 C(13) 0.18463 207.56450 74.06417 69.23606 4 H(1) -0.02193 -98.01951 -34.97580 -32.69579 5 H(1) -0.02146 -95.91557 -34.22506 -31.99399 6 C(13) 0.18475 207.69775 74.11172 69.28051 7 H(1) -0.02194 -98.06624 -34.99247 -32.71138 8 H(1) -0.02147 -95.96526 -34.24279 -32.01056 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260088 0.218593 -0.478681 2 Atom 0.042097 -0.037922 -0.004175 3 Atom -0.367508 -0.365416 0.732925 4 Atom 0.032191 -0.022645 -0.009546 5 Atom -0.055461 0.067048 -0.011587 6 Atom -0.367685 -0.365621 0.733306 7 Atom 0.032166 -0.022614 -0.009552 8 Atom -0.055501 0.067094 -0.011593 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000029 0.000005 -0.000169 2 Atom -0.000007 0.000001 0.000026 3 Atom -0.014919 -0.000493 -0.000026 4 Atom -0.063063 0.000036 -0.000038 5 Atom 0.003671 -0.000019 0.000022 6 Atom 0.014888 0.000547 0.000059 7 Atom 0.063118 -0.000047 -0.000043 8 Atom -0.003681 0.000022 0.000021 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4787 -64.234 -22.920 -21.426 0.0000 0.0002 1.0000 1 C(13) Bbb 0.2186 29.333 10.467 9.784 -0.0007 1.0000 -0.0002 Bcc 0.2601 34.901 12.454 11.642 1.0000 0.0007 0.0000 Baa -0.0379 -20.233 -7.220 -6.749 0.0001 1.0000 -0.0008 2 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 0.0000 0.0008 1.0000 Bcc 0.0421 22.461 8.015 7.492 1.0000 -0.0001 0.0000 Baa -0.3814 -51.183 -18.263 -17.073 0.7314 0.6819 0.0003 3 C(13) Bbb -0.3515 -47.169 -16.831 -15.734 -0.6819 0.7314 -0.0003 Bcc 0.7329 98.351 35.094 32.807 -0.0004 0.0000 1.0000 Baa -0.0640 -34.144 -12.183 -11.389 0.5483 0.8363 0.0002 4 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 -0.0006 0.0001 1.0000 Bcc 0.0735 39.237 14.001 13.088 0.8363 -0.5483 0.0006 Baa -0.0556 -29.650 -10.580 -9.890 0.9996 -0.0299 0.0005 5 H(1) Bbb -0.0116 -6.182 -2.206 -2.062 -0.0005 -0.0003 1.0000 Bcc 0.0672 35.832 12.786 11.952 0.0299 0.9996 0.0003 Baa -0.3816 -51.204 -18.271 -17.080 0.7312 -0.6822 -0.0003 6 C(13) Bbb -0.3517 -47.199 -16.842 -15.744 0.6822 0.7312 -0.0004 Bcc 0.7333 98.403 35.113 32.824 0.0005 0.0001 1.0000 Baa -0.0640 -34.163 -12.190 -11.395 -0.5486 0.8361 0.0002 7 H(1) Bbb -0.0096 -5.097 -1.819 -1.700 0.0007 0.0003 1.0000 Bcc 0.0736 39.259 14.009 13.096 0.8361 0.5486 -0.0008 Baa -0.0556 -29.671 -10.587 -9.897 0.9996 0.0300 -0.0005 8 H(1) Bbb -0.0116 -6.186 -2.207 -2.063 0.0005 -0.0002 1.0000 Bcc 0.0672 35.857 12.795 11.961 -0.0300 0.9996 0.0003 --------------------------------------------------------------------------------- Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 Variables: B1=1.07556699 B2=1.38844808 B3=1.07228199 B4=1.07395334 B5=1.38873789 B6=1.07226908 B7=1.07394622 A1=117.85498503 A2=121.42807828 A3=121.12656152 A4=124.2979666 A5=121.41392362 A6=121.12295754 D1=0.00022159 D2=-179.95390594 D3=0.00222002 D4=-179.94730003 D5=0.00044671 1|1|UNPC-UNK|FOpt|UHF|3-21G|C3H5(2)|PCUSER|22-Mar-2011|0||# opt hf/3-2 1g geom=connectivity||Allyl fragment optimisation||0,2|C,0.0004519437, 0.0331418229,-0.0421459686|H,0.001246308,0.1085339465,1.0307751577|C,1 .2274178766,-0.0300339325,-0.6889469389|H,2.1495686946,-0.0049388195,- 0.142323869|H,1.2879195978,-0.1053363899,-1.7585472633|C,-1.2278054629 ,0.0062552306,-0.6896440621|H,-2.1489127013,0.058761088,-0.1432325279| H,-1.2899500059,-0.0672764621,-1.759266251||Version=IA32W-G03RevE.01|S tate=2-A|HF=-115.82304|S2=0.974707|S2-1=0.|S2A=0.758977|RMSD=8.008e-00 9|RMSF=4.784e-005|Thermal=0.|Dipole=0.0000109,0.0014794,0.0113857|PG=C 01 [X(C3H5)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 14:39:00 2011.