Entering Link 1 = C:\G09W\l1.exe PID= 3032. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 07-Dec-2012 ****************************************** %mem=250MB %chk=C:\Users\Doctor\Documents\3rdyearlab\mod3\cope\ALLYL_FRAG_SINGLE_OPT_32G1_H F_2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0. 0.45011 0. H 0. 1.5258 0. C 1.22769 -0.19865 0. H 1.28827 -1.27091 0. H 2.14907 0.34959 0. C -1.22769 -0.19865 0. H -1.28827 -1.27091 0. H -2.14907 0.34959 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 estimate D2E/DX2 ! ! R2 R(1,3) 1.3886 estimate D2E/DX2 ! ! R3 R(1,6) 1.3886 estimate D2E/DX2 ! ! R4 R(3,4) 1.074 estimate D2E/DX2 ! ! R5 R(3,5) 1.0721 estimate D2E/DX2 ! ! R6 R(6,7) 1.074 estimate D2E/DX2 ! ! R7 R(6,8) 1.0721 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8536 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8536 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.2927 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.0871 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.3928 estimate D2E/DX2 ! ! A6 A(4,3,5) 117.5201 estimate D2E/DX2 ! ! A7 A(1,6,7) 121.0871 estimate D2E/DX2 ! ! A8 A(1,6,8) 121.3928 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.5201 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0001 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -179.9999 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 179.9999 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0001 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -0.0001 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -179.9999 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 0.450107 0.000000 2 1 0 0.000000 1.525803 0.000000 3 6 0 1.227692 -0.198651 0.000000 4 1 0 1.288268 -1.270906 0.000000 5 1 0 2.149070 0.349589 0.000001 6 6 0 -1.227692 -0.198651 0.000000 7 1 0 -1.288268 -1.270906 -0.000001 8 1 0 -2.149070 0.349589 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.388566 2.116830 0.000000 4 H 2.149772 3.079158 1.073965 0.000000 5 H 2.151419 2.449894 1.072149 1.834934 0.000000 6 C 1.388566 2.116830 2.455384 2.734920 3.420978 7 H 2.149772 3.079158 2.734920 2.576536 3.800171 8 H 2.151419 2.449894 3.420978 3.800171 4.298140 6 7 8 6 C 0.000000 7 H 1.073965 0.000000 8 H 1.072149 1.834934 0.000000 Stoichiometry C3H5(2) Framework group C2[C2(CH),X(C2H4)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.450107 2 1 0 0.000000 0.000000 1.525803 3 6 0 0.000000 1.227692 -0.198651 4 1 0 0.000000 1.288268 -1.270906 5 1 0 0.000001 2.149070 0.349589 6 6 0 0.000000 -1.227692 -0.198651 7 1 0 0.000000 -1.288268 -1.270906 8 1 0 -0.000001 -2.149070 0.349589 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7886627 10.3501908 8.7056047 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B 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 65.0276587115 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 20 17 NBsUse= 37 1.00D-06 NBFU= 20 17 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317665. SCF Done: E(UHF) = -115.823039850 A.U. after 14 cycles Convg = 0.6623D-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 (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17295 -11.17268 -11.16512 -1.07195 -0.94488 Alpha occ. eigenvalues -- -0.75866 -0.65688 -0.60316 -0.54005 -0.50762 Alpha occ. eigenvalues -- -0.46074 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28171 0.30861 0.32959 0.37785 Alpha virt. eigenvalues -- 0.39119 0.53004 0.58422 0.87950 0.90292 Alpha virt. eigenvalues -- 0.94268 1.00442 1.02666 1.08341 1.12330 Alpha virt. eigenvalues -- 1.12835 1.30912 1.34499 1.38273 1.41032 Alpha virt. eigenvalues -- 1.56163 1.60763 1.73876 1.82617 2.07188 Beta occ. eigenvalues -- -11.18023 -11.15334 -11.15308 -1.05744 -0.86917 Beta occ. eigenvalues -- -0.74867 -0.64761 -0.59264 -0.52860 -0.50415 Beta occ. eigenvalues -- -0.40716 Beta virt. eigenvalues -- 0.13006 0.27091 0.28821 0.31846 0.34901 Beta virt. eigenvalues -- 0.38801 0.39230 0.53161 0.59048 0.88576 Beta virt. eigenvalues -- 0.90771 1.00470 1.03560 1.09276 1.10781 Beta virt. eigenvalues -- 1.11227 1.13321 1.31481 1.35490 1.38378 Beta virt. eigenvalues -- 1.41729 1.56722 1.61120 1.74713 1.86440 Beta virt. eigenvalues -- 2.06973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310019 0.398676 0.386889 -0.051713 -0.045959 0.386889 2 H 0.398676 0.444100 -0.036109 0.001810 -0.001178 -0.036109 3 C 0.386889 -0.036109 5.343697 0.392827 0.389409 -0.089415 4 H -0.051713 0.001810 0.392827 0.465789 -0.020185 0.001493 5 H -0.045959 -0.001178 0.389409 -0.020185 0.463564 0.002234 6 C 0.386889 -0.036109 -0.089415 0.001493 0.002234 5.343697 7 H -0.051713 0.001810 0.001493 0.001598 0.000019 0.392827 8 H -0.045959 -0.001178 0.002234 0.000019 -0.000044 0.389409 7 8 1 C -0.051713 -0.045959 2 H 0.001810 -0.001178 3 C 0.001493 0.002234 4 H 0.001598 0.000019 5 H 0.000019 -0.000044 6 C 0.392827 0.389409 7 H 0.465789 -0.020185 8 H -0.020185 0.463564 Mulliken atomic charges: 1 1 C -0.287128 2 H 0.228179 3 C -0.391026 4 H 0.208362 5 H 0.212138 6 C -0.391026 7 H 0.208362 8 H 0.212138 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058949 3 C 0.029474 6 C 0.029474 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881515 0.015423 -0.008428 0.002708 0.002575 -0.008428 2 H 0.015423 0.050421 -0.004158 -0.000001 0.000210 -0.004158 3 C -0.008428 -0.004158 1.159811 -0.018445 -0.018094 -0.030207 4 H 0.002708 -0.000001 -0.018445 -0.072384 0.002504 0.000024 5 H 0.002575 0.000210 -0.018094 0.002504 -0.074762 -0.000020 6 C -0.008428 -0.004158 -0.030207 0.000024 -0.000020 1.159811 7 H 0.002708 -0.000001 0.000024 -0.000069 -0.000010 -0.018445 8 H 0.002575 0.000210 -0.000020 -0.000010 0.000005 -0.018094 7 8 1 C 0.002708 0.002575 2 H -0.000001 0.000210 3 C 0.000024 -0.000020 4 H -0.000069 -0.000010 5 H -0.000010 0.000005 6 C -0.018445 -0.018094 7 H -0.072384 0.002504 8 H 0.002504 -0.074762 Mulliken atomic spin densities: 1 1 C -0.872383 2 H 0.057947 3 C 1.080483 4 H -0.085673 5 H -0.087592 6 C 1.080483 7 H -0.085673 8 H -0.087592 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0294 Tot= 0.0294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3678 YY= -17.7708 ZZ= -17.6624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1008 YY= 1.4962 ZZ= 1.6046 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4382 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0200 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9713 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3135 YYYY= -155.9496 ZZZZ= -45.4790 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.6005 XXZZ= -13.2337 YYZZ= -34.6753 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502765871151D+01 E-N=-5.939355477601D+02 KE= 1.727146250376D+02 Symmetry A KE= 1.108228437512D+02 Symmetry B KE= 6.189178128644D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16278 -182.99455 -65.29701 -61.04041 2 H(1) 0.01482 66.25657 23.64199 22.10081 3 C(13) 0.18467 207.60775 74.07960 69.25049 4 H(1) -0.02147 -95.94809 -34.23666 -32.00484 5 H(1) -0.02193 -98.03931 -34.98286 -32.70239 6 C(13) 0.18467 207.60775 74.07960 69.25049 7 H(1) -0.02147 -95.94809 -34.23666 -32.00484 8 H(1) -0.02193 -98.03931 -34.98286 -32.70239 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.478616 0.260059 0.218557 2 Atom -0.004170 0.042079 -0.037909 3 Atom 0.733100 -0.367570 -0.365529 4 Atom -0.011591 -0.055479 0.067070 5 Atom -0.009540 0.032112 -0.022572 6 Atom 0.733100 -0.367570 -0.365529 7 Atom -0.011591 -0.055479 0.067070 8 Atom -0.009540 0.032112 -0.022572 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.000001 0.000000 0.014857 4 Atom 0.000000 0.000000 -0.003575 5 Atom 0.000000 0.000000 0.063127 6 Atom -0.000001 0.000000 -0.014857 7 Atom 0.000000 0.000000 0.003575 8 Atom 0.000000 0.000000 -0.063127 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4786 -64.226 -22.917 -21.423 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 34.897 12.452 11.641 0.0000 1.0000 0.0000 Baa -0.0379 -20.227 -7.217 -6.747 0.0000 0.0000 1.0000 2 H(1) Bbb -0.0042 -2.225 -0.794 -0.742 1.0000 0.0000 0.0000 Bcc 0.0421 22.452 8.011 7.489 0.0000 1.0000 0.0000 Baa -0.3814 -51.186 -18.264 -17.074 0.0000 0.7309 -0.6824 3 C(13) Bbb -0.3517 -47.189 -16.838 -15.741 0.0000 0.6824 0.7309 Bcc 0.7331 98.375 35.103 32.814 1.0000 0.0000 0.0000 Baa -0.0556 -29.657 -10.582 -9.892 0.0000 0.9996 0.0291 4 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.841 12.789 11.955 0.0000 -0.0291 0.9996 Baa -0.0640 -34.160 -12.189 -11.395 0.0000 -0.5489 0.8359 5 H(1) Bbb -0.0095 -5.090 -1.816 -1.698 1.0000 0.0000 0.0000 Bcc 0.0736 39.250 14.005 13.092 0.0000 0.8359 0.5489 Baa -0.3814 -51.186 -18.264 -17.074 0.0000 0.7309 0.6824 6 C(13) Bbb -0.3517 -47.189 -16.838 -15.741 0.0000 -0.6824 0.7309 Bcc 0.7331 98.375 35.103 32.814 1.0000 0.0000 0.0000 Baa -0.0556 -29.657 -10.582 -9.892 0.0000 0.9996 -0.0291 7 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.841 12.789 11.955 0.0000 0.0291 0.9996 Baa -0.0640 -34.160 -12.189 -11.395 0.0000 0.5489 0.8359 8 H(1) Bbb -0.0095 -5.090 -1.816 -1.698 1.0000 0.0000 0.0000 Bcc 0.0736 39.250 14.005 13.092 0.0000 0.8359 -0.5489 --------------------------------------------------------------------------------- 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 0.000101143 0.000000000 2 1 0.000000000 -0.000087453 0.000000000 3 6 -0.000211552 0.000021212 0.000000060 4 1 0.000107986 0.000019309 -0.000000007 5 1 0.000110047 -0.000047366 -0.000000030 6 6 0.000211552 0.000021212 -0.000000060 7 1 -0.000107986 0.000019309 0.000000007 8 1 -0.000110047 -0.000047366 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211552 RMS 0.000081920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139167 RMS 0.000056621 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 0.36519 0.36733 0.36733 0.36960 Eigenvalues --- 0.36960 0.47569 0.47569 RFO step: Lambda=-4.16744073D-07 EMin= 2.24001014D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038768 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.23D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03277 -0.00009 0.00000 -0.00024 -0.00024 2.03253 R2 2.62401 0.00001 0.00000 0.00002 0.00002 2.62403 R3 2.62401 0.00001 0.00000 0.00002 0.00002 2.62403 R4 2.02950 -0.00001 0.00000 -0.00004 -0.00004 2.02946 R5 2.02607 0.00007 0.00000 0.00019 0.00019 2.02626 R6 2.02950 -0.00001 0.00000 -0.00004 -0.00004 2.02946 R7 2.02607 0.00007 0.00000 0.00019 0.00019 2.02626 A1 2.05693 -0.00001 0.00000 -0.00003 -0.00003 2.05691 A2 2.05693 -0.00001 0.00000 -0.00003 -0.00003 2.05691 A3 2.16932 0.00001 0.00000 0.00005 0.00005 2.16937 A4 2.11337 0.00008 0.00000 0.00051 0.00051 2.11388 A5 2.11870 0.00006 0.00000 0.00036 0.00036 2.11906 A6 2.05111 -0.00014 0.00000 -0.00087 -0.00087 2.05024 A7 2.11337 0.00008 0.00000 0.00051 0.00051 2.11388 A8 2.11870 0.00006 0.00000 0.00036 0.00036 2.11906 A9 2.05111 -0.00014 0.00000 -0.00087 -0.00087 2.05024 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 0.000139 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-2.083720D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3886 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3886 -DE/DX = 0.0 ! ! R4 R(3,4) 1.074 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0721 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.074 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0721 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 117.8536 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8536 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.2927 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.0871 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 121.3928 -DE/DX = 0.0001 ! ! A6 A(4,3,5) 117.5201 -DE/DX = -0.0001 ! ! A7 A(1,6,7) 121.0871 -DE/DX = 0.0001 ! ! A8 A(1,6,8) 121.3928 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 117.5201 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0001 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0001 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.450107 0.000000 2 1 0 0.000000 1.525803 0.000000 3 6 0 1.227692 -0.198651 0.000000 4 1 0 1.288268 -1.270906 0.000000 5 1 0 2.149070 0.349589 0.000001 6 6 0 -1.227692 -0.198651 0.000000 7 1 0 -1.288268 -1.270906 0.000000 8 1 0 -2.149070 0.349589 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075696 0.000000 3 C 1.388566 2.116830 0.000000 4 H 2.149772 3.079158 1.073965 0.000000 5 H 2.151419 2.449894 1.072149 1.834934 0.000000 6 C 1.388566 2.116830 2.455384 2.734920 3.420978 7 H 2.149772 3.079158 2.734920 2.576536 3.800171 8 H 2.151419 2.449894 3.420978 3.800171 4.298140 6 7 8 6 C 0.000000 7 H 1.073965 0.000000 8 H 1.072149 1.834934 0.000000 Stoichiometry C3H5(2) Framework group C2[C2(CH),X(C2H4)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.450107 2 1 0 0.000000 0.000000 1.525803 3 6 0 0.000000 1.227692 -0.198651 4 1 0 0.000000 1.288268 -1.270906 5 1 0 0.000001 2.149070 0.349589 6 6 0 0.000000 -1.227692 -0.198651 7 1 0 0.000000 -1.288268 -1.270906 8 1 0 -0.000001 -2.149070 0.349589 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7886627 10.3501908 8.7056047 1|1|UNPC-TARDIS|FOpt|UHF|3-21G|C3H5(2)|DOCTOR|07-Dec-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,2|C,0.,0.450107,-0.000 0000435|H,0.,1.525803,-0.0000000435|C,1.227692,-0.198651,-0.0000000435 |H,1.288268,-1.270906,-0.0000000435|H,2.14907,0.349589,0.000001|C,-1.2 27692,-0.198651,-0.0000000435|H,-1.288268,-1.270906,-0.0000000435|H,-2 .14907,0.349589,-0.000001087||Version=IA32W-G09RevB.01|State=2-A|HF=-1 15.8230398|S2=0.974661|S2-1=0.|S2A=0.758973|RMSD=6.623e-009|RMSF=8.192 e-005|Dipole=0.,0.0115764,0.|Quadrupole=1.1123545,1.1930073,-2.3053618 ,0.,0.000003,0.|PG=C02 [C2(C1H1),X(C2H4)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 15:15:22 2012.