Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5320. 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 13-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\allyl_hfopt.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 -0.62149 0.35604 -0.00021 H -1.69149 0.35604 0.00119 C 0.07921 1.56969 -0.00018 H -0.6161 2.38297 0.00135 H 0.69323 1.62704 -0.87459 C 0.07921 -0.85761 -0.00206 H -0.6161 -1.6709 -0.00178 H 0.69323 -0.91361 -0.87656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -120.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 60.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 120.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -60.0 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 -0.621487 0.356037 -0.000208 2 1 0 -1.691486 0.356036 0.001185 3 6 0 0.079213 1.569685 -0.000181 4 1 0 -0.616105 2.382970 0.001354 5 1 0 0.693233 1.627043 -0.874589 6 6 0 0.079213 -0.857610 -0.002061 7 1 0 -0.616105 -1.670896 -0.001785 8 1 0 0.693233 -0.913614 -0.876556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 H 2.026940 2.294538 1.070000 0.000000 5 H 2.026940 2.840656 1.070000 1.747303 0.000000 6 C 1.401400 2.146700 2.427296 3.314338 2.704039 7 H 2.026940 2.294538 3.314338 4.053866 3.654115 8 H 2.026940 2.840656 2.704039 3.654115 2.540658 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075970 0.433951 0.000000 2 1 0 -0.075970 1.503951 0.000000 3 6 0 -0.075970 -0.266749 1.213648 4 1 0 -0.075970 0.428569 2.026933 5 1 0 0.797682 -0.881908 1.270329 6 6 0 -0.075970 -0.266749 -1.213648 7 1 0 -0.075970 0.428569 -2.026933 8 1 0 0.797682 -0.881908 -1.270329 --------------------------------------------------------------------- Rotational constants (GHZ): 52.4289008 10.5251754 9.1236516 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.4289201654 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= 1.23D-02 NBF= 22 15 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 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 (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') The electronic state of the initial guess is 2-A". 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=1084724. 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) = -115.753402753 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.9996 = 0.0000 = 0.0000 = 0.5000 = 1.1745 S= 0.6935 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1745, after 0.7726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.17613 -11.17582 -11.16463 -1.08311 -0.95899 Alpha occ. eigenvalues -- -0.74702 -0.65518 -0.58244 -0.55176 -0.51572 Alpha occ. eigenvalues -- -0.43247 -0.39423 Alpha virt. eigenvalues -- 0.17549 0.27484 0.32187 0.34160 0.37572 Alpha virt. eigenvalues -- 0.40090 0.50599 0.51082 0.89239 0.90491 Alpha virt. eigenvalues -- 0.95291 0.99942 1.01783 1.11271 1.16307 Alpha virt. eigenvalues -- 1.17833 1.22040 1.29122 1.36281 1.36371 Alpha virt. eigenvalues -- 1.42169 1.42415 1.71238 1.97579 2.08029 Beta occ. eigenvalues -- -11.18303 -11.15204 -11.15173 -1.07897 -0.89253 Beta occ. eigenvalues -- -0.74589 -0.64253 -0.56927 -0.53554 -0.49918 Beta occ. eigenvalues -- -0.37705 Beta virt. eigenvalues -- 0.12422 0.19401 0.28389 0.32812 0.35127 Beta virt. eigenvalues -- 0.39788 0.40794 0.51252 0.53206 0.91059 Beta virt. eigenvalues -- 0.91423 0.99564 1.03284 1.10237 1.10530 Beta virt. eigenvalues -- 1.16705 1.18184 1.24163 1.28213 1.36619 Beta virt. eigenvalues -- 1.37236 1.42973 1.43365 1.71348 2.01377 Beta virt. eigenvalues -- 2.08181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.521566 0.395624 0.316435 -0.063051 -0.075252 0.316435 2 H 0.395624 0.460416 -0.042385 -0.004627 0.004154 -0.042385 3 C 0.316435 -0.042385 5.452713 0.379757 0.377120 -0.110025 4 H -0.063051 -0.004627 0.379757 0.524931 -0.034172 0.005197 5 H -0.075252 0.004154 0.377120 -0.034172 0.520962 -0.002071 6 C 0.316435 -0.042385 -0.110025 0.005197 -0.002071 5.452713 7 H -0.063051 -0.004627 0.005197 -0.000147 -0.000067 0.379757 8 H -0.075252 0.004154 -0.002071 -0.000067 0.002876 0.377120 7 8 1 C -0.063051 -0.075252 2 H -0.004627 0.004154 3 C 0.005197 -0.002071 4 H -0.000147 -0.000067 5 H -0.000067 0.002876 6 C 0.379757 0.377120 7 H 0.524931 -0.034172 8 H -0.034172 0.520962 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -1.143174 0.026517 -0.004633 0.011225 0.024973 -0.004633 2 H 0.026517 0.080046 -0.007656 0.000066 -0.000799 -0.007656 3 C -0.004633 -0.007656 1.250574 -0.024139 -0.024476 -0.030681 4 H 0.011225 0.000066 -0.024139 -0.072407 0.008682 -0.000107 5 H 0.024973 -0.000799 -0.024476 0.008682 -0.108001 0.000561 6 C -0.004633 -0.007656 -0.030681 -0.000107 0.000561 1.250574 7 H 0.011225 0.000066 -0.000107 0.000015 0.000005 -0.024139 8 H 0.024973 -0.000799 0.000561 0.000005 -0.001860 -0.024476 7 8 1 C 0.011225 0.024973 2 H 0.000066 -0.000799 3 C -0.000107 0.000561 4 H 0.000015 0.000005 5 H 0.000005 -0.001860 6 C -0.024139 -0.024476 7 H -0.072407 0.008682 8 H 0.008682 -0.108001 Mulliken charges and spin densities: 1 2 1 C -0.273453 -1.053526 2 H 0.229674 0.089786 3 C -0.376741 1.159443 4 H 0.192180 -0.076660 5 H 0.206450 -0.100913 6 C -0.376741 1.159443 7 H 0.192180 -0.076660 8 H 0.206450 -0.100913 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.043779 -0.963740 3 C 0.021889 0.981870 6 C 0.021889 0.981870 Electronic spatial extent (au): = 175.6043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1176 Y= 0.8702 Z= 0.0000 Tot= 1.4164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7724 YY= -19.4453 ZZ= -19.7851 XY= -1.0944 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7715 YY= 0.5557 ZZ= 0.2158 XY= -1.0944 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5272 YYY= 3.5158 ZZZ= 0.0000 XYY= 1.3472 XXY= -0.5786 XXZ= 0.0000 XZZ= 2.2100 YZZ= 2.7400 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.1440 YYYY= -46.8893 ZZZZ= -165.8752 XXXY= 2.1256 XXXZ= 0.0000 YYYX= 2.4219 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4904 XXZZ= -33.3977 YYZZ= -36.1984 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7506 N-N= 6.542892016537D+01 E-N=-3.998961753641D+02 KE= 1.157967864027D+02 Symmetry A' KE= 7.523179457564D+01 Symmetry A" KE= 4.056499182706D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.19418 -218.29602 -77.89345 -72.81571 2 H(1) 0.02556 114.24492 40.76543 38.10800 3 C(13) 0.34723 390.35200 139.28730 130.20741 4 H(1) -0.01587 -70.93392 -25.31099 -23.66101 5 H(1) -0.02464 -110.11571 -39.29202 -36.73065 6 C(13) 0.34723 390.35200 139.28730 130.20741 7 H(1) -0.01587 -70.93392 -25.31099 -23.66101 8 H(1) -0.02464 -110.11571 -39.29202 -36.73065 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.638499 0.305477 0.333022 2 Atom -0.003544 -0.050814 0.054357 3 Atom 0.362600 -0.017037 -0.345563 4 Atom -0.024558 0.016008 0.008550 5 Atom 0.058618 -0.002146 -0.056472 6 Atom 0.362600 -0.017037 -0.345563 7 Atom -0.024558 0.016008 0.008550 8 Atom 0.058618 -0.002146 -0.056472 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.041355 0.000000 0.000000 2 Atom 0.002555 0.000000 0.000000 3 Atom 0.486761 -0.020788 -0.005177 4 Atom 0.017877 -0.003868 0.069775 5 Atom -0.041427 0.004660 0.005808 6 Atom 0.486761 0.020788 0.005177 7 Atom 0.017877 0.003868 -0.069775 8 Atom -0.041427 -0.004660 -0.005808 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6403 -85.923 -30.659 -28.661 0.9990 -0.0437 0.0000 1 C(13) Bbb 0.3073 41.235 14.714 13.754 0.0437 0.9990 0.0000 Bcc 0.3330 44.688 15.946 14.906 0.0000 0.0000 1.0000 Baa -0.0510 -27.185 -9.700 -9.068 -0.0538 0.9986 0.0000 2 H(1) Bbb -0.0034 -1.817 -0.648 -0.606 0.9986 0.0538 0.0000 Bcc 0.0544 29.003 10.349 9.674 0.0000 0.0000 1.0000 Baa -0.3555 -47.705 -17.022 -15.913 -0.4545 0.6442 -0.6152 3 C(13) Bbb -0.3401 -45.643 -16.286 -15.225 -0.3345 0.5166 0.7881 Bcc 0.6956 93.347 33.309 31.137 0.8255 0.5640 -0.0193 Baa -0.0636 -33.912 -12.100 -11.312 -0.3670 0.6586 -0.6569 4 H(1) Bbb -0.0196 -10.457 -3.731 -3.488 0.9252 0.1850 -0.3314 Bcc 0.0832 44.368 15.832 14.800 0.0967 0.7294 0.6772 Baa -0.0580 -30.953 -11.045 -10.325 -0.1022 -0.1775 0.9788 5 H(1) Bbb -0.0216 -11.533 -4.115 -3.847 0.4397 0.8746 0.2045 Bcc 0.0796 42.485 15.160 14.172 0.8923 -0.4513 0.0113 Baa -0.3555 -47.705 -17.022 -15.913 -0.4545 0.6442 0.6152 6 C(13) Bbb -0.3401 -45.643 -16.286 -15.225 0.3345 -0.5166 0.7881 Bcc 0.6956 93.347 33.309 31.137 0.8255 0.5640 0.0193 Baa -0.0636 -33.912 -12.100 -11.312 -0.3670 0.6586 0.6569 7 H(1) Bbb -0.0196 -10.457 -3.731 -3.488 0.9252 0.1850 0.3314 Bcc 0.0832 44.368 15.832 14.800 0.0967 0.7294 -0.6772 Baa -0.0580 -30.953 -11.045 -10.325 0.1022 0.1775 0.9788 8 H(1) Bbb -0.0216 -11.533 -4.115 -3.847 0.4397 0.8746 -0.2045 Bcc 0.0796 42.485 15.160 14.172 0.8923 -0.4513 -0.0113 --------------------------------------------------------------------------------- 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 0.005716267 -0.000021176 0.027350918 2 1 -0.004778462 -0.000016198 0.020920498 3 6 -0.040827874 0.008031181 -0.045860813 4 1 0.006359432 0.018445644 0.011445425 5 1 0.033999539 0.007247676 0.010305776 6 6 -0.040827874 -0.007960157 -0.045873194 7 1 0.006359432 -0.018463345 0.011416849 8 1 0.033999539 -0.007263626 0.010294541 ------------------------------------------------------------------- Cartesian Forces: Max 0.045873194 RMS 0.022879472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039976365 RMS 0.021724581 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 0.06356 0.06356 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=-6.41785571D-02 EMin= 2.07023635D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.11419699 RMS(Int)= 0.01434174 Iteration 2 RMS(Cart)= 0.00937981 RMS(Int)= 0.01018525 Iteration 3 RMS(Cart)= 0.00005378 RMS(Int)= 0.01018516 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.01018516 ClnCor: largest displacement from symmetrization is 4.13D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00481 0.00000 0.00783 0.00783 2.02984 R2 2.64826 0.02897 0.00000 0.03977 0.03977 2.68803 R3 2.64826 0.02897 0.00000 0.03977 0.03977 2.68803 R4 2.02201 0.00990 0.00000 0.01614 0.01614 2.03814 R5 2.02201 0.01148 0.00000 0.01870 0.01870 2.04071 R6 2.02201 0.00990 0.00000 0.01614 0.01614 2.03814 R7 2.02201 0.01148 0.00000 0.01870 0.01870 2.04071 A1 2.09440 -0.00548 0.00000 -0.01371 -0.01379 2.08060 A2 2.09440 -0.00548 0.00000 -0.01371 -0.01379 2.08060 A3 2.09440 0.01095 0.00000 0.02741 0.02732 2.12172 A4 1.91063 0.03226 0.00000 0.12840 0.11195 2.02259 A5 1.91063 0.03998 0.00000 0.15288 0.13662 2.04725 A6 1.91063 -0.00348 0.00000 0.04108 0.01842 1.92906 A7 1.91063 0.03226 0.00000 0.12840 0.11195 2.02259 A8 1.91063 0.03998 0.00000 0.15288 0.13662 2.04725 A9 1.91063 -0.00348 0.00000 0.04108 0.01842 1.92906 D1 0.00000 0.01083 0.00000 0.03457 0.04158 0.04158 D2 -2.09440 -0.02914 0.00000 -0.18800 -0.19500 -2.28940 D3 3.14159 0.01382 0.00000 0.05957 0.06658 -3.07502 D4 1.04720 -0.02616 0.00000 -0.16300 -0.17000 0.87719 D5 0.00000 -0.01083 0.00000 -0.03457 -0.04158 -0.04158 D6 2.09440 0.02914 0.00000 0.18800 0.19500 2.28940 D7 -3.14159 -0.01382 0.00000 -0.05957 -0.06658 3.07502 D8 -1.04720 0.02616 0.00000 0.16300 0.17000 -0.87719 Item Value Threshold Converged? Maximum Force 0.039976 0.000450 NO RMS Force 0.021725 0.000300 NO Maximum Displacement 0.196460 0.001800 NO RMS Displacement 0.108565 0.001200 NO Predicted change in Energy=-3.692102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665860 0.356058 -0.027281 2 1 0 -1.736173 0.355988 0.063358 3 6 0 0.027105 1.597567 -0.069801 4 1 0 -0.582806 2.481035 0.033832 5 1 0 0.756572 1.730975 -0.854820 6 6 0 0.027105 -0.885383 -0.071723 7 1 0 -0.582806 -1.769011 0.030542 8 1 0 0.756572 -1.017576 -0.856948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074144 0.000000 3 C 1.422446 2.160648 0.000000 4 H 2.127478 2.418048 1.078540 0.000000 5 H 2.144419 2.991224 1.079896 1.773761 0.000000 6 C 1.422446 2.160648 2.482951 3.422851 2.826782 7 H 2.127478 2.418048 3.422851 4.250048 3.850675 8 H 2.144419 2.991224 2.826782 3.850675 2.748552 6 7 8 6 C 0.000000 7 H 1.078540 0.000000 8 H 1.079896 1.773761 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057533 0.450411 0.000000 2 1 0 -0.080970 1.524299 0.000000 3 6 0 -0.057533 -0.243918 1.241475 4 1 0 -0.122086 0.371243 2.125024 5 1 0 0.680368 -1.021119 1.374276 6 6 0 -0.057533 -0.243918 -1.241475 7 1 0 -0.122086 0.371243 -2.125024 8 1 0 0.680368 -1.021119 -1.374276 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3957764 9.9802967 8.5939796 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.1485216772 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= 1.44D-02 NBF= 22 15 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\allyl_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 0.000000 0.000000 0.025927 Ang= 2.97 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1690 S= 0.6912 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=1084608. 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) = -115.785576312 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 1.1326 S= 0.6759 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1326, after 0.7704 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 0.022950287 -0.000007402 0.009560360 2 1 0.000746863 -0.000014309 0.018481837 3 6 -0.031915352 0.000068299 -0.036941770 4 1 0.002570460 0.001513769 0.007494342 5 1 0.017496317 -0.004206962 0.015424288 6 6 -0.031915352 -0.000011095 -0.036941831 7 1 0.002570460 -0.001525372 0.007491989 8 1 0.017496317 0.004183073 0.015430784 ------------------------------------------------------------------- Cartesian Forces: Max 0.036941831 RMS 0.017054343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021359164 RMS 0.009869125 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= -3.22D-02 DEPred=-3.69D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 5.0454D-01 1.3905D+00 Trust test= 8.71D-01 RLast= 4.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01977 0.02070 0.02072 0.04269 0.05244 Eigenvalues --- 0.15913 0.15997 0.16000 0.16000 0.19262 Eigenvalues --- 0.21903 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37628 0.45389 0.53988 RFO step: Lambda=-3.01880798D-02 EMin= 1.97739431D-02 Quartic linear search produced a step of 1.12210. Iteration 1 RMS(Cart)= 0.06747465 RMS(Int)= 0.10589519 Iteration 2 RMS(Cart)= 0.05915641 RMS(Int)= 0.03288096 Iteration 3 RMS(Cart)= 0.00903222 RMS(Int)= 0.03007999 Iteration 4 RMS(Cart)= 0.00029482 RMS(Int)= 0.03007826 Iteration 5 RMS(Cart)= 0.00001474 RMS(Int)= 0.03007826 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.03007826 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02984 0.00082 0.00879 -0.00702 0.00177 2.03161 R2 2.68803 -0.00764 0.04463 -0.08682 -0.04219 2.64584 R3 2.68803 -0.00764 0.04463 -0.08682 -0.04219 2.64584 R4 2.03814 0.00051 0.01811 -0.02022 -0.00211 2.03604 R5 2.04071 0.00009 0.02098 -0.02588 -0.00490 2.03581 R6 2.03814 0.00051 0.01811 -0.02022 -0.00211 2.03604 R7 2.04071 0.00009 0.02098 -0.02588 -0.00490 2.03581 A1 2.08060 -0.00231 -0.01548 0.00116 -0.01524 2.06536 A2 2.08060 -0.00231 -0.01548 0.00116 -0.01524 2.06536 A3 2.12172 0.00457 0.03066 -0.00336 0.02638 2.14810 A4 2.02259 0.00683 0.12562 -0.01616 0.05095 2.07354 A5 2.04725 0.01198 0.15330 0.00093 0.09598 2.14323 A6 1.92906 0.00276 0.02067 0.13298 0.09224 2.02129 A7 2.02259 0.00683 0.12562 -0.01616 0.05095 2.07354 A8 2.04725 0.01198 0.15330 0.00093 0.09598 2.14323 A9 1.92906 0.00276 0.02067 0.13298 0.09224 2.02129 D1 0.04158 0.00501 0.04665 -0.08624 -0.03139 0.01019 D2 -2.28940 -0.02136 -0.21881 -0.28330 -0.51027 -2.79967 D3 -3.07502 0.00739 0.07470 -0.03724 0.04563 -3.02939 D4 0.87719 -0.01898 -0.19076 -0.23430 -0.43326 0.44393 D5 -0.04158 -0.00501 -0.04665 0.08624 0.03139 -0.01019 D6 2.28940 0.02136 0.21881 0.28330 0.51027 2.79967 D7 3.07502 -0.00739 -0.07470 0.03724 -0.04563 3.02939 D8 -0.87719 0.01898 0.19076 0.23430 0.43326 -0.44393 Item Value Threshold Converged? Maximum Force 0.021359 0.000450 NO RMS Force 0.009869 0.000300 NO Maximum Displacement 0.334074 0.001800 NO RMS Displacement 0.128179 0.001200 NO Predicted change in Energy=-2.751610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700394 0.356089 -0.067592 2 1 0 -1.730491 0.355851 0.240142 3 6 0 -0.046515 1.587089 -0.199562 4 1 0 -0.591261 2.490415 0.019746 5 1 0 0.853074 1.710834 -0.779226 6 6 0 -0.046515 -0.874705 -0.201468 7 1 0 -0.591261 -1.778369 0.016441 8 1 0 0.853074 -0.997552 -0.781323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075081 0.000000 3 C 1.400120 2.131915 0.000000 4 H 2.138898 2.429564 1.077424 0.000000 5 H 2.180601 3.090290 1.077304 1.825433 0.000000 6 C 1.400120 2.131915 2.461795 3.416097 2.797870 7 H 2.138898 2.429564 3.416097 4.268786 3.859239 8 H 2.180601 3.090290 2.797870 3.859239 2.708386 6 7 8 6 C 0.000000 7 H 1.077424 0.000000 8 H 1.077304 1.825433 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020439 0.454115 0.000000 2 1 0 -0.116800 1.524869 0.000000 3 6 0 -0.020439 -0.213138 1.230897 4 1 0 -0.126147 0.364238 2.134393 5 1 0 0.368494 -1.210190 1.354193 6 6 0 -0.020439 -0.213138 -1.230897 7 1 0 -0.126147 0.364238 -2.134393 8 1 0 0.368494 -1.210190 -1.354193 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4315553 10.2265651 8.6355226 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.6320609927 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= 1.26D-02 NBF= 22 15 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\allyl_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998403 0.000000 0.000000 0.056484 Ang= 6.48 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1021 S= 0.6628 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=1084608. 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) = -115.815388593 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0024 = 0.0000 = 0.0000 = 0.5000 = 1.0076 S= 0.6214 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0076, after 0.7611 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 0.019459153 -0.000004121 0.005323233 2 1 0.002534312 -0.000005489 0.007089276 3 6 -0.017295786 0.004038322 -0.015353850 4 1 0.002813433 -0.000719417 0.000052434 5 1 0.003485621 -0.004757964 0.009094043 6 6 -0.017295786 -0.004014542 -0.015360085 7 1 0.002813433 0.000719335 0.000053548 8 1 0.003485621 0.004743876 0.009101400 ------------------------------------------------------------------- Cartesian Forces: Max 0.019459153 RMS 0.008703237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009275149 RMS 0.004609298 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.98D-02 DEPred=-2.75D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.74D-01 DXNew= 8.4853D-01 2.9206D+00 Trust test= 1.08D+00 RLast= 9.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01701 0.02070 0.02145 0.02414 0.03634 Eigenvalues --- 0.15958 0.16000 0.16000 0.16560 0.18867 Eigenvalues --- 0.21776 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37706 0.45389 0.53840 RFO step: Lambda=-5.05170897D-03 EMin= 1.70147662D-02 Quartic linear search produced a step of 0.65982. Iteration 1 RMS(Cart)= 0.07652774 RMS(Int)= 0.08671319 Iteration 2 RMS(Cart)= 0.04828401 RMS(Int)= 0.01945158 Iteration 3 RMS(Cart)= 0.00553081 RMS(Int)= 0.01861817 Iteration 4 RMS(Cart)= 0.00004195 RMS(Int)= 0.01861810 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.01861810 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.01861810 ClnCor: largest displacement from symmetrization is 7.60D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03161 -0.00040 0.00117 -0.00236 -0.00119 2.03042 R2 2.64584 -0.00582 -0.02784 -0.00690 -0.03473 2.61111 R3 2.64584 -0.00582 -0.02784 -0.00690 -0.03473 2.61111 R4 2.03604 -0.00201 -0.00139 -0.00811 -0.00950 2.02654 R5 2.03581 -0.00253 -0.00323 -0.00941 -0.01264 2.02316 R6 2.03604 -0.00201 -0.00139 -0.00811 -0.00950 2.02654 R7 2.03581 -0.00253 -0.00323 -0.00941 -0.01264 2.02316 A1 2.06536 -0.00246 -0.01005 -0.00895 -0.02056 2.04480 A2 2.06536 -0.00246 -0.01005 -0.00895 -0.02056 2.04480 A3 2.14810 0.00505 0.01741 0.02952 0.04536 2.19346 A4 2.07354 0.00502 0.03362 0.04553 0.04193 2.11547 A5 2.14323 -0.00376 0.06333 -0.05867 -0.03256 2.11068 A6 2.02129 0.00125 0.06086 0.01200 0.03563 2.05693 A7 2.07354 0.00502 0.03362 0.04553 0.04193 2.11547 A8 2.14323 -0.00376 0.06333 -0.05867 -0.03256 2.11068 A9 2.02129 0.00125 0.06086 0.01200 0.03563 2.05693 D1 0.01019 0.00132 -0.02071 -0.02919 -0.04964 -0.03945 D2 -2.79967 -0.00794 -0.33669 -0.02814 -0.36507 3.11844 D3 -3.02939 -0.00001 0.03010 -0.16402 -0.13367 3.12012 D4 0.44393 -0.00928 -0.28587 -0.16297 -0.44910 -0.00517 D5 -0.01019 -0.00132 0.02071 0.02919 0.04964 0.03945 D6 2.79967 0.00794 0.33669 0.02814 0.36507 -3.11844 D7 3.02939 0.00001 -0.03010 0.16402 0.13367 -3.12012 D8 -0.44393 0.00928 0.28587 0.16297 0.44910 0.00517 Item Value Threshold Converged? Maximum Force 0.009275 0.000450 NO RMS Force 0.004609 0.000300 NO Maximum Displacement 0.298075 0.001800 NO RMS Displacement 0.118808 0.001200 NO Predicted change in Energy=-8.025968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677979 0.356065 -0.036403 2 1 0 -1.660754 0.355729 0.397877 3 6 0 -0.097019 1.585614 -0.281141 4 1 0 -0.622506 2.498453 -0.079585 5 1 0 0.888746 1.656349 -0.692815 6 6 0 -0.097019 -0.873104 -0.283045 7 1 0 -0.622506 -1.786253 -0.082902 8 1 0 0.888746 -0.943201 -0.694827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074451 0.000000 3 C 1.381739 2.102130 0.000000 4 H 2.143541 2.428414 1.072397 0.000000 5 H 2.139216 3.062870 1.070613 1.835503 0.000000 6 C 1.381739 2.102130 2.458719 3.418322 2.745501 7 H 2.143541 2.428414 3.418322 4.284707 3.808856 8 H 2.139216 3.062870 2.745501 3.808856 2.599551 6 7 8 6 C 0.000000 7 H 1.072397 0.000000 8 H 1.070613 1.835503 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000552 0.436097 0.000000 2 1 0 -0.017741 1.510411 0.000000 3 6 0 -0.000552 -0.194679 1.229359 4 1 0 0.019140 0.367539 2.142353 5 1 0 -0.005300 -1.262963 1.299775 6 6 0 -0.000552 -0.194679 -1.229359 7 1 0 0.019140 0.367539 -2.142353 8 1 0 -0.005300 -1.262963 -1.299775 --------------------------------------------------------------------- Rotational constants (GHZ): 56.2933703 10.3287466 8.7277693 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.2155621169 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= 1.04D-02 NBF= 22 15 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\allyl_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996662 0.000000 0.000000 0.081643 Ang= 9.37 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9962 S= 0.6163 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=1084608. 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) = -115.822797436 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.9675 S= 0.6034 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9675, after 0.7584 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 -0.007716401 -0.000004141 0.005348013 2 1 -0.002068963 0.000000586 -0.000757487 3 6 0.001702018 0.002805116 -0.001442821 4 1 0.000867071 0.000100075 0.000419908 5 1 0.002323592 0.001228152 -0.001269151 6 6 0.001702018 -0.002802878 -0.001447163 7 1 0.000867071 -0.000100725 0.000419753 8 1 0.002323592 -0.001226186 -0.001271051 ------------------------------------------------------------------- Cartesian Forces: Max 0.007716401 RMS 0.002394488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006141216 RMS 0.002323998 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.41D-03 DEPred=-8.03D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 1.4270D+00 2.5537D+00 Trust test= 9.23D-01 RLast= 8.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01828 0.02070 0.02071 0.02102 0.03348 Eigenvalues --- 0.15999 0.16000 0.16000 0.16640 0.18834 Eigenvalues --- 0.22245 0.37222 0.37230 0.37230 0.37266 Eigenvalues --- 0.37781 0.45389 0.54682 RFO step: Lambda=-3.07259802D-04 EMin= 1.82833796D-02 Quartic linear search produced a step of -0.07627. Iteration 1 RMS(Cart)= 0.01457707 RMS(Int)= 0.00053031 Iteration 2 RMS(Cart)= 0.00017353 RMS(Int)= 0.00051782 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051782 ClnCor: largest displacement from symmetrization is 5.57D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03042 0.00159 0.00009 0.00350 0.00359 2.03401 R2 2.61111 0.00614 0.00265 0.00819 0.01084 2.62195 R3 2.61111 0.00614 0.00265 0.00819 0.01084 2.62195 R4 2.02654 -0.00026 0.00072 -0.00206 -0.00133 2.02520 R5 2.02316 0.00271 0.00096 0.00496 0.00593 2.02909 R6 2.02654 -0.00026 0.00072 -0.00206 -0.00133 2.02520 R7 2.02316 0.00271 0.00096 0.00496 0.00593 2.02909 A1 2.04480 0.00224 0.00157 0.00864 0.01019 2.05499 A2 2.04480 0.00224 0.00157 0.00864 0.01019 2.05499 A3 2.19346 -0.00447 -0.00346 -0.01681 -0.02028 2.17318 A4 2.11547 0.00010 -0.00320 0.00116 -0.00100 2.11447 A5 2.11068 0.00101 0.00248 0.00000 0.00352 2.11420 A6 2.05693 -0.00111 -0.00272 -0.00083 -0.00251 2.05441 A7 2.11547 0.00010 -0.00320 0.00116 -0.00100 2.11447 A8 2.11068 0.00101 0.00248 0.00000 0.00352 2.11420 A9 2.05693 -0.00111 -0.00272 -0.00083 -0.00251 2.05441 D1 -0.03945 0.00088 0.00379 0.02841 0.03219 -0.00726 D2 3.11844 0.00048 0.02784 0.00352 0.03137 -3.13337 D3 3.12012 0.00037 0.01019 -0.00380 0.00638 3.12651 D4 -0.00517 -0.00002 0.03425 -0.02869 0.00556 0.00039 D5 0.03945 -0.00088 -0.00379 -0.02841 -0.03219 0.00726 D6 -3.11844 -0.00048 -0.02784 -0.00352 -0.03137 3.13337 D7 -3.12012 -0.00037 -0.01019 0.00380 -0.00638 -3.12651 D8 0.00517 0.00002 -0.03425 0.02869 -0.00556 -0.00039 Item Value Threshold Converged? Maximum Force 0.006141 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.040068 0.001800 NO RMS Displacement 0.014613 0.001200 NO Predicted change in Energy=-2.084387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689192 0.356058 -0.026683 2 1 0 -1.681957 0.355736 0.389189 3 6 0 -0.095213 1.584230 -0.279402 4 1 0 -0.609741 2.501612 -0.073997 5 1 0 0.890384 1.648081 -0.700663 6 6 0 -0.095213 -0.871722 -0.281304 7 1 0 -0.609741 -1.789421 -0.077319 8 1 0 0.890384 -0.934921 -0.702662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076351 0.000000 3 C 1.387474 2.115176 0.000000 4 H 2.147546 2.443148 1.071691 0.000000 5 H 2.149101 3.078128 1.073749 1.836192 0.000000 6 C 1.387474 2.115176 2.455952 3.418639 2.738005 7 H 2.147546 2.443148 3.418639 4.291033 3.802019 8 H 2.149101 3.078128 2.738005 3.802019 2.583003 6 7 8 6 C 0.000000 7 H 1.071691 0.000000 8 H 1.073749 1.836192 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001559 0.447579 0.000000 2 1 0 0.005897 1.523905 0.000000 3 6 0 -0.001559 -0.198300 1.227976 4 1 0 0.012277 0.355278 2.145517 5 1 0 -0.001197 -1.270168 1.291501 6 6 0 -0.001559 -0.198300 -1.227976 7 1 0 0.012277 0.355278 -2.145517 8 1 0 -0.001197 -1.270168 -1.291501 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9765830 10.3495209 8.7099711 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0570849312 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= 1.07D-02 NBF= 22 15 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\allyl_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001395 Ang= 0.16 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9693 S= 0.6042 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=1084608. 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) = -115.823019291 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9735 S= 0.6061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9735, 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 -0.001599395 -0.000000186 0.000240294 2 1 0.000513280 -0.000000002 0.000002407 3 6 -0.000027383 -0.000046404 -0.000489699 4 1 0.000406927 0.000679227 0.000204740 5 1 0.000163513 0.000291481 0.000164323 6 6 -0.000027383 0.000047163 -0.000489626 7 1 0.000406927 -0.000679544 0.000203688 8 1 0.000163513 -0.000291735 0.000163872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599395 RMS 0.000455513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072637 RMS 0.000479312 Search for a local minimum. Step number 5 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 4 5 DE= -2.22D-04 DEPred=-2.08D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 2.4000D+00 2.1559D-01 Trust test= 1.06D+00 RLast= 7.19D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01799 0.02070 0.02071 0.02206 0.03502 Eigenvalues --- 0.16000 0.16000 0.16000 0.16431 0.18360 Eigenvalues --- 0.21636 0.37148 0.37230 0.37230 0.37601 Eigenvalues --- 0.38649 0.45389 0.48761 RFO step: Lambda=-3.33022535D-05 EMin= 1.79946832D-02 Quartic linear search produced a step of 0.08974. Iteration 1 RMS(Cart)= 0.00693140 RMS(Int)= 0.00004727 Iteration 2 RMS(Cart)= 0.00005165 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001275 ClnCor: largest displacement from symmetrization is 1.33D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03401 -0.00047 0.00032 -0.00154 -0.00122 2.03279 R2 2.62195 0.00107 0.00097 0.00120 0.00217 2.62412 R3 2.62195 0.00107 0.00097 0.00120 0.00217 2.62412 R4 2.02520 0.00043 -0.00012 0.00082 0.00070 2.02591 R5 2.02909 0.00010 0.00053 -0.00023 0.00030 2.02939 R6 2.02520 0.00043 -0.00012 0.00082 0.00070 2.02591 R7 2.02909 0.00010 0.00053 -0.00023 0.00030 2.02939 A1 2.05499 0.00026 0.00091 0.00129 0.00218 2.05717 A2 2.05499 0.00026 0.00091 0.00129 0.00218 2.05717 A3 2.17318 -0.00052 -0.00182 -0.00249 -0.00433 2.16885 A4 2.11447 0.00063 -0.00009 0.00373 0.00362 2.11809 A5 2.11420 -0.00002 0.00032 -0.00175 -0.00145 2.11275 A6 2.05441 -0.00060 -0.00023 -0.00183 -0.00207 2.05234 A7 2.11447 0.00063 -0.00009 0.00373 0.00362 2.11809 A8 2.11420 -0.00002 0.00032 -0.00175 -0.00145 2.11275 A9 2.05441 -0.00060 -0.00023 -0.00183 -0.00207 2.05234 D1 -0.00726 0.00016 0.00289 0.00174 0.00463 -0.00263 D2 -3.13337 -0.00034 0.00282 -0.00978 -0.00697 -3.14034 D3 3.12651 0.00045 0.00057 0.01502 0.01559 -3.14109 D4 0.00039 -0.00004 0.00050 0.00350 0.00400 0.00439 D5 0.00726 -0.00016 -0.00289 -0.00174 -0.00463 0.00263 D6 3.13337 0.00034 -0.00282 0.00978 0.00697 3.14034 D7 -3.12651 -0.00045 -0.00057 -0.01502 -0.01559 3.14109 D8 -0.00039 0.00004 -0.00050 -0.00350 -0.00400 -0.00439 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.013628 0.001800 NO RMS Displacement 0.006938 0.001200 NO Predicted change in Energy=-1.817061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695396 0.356061 -0.031481 2 1 0 -1.686013 0.355737 0.387831 3 6 0 -0.096965 1.583845 -0.281882 4 1 0 -0.602530 2.504776 -0.068322 5 1 0 0.890055 1.643826 -0.700781 6 6 0 -0.096965 -0.871333 -0.283783 7 1 0 -0.602530 -1.792594 -0.071649 8 1 0 0.890055 -0.930665 -0.702774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075707 0.000000 3 C 1.388623 2.117036 0.000000 4 H 2.151036 2.449568 1.072063 0.000000 5 H 2.149408 3.079022 1.073909 1.835497 0.000000 6 C 1.388623 2.117036 2.455178 3.420546 2.733883 7 H 2.151036 2.449568 3.420546 4.297372 3.799026 8 H 2.149408 3.079022 2.733883 3.799026 2.574492 6 7 8 6 C 0.000000 7 H 1.072063 0.000000 8 H 1.073909 1.835497 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000181 0.450300 0.000000 2 1 0 -0.003166 1.526002 0.000000 3 6 0 -0.000181 -0.198775 1.227589 4 1 0 -0.000643 0.349768 2.148686 5 1 0 0.003857 -1.271018 1.287246 6 6 0 -0.000181 -0.198775 -1.227589 7 1 0 -0.000643 0.349768 -2.148686 8 1 0 0.003857 -1.271018 -1.287246 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7604489 10.3533019 8.7070976 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0299468430 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= 1.07D-02 NBF= 22 15 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\allyl_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002356 Ang= -0.27 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9738 S= 0.6063 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1084608. 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) = -115.823038279 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 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 0.000114005 -0.000000229 0.000295344 2 1 0.000077110 0.000000065 -0.000083828 3 6 -0.000255868 -0.000392723 -0.000167555 4 1 0.000127257 0.000219554 -0.000009543 5 1 0.000033053 0.000218444 0.000071376 6 6 -0.000255868 0.000392982 -0.000166947 7 1 0.000127257 -0.000219539 -0.000009883 8 1 0.000033053 -0.000218554 0.000071037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392982 RMS 0.000187698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293590 RMS 0.000121917 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.90D-05 DEPred=-1.82D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 2.4000D+00 8.1458D-02 Trust test= 1.04D+00 RLast= 2.72D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01908 0.02070 0.02070 0.02228 0.03442 Eigenvalues --- 0.14970 0.16000 0.16000 0.16000 0.17717 Eigenvalues --- 0.22896 0.36918 0.37230 0.37230 0.37369 Eigenvalues --- 0.38456 0.45389 0.48599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.20642796D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04824 -0.04824 Iteration 1 RMS(Cart)= 0.00087821 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 ClnCor: largest displacement from symmetrization is 1.34D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03279 -0.00010 -0.00006 -0.00028 -0.00034 2.03246 R2 2.62412 0.00002 0.00010 -0.00008 0.00002 2.62414 R3 2.62412 0.00002 0.00010 -0.00008 0.00002 2.62414 R4 2.02591 0.00013 0.00003 0.00026 0.00030 2.02620 R5 2.02939 0.00001 0.00001 0.00004 0.00006 2.02945 R6 2.02591 0.00013 0.00003 0.00026 0.00030 2.02620 R7 2.02939 0.00001 0.00001 0.00004 0.00006 2.02945 A1 2.05717 -0.00006 0.00011 -0.00008 0.00002 2.05719 A2 2.05717 -0.00006 0.00011 -0.00008 0.00002 2.05719 A3 2.16885 0.00011 -0.00021 0.00018 -0.00003 2.16881 A4 2.11809 0.00014 0.00017 0.00084 0.00101 2.11910 A5 2.11275 0.00015 -0.00007 0.00070 0.00063 2.11338 A6 2.05234 -0.00029 -0.00010 -0.00153 -0.00164 2.05071 A7 2.11809 0.00014 0.00017 0.00084 0.00101 2.11910 A8 2.11275 0.00015 -0.00007 0.00070 0.00063 2.11338 A9 2.05234 -0.00029 -0.00010 -0.00153 -0.00164 2.05071 D1 -0.00263 0.00007 0.00022 0.00261 0.00284 0.00020 D2 -3.14034 -0.00003 -0.00034 -0.00017 -0.00050 -3.14084 D3 -3.14109 0.00000 0.00075 -0.00158 -0.00083 3.14127 D4 0.00439 -0.00011 0.00019 -0.00437 -0.00417 0.00022 D5 0.00263 -0.00007 -0.00022 -0.00261 -0.00284 -0.00020 D6 3.14034 0.00003 0.00034 0.00017 0.00050 3.14084 D7 3.14109 0.00000 -0.00075 0.00158 0.00083 -3.14127 D8 -0.00439 0.00011 -0.00019 0.00437 0.00417 -0.00022 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.001761 0.001800 YES RMS Displacement 0.000878 0.001200 YES Predicted change in Energy=-1.441270D-06 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) 1.0721 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0721 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.867 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 117.867 -DE/DX = -0.0001 ! ! A3 A(3,1,6) 124.2657 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 121.3576 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 121.0514 -DE/DX = 0.0001 ! ! A6 A(4,3,5) 117.5906 -DE/DX = -0.0003 ! ! A7 A(1,6,7) 121.3576 -DE/DX = 0.0001 ! ! A8 A(1,6,8) 121.0514 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 117.5906 -DE/DX = -0.0003 ! ! D1 D(2,1,3,4) -0.1509 -DE/DX = 0.0001 ! ! D2 D(2,1,3,5) -179.9283 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0289 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.2515 -DE/DX = -0.0001 ! ! D5 D(2,1,6,7) 0.1509 -DE/DX = -0.0001 ! ! D6 D(2,1,6,8) 179.9283 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -180.0289 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.2515 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695396 0.356061 -0.031481 2 1 0 -1.686013 0.355737 0.387831 3 6 0 -0.096965 1.583845 -0.281882 4 1 0 -0.602530 2.504776 -0.068322 5 1 0 0.890055 1.643826 -0.700781 6 6 0 -0.096965 -0.871333 -0.283783 7 1 0 -0.602530 -1.792594 -0.071649 8 1 0 0.890055 -0.930665 -0.702774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075707 0.000000 3 C 1.388623 2.117036 0.000000 4 H 2.151036 2.449568 1.072063 0.000000 5 H 2.149408 3.079022 1.073909 1.835497 0.000000 6 C 1.388623 2.117036 2.455178 3.420546 2.733883 7 H 2.151036 2.449568 3.420546 4.297372 3.799026 8 H 2.149408 3.079022 2.733883 3.799026 2.574492 6 7 8 6 C 0.000000 7 H 1.072063 0.000000 8 H 1.073909 1.835497 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000181 0.450300 0.000000 2 1 0 -0.003166 1.526002 0.000000 3 6 0 -0.000181 -0.198775 1.227589 4 1 0 -0.000643 0.349768 2.148686 5 1 0 0.003857 -1.271018 1.287246 6 6 0 -0.000181 -0.198775 -1.227589 7 1 0 -0.000643 0.349768 -2.148686 8 1 0 0.003857 -1.271018 -1.287246 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7604489 10.3533019 8.7070976 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.17292 -11.17265 -11.16509 -1.07196 -0.94487 Alpha occ. eigenvalues -- -0.75861 -0.65693 -0.60312 -0.54003 -0.50770 Alpha occ. eigenvalues -- -0.46073 -0.33663 Alpha virt. eigenvalues -- 0.23152 0.28171 0.30855 0.32964 0.37792 Alpha virt. eigenvalues -- 0.39121 0.52997 0.58407 0.87970 0.90288 Alpha virt. eigenvalues -- 0.94269 1.00444 1.02663 1.08337 1.12329 Alpha virt. eigenvalues -- 1.12825 1.30921 1.34510 1.38270 1.41033 Alpha virt. eigenvalues -- 1.56219 1.60765 1.73904 1.82627 2.07198 Beta occ. eigenvalues -- -11.18020 -11.15331 -11.15305 -1.05744 -0.86916 Beta occ. eigenvalues -- -0.74864 -0.64764 -0.59258 -0.52860 -0.50424 Beta occ. eigenvalues -- -0.40714 Beta virt. eigenvalues -- 0.13008 0.27088 0.28823 0.31838 0.34906 Beta virt. eigenvalues -- 0.38807 0.39233 0.53154 0.59033 0.88596 Beta virt. eigenvalues -- 0.90768 1.00472 1.03556 1.09270 1.10780 Beta virt. eigenvalues -- 1.11229 1.13311 1.31489 1.35501 1.38377 Beta virt. eigenvalues -- 1.41730 1.56779 1.61123 1.74741 1.86451 Beta virt. eigenvalues -- 2.06982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310359 0.398682 0.386787 -0.046016 -0.051770 0.386787 2 H 0.398682 0.444076 -0.036088 -0.001176 0.001810 -0.036088 3 C 0.386787 -0.036088 5.343878 0.389435 0.392866 -0.089495 4 H -0.046016 -0.001176 0.389435 0.463485 -0.020113 0.002239 5 H -0.051770 0.001810 0.392866 -0.020113 0.465696 0.001495 6 C 0.386787 -0.036088 -0.089495 0.002239 0.001495 5.343878 7 H -0.046016 -0.001176 0.002239 -0.000044 0.000019 0.389435 8 H -0.051770 0.001810 0.001495 0.000019 0.001603 0.392866 7 8 1 C -0.046016 -0.051770 2 H -0.001176 0.001810 3 C 0.002239 0.001495 4 H -0.000044 0.000019 5 H 0.000019 0.001603 6 C 0.389435 0.392866 7 H 0.463485 -0.020113 8 H -0.020113 0.465696 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881532 0.015418 -0.008446 0.002581 0.002711 -0.008446 2 H 0.015418 0.050414 -0.004153 0.000210 -0.000001 -0.004153 3 C -0.008446 -0.004153 1.159871 -0.018096 -0.018447 -0.030225 4 H 0.002581 0.000210 -0.018096 -0.074756 0.002495 -0.000020 5 H 0.002711 -0.000001 -0.018447 0.002495 -0.072383 0.000025 6 C -0.008446 -0.004153 -0.030225 -0.000020 0.000025 1.159871 7 H 0.002581 0.000210 -0.000020 0.000005 -0.000010 -0.018096 8 H 0.002711 -0.000001 0.000025 -0.000010 -0.000069 -0.018447 7 8 1 C 0.002581 0.002711 2 H 0.000210 -0.000001 3 C -0.000020 0.000025 4 H 0.000005 -0.000010 5 H -0.000010 -0.000069 6 C -0.018096 -0.018447 7 H -0.074756 0.002495 8 H 0.002495 -0.072383 Mulliken charges and spin densities: 1 2 1 C -0.287044 -0.872423 2 H 0.228149 0.057944 3 C -0.391117 1.080509 4 H 0.212170 -0.087591 5 H 0.208394 -0.085679 6 C -0.391117 1.080509 7 H 0.212170 -0.087591 8 H 0.208394 -0.085679 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058894 -0.814478 3 C 0.029447 0.907239 6 C 0.029447 0.907239 Electronic spatial extent (au): = 179.1275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0034 Y= 0.0297 Z= 0.0000 Tot= 0.0299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3678 YY= -17.6598 ZZ= -17.7754 XY= -0.0140 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1001 YY= 1.6078 ZZ= 1.4923 XY= -0.0140 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= -0.4391 ZZZ= 0.0000 XYY= 0.0063 XXY= 0.0201 XXZ= 0.0000 XZZ= 0.0079 YZZ= 0.9799 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3139 YYYY= -45.4851 ZZZZ= -155.9279 XXXY= 0.0287 XXXZ= 0.0000 YYYX= -0.0016 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2358 XXZZ= -35.5907 YYZZ= -34.6713 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0076 N-N= 6.502994684297D+01 E-N=-3.990607058532D+02 KE= 1.155879890199D+02 Symmetry A' KE= 7.509291184591D+01 Symmetry A" KE= 4.049507717402D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16278 -183.00018 -65.29901 -61.04229 2 H(1) 0.01482 66.25177 23.64028 22.09921 3 C(13) 0.18467 207.60589 74.07894 69.24987 4 H(1) -0.02193 -98.04043 -34.98326 -32.70277 5 H(1) -0.02147 -95.95894 -34.24054 -32.00846 6 C(13) 0.18467 207.60589 74.07894 69.24987 7 H(1) -0.02193 -98.04043 -34.98326 -32.70277 8 H(1) -0.02147 -95.95894 -34.24054 -32.00846 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.478620 0.218604 0.260016 2 Atom -0.004166 -0.037906 0.042072 3 Atom 0.733110 -0.365575 -0.367535 4 Atom -0.009534 -0.022522 0.032055 5 Atom -0.011589 0.067073 -0.055484 6 Atom 0.733110 -0.365575 -0.367535 7 Atom -0.009534 -0.022522 0.032055 8 Atom -0.011589 0.067073 -0.055484 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001332 0.000000 0.000000 2 Atom 0.000167 0.000000 0.000000 3 Atom 0.002842 0.000388 0.014815 4 Atom 0.000083 -0.000042 0.063163 5 Atom -0.000357 0.000053 -0.003456 6 Atom 0.002842 -0.000388 -0.014815 7 Atom 0.000083 0.000042 -0.063163 8 Atom -0.000357 -0.000053 0.003456 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4786 -64.227 -22.918 -21.424 1.0000 0.0019 0.0000 1 C(13) Bbb 0.2186 29.335 10.467 9.785 -0.0019 1.0000 0.0000 Bcc 0.2600 34.892 12.450 11.639 0.0000 0.0000 1.0000 Baa -0.0379 -20.225 -7.217 -6.746 -0.0049 1.0000 0.0000 2 H(1) Bbb -0.0042 -2.223 -0.793 -0.741 1.0000 0.0049 0.0000 Bcc 0.0421 22.448 8.010 7.488 0.0000 0.0000 1.0000 Baa -0.3814 -51.181 -18.263 -17.072 0.0015 -0.6834 0.7300 3 C(13) Bbb -0.3517 -47.196 -16.841 -15.743 -0.0022 0.7300 0.6834 Bcc 0.7331 98.377 35.103 32.815 1.0000 0.0026 0.0004 Baa -0.0640 -34.168 -12.192 -11.397 -0.0017 0.8356 -0.5493 4 H(1) Bbb -0.0095 -5.087 -1.815 -1.697 1.0000 0.0013 -0.0010 Bcc 0.0736 39.255 14.007 13.094 0.0001 0.5493 0.8356 Baa -0.0556 -29.656 -10.582 -9.892 -0.0010 0.0282 0.9996 5 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 1.0000 0.0046 0.0009 Bcc 0.0672 35.840 12.789 11.955 -0.0046 0.9996 -0.0282 Baa -0.3814 -51.181 -18.263 -17.072 -0.0015 0.6834 0.7300 6 C(13) Bbb -0.3517 -47.196 -16.841 -15.743 -0.0022 0.7300 -0.6834 Bcc 0.7331 98.377 35.103 32.815 1.0000 0.0026 -0.0004 Baa -0.0640 -34.168 -12.192 -11.397 -0.0017 0.8356 0.5493 7 H(1) Bbb -0.0095 -5.087 -1.815 -1.697 1.0000 0.0013 0.0010 Bcc 0.0736 39.255 14.007 13.094 -0.0001 -0.5493 0.8356 Baa -0.0556 -29.656 -10.582 -9.892 0.0010 -0.0282 0.9996 8 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 1.0000 0.0046 -0.0009 Bcc 0.0672 35.840 12.789 11.955 -0.0046 0.9996 0.0282 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|UHF|3-21G|C3H5(2)|RMT13|13-Oct-201 5|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,2|C,-0.6 953963301,0.3560612455,-0.0314813985|H,-1.6860131646,0.3557365963,0.38 78314785|C,-0.0969647196,1.5838446965,-0.2818820584|H,-0.6025300014,2. 5047763429,-0.0683222434|H,0.890054788,1.6438258795,-0.7007807996|C,-0 .0969647194,-0.8713329928,-0.2837829569|H,-0.6025300009,-1.7925942284, -0.0716494426|H,0.8900547882,-0.9306654472,-0.7027740756||Version=EM64 W-G09RevD.01|State=2-A"|HF=-115.8230383|S2=0.974702|S2-1=0.|S2A=0.7589 74|RMSD=7.769e-009|RMSF=1.877e-004|Dipole=-0.0112986,-0.0000026,0.0033 047|Quadrupole=0.6630439,1.1094877,-1.7725316,0.0009732,-1.2569949,0.0 022314|PG=CS [SG(C1H1),X(C2H4)]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 11:20:37 2015.