Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4400. 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 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ chair_boat_transition\allyl_frag_HF_321G.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -3.84017 0.04651 0.03041 H -4.90836 0.04743 0.09257 C -3.13845 1.25938 0.00949 H -3.67086 2.18637 0.05567 H -2.07026 1.25846 -0.05266 C -3.14286 -1.16759 -0.03007 H -2.07466 -1.16851 -0.09222 H -3.67864 -2.09364 -0.01409 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) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9999 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 179.9999 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -0.0001 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.840170 0.046506 0.030415 2 1 0 -4.908363 0.047432 0.092568 3 6 0 -3.138451 1.259384 0.009493 4 1 0 -3.670865 2.186370 0.055672 5 1 0 -2.070258 1.258458 -0.052661 6 6 0 -3.142857 -1.167586 -0.030066 7 1 0 -2.074664 -1.168512 -0.092220 8 1 0 -3.678636 -2.093645 -0.014093 --------------------------------------------------------------------- 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 2.146700 2.471400 1.070000 0.000000 5 H 2.146700 3.089097 1.070000 1.853294 0.000000 6 C 1.401400 2.146700 2.427296 3.396345 2.652671 7 H 2.146700 3.089097 2.652671 3.718193 2.427296 8 H 2.146700 2.471400 3.396345 4.280590 3.718193 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 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 0.487443 2 1 0 0.000000 0.000000 1.557443 3 6 0 0.000000 1.213648 -0.213257 4 1 0 0.000000 2.140295 0.321743 5 1 0 -0.000001 1.213648 -1.283257 6 6 0 0.000000 -1.213648 -0.213257 7 1 0 0.000001 -1.213648 -1.283257 8 1 0 0.000000 -2.140295 0.321743 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9864637 10.6277115 8.7945578 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 17 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9787913550 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= 1.08D-02 NBF= 20 17 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 20 17 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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) (A) (B) (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) (A) (B) (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 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1083948. 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) = -115.821615022 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9878 S= 0.6126 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9878, after 0.7599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) (A) (B) (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 -- -11.17228 -11.17201 -11.16607 -1.07028 -0.94005 Alpha occ. eigenvalues -- -0.75926 -0.65758 -0.59960 -0.53223 -0.51860 Alpha occ. eigenvalues -- -0.45794 -0.33557 Alpha virt. eigenvalues -- 0.22766 0.28371 0.30494 0.33245 0.38253 Alpha virt. eigenvalues -- 0.38902 0.52227 0.57158 0.89341 0.90415 Alpha virt. eigenvalues -- 0.94398 1.00562 1.01803 1.07554 1.12034 Alpha virt. eigenvalues -- 1.12651 1.31294 1.34866 1.38615 1.40661 Alpha virt. eigenvalues -- 1.58549 1.60203 1.74057 1.83463 2.06279 Beta occ. eigenvalues -- -11.18152 -11.15247 -11.15219 -1.05535 -0.86344 Beta occ. eigenvalues -- -0.75169 -0.64701 -0.58856 -0.52156 -0.51518 Beta occ. eigenvalues -- -0.40511 Beta virt. eigenvalues -- 0.13415 0.26415 0.29181 0.31263 0.35231 Beta virt. eigenvalues -- 0.39048 0.39298 0.52346 0.57738 0.89914 Beta virt. eigenvalues -- 0.90909 1.00678 1.02796 1.08306 1.10342 Beta virt. eigenvalues -- 1.11436 1.13168 1.31755 1.35933 1.38788 Beta virt. eigenvalues -- 1.41334 1.59177 1.60462 1.75137 1.87385 Beta virt. eigenvalues -- 2.05875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.324261 0.398856 0.382418 -0.047433 -0.051895 0.382418 2 H 0.398856 0.432681 -0.032004 -0.000882 0.001578 -0.032004 3 C 0.382418 -0.032004 5.356356 0.388540 0.394557 -0.101451 4 H -0.047433 -0.000882 0.388540 0.464379 -0.018117 0.002636 5 H -0.051895 0.001578 0.394557 -0.018117 0.460310 0.001257 6 C 0.382418 -0.032004 -0.101451 0.002636 0.001257 5.356356 7 H -0.051895 0.001578 0.001257 0.000037 0.001748 0.394557 8 H -0.047433 -0.000882 0.002636 -0.000049 0.000037 0.388540 7 8 1 C -0.051895 -0.047433 2 H 0.001578 -0.000882 3 C 0.001257 0.002636 4 H 0.000037 -0.000049 5 H 0.001748 0.000037 6 C 0.394557 0.388540 7 H 0.460310 -0.018117 8 H -0.018117 0.464379 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.899454 0.015215 -0.007121 0.003066 0.002800 -0.007121 2 H 0.015215 0.049863 -0.003532 0.000189 -0.000011 -0.003532 3 C -0.007121 -0.003532 1.170164 -0.018328 -0.018984 -0.033356 4 H 0.003066 0.000189 -0.018328 -0.075297 0.002239 -0.000011 5 H 0.002800 -0.000011 -0.018984 0.002239 -0.072776 0.000129 6 C -0.007121 -0.003532 -0.033356 -0.000011 0.000129 1.170164 7 H 0.002800 -0.000011 0.000129 -0.000017 0.000003 -0.018984 8 H 0.003066 0.000189 -0.000011 0.000005 -0.000017 -0.018328 7 8 1 C 0.002800 0.003066 2 H -0.000011 0.000189 3 C 0.000129 -0.000011 4 H -0.000017 0.000005 5 H 0.000003 -0.000017 6 C -0.018984 -0.018328 7 H -0.072776 0.002239 8 H 0.002239 -0.075297 Mulliken charges and spin densities: 1 2 1 C -0.289296 -0.886750 2 H 0.231080 0.058368 3 C -0.392309 1.088961 4 H 0.210891 -0.088154 5 H 0.210526 -0.086617 6 C -0.392309 1.088961 7 H 0.210526 -0.086617 8 H 0.210891 -0.088154 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058216 -0.828382 3 C 0.029108 0.914191 6 C 0.029108 0.914191 Electronic spatial extent (au): = 177.6247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0435 Tot= 0.0435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4025 YY= -18.0592 ZZ= -17.4629 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0943 YY= 1.2490 ZZ= 1.8453 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3372 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0226 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1684 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3770 YYYY= -153.3451 ZZZZ= -46.3977 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.9089 XXZZ= -13.5450 YYZZ= -34.7143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.497879135496D+01 E-N=-3.989533351425D+02 KE= 1.155680948448D+02 Symmetry A KE= 7.426892169882D+01 Symmetry B KE= 4.129917314601D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16671 -187.41369 -66.87386 -62.51448 2 H(1) 0.01502 67.15857 23.96385 22.40169 3 C(13) 0.18721 210.46153 75.09791 70.20241 4 H(1) -0.02204 -98.53468 -35.15962 -32.86763 5 H(1) -0.02180 -97.42611 -34.76406 -32.49785 6 C(13) 0.18721 210.46153 75.09791 70.20241 7 H(1) -0.02180 -97.42611 -34.76406 -32.49785 8 H(1) -0.02204 -98.53468 -35.15962 -32.86763 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.488204 0.256226 0.231979 2 Atom -0.003612 0.042377 -0.038764 3 Atom 0.738699 -0.366508 -0.372191 4 Atom -0.009476 0.033659 -0.024183 5 Atom -0.011845 -0.055425 0.067271 6 Atom 0.738699 -0.366508 -0.372191 7 Atom -0.011845 -0.055425 0.067271 8 Atom -0.009476 0.033659 -0.024183 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.013490 4 Atom 0.000000 0.000000 0.063748 5 Atom 0.000000 0.000000 0.003749 6 Atom 0.000000 0.000000 -0.013490 7 Atom 0.000000 0.000000 -0.003749 8 Atom 0.000000 0.000000 -0.063748 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4882 -65.512 -23.376 -21.853 1.0000 0.0000 0.0000 1 C(13) Bbb 0.2320 31.129 11.108 10.384 0.0000 0.0000 1.0000 Bcc 0.2562 34.383 12.269 11.469 0.0000 1.0000 0.0000 Baa -0.0388 -20.683 -7.380 -6.899 0.0000 0.0000 1.0000 2 H(1) Bbb -0.0036 -1.927 -0.688 -0.643 1.0000 0.0000 0.0000 Bcc 0.0424 22.610 8.068 7.542 0.0000 1.0000 0.0000 Baa -0.3831 -51.413 -18.345 -17.150 0.0000 -0.6300 0.7766 3 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.0000 0.7766 0.6300 Bcc 0.7387 99.126 35.371 33.065 1.0000 0.0000 0.0000 Baa -0.0653 -34.821 -12.425 -11.615 0.0000 -0.5417 0.8406 4 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 1.0000 0.0000 0.0000 Bcc 0.0747 39.878 14.229 13.302 0.0000 0.8406 0.5417 Baa -0.0555 -29.633 -10.574 -9.885 0.0000 0.9995 -0.0305 5 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 1.0000 0.0000 0.0000 Bcc 0.0674 35.953 12.829 11.993 0.0000 0.0305 0.9995 Baa -0.3831 -51.413 -18.345 -17.150 0.0000 0.6300 0.7766 6 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.0000 0.7766 -0.6300 Bcc 0.7387 99.126 35.371 33.065 1.0000 0.0000 0.0000 Baa -0.0555 -29.633 -10.574 -9.885 0.0000 0.9995 0.0305 7 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 1.0000 0.0000 0.0000 Bcc 0.0674 35.953 12.829 11.993 0.0000 -0.0305 0.9995 Baa -0.0653 -34.821 -12.425 -11.615 0.0000 0.5417 0.8406 8 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 1.0000 0.0000 0.0000 Bcc 0.0747 39.878 14.229 13.302 0.0000 0.8406 -0.5417 --------------------------------------------------------------------------------- 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 0.026634835 -0.000023098 -0.001549765 2 1 -0.002305694 0.000002000 0.000134158 3 6 -0.017240803 -0.008047417 0.000870865 4 1 0.003190360 0.003948157 -0.000120809 5 1 0.001884005 0.003081816 -0.000059016 6 6 -0.017211522 0.008077295 0.001133766 7 1 0.001872806 -0.003085073 -0.000159577 8 1 0.003176012 -0.003953678 -0.000249622 ------------------------------------------------------------------- Cartesian Forces: Max 0.026634835 RMS 0.007959123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015494613 RMS 0.004878869 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 RFO step: Lambda=-2.46533405D-03 EMin= 2.07023642D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04209137 RMS(Int)= 0.00068549 Iteration 2 RMS(Cart)= 0.00089940 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00231 0.00000 0.00616 0.00616 2.02817 R2 2.64826 -0.00698 0.00000 -0.01530 -0.01530 2.63296 R3 2.64826 -0.00698 0.00000 -0.01530 -0.01530 2.63296 R4 2.02201 0.00183 0.00000 0.00488 0.00488 2.02688 R5 2.02201 0.00188 0.00000 0.00502 0.00502 2.02703 R6 2.02201 0.00188 0.00000 0.00502 0.00502 2.02703 R7 2.02201 0.00183 0.00000 0.00488 0.00488 2.02688 A1 2.09440 -0.00775 0.00000 -0.03482 -0.03482 2.05957 A2 2.09440 -0.00775 0.00000 -0.03482 -0.03482 2.05957 A3 2.09440 0.01549 0.00000 0.06965 0.06965 2.16404 A4 2.09440 0.00431 0.00000 0.02651 0.02651 2.12091 A5 2.09440 0.00096 0.00000 0.00594 0.00594 2.10033 A6 2.09440 -0.00527 0.00000 -0.03245 -0.03245 2.06195 A7 2.09440 0.00096 0.00000 0.00594 0.00594 2.10033 A8 2.09440 0.00431 0.00000 0.02651 0.02651 2.12091 A9 2.09440 -0.00527 0.00000 -0.03245 -0.03245 2.06195 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.015495 0.000450 NO RMS Force 0.004879 0.000300 NO Maximum Displacement 0.113798 0.001800 NO RMS Displacement 0.041713 0.001200 NO Predicted change in Energy=-1.246794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.803156 0.046474 0.028261 2 1 0 -4.874604 0.047403 0.090604 3 6 0 -3.147811 1.275902 0.010308 4 1 0 -3.689208 2.200640 0.056973 5 1 0 -2.077776 1.318677 -0.051236 6 6 0 -3.152277 -1.184087 -0.029789 7 1 0 -2.082401 -1.228718 -0.092758 8 1 0 -3.697031 -2.107883 -0.013255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073261 0.000000 3 C 1.393303 2.120725 0.000000 4 H 2.157369 2.458196 1.072581 0.000000 5 H 2.145171 3.075469 1.072657 1.840186 0.000000 6 C 1.393303 2.120725 2.460320 3.428148 2.723755 7 H 2.145171 3.075469 2.723755 3.790085 2.547738 8 H 2.157369 2.458196 3.428148 4.309103 3.790085 6 7 8 6 C 0.000000 7 H 1.072657 0.000000 8 H 1.072581 1.840186 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 0.454337 2 1 0 0.000000 0.000000 1.527598 3 6 0 0.000000 1.230160 -0.199880 4 1 0 0.000000 2.154551 0.344115 5 1 0 0.000000 1.273869 -1.271646 6 6 0 0.000000 -1.230160 -0.199880 7 1 0 0.000000 -1.273869 -1.271646 8 1 0 0.000000 -2.154551 0.344115 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4395256 10.3250777 8.6790052 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 17 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9287054150 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= 1.06D-02 NBF= 20 17 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 20 17 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\chair_boat_transition\allyl_frag_HF_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9849 S= 0.6112 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1083948. 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) = -115.822956389 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9794 S= 0.6088 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9794, after 0.7593 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003956760 -0.000003431 -0.000230227 2 1 -0.001603810 0.000001391 0.000093319 3 6 -0.002690314 -0.005089287 0.000073023 4 1 0.000599708 -0.000248474 -0.000038968 5 1 0.000907296 0.001574148 -0.000026959 6 6 -0.002671827 0.005093937 0.000238977 7 1 0.000901577 -0.001575717 -0.000078292 8 1 0.000600609 0.000247433 -0.000030873 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093937 RMS 0.001958181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877617 RMS 0.001379314 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.34D-03 DEPred=-1.25D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2119D-01 Trust test= 1.08D+00 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.13974 0.16000 0.16000 0.16000 0.16658 Eigenvalues --- 0.23153 0.36807 0.37230 0.37230 0.37230 Eigenvalues --- 0.37614 0.43350 0.45389 RFO step: Lambda=-1.50454965D-04 EMin= 2.07023642D-02 Quartic linear search produced a step of 0.11201. Iteration 1 RMS(Cart)= 0.00921419 RMS(Int)= 0.00007525 Iteration 2 RMS(Cart)= 0.00006580 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.67D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00161 0.00069 0.00449 0.00518 2.03335 R2 2.63296 -0.00388 -0.00171 -0.00873 -0.01045 2.62251 R3 2.63296 -0.00388 -0.00171 -0.00873 -0.01045 2.62251 R4 2.02688 -0.00052 0.00055 -0.00179 -0.00124 2.02564 R5 2.02703 0.00097 0.00056 0.00265 0.00321 2.03024 R6 2.02703 0.00097 0.00056 0.00265 0.00321 2.03024 R7 2.02688 -0.00052 0.00055 -0.00179 -0.00124 2.02564 A1 2.05957 -0.00013 -0.00390 0.00101 -0.00289 2.05668 A2 2.05957 -0.00013 -0.00390 0.00101 -0.00289 2.05668 A3 2.16404 0.00027 0.00780 -0.00203 0.00577 2.16982 A4 2.12091 -0.00051 0.00297 -0.00480 -0.00183 2.11908 A5 2.10033 0.00181 0.00066 0.01230 0.01296 2.11329 A6 2.06195 -0.00130 -0.00363 -0.00750 -0.01113 2.05082 A7 2.10033 0.00181 0.00066 0.01230 0.01296 2.11329 A8 2.12091 -0.00051 0.00297 -0.00480 -0.00183 2.11908 A9 2.06195 -0.00130 -0.00363 -0.00750 -0.01113 2.05082 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.026583 0.001800 NO RMS Displacement 0.009218 0.001200 NO Predicted change in Energy=-8.791618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.797434 0.046469 0.027928 2 1 0 -4.871620 0.047400 0.090430 3 6 0 -3.148219 1.272897 0.010283 4 1 0 -3.693632 2.194498 0.057129 5 1 0 -2.077287 1.332744 -0.051033 6 6 0 -3.152675 -1.181081 -0.029717 7 1 0 -2.081963 -1.242785 -0.093014 8 1 0 -3.701433 -2.101733 -0.012898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.387774 2.116217 0.000000 4 H 2.150734 2.449243 1.071923 0.000000 5 H 2.149335 3.079028 1.074354 1.834909 0.000000 6 C 1.387774 2.116217 2.454308 3.419753 2.734269 7 H 2.149335 3.079028 2.734269 3.799333 2.575875 8 H 2.150734 2.449243 3.419753 4.296809 3.799333 6 7 8 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.071923 1.834909 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 0.449676 2 1 0 0.000000 0.000000 1.525679 3 6 0 0.000000 1.227154 -0.198406 4 1 0 0.000000 2.148404 0.349605 5 1 0 0.000000 1.287938 -1.271039 6 6 0 0.000000 -1.227154 -0.198406 7 1 0 0.000000 -1.287938 -1.271039 8 1 0 0.000000 -2.148404 0.349605 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8283572 10.3585010 8.7124861 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A symmetry. There are 17 symmetry adapted cartesian basis functions of B symmetry. There are 20 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0488982075 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= 1.06D-02 NBF= 20 17 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 20 17 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\chair_boat_transition\allyl_frag_HF_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9778 S= 0.6081 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1083948. 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) = -115.823038394 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9739 S= 0.6063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9739, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001018376 0.000000883 0.000059255 2 1 0.000277835 -0.000000241 -0.000016166 3 6 0.000708763 0.000273688 -0.000036742 4 1 -0.000048759 0.000249324 0.000006927 5 1 -0.000288600 0.000101658 0.000018457 6 6 0.000707768 -0.000274916 -0.000045680 7 1 -0.000288968 -0.000101157 0.000015150 8 1 -0.000049664 -0.000249239 -0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018376 RMS 0.000328656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725935 RMS 0.000247291 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.20D-05 DEPred=-8.79D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.4017D-01 9.0464D-02 Trust test= 9.33D-01 RLast= 3.02D-02 DXMaxT set to 3.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12781 0.16000 0.16000 0.16000 0.16662 Eigenvalues --- 0.23430 0.37037 0.37230 0.37230 0.37251 Eigenvalues --- 0.38071 0.45389 0.48561 RFO step: Lambda=-2.38946957D-06 EMin= 2.07023642D-02 Quartic linear search produced a step of -0.07085. Iteration 1 RMS(Cart)= 0.00091902 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00028 -0.00037 -0.00031 -0.00068 2.03267 R2 2.62251 0.00073 0.00074 0.00072 0.00146 2.62398 R3 2.62251 0.00073 0.00074 0.00072 0.00146 2.62398 R4 2.02564 0.00024 0.00009 0.00048 0.00057 2.02621 R5 2.03024 -0.00028 -0.00023 -0.00047 -0.00070 2.02953 R6 2.03024 -0.00028 -0.00023 -0.00047 -0.00070 2.02953 R7 2.02564 0.00024 0.00009 0.00048 0.00057 2.02621 A1 2.05668 0.00001 0.00020 -0.00007 0.00014 2.05682 A2 2.05668 0.00001 0.00020 -0.00007 0.00014 2.05682 A3 2.16982 -0.00002 -0.00041 0.00013 -0.00028 2.16954 A4 2.11908 0.00004 0.00013 -0.00003 0.00010 2.11917 A5 2.11329 0.00010 -0.00092 0.00159 0.00067 2.11396 A6 2.05082 -0.00014 0.00079 -0.00156 -0.00077 2.05005 A7 2.11329 0.00010 -0.00092 0.00159 0.00067 2.11396 A8 2.11908 0.00004 0.00013 -0.00003 0.00010 2.11917 A9 2.05082 -0.00014 0.00079 -0.00156 -0.00077 2.05005 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.002165 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-1.674318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.797793 0.046469 0.027949 2 1 0 -4.871620 0.047400 0.090430 3 6 0 -3.148045 1.273491 0.010282 4 1 0 -3.693395 2.195482 0.057132 5 1 0 -2.077514 1.333889 -0.051001 6 6 0 -3.152503 -1.181676 -0.029737 7 1 0 -2.082195 -1.243930 -0.093019 8 1 0 -3.701199 -2.102718 -0.012928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116703 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079299 1.073983 1.834422 0.000000 6 C 1.388549 2.116703 2.455497 3.421301 2.735712 7 H 2.150126 3.079299 2.735712 3.801061 2.578166 8 H 2.151745 2.450220 3.421301 4.298777 3.801061 6 7 8 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02 [C2(C1H1),X(C2H4)] New FWG=C02V [C2(C1H1),SGV(C2H4)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.450033 2 1 0 0.000000 0.000000 1.525676 3 6 0 0.000000 1.227749 -0.198582 4 1 0 0.000000 2.149389 0.349366 5 1 0 0.000000 1.289083 -1.270812 6 6 0 0.000000 -1.227749 -0.198582 7 1 0 0.000000 -1.289083 -1.270812 8 1 0 0.000000 -2.149389 0.349366 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8044248 10.3480014 8.7044535 Standard basis: 3-21G (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0255329304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.51D-02 NBF= 18 2 4 13 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 4 13 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\chair_boat_transition\allyl_frag_HF_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9741 S= 0.6064 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1083932. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.823040097 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080378 0.000000070 0.000004677 2 1 0.000047722 -0.000000041 -0.000002777 3 6 0.000048125 -0.000059023 -0.000003768 4 1 -0.000013083 0.000019453 0.000001080 5 1 -0.000018773 0.000007039 0.000001208 6 6 0.000048340 0.000058939 -0.000001845 7 1 -0.000018799 -0.000007007 0.000000979 8 1 -0.000013154 -0.000019431 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080378 RMS 0.000030485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047802 RMS 0.000017880 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-06 DEPred=-1.67D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-03 DXNew= 5.4017D-01 8.8022D-03 Trust test= 1.02D+00 RLast= 2.93D-03 DXMaxT set to 3.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12808 0.16000 0.16000 0.16000 0.16641 Eigenvalues --- 0.22800 0.36727 0.37095 0.37230 0.37230 Eigenvalues --- 0.37308 0.45389 0.51088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.38344675D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01860 -0.01860 Iteration 1 RMS(Cart)= 0.00007008 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00005 -0.00001 -0.00013 -0.00014 2.03253 R2 2.62398 -0.00002 0.00003 -0.00006 -0.00003 2.62395 R3 2.62398 -0.00002 0.00003 -0.00006 -0.00003 2.62395 R4 2.02621 0.00002 0.00001 0.00006 0.00007 2.02628 R5 2.02953 -0.00002 -0.00001 -0.00004 -0.00006 2.02948 R6 2.02953 -0.00002 -0.00001 -0.00004 -0.00006 2.02948 R7 2.02621 0.00002 0.00001 0.00006 0.00007 2.02628 A1 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A2 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A3 2.16954 -0.00004 -0.00001 -0.00016 -0.00016 2.16937 A4 2.11917 -0.00001 0.00000 -0.00004 -0.00003 2.11914 A5 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A6 2.05005 0.00000 -0.00001 -0.00002 -0.00004 2.05001 A7 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A8 2.11917 -0.00001 0.00000 -0.00004 -0.00003 2.11914 A9 2.05005 0.00000 -0.00001 -0.00002 -0.00004 2.05001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.277264D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0722 -DE/DX = 0.0 ! ! R5 R(3,5) 1.074 -DE/DX = 0.0 ! ! R6 R(6,7) 1.074 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0722 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8473 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8473 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.3054 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4197 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1212 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4591 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.1212 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.4197 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4591 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.797793 0.046469 0.027949 2 1 0 -4.871620 0.047400 0.090430 3 6 0 -3.148045 1.273491 0.010282 4 1 0 -3.693395 2.195482 0.057132 5 1 0 -2.077514 1.333889 -0.051001 6 6 0 -3.152503 -1.181676 -0.029737 7 1 0 -2.082195 -1.243930 -0.093019 8 1 0 -3.701199 -2.102718 -0.012928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116703 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079299 1.073983 1.834422 0.000000 6 C 1.388549 2.116703 2.455497 3.421301 2.735712 7 H 2.150126 3.079299 2.735712 3.801061 2.578166 8 H 2.151745 2.450220 3.421301 4.298777 3.801061 6 7 8 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.450033 2 1 0 0.000000 0.000000 1.525676 3 6 0 0.000000 1.227749 -0.198582 4 1 0 0.000000 2.149389 0.349366 5 1 0 0.000000 1.289083 -1.270812 6 6 0 0.000000 -1.227749 -0.198582 7 1 0 0.000000 -1.289083 -1.270812 8 1 0 0.000000 -2.149389 0.349366 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8044248 10.3480014 8.7044535 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state is 2-A2. Alpha occ. eigenvalues -- -11.17296 -11.17270 -11.16515 -1.07193 -0.94489 Alpha occ. eigenvalues -- -0.75872 -0.65683 -0.60320 -0.54003 -0.50758 Alpha occ. eigenvalues -- -0.46075 -0.33666 Alpha virt. eigenvalues -- 0.23153 0.28172 0.30866 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39117 0.53009 0.58432 0.87934 0.90296 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02665 1.08344 1.12330 Alpha virt. eigenvalues -- 1.12845 1.30906 1.34491 1.38279 1.41030 Alpha virt. eigenvalues -- 1.56115 1.60759 1.73850 1.82609 2.07174 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05743 -0.86918 Beta occ. eigenvalues -- -0.74871 -0.64758 -0.59269 -0.52857 -0.50410 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27091 0.28821 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39227 0.53164 0.59059 0.88560 Beta virt. eigenvalues -- 0.90775 1.00469 1.03560 1.09279 1.10781 Beta virt. eigenvalues -- 1.11226 1.13331 1.31475 1.35480 1.38384 Beta virt. eigenvalues -- 1.41728 1.56673 1.61115 1.74687 1.86432 Beta virt. eigenvalues -- 2.06959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309722 0.398676 0.386976 -0.045913 -0.051653 0.386976 2 H 0.398676 0.444078 -0.036118 -0.001180 0.001809 -0.036118 3 C 0.386976 -0.036118 5.343561 0.389382 0.392795 -0.089375 4 H -0.045913 -0.001180 0.389382 0.463655 -0.020250 0.002232 5 H -0.051653 0.001809 0.392795 -0.020250 0.465852 0.001490 6 C 0.386976 -0.036118 -0.089375 0.002232 0.001490 5.343561 7 H -0.051653 0.001809 0.001490 0.000019 0.001594 0.392795 8 H -0.045913 -0.001180 0.002232 -0.000043 0.000019 0.389382 7 8 1 C -0.051653 -0.045913 2 H 0.001809 -0.001180 3 C 0.001490 0.002232 4 H 0.000019 -0.000043 5 H 0.001594 0.000019 6 C 0.392795 0.389382 7 H 0.465852 -0.020250 8 H -0.020250 0.463655 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881547 0.015427 -0.008407 0.002571 0.002704 -0.008407 2 H 0.015427 0.050424 -0.004160 0.000210 -0.000001 -0.004160 3 C -0.008407 -0.004160 1.159779 -0.018094 -0.018445 -0.030199 4 H 0.002571 0.000210 -0.018094 -0.074770 0.002513 -0.000020 5 H 0.002704 -0.000001 -0.018445 0.002513 -0.072383 0.000024 6 C -0.008407 -0.004160 -0.030199 -0.000020 0.000024 1.159779 7 H 0.002704 -0.000001 0.000024 -0.000010 -0.000069 -0.018445 8 H 0.002571 0.000210 -0.000020 0.000005 -0.000010 -0.018094 7 8 1 C 0.002704 0.002571 2 H -0.000001 0.000210 3 C 0.000024 -0.000020 4 H -0.000010 0.000005 5 H -0.000069 -0.000010 6 C -0.018445 -0.018094 7 H -0.072383 0.002513 8 H 0.002513 -0.074770 Mulliken charges and spin densities: 1 2 1 C -0.287220 -0.872384 2 H 0.228223 0.057950 3 C -0.390943 1.080479 4 H 0.212099 -0.087595 5 H 0.208343 -0.085667 6 C -0.390943 1.080479 7 H 0.208343 -0.085667 8 H 0.212099 -0.087595 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058997 -0.814434 3 C 0.029498 0.907217 6 C 0.029498 0.907217 Electronic spatial extent (au): = 179.1789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0292 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3677 YY= -17.7675 ZZ= -17.6640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1013 YY= 1.4989 ZZ= 1.6024 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4371 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0199 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9632 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3134 YYYY= -155.9657 ZZZZ= -45.4747 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.6078 XXZZ= -13.2323 YYZZ= -34.6782 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502553293043D+01 E-N=-3.990509378895D+02 KE= 1.155873329334D+02 Symmetry A1 KE= 7.311575799123D+01 Symmetry A2 KE= 1.174889413058D+00 Symmetry B1 KE= 1.977272310019D+00 Symmetry B2 KE= 3.931941321905D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16278 -182.99896 -65.29858 -61.04188 2 H(1) 0.01482 66.26193 23.64390 22.10260 3 C(13) 0.18468 207.61653 74.08274 69.25342 4 H(1) -0.02193 -98.03788 -34.98235 -32.70192 5 H(1) -0.02146 -95.93989 -34.23374 -32.00210 6 C(13) 0.18468 207.61653 74.08274 69.25342 7 H(1) -0.02146 -95.93989 -34.23374 -32.00210 8 H(1) -0.02193 -98.03788 -34.98235 -32.70192 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.478639 0.260087 0.218552 2 Atom -0.004173 0.042089 -0.037915 3 Atom 0.733098 -0.367596 -0.365502 4 Atom -0.009545 0.032166 -0.022620 5 Atom -0.011591 -0.055477 0.067068 6 Atom 0.733098 -0.367596 -0.365502 7 Atom -0.011591 -0.055477 0.067068 8 Atom -0.009545 0.032166 -0.022620 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.014897 4 Atom 0.000000 0.000000 0.063096 5 Atom 0.000000 0.000000 -0.003675 6 Atom 0.000000 0.000000 -0.014897 7 Atom 0.000000 0.000000 0.003675 8 Atom 0.000000 0.000000 -0.063096 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4786 -64.229 -22.918 -21.424 1.0000 0.0000 0.0000 1 C(13) Bbb 0.2186 29.328 10.465 9.783 0.0000 0.0000 1.0000 Bcc 0.2601 34.901 12.454 11.642 0.0000 1.0000 0.0000 Baa -0.0379 -20.230 -7.219 -6.748 0.0000 0.0000 1.0000 2 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 1.0000 0.0000 0.0000 Bcc 0.0421 22.457 8.013 7.491 0.0000 1.0000 0.0000 Baa -0.3815 -51.191 -18.266 -17.076 0.0000 0.7315 -0.6819 3 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.0000 0.6819 0.7315 Bcc 0.7331 98.375 35.103 32.814 1.0000 0.0000 0.0000 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 -0.5485 0.8361 4 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.247 14.004 13.092 0.0000 0.8361 0.5485 Baa -0.0556 -29.659 -10.583 -9.893 0.0000 0.9996 0.0299 5 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.843 12.790 11.956 0.0000 -0.0299 0.9996 Baa -0.3815 -51.191 -18.266 -17.076 0.0000 0.7315 0.6819 6 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.0000 -0.6819 0.7315 Bcc 0.7331 98.375 35.103 32.814 1.0000 0.0000 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.0000 0.9996 -0.0299 7 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.843 12.790 11.956 0.0000 0.0299 0.9996 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 0.5485 0.8361 8 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.247 14.004 13.092 0.0000 0.8361 -0.5485 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|UHF|3-21G|C3H5(2)|AL1913|12-Oct-20 15|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,2|C,-3.7977929331,0.0464691658,0.0279491097|H,-4.8716 20191,0.047400405,0.0904304402|C,-3.1480451777,1.2734911429,0.01028215 43|H,-3.69339483,2.1954816181,0.0571315431|H,-2.0775142417,1.333889096 4,-0.0510012942|C,-3.1525028494,-1.1816758877,-0.0297365453|H,-2.08219 46048,-1.2439304093,-0.093019203|H,-3.7011987639,-2.1027175901,-0.0129 281884||Version=EM64W-G09RevD.01|State=2-A2|HF=-115.8230401|S2=0.97466 |S2-1=0.|S2A=0.758974|RMSD=1.343e-009|RMSF=3.048e-005|Dipole=-0.011455 ,0.0000099,0.0006665|Quadrupole=1.1795449,1.1135003,-2.2930452,0.00318 56,-0.2026925,0.0559089|PG=C02V [C2(C1H1),SGV(C2H4)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:11:28 2015.