Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5296. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\allyl_basic.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -3.3389 0.32554 0. H -4.4089 0.32554 0. C -2.6406 1.54058 0. C -2.6406 -0.88949 0. H -1.57061 1.5427 0. H -3.17744 2.46616 0. H -1.57061 -0.89161 0. H -3.17744 -1.81508 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,4) 1.4014 estimate D2E/DX2 ! ! R4 R(3,5) 1.07 estimate D2E/DX2 ! ! R5 R(3,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,3,6) 120.0 estimate D2E/DX2 ! ! A7 A(1,4,7) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,4,8) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,3,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,3,6) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,4,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,4,8) 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 -3.338898 0.325543 0.000000 2 1 0 -4.408898 0.325543 0.000000 3 6 0 -2.640603 1.540576 0.000000 4 6 0 -2.640603 -0.889491 0.000000 5 1 0 -1.570605 1.542695 0.000000 6 1 0 -3.177437 2.466162 0.000000 7 1 0 -1.570605 -0.891610 0.000000 8 1 0 -3.177437 -1.815077 0.000000 --------------------------------------------------------------------- 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 C 1.401400 2.145501 2.430067 0.000000 5 H 2.146700 3.088263 1.070000 2.657146 0.000000 6 H 2.146700 2.469564 1.070000 3.398322 1.853294 7 H 2.146700 3.088263 2.657146 1.070000 2.434305 8 H 2.146700 2.469564 3.398322 1.070000 3.722437 6 7 8 6 H 0.000000 7 H 3.722437 0.000000 8 H 4.281238 1.853294 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 0.485611 2 1 0 0.000000 0.000000 1.555611 3 6 0 0.000000 -1.215033 -0.212684 4 6 0 0.000000 1.215033 -0.212684 5 1 0 0.000000 -1.217152 -1.282682 6 1 0 0.000000 -2.140619 0.324150 7 1 0 0.000000 1.217152 -1.282682 8 1 0 0.000000 2.140619 0.324150 --------------------------------------------------------------------- Rotational constants (GHZ): 51.1555661 10.6052499 8.7841709 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 64.9658172590 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= 1.53D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) (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) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (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) = -115.821704340 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9878 S= 0.6126 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9878, after 0.7599 ********************************************************************** 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) (A1) (B2) (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 -- -11.17235 -11.17207 -11.16603 -1.07011 -0.94029 Alpha occ. eigenvalues -- -0.75919 -0.65751 -0.59973 -0.53264 -0.51816 Alpha occ. eigenvalues -- -0.45789 -0.33570 Alpha virt. eigenvalues -- 0.22777 0.28357 0.30519 0.33230 0.38231 Alpha virt. eigenvalues -- 0.38913 0.52243 0.57177 0.89269 0.90433 Alpha virt. eigenvalues -- 0.94398 1.00553 1.01799 1.07565 1.12054 Alpha virt. eigenvalues -- 1.12644 1.31288 1.34877 1.38617 1.40663 Alpha virt. eigenvalues -- 1.58475 1.60262 1.74087 1.83395 2.06331 Beta occ. eigenvalues -- -11.18149 -11.15254 -11.15226 -1.05522 -0.86368 Beta occ. eigenvalues -- -0.75154 -0.64699 -0.58869 -0.52196 -0.51475 Beta occ. eigenvalues -- -0.40507 Beta virt. eigenvalues -- 0.13395 0.26436 0.29165 0.31294 0.35216 Beta virt. eigenvalues -- 0.39058 0.39274 0.52363 0.57758 0.89847 Beta virt. eigenvalues -- 0.90928 1.00676 1.02785 1.08321 1.10362 Beta virt. eigenvalues -- 1.11426 1.13161 1.31753 1.35942 1.38786 Beta virt. eigenvalues -- 1.41340 1.59099 1.60523 1.75156 1.87315 Beta virt. eigenvalues -- 2.05934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.323687 0.398860 0.382522 0.382522 -0.051897 -0.047422 2 H 0.398860 0.433317 -0.032218 -0.032218 0.001588 -0.000887 3 C 0.382522 -0.032218 5.355819 -0.100538 0.394454 0.388580 4 C 0.382522 -0.032218 -0.100538 5.355819 0.001282 0.002609 5 H -0.051897 0.001588 0.394454 0.001282 0.460395 -0.018109 6 H -0.047422 -0.000887 0.388580 0.002609 -0.018109 0.464194 7 H -0.051897 0.001588 0.001282 0.394454 0.001741 0.000036 8 H -0.047422 -0.000887 0.002609 0.388580 0.000036 -0.000049 7 8 1 C -0.051897 -0.047422 2 H 0.001588 -0.000887 3 C 0.001282 0.002609 4 C 0.394454 0.388580 5 H 0.001741 0.000036 6 H 0.000036 -0.000049 7 H 0.460395 -0.018109 8 H -0.018109 0.464194 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.899516 0.015248 -0.007201 -0.007201 0.002799 0.003054 2 H 0.015248 0.049926 -0.003568 -0.003568 -0.000011 0.000190 3 C -0.007201 -0.003568 1.170063 -0.033051 -0.018970 -0.018337 4 C -0.007201 -0.003568 -0.033051 1.170063 0.000123 -0.000012 5 H 0.002799 -0.000011 -0.018970 0.000123 -0.072762 0.002239 6 H 0.003054 0.000190 -0.018337 -0.000012 0.002239 -0.075285 7 H 0.002799 -0.000011 0.000123 -0.018970 -0.000004 -0.000016 8 H 0.003054 0.000190 -0.000012 -0.018337 -0.000016 0.000005 7 8 1 C 0.002799 0.003054 2 H -0.000011 0.000190 3 C 0.000123 -0.000012 4 C -0.018970 -0.018337 5 H -0.000004 -0.000016 6 H -0.000016 0.000005 7 H -0.072762 0.002239 8 H 0.002239 -0.075285 Mulliken charges and spin densities: 1 2 1 C -0.288952 -0.886963 2 H 0.230858 0.058397 3 C -0.392509 1.089048 4 C -0.392509 1.089048 5 H 0.210510 -0.086602 6 H 0.211047 -0.088163 7 H 0.210510 -0.086602 8 H 0.211047 -0.088163 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058095 -0.828566 3 C 0.029047 0.914283 4 C 0.029047 0.914283 Electronic spatial extent (au): = 177.7684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0431 Tot= 0.0431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4025 YY= -18.0481 ZZ= -17.4702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0955 YY= 1.2588 ZZ= 1.8367 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3474 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0226 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1729 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3771 YYYY= -153.6031 ZZZZ= -46.3507 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.9623 XXZZ= -13.5293 YYZZ= -34.7226 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.496581725903D+01 E-N=-3.989266304481D+02 KE= 1.155674573458D+02 Symmetry A1 KE= 7.309214382101D+01 Symmetry A2 KE= 1.177689515350D+00 Symmetry B1 KE= 1.971751525083D+00 Symmetry B2 KE= 3.932587248438D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16675 -187.45985 -66.89033 -62.52988 2 H(1) 0.01502 67.15326 23.96195 22.39992 3 C(13) 0.18720 210.44651 75.09254 70.19740 4 C(13) 0.18720 210.44651 75.09254 70.19740 5 H(1) -0.02179 -97.39038 -34.75131 -32.48594 6 H(1) -0.02205 -98.55998 -35.16865 -32.87607 7 H(1) -0.02179 -97.39038 -34.75131 -32.48594 8 H(1) -0.02205 -98.55998 -35.16865 -32.87607 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.488247 0.256643 0.231604 2 Atom -0.003637 0.042440 -0.038803 3 Atom 0.738639 -0.366603 -0.372036 4 Atom 0.738639 -0.366603 -0.372036 5 Atom -0.011822 -0.055485 0.067307 6 Atom -0.009474 0.033404 -0.023931 7 Atom -0.011822 -0.055485 0.067307 8 Atom -0.009474 0.033404 -0.023931 -------------------------------------------------------- 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 -0.013450 4 Atom 0.000000 0.000000 0.013450 5 Atom 0.000000 0.000000 -0.003523 6 Atom 0.000000 0.000000 -0.063839 7 Atom 0.000000 0.000000 0.003523 8 Atom 0.000000 0.000000 0.063839 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4882 -65.518 -23.378 -21.854 1.0000 0.0000 0.0000 1 C(13) Bbb 0.2316 31.079 11.090 10.367 0.0000 0.0000 1.0000 Bcc 0.2566 34.439 12.289 11.488 0.0000 1.0000 0.0000 Baa -0.0388 -20.703 -7.387 -6.906 0.0000 0.0000 1.0000 2 H(1) Bbb -0.0036 -1.941 -0.692 -0.647 1.0000 0.0000 0.0000 Bcc 0.0424 22.644 8.080 7.553 0.0000 1.0000 0.0000 Baa -0.3830 -51.400 -18.341 -17.145 0.0000 0.6333 0.7739 3 C(13) Bbb -0.3556 -47.718 -17.027 -15.917 0.0000 0.7739 -0.6333 Bcc 0.7386 99.118 35.368 33.062 1.0000 0.0000 0.0000 Baa -0.3830 -51.400 -18.341 -17.145 0.0000 -0.6333 0.7739 4 C(13) Bbb -0.3556 -47.718 -17.027 -15.917 0.0000 0.7739 0.6333 Bcc 0.7386 99.118 35.368 33.062 1.0000 0.0000 0.0000 Baa -0.0556 -29.658 -10.583 -9.893 0.0000 0.9996 0.0287 5 H(1) Bbb -0.0118 -6.308 -2.251 -2.104 1.0000 0.0000 0.0000 Bcc 0.0674 35.966 12.833 11.997 0.0000 -0.0287 0.9996 Baa -0.0652 -34.811 -12.421 -11.612 0.0000 0.5433 0.8395 6 H(1) Bbb -0.0095 -5.055 -1.804 -1.686 1.0000 0.0000 0.0000 Bcc 0.0747 39.866 14.225 13.298 0.0000 0.8395 -0.5433 Baa -0.0556 -29.658 -10.583 -9.893 0.0000 0.9996 -0.0287 7 H(1) Bbb -0.0118 -6.308 -2.251 -2.104 1.0000 0.0000 0.0000 Bcc 0.0674 35.966 12.833 11.997 0.0000 0.0287 0.9996 Baa -0.0652 -34.811 -12.421 -11.612 0.0000 -0.5433 0.8395 8 H(1) Bbb -0.0095 -5.055 -1.804 -1.686 1.0000 0.0000 0.0000 Bcc 0.0747 39.866 14.225 13.298 0.0000 0.8395 0.5433 --------------------------------------------------------------------------------- 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 0.025952007 0.000000000 0.000000000 2 1 -0.002396647 0.000000000 0.000000000 3 6 -0.016838990 -0.008513535 0.000000000 4 6 -0.016838990 0.008513535 0.000000000 5 1 0.001909771 0.003105932 0.000000000 6 1 0.003151540 0.003907165 0.000000000 7 1 0.001909771 -0.003105932 0.000000000 8 1 0.003151540 -0.003907165 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025952007 RMS 0.007821708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014572685 RMS 0.004716285 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 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 0.45389 RFO step: Lambda=-2.28330220D-03 EMin= 2.07023645D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03950198 RMS(Int)= 0.00062155 Iteration 2 RMS(Cart)= 0.00080663 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.42D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00240 0.00000 0.00640 0.00640 2.02841 R2 2.64826 -0.00717 0.00000 -0.01572 -0.01572 2.63255 R3 2.64826 -0.00717 0.00000 -0.01572 -0.01572 2.63255 R4 2.02201 0.00192 0.00000 0.00511 0.00511 2.02712 R5 2.02201 0.00180 0.00000 0.00480 0.00480 2.02681 R6 2.02201 0.00192 0.00000 0.00511 0.00511 2.02712 R7 2.02201 0.00180 0.00000 0.00480 0.00480 2.02681 A1 2.09241 -0.00729 0.00000 -0.03278 -0.03278 2.05964 A2 2.09241 -0.00729 0.00000 -0.03278 -0.03278 2.05964 A3 2.09836 0.01457 0.00000 0.06556 0.06556 2.16392 A4 2.09440 0.00102 0.00000 0.00630 0.00630 2.10070 A5 2.09440 0.00423 0.00000 0.02604 0.02604 2.12044 A6 2.09440 -0.00525 0.00000 -0.03235 -0.03235 2.06205 A7 2.09440 0.00102 0.00000 0.00630 0.00630 2.10070 A8 2.09440 0.00423 0.00000 0.02604 0.02604 2.12044 A9 2.09440 -0.00525 0.00000 -0.03235 -0.03235 2.06205 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014573 0.000450 NO RMS Force 0.004716 0.000300 NO Maximum Displacement 0.107352 0.001800 NO RMS Displacement 0.039163 0.001200 NO Predicted change in Energy=-1.153762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.303972 0.325543 0.000000 2 1 0 -4.377358 0.325543 0.000000 3 6 0 -2.649779 1.555466 0.000000 4 6 0 -2.649779 -0.904381 0.000000 5 1 0 -1.577976 1.599503 0.000000 6 1 0 -3.194125 2.479605 0.000000 7 1 0 -1.577976 -0.948418 0.000000 8 1 0 -3.194125 -1.828519 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 C 1.393083 2.120670 0.000000 4 C 1.393083 2.120670 2.459847 0.000000 5 H 2.145236 3.075632 1.072707 2.723637 0.000000 6 H 2.156861 2.457646 1.072541 3.427487 1.840248 7 H 2.145236 3.075632 2.723637 1.072707 2.547921 8 H 2.156861 2.457646 3.427487 1.072541 3.789891 6 7 8 6 H 0.000000 7 H 3.789891 0.000000 8 H 4.308124 1.840248 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 0.454288 2 1 0 0.000000 0.000000 1.527674 3 6 0 0.000000 -1.229924 -0.199905 4 6 0 0.000000 1.229924 -0.199905 5 1 0 0.000000 -1.273961 -1.271708 6 1 0 0.000000 -2.154062 0.344440 7 1 0 0.000000 1.273961 -1.271708 8 1 0 0.000000 2.154062 0.344440 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4352889 10.3288195 8.6815412 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 64.9353321341 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= 1.50D-02 NBF= 18 2 4 13 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 4 13 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\allyl_basic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9848 S= 0.6112 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -115.822961574 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9792 S= 0.6087 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9792, after 0.7593 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 0.003837551 0.000000000 0.000000000 2 1 -0.001511049 0.000000000 0.000000000 3 6 -0.002648682 -0.004901139 0.000000000 4 6 -0.002648682 0.004901139 0.000000000 5 1 0.000859800 0.001555526 0.000000000 6 1 0.000625631 -0.000186499 0.000000000 7 1 0.000859800 -0.001555526 0.000000000 8 1 0.000625631 0.000186499 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901139 RMS 0.001895759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003664691 RMS 0.001315069 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.26D-03 DEPred=-1.15D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.0900D-01 Trust test= 1.09D+00 RLast= 1.03D-01 DXMaxT set to 3.09D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.13871 0.16000 0.16000 0.16000 0.16669 Eigenvalues --- 0.23171 0.36754 0.37230 0.37230 0.37230 Eigenvalues --- 0.37596 0.43093 0.45389 RFO step: Lambda=-1.35563859D-04 EMin= 2.07023645D-02 Quartic linear search produced a step of 0.12630. Iteration 1 RMS(Cart)= 0.00901393 RMS(Int)= 0.00007291 Iteration 2 RMS(Cart)= 0.00006349 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.86D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00151 0.00081 0.00415 0.00496 2.03336 R2 2.63255 -0.00366 -0.00199 -0.00806 -0.01004 2.62251 R3 2.63255 -0.00366 -0.00199 -0.00806 -0.01004 2.62251 R4 2.02712 0.00092 0.00065 0.00246 0.00310 2.03022 R5 2.02681 -0.00048 0.00061 -0.00176 -0.00115 2.02565 R6 2.02712 0.00092 0.00065 0.00246 0.00310 2.03022 R7 2.02681 -0.00048 0.00061 -0.00176 -0.00115 2.02565 A1 2.05964 -0.00017 -0.00414 0.00125 -0.00289 2.05674 A2 2.05964 -0.00017 -0.00414 0.00125 -0.00289 2.05674 A3 2.16392 0.00034 0.00828 -0.00249 0.00579 2.16970 A4 2.10070 0.00175 0.00080 0.01192 0.01272 2.11342 A5 2.12044 -0.00043 0.00329 -0.00466 -0.00137 2.11906 A6 2.06205 -0.00133 -0.00409 -0.00726 -0.01134 2.05070 A7 2.10070 0.00175 0.00080 0.01192 0.01272 2.11342 A8 2.12044 -0.00043 0.00329 -0.00466 -0.00137 2.11906 A9 2.06205 -0.00133 -0.00409 -0.00726 -0.01134 2.05070 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003665 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.026473 0.001800 NO RMS Displacement 0.009018 0.001200 NO Predicted change in Energy=-8.277482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298410 0.325543 0.000000 2 1 0 -4.374419 0.325543 0.000000 3 6 0 -2.650260 1.552656 0.000000 4 6 0 -2.650260 -0.901571 0.000000 5 1 0 -1.577637 1.613512 0.000000 6 1 0 -3.198233 2.473937 0.000000 7 1 0 -1.577637 -0.962427 0.000000 8 1 0 -3.198233 -1.822852 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076009 0.000000 3 C 1.387770 2.116254 0.000000 4 C 1.387770 2.116254 2.454227 0.000000 5 H 2.149401 3.079100 1.074348 2.734257 0.000000 6 H 2.150729 2.449288 1.071930 3.419697 1.834846 7 H 2.149401 3.079100 2.734257 1.074348 2.575939 8 H 2.150729 2.449288 3.419697 1.071930 3.799333 6 7 8 6 H 0.000000 7 H 3.799333 0.000000 8 H 4.296789 1.834846 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 0.449726 2 1 0 0.000000 0.000000 1.525735 3 6 0 0.000000 -1.227113 -0.198424 4 6 0 0.000000 1.227113 -0.198424 5 1 0 0.000000 -1.287970 -1.271047 6 1 0 0.000000 -2.148395 0.349549 7 1 0 0.000000 1.287970 -1.271047 8 1 0 0.000000 2.148395 0.349549 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8233065 10.3589930 8.7127066 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 65.0491167625 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= 1.50D-02 NBF= 18 2 4 13 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 4 13 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\allyl_basic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9776 S= 0.6080 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -115.823038445 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9739 S= 0.6063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9739, after 0.7589 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 -0.000988465 0.000000000 0.000000000 2 1 0.000286775 0.000000000 0.000000000 3 6 0.000687659 0.000309661 0.000000000 4 6 0.000687659 -0.000309661 0.000000000 5 1 -0.000285005 0.000085303 0.000000000 6 1 -0.000051809 0.000245491 0.000000000 7 1 -0.000285005 -0.000085303 0.000000000 8 1 -0.000051809 -0.000245491 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988465 RMS 0.000322732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730173 RMS 0.000247084 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.69D-05 DEPred=-8.28D-05 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.1968D-01 8.9142D-02 Trust test= 9.29D-01 RLast= 2.97D-02 DXMaxT set to 3.09D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12711 0.16000 0.16000 0.16000 0.16675 Eigenvalues --- 0.23369 0.37042 0.37230 0.37230 0.37250 Eigenvalues --- 0.38062 0.45389 0.48347 RFO step: Lambda=-2.28123067D-06 EMin= 2.07023645D-02 Quartic linear search produced a step of -0.07437. Iteration 1 RMS(Cart)= 0.00092144 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.76D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00029 -0.00037 -0.00033 -0.00070 2.03266 R2 2.62251 0.00073 0.00075 0.00073 0.00148 2.62398 R3 2.62251 0.00073 0.00075 0.00073 0.00148 2.62398 R4 2.03022 -0.00028 -0.00023 -0.00046 -0.00069 2.02953 R5 2.02565 0.00024 0.00009 0.00048 0.00057 2.02622 R6 2.03022 -0.00028 -0.00023 -0.00046 -0.00069 2.02953 R7 2.02565 0.00024 0.00009 0.00048 0.00057 2.02622 A1 2.05674 0.00000 0.00022 -0.00013 0.00008 2.05682 A2 2.05674 0.00000 0.00022 -0.00013 0.00008 2.05682 A3 2.16970 0.00001 -0.00043 0.00026 -0.00017 2.16954 A4 2.11342 0.00008 -0.00095 0.00150 0.00056 2.11397 A5 2.11906 0.00004 0.00010 0.00002 0.00013 2.11919 A6 2.05070 -0.00012 0.00084 -0.00153 -0.00068 2.05002 A7 2.11342 0.00008 -0.00095 0.00150 0.00056 2.11397 A8 2.11906 0.00004 0.00010 0.00002 0.00013 2.11919 A9 2.05070 -0.00012 0.00084 -0.00153 -0.00068 2.05002 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.002122 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-1.640474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298717 0.325543 0.000000 2 1 0 -4.374356 0.325543 0.000000 3 6 0 -2.650101 1.553292 0.000000 4 6 0 -2.650101 -0.902207 0.000000 5 1 0 -1.577873 1.614635 0.000000 6 1 0 -3.198034 2.474945 0.000000 7 1 0 -1.577873 -0.963550 0.000000 8 1 0 -3.198034 -1.823860 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075638 0.000000 3 C 1.388551 2.116701 0.000000 4 C 1.388551 2.116701 2.455500 0.000000 5 H 2.150131 3.079298 1.073981 2.735721 0.000000 6 H 2.151760 2.450238 1.072229 3.421314 1.834409 7 H 2.150131 3.079298 2.735721 1.073981 2.578185 8 H 2.151760 2.450238 3.421314 1.072229 3.801075 6 7 8 6 H 0.000000 7 H 3.801075 0.000000 8 H 4.298806 1.834409 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 0.450035 2 1 0 0.000000 0.000000 1.525674 3 6 0 0.000000 -1.227750 -0.198581 4 6 0 0.000000 1.227750 -0.198581 5 1 0 0.000000 -1.289093 -1.270809 6 1 0 0.000000 -2.149403 0.349352 7 1 0 0.000000 1.289093 -1.270809 8 1 0 0.000000 2.149403 0.349352 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8045599 10.3479485 8.7044195 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 65.0254487534 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\allyl_basic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9741 S= 0.6064 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) = -115.823040098 A.U. after 10 cycles NFock= 10 Conv=0.14D-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 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 -0.000075345 0.000000000 0.000000000 2 1 0.000043763 0.000000000 0.000000000 3 6 0.000047050 -0.000056364 0.000000000 4 6 0.000047050 0.000056364 0.000000000 5 1 -0.000016876 0.000005036 0.000000000 6 1 -0.000014383 0.000015836 0.000000000 7 1 -0.000016876 -0.000005036 0.000000000 8 1 -0.000014383 -0.000015836 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075345 RMS 0.000028802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043763 RMS 0.000017415 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.65D-06 DEPred=-1.64D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-03 DXNew= 5.1968D-01 8.5200D-03 Trust test= 1.01D+00 RLast= 2.84D-03 DXMaxT set to 3.09D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12783 0.16000 0.16000 0.16000 0.16651 Eigenvalues --- 0.22872 0.36720 0.37112 0.37230 0.37230 Eigenvalues --- 0.37297 0.45389 0.50962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.29904727D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00851 -0.00851 Iteration 1 RMS(Cart)= 0.00007439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-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 -0.00001 -0.00012 -0.00013 2.03253 R2 2.62398 -0.00002 0.00001 -0.00005 -0.00004 2.62395 R3 2.62398 -0.00002 0.00001 -0.00005 -0.00004 2.62395 R4 2.02953 -0.00002 -0.00001 -0.00005 -0.00005 2.02948 R5 2.02622 0.00002 0.00000 0.00006 0.00006 2.02628 R6 2.02953 -0.00002 -0.00001 -0.00005 -0.00005 2.02948 R7 2.02622 0.00002 0.00000 0.00006 0.00006 2.02628 A1 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A2 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A3 2.16954 -0.00004 0.00000 -0.00016 -0.00016 2.16937 A4 2.11397 0.00001 0.00000 0.00006 0.00006 2.11403 A5 2.11919 -0.00001 0.00000 -0.00005 -0.00005 2.11914 A6 2.05002 0.00000 -0.00001 -0.00001 -0.00001 2.05001 A7 2.11397 0.00001 0.00000 0.00006 0.00006 2.11403 A8 2.11919 -0.00001 0.00000 -0.00005 -0.00005 2.11914 A9 2.05002 0.00000 -0.00001 -0.00001 -0.00001 2.05001 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.188538D-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) 1.3886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3886 -DE/DX = 0.0 ! ! R4 R(3,5) 1.074 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0722 -DE/DX = 0.0 ! ! R6 R(4,7) 1.074 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0722 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8474 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.8474 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.3053 -DE/DX = 0.0 ! ! A4 A(1,3,5) 121.1217 -DE/DX = 0.0 ! ! A5 A(1,3,6) 121.4207 -DE/DX = 0.0 ! ! A6 A(5,3,6) 117.4576 -DE/DX = 0.0 ! ! A7 A(1,4,7) 121.1217 -DE/DX = 0.0 ! ! A8 A(1,4,8) 121.4207 -DE/DX = 0.0 ! ! A9 A(7,4,8) 117.4576 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298717 0.325543 0.000000 2 1 0 -4.374356 0.325543 0.000000 3 6 0 -2.650101 1.553292 0.000000 4 6 0 -2.650101 -0.902207 0.000000 5 1 0 -1.577873 1.614635 0.000000 6 1 0 -3.198034 2.474945 0.000000 7 1 0 -1.577873 -0.963550 0.000000 8 1 0 -3.198034 -1.823860 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075638 0.000000 3 C 1.388551 2.116701 0.000000 4 C 1.388551 2.116701 2.455500 0.000000 5 H 2.150131 3.079298 1.073981 2.735721 0.000000 6 H 2.151760 2.450238 1.072229 3.421314 1.834409 7 H 2.150131 3.079298 2.735721 1.073981 2.578185 8 H 2.151760 2.450238 3.421314 1.072229 3.801075 6 7 8 6 H 0.000000 7 H 3.801075 0.000000 8 H 4.298806 1.834409 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 0.450035 2 1 0 0.000000 0.000000 1.525674 3 6 0 0.000000 -1.227750 -0.198581 4 6 0 0.000000 1.227750 -0.198581 5 1 0 0.000000 -1.289093 -1.270809 6 1 0 0.000000 -2.149403 0.349352 7 1 0 0.000000 1.289093 -1.270809 8 1 0 0.000000 2.149403 0.349352 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8045599 10.3479485 8.7044195 ********************************************************************** 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 -0.50758 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 0.53009 0.58432 0.87934 0.90296 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02665 1.08344 1.12330 Alpha virt. eigenvalues -- 1.12845 1.30905 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 -0.50410 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 0.53165 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 1.56672 1.61115 1.74686 1.86432 Beta virt. eigenvalues -- 2.06959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309715 0.398676 0.386979 0.386979 -0.051652 -0.045911 2 H 0.398676 0.444076 -0.036117 -0.036117 0.001809 -0.001180 3 C 0.386979 -0.036117 5.343557 -0.089375 0.392794 0.389381 4 C 0.386979 -0.036117 -0.089375 5.343557 0.001490 0.002232 5 H -0.051652 0.001809 0.392794 0.001490 0.465854 -0.020251 6 H -0.045911 -0.001180 0.389381 0.002232 -0.020251 0.463656 7 H -0.051652 0.001809 0.001490 0.392794 0.001594 0.000019 8 H -0.045911 -0.001180 0.002232 0.389381 0.000019 -0.000043 7 8 1 C -0.051652 -0.045911 2 H 0.001809 -0.001180 3 C 0.001490 0.002232 4 C 0.392794 0.389381 5 H 0.001594 0.000019 6 H 0.000019 -0.000043 7 H 0.465854 -0.020251 8 H -0.020251 0.463656 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881551 0.015427 -0.008406 -0.008406 0.002704 0.002570 2 H 0.015427 0.050424 -0.004160 -0.004160 -0.000001 0.000210 3 C -0.008406 -0.004160 1.159780 -0.030199 -0.018445 -0.018094 4 C -0.008406 -0.004160 -0.030199 1.159780 0.000024 -0.000020 5 H 0.002704 -0.000001 -0.018445 0.000024 -0.072383 0.002513 6 H 0.002570 0.000210 -0.018094 -0.000020 0.002513 -0.074770 7 H 0.002704 -0.000001 0.000024 -0.018445 -0.000069 -0.000010 8 H 0.002570 0.000210 -0.000020 -0.018094 -0.000010 0.000005 7 8 1 C 0.002704 0.002570 2 H -0.000001 0.000210 3 C 0.000024 -0.000020 4 C -0.018445 -0.018094 5 H -0.000069 -0.000010 6 H -0.000010 0.000005 7 H -0.072383 0.002513 8 H 0.002513 -0.074770 Mulliken charges and spin densities: 1 2 1 C -0.287223 -0.872387 2 H 0.228225 0.057950 3 C -0.390941 1.080481 4 C -0.390941 1.080481 5 H 0.208342 -0.085667 6 H 0.212097 -0.087595 7 H 0.208342 -0.085667 8 H 0.212097 -0.087595 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058998 -0.814437 3 C 0.029499 0.907219 4 C 0.029499 0.907219 Electronic spatial extent (au): = 179.1795 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= -17.7674 ZZ= -17.6641 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1013 YY= 1.4990 ZZ= 1.6023 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= -155.9657 ZZZZ= -45.4747 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.6079 XXZZ= -13.2323 YYZZ= -34.6784 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502544875341D+01 E-N=-3.990507563762D+02 KE= 1.155873228458D+02 Symmetry A1 KE= 7.311575937714D+01 Symmetry A2 KE= 1.174889400688D+00 Symmetry B1 KE= 1.977273193976D+00 Symmetry B2 KE= 3.931940087395D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16278 -182.99992 -65.29892 -61.04220 2 H(1) 0.01482 66.26206 23.64395 22.10265 3 C(13) 0.18468 207.61734 74.08303 69.25369 4 C(13) 0.18468 207.61734 74.08303 69.25369 5 H(1) -0.02146 -95.93964 -34.23365 -32.00202 6 H(1) -0.02193 -98.03813 -34.98244 -32.70200 7 H(1) -0.02146 -95.93964 -34.23365 -32.00202 8 H(1) -0.02193 -98.03813 -34.98244 -32.70200 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.478641 0.260088 0.218554 2 Atom -0.004173 0.042089 -0.037916 3 Atom 0.733099 -0.367597 -0.365502 4 Atom 0.733099 -0.367597 -0.365502 5 Atom -0.011591 -0.055477 0.067068 6 Atom -0.009546 0.032168 -0.022622 7 Atom -0.011591 -0.055477 0.067068 8 Atom -0.009546 0.032168 -0.022622 -------------------------------------------------------- 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 0.014898 5 Atom 0.000000 0.000000 0.003676 6 Atom 0.000000 0.000000 -0.063095 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 -22.919 -21.425 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 -51.191 -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 -0.3815 -51.191 -18.266 -17.076 0.0000 0.7315 -0.6819 4 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 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 -0.0640 -34.154 -12.187 -11.393 0.0000 0.5485 0.8361 6 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 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 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|UHF|3-21G|C3H5(2)|MKN112|13-Oct-20 15|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,2|C,-3. 2987173437,0.3255425696,0.|H,-4.3743555564,0.3255425696,0.|C,-2.650100 9182,1.5532924747,0.|C,-2.6501009182,-0.9022073356,0.|H,-1.5778730352, 1.6146352152,0.|H,-3.1980341765,2.4749454419,0.|H,-1.5778730352,-0.963 550076,0.|H,-3.1980341765,-1.8238603028,0.||Version=EM64W-G09RevD.01|S tate=2-A2|HF=-115.8230401|S2=0.974663|S2-1=0.|S2A=0.758974|RMSD=1.352e -009|RMSF=2.880e-005|Dipole=-0.0114714,0.,0.|Quadrupole=1.1912882,1.11 44766,-2.3057648,0.,0.,0.|PG=C02V [C2(C1H1),SGV(C2H4)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 17:34:28 2015.