Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Ch air and Boat Structures\C3H5_ALLYL_OPT2.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt uhf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,75=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,75=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- C3H5 allyl ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0. 0. 0.45004 H 0. 0. 1.52567 C 0. -1.22775 -0.19859 H 0. -2.1494 0.34935 H 0. -1.28909 -1.27081 C 0. 1.22775 -0.19859 H 0. 1.28909 -1.27081 H 0. 2.1494 0.34935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,6) 1.3885 estimate D2E/DX2 ! ! R4 R(3,4) 1.0722 estimate D2E/DX2 ! ! R5 R(3,5) 1.074 estimate D2E/DX2 ! ! R6 R(6,7) 1.074 estimate D2E/DX2 ! ! R7 R(6,8) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8476 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8476 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.3048 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.4201 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.1219 estimate D2E/DX2 ! ! A6 A(4,3,5) 117.458 estimate D2E/DX2 ! ! A7 A(1,6,7) 121.1219 estimate D2E/DX2 ! ! A8 A(1,6,8) 121.4201 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.458 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) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.450035 2 1 0 0.000000 0.000000 1.525674 3 6 0 0.000000 -1.227746 -0.198586 4 1 0 0.000000 -2.149398 0.349355 5 1 0 0.000000 -1.289088 -1.270809 6 6 0 0.000000 1.227746 -0.198586 7 1 0 0.000000 1.289088 -1.270809 8 1 0 0.000000 2.149398 0.349355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388550 2.116703 0.000000 4 H 2.151755 2.450233 1.072232 0.000000 5 H 2.150129 3.079297 1.073977 1.834412 0.000000 6 C 1.388550 2.116703 2.455493 3.421308 2.735712 7 H 2.150129 3.079297 2.735712 3.801068 2.578176 8 H 2.151755 2.450233 3.421308 4.298797 3.801068 6 7 8 6 C 0.000000 7 H 1.073977 0.000000 8 H 1.072232 1.834412 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.450037 2 1 0 0.000000 0.000000 1.525676 3 6 0 0.000000 1.227746 -0.198583 4 1 0 0.000000 2.149398 0.349357 5 1 0 0.000000 1.289088 -1.270807 6 6 0 0.000000 -1.227746 -0.198583 7 1 0 0.000000 -1.289088 -1.270807 8 1 0 0.000000 -2.149398 0.349357 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8042475 10.3480059 8.7044522 Standard basis: 3-21G (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0255163720 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.51D-02 NBF= 18 2 4 13 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 4 13 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 2-A2. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1083932. 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. SCF Done: E(UHF) = -115.823040099 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state is 2-A2. Alpha occ. eigenvalues -- -11.17296 -11.17270 -11.16515 -1.07193 -0.94489 Alpha occ. eigenvalues -- -0.75873 -0.65683 -0.60320 -0.54003 -0.50759 Alpha occ. eigenvalues -- -0.46075 -0.33666 Alpha virt. eigenvalues -- 0.23153 0.28172 0.30866 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39116 0.53008 0.58432 0.87934 0.90296 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02665 1.08344 1.12330 Alpha virt. eigenvalues -- 1.12845 1.30906 1.34491 1.38280 1.41030 Alpha virt. eigenvalues -- 1.56114 1.60759 1.73849 1.82609 2.07174 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05743 -0.86918 Beta occ. eigenvalues -- -0.74872 -0.64758 -0.59269 -0.52857 -0.50411 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27091 0.28821 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39227 0.53164 0.59059 0.88559 Beta virt. eigenvalues -- 0.90775 1.00469 1.03560 1.09279 1.10781 Beta virt. eigenvalues -- 1.11226 1.13331 1.31475 1.35480 1.38385 Beta virt. eigenvalues -- 1.41728 1.56673 1.61114 1.74687 1.86432 Beta virt. eigenvalues -- 2.06959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309717 0.398676 0.386978 -0.045912 -0.051652 0.386978 2 H 0.398676 0.444074 -0.036117 -0.001180 0.001809 -0.036117 3 C 0.386978 -0.036117 5.343560 0.389381 0.392795 -0.089377 4 H -0.045912 -0.001180 0.389381 0.463658 -0.020251 0.002232 5 H -0.051652 0.001809 0.392795 -0.020251 0.465851 0.001490 6 C 0.386978 -0.036117 -0.089377 0.002232 0.001490 5.343560 7 H -0.051652 0.001809 0.001490 0.000019 0.001594 0.392795 8 H -0.045912 -0.001180 0.002232 -0.000043 0.000019 0.389381 7 8 1 C -0.051652 -0.045912 2 H 0.001809 -0.001180 3 C 0.001490 0.002232 4 H 0.000019 -0.000043 5 H 0.001594 0.000019 6 C 0.392795 0.389381 7 H 0.465851 -0.020251 8 H -0.020251 0.463658 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881549 0.015427 -0.008406 0.002571 0.002704 -0.008406 2 H 0.015427 0.050424 -0.004159 0.000210 -0.000001 -0.004159 3 C -0.008406 -0.004159 1.159779 -0.018094 -0.018445 -0.030200 4 H 0.002571 0.000210 -0.018094 -0.074770 0.002513 -0.000020 5 H 0.002704 -0.000001 -0.018445 0.002513 -0.072383 0.000024 6 C -0.008406 -0.004159 -0.030200 -0.000020 0.000024 1.159779 7 H 0.002704 -0.000001 0.000024 -0.000010 -0.000069 -0.018445 8 H 0.002571 0.000210 -0.000020 0.000005 -0.000010 -0.018094 7 8 1 C 0.002704 0.002571 2 H -0.000001 0.000210 3 C 0.000024 -0.000020 4 H -0.000010 0.000005 5 H -0.000069 -0.000010 6 C -0.018445 -0.018094 7 H -0.072383 0.002513 8 H 0.002513 -0.074770 Mulliken charges and spin densities: 1 2 1 C -0.287223 -0.872385 2 H 0.228225 0.057950 3 C -0.390941 1.080480 4 H 0.212096 -0.087596 5 H 0.208344 -0.085667 6 C -0.390941 1.080480 7 H 0.208344 -0.085667 8 H 0.212096 -0.087596 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058997 -0.814435 3 C 0.029499 0.907218 6 C 0.029499 0.907218 Electronic spatial extent (au): = 179.1791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0292 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3677 YY= -17.7675 ZZ= -17.6640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1013 YY= 1.4989 ZZ= 1.6024 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4371 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0199 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9630 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3134 YYYY= -155.9656 ZZZZ= -45.4746 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.6078 XXZZ= -13.2323 YYZZ= -34.6783 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502551637196D+01 E-N=-3.990509026781D+02 KE= 1.155873331916D+02 Symmetry A1 KE= 7.311576170862D+01 Symmetry A2 KE= 1.174889920517D+00 Symmetry B1 KE= 1.977272410472D+00 Symmetry B2 KE= 3.931940915196D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16278 -182.99914 -65.29864 -61.04194 2 H(1) 0.01482 66.26192 23.64390 22.10260 3 C(13) 0.18468 207.61686 74.08286 69.25353 4 H(1) -0.02193 -98.03822 -34.98247 -32.70203 5 H(1) -0.02146 -95.93936 -34.23355 -32.00193 6 C(13) 0.18468 207.61686 74.08286 69.25353 7 H(1) -0.02146 -95.93936 -34.23355 -32.00193 8 H(1) -0.02193 -98.03822 -34.98247 -32.70203 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.478640 0.260086 0.218554 2 Atom -0.004173 0.042089 -0.037916 3 Atom 0.733098 -0.367596 -0.365503 4 Atom -0.009546 0.032167 -0.022621 5 Atom -0.011591 -0.055477 0.067068 6 Atom 0.733098 -0.367596 -0.365503 7 Atom -0.011591 -0.055477 0.067068 8 Atom -0.009546 0.032167 -0.022621 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.014898 4 Atom 0.000000 0.000000 0.063095 5 Atom 0.000000 0.000000 -0.003676 6 Atom 0.000000 0.000000 -0.014898 7 Atom 0.000000 0.000000 0.003676 8 Atom 0.000000 0.000000 -0.063095 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4786 -64.229 -22.918 -21.424 1.0000 0.0000 0.0000 1 C(13) Bbb 0.2186 29.328 10.465 9.783 0.0000 0.0000 1.0000 Bcc 0.2601 34.901 12.454 11.642 0.0000 1.0000 0.0000 Baa -0.0379 -20.230 -7.219 -6.748 0.0000 0.0000 1.0000 2 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 1.0000 0.0000 0.0000 Bcc 0.0421 22.457 8.013 7.491 0.0000 1.0000 0.0000 Baa -0.3815 -51.192 -18.266 -17.076 0.0000 0.7315 -0.6819 3 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.0000 0.6819 0.7315 Bcc 0.7331 98.375 35.103 32.814 1.0000 0.0000 0.0000 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 -0.5485 0.8361 4 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.247 14.004 13.092 0.0000 0.8361 0.5485 Baa -0.0556 -29.659 -10.583 -9.893 0.0000 0.9996 0.0300 5 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.843 12.790 11.956 0.0000 -0.0300 0.9996 Baa -0.3815 -51.192 -18.266 -17.076 0.0000 0.7315 0.6819 6 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.0000 -0.6819 0.7315 Bcc 0.7331 98.375 35.103 32.814 1.0000 0.0000 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.0000 0.9996 -0.0300 7 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.843 12.790 11.956 0.0000 0.0300 0.9996 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 0.5485 0.8361 8 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.247 14.004 13.092 0.0000 0.8361 -0.5485 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000074113 2 1 0.000000000 0.000000000 -0.000044593 3 6 0.000000000 0.000053356 -0.000040879 4 1 0.000000000 -0.000014738 0.000012234 5 1 0.000000000 -0.000005447 0.000013885 6 6 0.000000000 -0.000053356 -0.000040879 7 1 0.000000000 0.000005447 0.000013885 8 1 0.000000000 0.000014738 0.000012234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074113 RMS 0.000027154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044593 RMS 0.000016519 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02240 0.02240 0.02240 0.02240 0.02240 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.36526 0.36732 0.36732 0.36949 Eigenvalues --- 0.36949 0.47572 0.47572 RFO step: Lambda=-2.23471348D-08 EMin= 2.24022070D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00004 0.00000 -0.00012 -0.00012 2.03254 R2 2.62398 -0.00002 0.00000 -0.00005 -0.00005 2.62393 R3 2.62398 -0.00002 0.00000 -0.00005 -0.00005 2.62393 R4 2.02622 0.00002 0.00000 0.00005 0.00005 2.02628 R5 2.02952 -0.00001 0.00000 -0.00004 -0.00004 2.02949 R6 2.02952 -0.00001 0.00000 -0.00004 -0.00004 2.02949 R7 2.02622 0.00002 0.00000 0.00005 0.00005 2.02628 A1 2.05683 0.00002 0.00000 0.00009 0.00009 2.05691 A2 2.05683 0.00002 0.00000 0.00009 0.00009 2.05691 A3 2.16953 -0.00004 0.00000 -0.00017 -0.00017 2.16936 A4 2.11918 -0.00001 0.00000 -0.00005 -0.00005 2.11913 A5 2.11398 0.00001 0.00000 0.00007 0.00007 2.11404 A6 2.05003 0.00000 0.00000 -0.00001 -0.00001 2.05002 A7 2.11398 0.00001 0.00000 0.00007 0.00007 2.11404 A8 2.11918 -0.00001 0.00000 -0.00005 -0.00005 2.11913 A9 2.05003 0.00000 0.00000 -0.00001 -0.00001 2.05002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.117357D-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) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0722 -DE/DX = 0.0 ! ! R5 R(3,5) 1.074 -DE/DX = 0.0 ! ! R6 R(6,7) 1.074 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0722 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8476 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8476 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.3048 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4201 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1219 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.458 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.1219 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.4201 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.458 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.450035 2 1 0 0.000000 0.000000 1.525674 3 6 0 0.000000 -1.227746 -0.198586 4 1 0 0.000000 -2.149398 0.349355 5 1 0 0.000000 -1.289088 -1.270809 6 6 0 0.000000 1.227746 -0.198586 7 1 0 0.000000 1.289088 -1.270809 8 1 0 0.000000 2.149398 0.349355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388550 2.116703 0.000000 4 H 2.151755 2.450233 1.072232 0.000000 5 H 2.150129 3.079297 1.073977 1.834412 0.000000 6 C 1.388550 2.116703 2.455493 3.421308 2.735712 7 H 2.150129 3.079297 2.735712 3.801068 2.578176 8 H 2.151755 2.450233 3.421308 4.298797 3.801068 6 7 8 6 C 0.000000 7 H 1.073977 0.000000 8 H 1.072232 1.834412 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.450037 2 1 0 0.000000 0.000000 1.525676 3 6 0 0.000000 1.227746 -0.198583 4 1 0 0.000000 2.149398 0.349357 5 1 0 0.000000 1.289088 -1.270807 6 6 0 0.000000 -1.227746 -0.198583 7 1 0 0.000000 -1.289088 -1.270807 8 1 0 0.000000 -2.149398 0.349357 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8042475 10.3480059 8.7044522 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|UHF|3-21G|C3H5(2)|KL1111|22-Mar-20 15|0||# opt uhf/3-21g geom=connectivity integral=grid=ultrafine||C3H5 allyl||0,2|C,0.,0.,0.45003517|H,0.,0.,1.52567417|C,0.,-1.2277464,-0.19 85858|H,0.,-2.1493983,0.34935496|H,0.,-1.28908781,-1.27080935|C,0.,1.2 277464,-0.1985858|H,0.,1.28908781,-1.27080935|H,0.,2.1493983,0.3493549 6||Version=EM64W-G09RevD.01|State=2-A2|HF=-115.8230401|S2=0.974661|S2- 1=0.|S2A=0.758974|RMSD=6.647e-009|RMSF=2.715e-005|Dipole=0.,0.,0.01147 03|Quadrupole=-2.3057564,1.1144282,1.1913282,0.,0.,0.|PG=C02V [C2(C1H1 ),SGV(C2H4)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 22 16:47:41 2015.