Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\Allyl\ams_allyl_hf321g. 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; ------------------ Allyl Optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.82707 -0.15038 0. C 0.49885 -0.15038 0. H -1.42065 0.77366 0. H -1.42068 -1.07439 -0.00002 H 1.09243 -1.07441 -0.00002 C 1.33123 1.14529 0.00004 H 2.40002 1.09455 0.00004 H 0.84077 2.09626 0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 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) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(2,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 0.0004 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -179.9996 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 -0.827068 -0.150376 0.000000 2 6 0 0.498848 -0.150376 0.000000 3 1 0 -1.420653 0.773662 0.000000 4 1 0 -1.420684 -1.074390 -0.000022 5 1 0 1.092433 -1.074414 -0.000019 6 6 0 1.331225 1.145290 0.000036 7 1 0 2.400021 1.094550 0.000035 8 1 0 0.840768 2.096264 0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.517335 1.540000 2.776858 3.535531 2.232511 7 H 3.458894 2.272510 3.834126 4.393414 2.532626 8 H 2.798047 2.272510 2.619790 3.894510 3.180650 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 C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217908 -0.222776 0.000012 2 6 0 -0.089319 0.473169 0.000012 3 1 0 -1.238146 -1.320857 0.000012 4 1 0 -2.208176 0.252146 0.000034 5 1 0 -0.069082 1.571249 0.000031 6 6 0 1.299248 -0.192774 -0.000024 7 1 0 2.182351 0.411403 -0.000023 8 1 0 1.380929 -1.259652 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 51.5421739 9.8441426 8.2654986 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 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 63.6189874909 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 1.10D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 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 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=1328969. 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) = -115.808669650 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0040 = 0.0000 = 0.0000 = 0.5000 = 0.9662 S= 0.6028 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9662, after 0.7603 ********************************************************************** 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 -- -11.18500 -11.17695 -11.17410 -1.06050 -0.93709 Alpha occ. eigenvalues -- -0.75299 -0.64644 -0.59356 -0.55051 -0.48807 Alpha occ. eigenvalues -- -0.45197 -0.34225 Alpha virt. eigenvalues -- 0.22479 0.27831 0.30188 0.32195 0.36374 Alpha virt. eigenvalues -- 0.38063 0.50075 0.58368 0.85227 0.93607 Alpha virt. eigenvalues -- 0.94234 0.97282 1.00131 1.10884 1.11884 Alpha virt. eigenvalues -- 1.13414 1.29479 1.33779 1.36805 1.40038 Alpha virt. eigenvalues -- 1.53723 1.60024 1.71833 1.80923 2.06616 Beta occ. eigenvalues -- -11.19218 -11.16161 -11.15804 -1.04871 -0.85530 Beta occ. eigenvalues -- -0.74570 -0.63842 -0.58449 -0.54106 -0.48106 Beta occ. eigenvalues -- -0.40462 Beta virt. eigenvalues -- 0.13398 0.26011 0.28471 0.31185 0.34153 Beta virt. eigenvalues -- 0.36952 0.38862 0.50301 0.58748 0.85765 Beta virt. eigenvalues -- 0.93736 0.98786 1.00005 1.10417 1.11206 Beta virt. eigenvalues -- 1.11457 1.13890 1.29847 1.34414 1.37517 Beta virt. eigenvalues -- 1.40594 1.54291 1.60153 1.72652 1.85048 Beta virt. eigenvalues -- 2.06321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298630 0.425221 0.395124 0.389683 -0.036632 -0.081931 2 C 0.425221 5.272707 -0.051222 -0.047219 0.394059 0.360188 3 H 0.395124 -0.051222 0.468266 -0.021804 0.001805 -0.001157 4 H 0.389683 -0.047219 -0.021804 0.470239 -0.001770 0.002119 5 H -0.036632 0.394059 0.001805 -0.001770 0.446719 -0.031368 6 C -0.081931 0.360188 -0.001157 0.002119 -0.031368 5.384202 7 H 0.001741 -0.037429 0.000060 -0.000035 0.000224 0.378505 8 H 0.003142 -0.041883 0.001439 -0.000020 0.001205 0.381638 7 8 1 C 0.001741 0.003142 2 C -0.037429 -0.041883 3 H 0.000060 0.001439 4 H -0.000035 -0.000020 5 H 0.000224 0.001205 6 C 0.378505 0.381638 7 H 0.467285 -0.020842 8 H -0.020842 0.466269 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.947889 0.001971 -0.015323 -0.015028 -0.003298 -0.025147 2 C 0.001971 -0.870525 0.002944 0.003181 0.015403 -0.012979 3 H -0.015323 0.002944 -0.062460 0.002484 -0.000013 -0.000250 4 H -0.015028 0.003181 0.002484 -0.065692 0.000202 0.000041 5 H -0.003298 0.015403 -0.000013 0.000202 0.050210 -0.004555 6 C -0.025147 -0.012979 -0.000250 0.000041 -0.004555 1.341955 7 H -0.000019 0.002652 -0.000011 0.000004 0.000207 -0.022488 8 H 0.000290 0.002601 -0.000059 -0.000006 0.000010 -0.022765 7 8 1 C -0.000019 0.000290 2 C 0.002652 0.002601 3 H -0.000011 -0.000059 4 H 0.000004 -0.000006 5 H 0.000207 0.000010 6 C -0.022488 -0.022765 7 H -0.084798 0.003041 8 H 0.003041 -0.082761 Mulliken charges and spin densities: 1 2 1 C -0.394977 0.891336 2 C -0.274421 -0.854751 3 H 0.207488 -0.072687 4 H 0.208807 -0.074814 5 H 0.225758 0.058167 6 C -0.392196 1.253812 7 H 0.210491 -0.101414 8 H 0.209052 -0.099649 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.021317 0.743835 2 C -0.048663 -0.796585 6 C 0.027346 1.052750 Electronic spatial extent (au): = 186.0937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0327 Y= 0.0205 Z= 0.0000 Tot= 0.0386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7387 YY= -17.5988 ZZ= -22.5653 XY= 0.1290 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5622 YY= 1.7021 ZZ= -3.2643 XY= 0.1290 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4357 YYY= -0.4051 ZZZ= 0.0000 XYY= 0.2138 XXY= 0.7815 XXZ= 0.0000 XZZ= -0.0225 YZZ= -0.0093 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.9316 YYYY= -46.7633 ZZZZ= -23.5713 XXXY= 0.8589 XXXZ= 0.0008 YYYX= 0.0909 YYYZ= -0.0001 ZZZX= 0.0014 ZZZY= -0.0003 XXYY= -36.3639 XXZZ= -37.3066 YYZZ= -13.7047 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 0.0968 N-N= 6.361898749095D+01 E-N=-3.960329638181D+02 KE= 1.153482820331D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.15092 169.66396 60.54032 56.59380 2 C(13) -0.16904 -190.03074 -67.80769 -63.38743 3 H(1) -0.01835 -82.03118 -29.27076 -27.36266 4 H(1) -0.01894 -84.64677 -30.20407 -28.23512 5 H(1) 0.01477 66.03126 23.56159 22.02566 6 C(13) 0.23013 258.71247 92.31504 86.29719 7 H(1) -0.02524 -112.79752 -40.24896 -37.62520 8 H(1) -0.02489 -111.27510 -39.70572 -37.11738 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.295804 -0.295457 0.591262 2 Atom 0.235430 0.217738 -0.453169 3 Atom -0.040047 0.051185 -0.011138 4 Atom 0.033764 -0.024966 -0.008798 5 Atom 0.039866 -0.038435 -0.001430 6 Atom -0.417108 -0.430832 0.847939 7 Atom 0.031040 -0.018134 -0.012906 8 Atom -0.068382 0.082707 -0.014325 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.023288 0.000010 -0.000006 2 Atom 0.025116 -0.000010 0.000013 3 Atom -0.000719 0.000000 0.000000 4 Atom -0.046186 -0.000001 0.000001 5 Atom -0.006114 -0.000001 0.000000 6 Atom 0.000093 0.000021 -0.000031 7 Atom 0.077531 0.000001 -0.000001 8 Atom -0.008270 0.000001 0.000002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3189 -42.796 -15.271 -14.275 0.7097 0.7045 0.0000 1 C(13) Bbb -0.2723 -36.546 -13.040 -12.190 -0.7045 0.7097 0.0000 Bcc 0.5913 79.342 28.311 26.466 0.0000 0.0000 1.0000 Baa -0.4532 -60.811 -21.699 -20.284 0.0000 0.0000 1.0000 2 C(13) Bbb 0.2000 26.832 9.574 8.950 -0.5778 0.8162 0.0000 Bcc 0.2532 33.979 12.124 11.334 0.8162 0.5778 0.0000 Baa -0.0401 -21.370 -7.625 -7.128 1.0000 0.0079 0.0000 3 H(1) Bbb -0.0111 -5.943 -2.120 -1.982 0.0000 0.0000 1.0000 Bcc 0.0512 27.313 9.746 9.111 -0.0079 1.0000 0.0000 Baa -0.0503 -26.855 -9.582 -8.958 0.4814 0.8765 0.0000 4 H(1) Bbb -0.0088 -4.694 -1.675 -1.566 0.0000 0.0000 1.0000 Bcc 0.0591 31.549 11.257 10.524 0.8765 -0.4814 0.0000 Baa -0.0389 -20.760 -7.408 -6.925 0.0774 0.9970 0.0000 5 H(1) Bbb -0.0014 -0.763 -0.272 -0.255 0.0000 0.0000 1.0000 Bcc 0.0403 21.524 7.680 7.180 0.9970 -0.0774 0.0000 Baa -0.4308 -57.814 -20.629 -19.285 -0.0068 1.0000 0.0000 6 C(13) Bbb -0.4171 -55.972 -19.972 -18.670 1.0000 0.0068 0.0000 Bcc 0.8479 113.785 40.601 37.955 0.0000 0.0000 1.0000 Baa -0.0749 -39.954 -14.257 -13.327 -0.5906 0.8069 0.0000 7 H(1) Bbb -0.0129 -6.886 -2.457 -2.297 0.0000 0.0000 1.0000 Bcc 0.0878 46.840 16.714 15.624 0.8069 0.5906 0.0000 Baa -0.0688 -36.726 -13.105 -12.251 0.9985 0.0545 0.0000 8 H(1) Bbb -0.0143 -7.643 -2.727 -2.549 0.0000 0.0000 1.0000 Bcc 0.0832 44.369 15.832 14.800 -0.0545 0.9985 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.056033225 -0.003986958 -0.000001981 2 6 0.080680212 0.045844671 0.000002087 3 1 0.011491753 -0.012526593 0.000000909 4 1 0.011211827 0.013061983 0.000000471 5 1 -0.012418152 0.012682277 0.000000427 6 6 -0.034591235 -0.056492571 -0.000001908 7 1 0.000913647 -0.000009218 0.000000024 8 1 -0.001254827 0.001426409 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.080680212 RMS 0.026660992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065218310 RMS 0.016202725 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 --- 0.00237 0.00237 0.01763 0.03069 0.03069 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.33875 0.33875 0.33875 Eigenvalues --- 0.37230 0.37230 0.60481 RFO step: Lambda=-1.85558701D-02 EMin= 2.36824166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05133738 RMS(Int)= 0.00302089 Iteration 2 RMS(Cart)= 0.00402061 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.03333 0.00000 0.05347 0.05347 2.55909 R2 2.07542 -0.01675 0.00000 -0.04688 -0.04688 2.02854 R3 2.07542 -0.01705 0.00000 -0.04772 -0.04772 2.02770 R4 2.07542 -0.01738 0.00000 -0.04865 -0.04865 2.02677 R5 2.91018 -0.06522 0.00000 -0.21471 -0.21471 2.69546 R6 2.02201 0.00091 0.00000 0.00234 0.00234 2.02434 R7 2.02201 0.00184 0.00000 0.00472 0.00472 2.02672 A1 2.14180 -0.00237 0.00000 -0.01327 -0.01327 2.12853 A2 2.14183 -0.00128 0.00000 -0.00716 -0.00716 2.13468 A3 1.99956 0.00365 0.00000 0.02042 0.02042 2.01998 A4 2.14180 -0.00501 0.00000 -0.02623 -0.02623 2.11556 A5 2.14183 0.00255 0.00000 0.01070 0.01070 2.15253 A6 1.99956 0.00245 0.00000 0.01554 0.01554 2.01509 A7 2.09440 0.00036 0.00000 0.00200 0.00200 2.09639 A8 2.09440 -0.00064 0.00000 -0.00361 -0.00361 2.09078 A9 2.09440 0.00029 0.00000 0.00161 0.00161 2.09601 D1 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00001 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 0.065218 0.000450 NO RMS Force 0.016203 0.000300 NO Maximum Displacement 0.106232 0.001800 NO RMS Displacement 0.055165 0.001200 NO Predicted change in Energy=-9.811769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821693 -0.128827 -0.000003 2 6 0 0.532373 -0.109113 0.000002 3 1 0 -1.403037 0.773588 0.000008 4 1 0 -1.381921 -1.043977 -0.000024 5 1 0 1.101468 -1.018198 -0.000016 6 6 0 1.298700 1.093924 0.000035 7 1 0 2.369010 1.049396 0.000037 8 1 0 0.799992 2.043417 0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354210 0.000000 3 H 1.073459 2.127198 0.000000 4 H 1.073012 2.130374 1.817688 0.000000 5 H 2.118851 1.072523 3.079455 2.483523 0.000000 6 C 2.447690 1.426378 2.720661 3.428754 2.121311 7 H 3.401293 2.171492 3.782117 4.295544 2.425203 8 H 2.710812 2.169102 2.542794 3.780575 3.076422 6 7 8 6 C 0.000000 7 H 1.071236 0.000000 8 H 1.072495 1.857390 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211100 -0.200502 0.000015 2 6 0 -0.027820 0.458081 0.000010 3 1 0 -1.264600 -1.272627 0.000003 4 1 0 -2.153250 0.313024 0.000036 5 1 0 0.011736 1.529874 0.000028 6 6 0 1.236589 -0.202090 -0.000024 7 1 0 2.141908 0.370575 -0.000025 8 1 0 1.278194 -1.273777 -0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 54.0456034 10.4168549 8.7335361 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 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 65.0721001516 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\Allyl\ams_allyl_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.000000 0.000000 0.013510 Ang= 1.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9595 S= 0.5998 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 canonical form, NReq=1328969. 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) = -115.821167656 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.9694 S= 0.6043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9694, after 0.7588 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.024699440 -0.005432949 -0.000000602 2 6 0.035122107 0.023782355 0.000001040 3 1 0.001455336 0.001661113 0.000000303 4 1 0.001312714 -0.000961622 -0.000000040 5 1 -0.003539385 -0.004395270 -0.000000092 6 6 -0.012690982 -0.019880384 -0.000000779 7 1 0.000362568 0.003206918 0.000000127 8 1 0.002677083 0.002019840 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.035122107 RMS 0.011284329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021997973 RMS 0.006155583 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= -1.25D-02 DEPred=-9.81D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.1961D-01 Trust test= 1.27D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01730 0.03069 0.03069 Eigenvalues --- 0.14315 0.16000 0.16000 0.16000 0.16063 Eigenvalues --- 0.21382 0.24405 0.33864 0.33875 0.36561 Eigenvalues --- 0.37226 0.37230 0.57445 RFO step: Lambda=-1.71275477D-03 EMin= 2.36824166D-03 Quartic linear search produced a step of 0.27756. Iteration 1 RMS(Cart)= 0.01678075 RMS(Int)= 0.00031328 Iteration 2 RMS(Cart)= 0.00034347 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55909 0.02200 0.01484 0.03416 0.04901 2.60809 R2 2.02854 0.00061 -0.01301 0.01475 0.00174 2.03028 R3 2.02770 0.00013 -0.01324 0.01320 -0.00005 2.02765 R4 2.02677 0.00185 -0.01350 0.01987 0.00636 2.03314 R5 2.69546 -0.01754 -0.05960 -0.01744 -0.07703 2.61843 R6 2.02434 0.00023 0.00065 0.00018 0.00083 2.02517 R7 2.02672 0.00054 0.00131 0.00064 0.00195 2.02867 A1 2.12853 -0.00178 -0.00368 -0.00919 -0.01287 2.11566 A2 2.13468 -0.00076 -0.00199 -0.00337 -0.00536 2.12932 A3 2.01998 0.00253 0.00567 0.01256 0.01823 2.03821 A4 2.11556 -0.00703 -0.00728 -0.04275 -0.05003 2.06553 A5 2.15253 0.00325 0.00297 0.01536 0.01833 2.17086 A6 2.01509 0.00378 0.00431 0.02739 0.03171 2.04680 A7 2.09639 0.00211 0.00055 0.01592 0.01648 2.11287 A8 2.09078 0.00230 -0.00100 0.01947 0.01846 2.10925 A9 2.09601 -0.00441 0.00045 -0.03539 -0.03494 2.06106 D1 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14158 D2 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D6 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D7 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D8 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 Item Value Threshold Converged? Maximum Force 0.021998 0.000450 NO RMS Force 0.006156 0.000300 NO Maximum Displacement 0.043555 0.001800 NO RMS Displacement 0.016859 0.001200 NO Predicted change in Energy=-1.915512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831199 -0.128496 -0.000002 2 6 0 0.548291 -0.086065 0.000002 3 1 0 -1.416033 0.772757 0.000003 4 1 0 -1.371565 -1.055482 -0.000022 5 1 0 1.087990 -1.016799 -0.000014 6 6 0 1.295212 1.080997 0.000029 7 1 0 2.366489 1.051813 0.000035 8 1 0 0.815709 2.041483 0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380142 0.000000 3 H 1.074378 2.143862 0.000000 4 H 1.072986 2.150725 1.828780 0.000000 5 H 2.114797 1.075891 3.077765 2.459859 0.000000 6 C 2.446323 1.385614 2.728710 3.417052 2.108006 7 H 3.408567 2.144903 3.792801 4.291123 2.431812 8 H 2.724172 2.144288 2.567165 3.791486 3.070379 6 7 8 6 C 0.000000 7 H 1.071674 0.000000 8 H 1.073525 1.839665 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222246 -0.195385 0.000013 2 6 0 -0.001096 0.447720 0.000009 3 1 0 -1.286810 -1.267821 0.000007 4 1 0 -2.149355 0.344772 0.000033 5 1 0 0.009666 1.523557 0.000025 6 6 0 1.224073 -0.199494 -0.000019 7 1 0 2.141758 0.353986 -0.000025 8 1 0 1.280352 -1.271543 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 55.0907910 10.4187025 8.7617005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 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 65.2031695305 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 1.09D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\Allyl\ams_allyl_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000001 0.003279 Ang= 0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9680 S= 0.6036 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 canonical form, NReq=1328997. 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) = -115.822939482 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.9688 S= 0.6040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9688, after 0.7586 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.008192774 -0.000477242 -0.000000647 2 6 0.005633516 -0.002899411 0.000000182 3 1 0.000524410 0.000280173 0.000000384 4 1 0.001178456 -0.000154640 0.000000079 5 1 -0.001113050 -0.000602719 -0.000000182 6 6 0.000708978 0.001924681 0.000000881 7 1 0.000376009 0.001157778 -0.000000161 8 1 0.000884456 0.000771381 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.008192774 RMS 0.002216669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006497653 RMS 0.001715440 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 1 2 3 DE= -1.77D-03 DEPred=-1.92D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6235D-01 Trust test= 9.25D-01 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01667 0.03069 0.03069 Eigenvalues --- 0.13662 0.16000 0.16000 0.16034 0.16067 Eigenvalues --- 0.21925 0.32745 0.33866 0.33915 0.37069 Eigenvalues --- 0.37229 0.37541 0.52289 RFO step: Lambda=-1.81776198D-04 EMin= 2.36824166D-03 Quartic linear search produced a step of 0.06220. Iteration 1 RMS(Cart)= 0.00797055 RMS(Int)= 0.00002581 Iteration 2 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60809 0.00650 0.00305 0.01105 0.01410 2.62219 R2 2.03028 -0.00005 0.00011 -0.00145 -0.00134 2.02894 R3 2.02765 -0.00046 0.00000 -0.00266 -0.00266 2.02499 R4 2.03314 -0.00004 0.00040 -0.00160 -0.00120 2.03193 R5 2.61843 0.00431 -0.00479 0.01246 0.00767 2.62610 R6 2.02517 0.00034 0.00005 0.00099 0.00104 2.02621 R7 2.02867 0.00030 0.00012 0.00088 0.00100 2.02967 A1 2.11566 -0.00006 -0.00080 -0.00026 -0.00106 2.11460 A2 2.12932 -0.00108 -0.00033 -0.00693 -0.00726 2.12206 A3 2.03821 0.00114 0.00113 0.00718 0.00832 2.04653 A4 2.06553 -0.00133 -0.00311 -0.00737 -0.01048 2.05505 A5 2.17086 0.00009 0.00114 0.00006 0.00120 2.17206 A6 2.04680 0.00124 0.00197 0.00730 0.00928 2.05607 A7 2.11287 0.00081 0.00103 0.00467 0.00570 2.11857 A8 2.10925 0.00075 0.00115 0.00408 0.00523 2.11448 A9 2.06106 -0.00156 -0.00217 -0.00875 -0.01093 2.05014 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00008 0.00008 -3.14152 D6 0.00002 0.00000 0.00000 -0.00020 -0.00020 -0.00018 D7 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D8 -3.14157 0.00000 0.00000 -0.00021 -0.00021 3.14141 Item Value Threshold Converged? Maximum Force 0.006498 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.017386 0.001800 NO RMS Displacement 0.007966 0.001200 NO Predicted change in Energy=-9.833159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837565 -0.130423 0.000002 2 6 0 0.549353 -0.086843 0.000019 3 1 0 -1.421659 0.770465 0.000049 4 1 0 -1.369869 -1.060440 -0.000059 5 1 0 1.079574 -1.022277 -0.000035 6 6 0 1.299094 1.083230 0.000097 7 1 0 2.371057 1.059555 0.000041 8 1 0 0.824909 2.046944 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387602 0.000000 3 H 1.073669 2.149386 0.000000 4 H 1.071578 2.152046 1.831637 0.000000 5 H 2.114432 1.075253 3.077350 2.449740 0.000000 6 C 2.457288 1.389670 2.738670 3.423256 2.116919 7 H 3.422177 2.152402 3.803717 4.299873 2.449888 8 H 2.739479 2.151506 2.583885 3.804325 3.079767 6 7 8 6 C 0.000000 7 H 1.072224 0.000000 8 H 1.074056 1.834532 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228207 -0.198081 0.000028 2 6 0 -0.000710 0.448983 0.000011 3 1 0 -1.291174 -1.269902 -0.000020 4 1 0 -2.150372 0.347712 0.000089 5 1 0 -0.001648 1.524236 0.000064 6 6 0 1.229081 -0.198161 -0.000067 7 1 0 2.149498 0.351837 -0.000011 8 1 0 1.292711 -1.270330 0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9420854 10.3326821 8.6970681 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 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 65.0183170108 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\Allyl\ams_allyl_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000006 -0.000603 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9704 S= 0.6047 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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) = -115.823035638 A.U. after 11 cycles NFock= 11 Conv=0.69D-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=0 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 -0.000511714 0.000873422 -0.000000425 2 6 0.000808340 0.000200134 0.000001377 3 1 -0.000003159 0.000359243 -0.000000003 4 1 0.000113698 -0.000658786 -0.000000003 5 1 0.000283320 -0.000180107 0.000002103 6 6 -0.000693572 -0.000481016 -0.000011913 7 1 0.000010177 -0.000018625 0.000003043 8 1 -0.000007090 -0.000094265 0.000005822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873422 RMS 0.000361068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872580 RMS 0.000311983 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.62D-05 DEPred=-9.83D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 8.4853D-01 8.3223D-02 Trust test= 9.78D-01 RLast= 2.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01652 0.03069 0.03069 Eigenvalues --- 0.12361 0.16000 0.16004 0.16028 0.16347 Eigenvalues --- 0.22324 0.33092 0.33873 0.34521 0.36875 Eigenvalues --- 0.37231 0.37410 0.52154 RFO step: Lambda=-9.62243742D-06 EMin= 2.36824167D-03 Quartic linear search produced a step of -0.00927. Iteration 1 RMS(Cart)= 0.00201881 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62219 0.00038 -0.00013 0.00203 0.00189 2.62408 R2 2.02894 0.00030 0.00001 0.00082 0.00083 2.02977 R3 2.02499 0.00052 0.00002 0.00134 0.00136 2.02635 R4 2.03193 0.00030 0.00001 0.00083 0.00084 2.03278 R5 2.62610 -0.00087 -0.00007 -0.00271 -0.00278 2.62332 R6 2.02621 0.00001 -0.00001 0.00012 0.00011 2.02632 R7 2.02967 -0.00008 -0.00001 -0.00013 -0.00014 2.02953 A1 2.11460 0.00003 0.00001 0.00005 0.00006 2.11466 A2 2.12206 -0.00044 0.00007 -0.00341 -0.00334 2.11871 A3 2.04653 0.00042 -0.00008 0.00336 0.00329 2.04981 A4 2.05505 0.00046 0.00010 0.00136 0.00146 2.05651 A5 2.17206 -0.00060 -0.00001 -0.00260 -0.00262 2.16945 A6 2.05607 0.00014 -0.00009 0.00124 0.00115 2.05723 A7 2.11857 0.00001 -0.00005 0.00058 0.00053 2.11910 A8 2.11448 -0.00005 -0.00005 0.00018 0.00013 2.11461 A9 2.05014 0.00004 0.00010 -0.00076 -0.00066 2.04947 D1 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D2 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D3 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D4 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D5 -3.14152 0.00000 0.00000 -0.00113 -0.00114 3.14053 D6 -0.00018 0.00000 0.00000 0.00211 0.00211 0.00193 D7 0.00007 0.00000 0.00000 -0.00109 -0.00109 -0.00102 D8 3.14141 0.00001 0.00000 0.00216 0.00216 -3.13962 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.005077 0.001800 NO RMS Displacement 0.002020 0.001200 NO Predicted change in Energy=-4.821580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837693 -0.128979 -0.000056 2 6 0 0.550293 -0.087527 -0.000207 3 1 0 -1.420676 0.773151 -0.000347 4 1 0 -1.368690 -1.060573 0.000355 5 1 0 1.080645 -1.023398 0.000119 6 6 0 1.298001 1.082101 -0.000706 7 1 0 2.370056 1.060127 0.000171 8 1 0 0.822957 2.045307 0.000765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388604 0.000000 3 H 1.074108 2.150694 0.000000 4 H 1.072299 2.151584 1.834461 0.000000 5 H 2.116602 1.075699 3.079642 2.449617 0.000000 6 C 2.455179 1.388199 2.736174 3.420861 2.116688 7 H 3.421056 2.151429 3.801579 4.298324 2.450236 8 H 2.735924 2.150192 2.579199 3.801290 3.079505 6 7 8 6 C 0.000000 7 H 1.072281 0.000000 8 H 1.073981 1.834147 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227648 -0.198602 -0.000150 2 6 0 0.000169 0.450002 0.000000 3 1 0 -1.289767 -1.270912 0.000141 4 1 0 -2.149082 0.349836 -0.000562 5 1 0 -0.000136 1.525701 -0.000326 6 6 0 1.227531 -0.198596 0.000499 7 1 0 2.149242 0.349339 -0.000377 8 1 0 1.289432 -1.270791 -0.000972 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8018428 10.3498368 8.7056879 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 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 65.0284342659 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\Allyl\ams_allyl_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000075 0.000225 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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) = -115.823039771 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9745 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9745, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000099091 -0.000007947 0.000002236 2 6 -0.000162431 -0.000199562 -0.000017380 3 1 0.000113042 -0.000072774 0.000000730 4 1 -0.000010861 0.000026275 -0.000001023 5 1 -0.000013110 0.000101044 -0.000019236 6 6 0.000222722 0.000213767 0.000138646 7 1 -0.000001189 -0.000014349 -0.000040554 8 1 -0.000049082 -0.000046452 -0.000063419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222722 RMS 0.000098107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221754 RMS 0.000067253 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.13D-06 DEPred=-4.82D-06 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-03 DXNew= 8.4853D-01 2.3090D-02 Trust test= 8.57D-01 RLast= 7.70D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00250 0.01652 0.03069 0.03069 Eigenvalues --- 0.12816 0.15266 0.16003 0.16014 0.16553 Eigenvalues --- 0.21521 0.33556 0.33748 0.34655 0.37209 Eigenvalues --- 0.37258 0.38759 0.52100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.20194233D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87494 0.12506 Iteration 1 RMS(Cart)= 0.00476570 RMS(Int)= 0.00007008 Iteration 2 RMS(Cart)= 0.00004840 RMS(Int)= 0.00005017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62408 0.00000 -0.00024 0.00083 0.00059 2.62467 R2 2.02977 -0.00012 -0.00010 0.00003 -0.00007 2.02970 R3 2.02635 -0.00002 -0.00017 0.00052 0.00035 2.02670 R4 2.03278 -0.00009 -0.00011 0.00011 0.00001 2.03278 R5 2.62332 0.00022 0.00035 -0.00046 -0.00011 2.62320 R6 2.02632 0.00000 -0.00001 0.00005 0.00003 2.02635 R7 2.02953 -0.00002 0.00002 -0.00010 -0.00009 2.02944 A1 2.11466 -0.00009 -0.00001 -0.00048 -0.00048 2.11418 A2 2.11871 0.00007 0.00042 -0.00107 -0.00065 2.11807 A3 2.04981 0.00002 -0.00041 0.00154 0.00113 2.05094 A4 2.05651 0.00003 -0.00018 0.00075 0.00057 2.05708 A5 2.16945 0.00002 0.00033 -0.00103 -0.00070 2.16874 A6 2.05723 -0.00005 -0.00014 0.00028 0.00014 2.05737 A7 2.11910 0.00002 -0.00007 0.00040 0.00019 2.11929 A8 2.11461 -0.00008 -0.00002 -0.00032 -0.00048 2.11413 A9 2.04947 0.00005 0.00008 0.00000 -0.00006 2.04941 D1 3.14158 0.00000 0.00000 0.00018 0.00019 -3.14142 D2 0.00002 0.00000 0.00000 -0.00022 -0.00022 -0.00020 D3 -0.00002 0.00000 0.00000 0.00018 0.00018 0.00016 D4 -3.14157 0.00000 0.00000 -0.00023 -0.00023 3.14139 D5 3.14053 0.00004 0.00014 0.01262 0.01276 -3.12990 D6 0.00193 -0.00005 -0.00026 -0.01916 -0.01943 -0.01749 D7 -0.00102 0.00003 0.00014 0.01222 0.01235 0.01133 D8 -3.13962 -0.00006 -0.00027 -0.01957 -0.01983 3.12373 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.015065 0.001800 NO RMS Displacement 0.004767 0.001200 NO Predicted change in Energy=-1.540844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837829 -0.128718 0.000363 2 6 0 0.550486 -0.087859 0.002205 3 1 0 -1.419968 0.773911 0.003035 4 1 0 -1.368716 -1.060580 -0.003779 5 1 0 1.080968 -1.023656 -0.000814 6 6 0 1.297841 1.081911 0.007266 7 1 0 2.369883 1.060505 -0.002199 8 1 0 0.822227 2.044696 -0.005984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388918 0.000000 3 H 1.074072 2.150659 0.000000 4 H 1.072486 2.151641 1.835219 0.000000 5 H 2.117239 1.075703 3.079925 2.449964 0.000000 6 C 2.454946 1.388138 2.735208 3.420661 2.116723 7 H 3.421064 2.151503 3.800675 4.298387 2.450517 8 H 2.734878 2.149814 2.577288 3.800392 3.079246 6 7 8 6 C 0.000000 7 H 1.072298 0.000000 8 H 1.073935 1.834090 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227617 -0.198776 0.000144 2 6 0 0.000279 0.450348 -0.000227 3 1 0 -1.288891 -1.271096 -0.002224 4 1 0 -2.149022 0.350071 0.002805 5 1 0 0.000257 1.526048 0.002402 6 6 0 1.227326 -0.198708 -0.003345 7 1 0 2.149363 0.348612 0.007204 8 1 0 1.288366 -1.270820 0.010379 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7623334 10.3522583 8.7064891 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 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 65.0270024482 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\Allyl\ams_allyl_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000061 0.000037 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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) = -115.823026403 A.U. after 11 cycles NFock= 11 Conv=0.46D-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=0 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 0.000195495 -0.000253975 -0.000002056 2 6 -0.000362048 -0.000126049 0.000174805 3 1 0.000037571 -0.000114231 -0.000006429 4 1 -0.000032671 0.000208720 0.000010908 5 1 -0.000064144 0.000093336 0.000158369 6 6 0.000275884 0.000201524 -0.001346270 7 1 -0.000008167 -0.000022330 0.000423051 8 1 -0.000041921 0.000013005 0.000587623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346270 RMS 0.000343592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548793 RMS 0.000208699 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 1 2 3 4 5 6 DE= 1.34D-05 DEPred=-1.54D-06 R=-8.68D+00 Trust test=-8.68D+00 RLast= 3.30D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00237 0.01609 0.02721 0.03069 0.03072 Eigenvalues --- 0.04022 0.14703 0.16003 0.16011 0.16658 Eigenvalues --- 0.21187 0.29644 0.33576 0.33916 0.37196 Eigenvalues --- 0.37310 0.39173 0.48741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.18659377D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.08886 0.79391 0.11722 Iteration 1 RMS(Cart)= 0.00425528 RMS(Int)= 0.00003971 Iteration 2 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62467 -0.00020 -0.00076 0.00000 -0.00076 2.62392 R2 2.02970 -0.00012 -0.00003 -0.00018 -0.00021 2.02949 R3 2.02670 -0.00017 -0.00048 0.00016 -0.00032 2.02638 R4 2.03278 -0.00011 -0.00011 -0.00011 -0.00022 2.03257 R5 2.62320 0.00028 0.00043 0.00037 0.00080 2.62400 R6 2.02635 -0.00001 -0.00004 0.00000 -0.00005 2.02630 R7 2.02944 0.00002 0.00009 -0.00007 0.00002 2.02946 A1 2.11418 -0.00005 0.00043 -0.00046 -0.00003 2.11415 A2 2.11807 0.00016 0.00098 0.00004 0.00103 2.11909 A3 2.05094 -0.00011 -0.00142 0.00042 -0.00100 2.04995 A4 2.05708 -0.00008 -0.00069 0.00051 -0.00018 2.05690 A5 2.16874 0.00015 0.00095 -0.00029 0.00066 2.16940 A6 2.05737 -0.00006 -0.00026 -0.00022 -0.00048 2.05688 A7 2.11929 0.00000 -0.00024 0.00012 -0.00011 2.11918 A8 2.11413 -0.00001 0.00042 -0.00047 -0.00004 2.11409 A9 2.04941 0.00004 0.00013 0.00036 0.00050 2.04991 D1 -3.14142 -0.00003 -0.00017 0.00000 -0.00017 3.14159 D2 -0.00020 0.00004 0.00020 0.00000 0.00020 0.00000 D3 0.00016 -0.00003 -0.00016 0.00000 -0.00016 0.00000 D4 3.14139 0.00005 0.00021 0.00000 0.00021 -3.14159 D5 -3.12990 -0.00040 -0.01149 -0.00107 -0.01256 3.14073 D6 -0.01749 0.00047 0.01745 -0.00057 0.01688 -0.00062 D7 0.01133 -0.00033 -0.01112 -0.00107 -0.01219 -0.00086 D8 3.12373 0.00055 0.01782 -0.00057 0.01724 3.14097 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.013813 0.001800 NO RMS Displacement 0.004254 0.001200 NO Predicted change in Energy=-1.374953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837713 -0.129105 0.000070 2 6 0 0.550187 -0.087731 -0.000104 3 1 0 -1.420102 0.773231 0.000270 4 1 0 -1.369122 -1.060482 0.000014 5 1 0 1.080796 -1.023328 -0.000300 6 6 0 1.298105 1.082196 -0.000043 7 1 0 2.370155 1.060300 0.000606 8 1 0 0.822586 2.045130 -0.000419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388517 0.000000 3 H 1.073959 2.150185 0.000000 4 H 1.072315 2.151742 1.834421 0.000000 5 H 2.116675 1.075587 3.079305 2.450200 0.000000 6 C 2.455396 1.388564 2.735710 3.421281 2.116708 7 H 3.421272 2.151803 3.801113 4.298826 2.450296 8 H 2.735671 2.150186 2.578251 3.801107 3.079303 6 7 8 6 C 0.000000 7 H 1.072274 0.000000 8 H 1.073946 1.834355 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227686 -0.198620 -0.000083 2 6 0 -0.000021 0.450086 0.000091 3 1 0 -1.289122 -1.270820 -0.000282 4 1 0 -2.149405 0.349370 -0.000027 5 1 0 -0.000035 1.525673 0.000288 6 6 0 1.227709 -0.198594 0.000030 7 1 0 2.149422 0.349327 -0.000618 8 1 0 1.289129 -1.270783 0.000406 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8001255 10.3485442 8.7047293 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 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 65.0258862838 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\Allyl\ams_allyl_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000007 -0.000064 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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) = -115.823040084 A.U. after 11 cycles NFock= 11 Conv=0.50D-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=0 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 -0.000030872 -0.000038407 -0.000011526 2 6 0.000027221 0.000012126 -0.000004103 3 1 0.000009323 0.000002088 -0.000000486 4 1 0.000018346 0.000033978 -0.000000415 5 1 -0.000005490 0.000009422 0.000015362 6 6 0.000002897 -0.000013038 0.000008010 7 1 -0.000009476 -0.000008998 -0.000019407 8 1 -0.000011949 0.000002829 0.000012566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038407 RMS 0.000016460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038604 RMS 0.000012722 Search for a local minimum. Step number 7 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 5 6 7 DE= -1.37D-05 DEPred=-1.37D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 4.2426D-01 8.9655D-02 Trust test= 9.95D-01 RLast= 2.99D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00282 0.01612 0.03018 0.03069 0.03108 Eigenvalues --- 0.10785 0.13289 0.15430 0.16002 0.16122 Eigenvalues --- 0.19843 0.31282 0.34044 0.34285 0.36844 Eigenvalues --- 0.37294 0.38220 0.52188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.09087339D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.51152 0.04046 0.37505 0.07297 Iteration 1 RMS(Cart)= 0.00157332 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 0.00000 -0.00003 -0.00002 -0.00005 2.62386 R2 2.02949 0.00000 0.00007 -0.00014 -0.00007 2.02942 R3 2.02638 -0.00004 -0.00010 0.00008 -0.00002 2.02636 R4 2.03257 -0.00001 0.00004 -0.00010 -0.00006 2.03251 R5 2.62400 -0.00003 -0.00014 0.00036 0.00022 2.62423 R6 2.02630 -0.00001 0.00000 -0.00002 -0.00002 2.02628 R7 2.02946 0.00001 0.00004 -0.00005 -0.00001 2.02945 A1 2.11415 -0.00001 0.00023 -0.00044 -0.00022 2.11393 A2 2.11909 0.00001 0.00003 0.00006 0.00009 2.11918 A3 2.04995 0.00001 -0.00026 0.00038 0.00012 2.05007 A4 2.05690 0.00000 -0.00027 0.00048 0.00020 2.05710 A5 2.16940 -0.00001 0.00018 -0.00029 -0.00011 2.16930 A6 2.05688 0.00000 0.00009 -0.00018 -0.00010 2.05679 A7 2.11918 -0.00001 -0.00007 0.00007 0.00001 2.11919 A8 2.11409 -0.00001 0.00022 -0.00043 -0.00021 2.11389 A9 2.04991 0.00001 -0.00017 0.00036 0.00020 2.05011 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D4 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D5 3.14073 0.00002 0.00050 0.00360 0.00410 -3.13836 D6 -0.00062 0.00001 0.00030 0.00270 0.00300 0.00239 D7 -0.00086 0.00002 0.00050 0.00360 0.00410 0.00324 D8 3.14097 0.00001 0.00030 0.00270 0.00301 -3.13920 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005107 0.001800 NO RMS Displacement 0.001573 0.001200 NO Predicted change in Energy=-1.329605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837703 -0.129128 -0.000290 2 6 0 0.550173 -0.087847 0.000405 3 1 0 -1.419817 0.773341 -0.000971 4 1 0 -1.369256 -1.060411 -0.000179 5 1 0 1.080894 -1.023344 0.001069 6 6 0 1.298105 1.082210 0.000303 7 1 0 2.370144 1.060368 -0.002097 8 1 0 0.822353 2.045020 0.001853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388489 0.000000 3 H 1.073922 2.150002 0.000000 4 H 1.072304 2.151763 1.834449 0.000000 5 H 2.116752 1.075555 3.079227 2.450431 0.000000 6 C 2.455405 1.388682 2.735417 3.421350 2.116728 7 H 3.421284 2.151906 3.800814 4.298932 2.450312 8 H 2.735454 2.150164 2.577693 3.800901 3.079237 6 7 8 6 C 0.000000 7 H 1.072264 0.000000 8 H 1.073939 1.834451 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227671 -0.198638 0.000385 2 6 0 -0.000085 0.450157 -0.000310 3 1 0 -1.288785 -1.270819 0.001066 4 1 0 -2.149478 0.349184 0.000274 5 1 0 0.000032 1.525712 -0.000974 6 6 0 1.227734 -0.198610 -0.000208 7 1 0 2.149454 0.349274 0.002192 8 1 0 1.288906 -1.270804 -0.001758 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7945515 10.3486938 8.7046978 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 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 65.0254346655 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\Allyl\ams_allyl_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 -0.000071 -0.000007 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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) = -115.823039783 A.U. after 10 cycles NFock= 10 Conv=0.60D-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=0 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 0.000000173 -0.000044688 0.000043615 2 6 0.000086707 0.000092622 0.000014725 3 1 -0.000024281 0.000014071 0.000001857 4 1 0.000015237 0.000030734 0.000001553 5 1 -0.000009586 -0.000018204 -0.000058372 6 6 -0.000068931 -0.000091028 -0.000026332 7 1 -0.000005804 -0.000001491 0.000072133 8 1 0.000006485 0.000017985 -0.000049177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092622 RMS 0.000044613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099559 RMS 0.000032379 Search for a local minimum. Step number 8 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 5 6 7 8 DE= 3.01D-07 DEPred=-1.33D-07 R=-2.26D+00 Trust test=-2.26D+00 RLast= 7.21D-03 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.01611 0.01790 0.02980 0.03071 0.03091 Eigenvalues --- 0.08186 0.12876 0.15997 0.16000 0.16365 Eigenvalues --- 0.21022 0.32582 0.34031 0.35135 0.37159 Eigenvalues --- 0.37442 0.38640 0.50306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.11632700D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.19542 0.72696 0.00765 0.06744 0.00254 Iteration 1 RMS(Cart)= 0.00123964 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62386 0.00001 0.00005 0.00002 0.00008 2.62394 R2 2.02942 0.00002 0.00007 -0.00001 0.00006 2.02948 R3 2.02636 -0.00003 0.00001 -0.00010 -0.00009 2.02627 R4 2.03251 0.00001 0.00006 -0.00003 0.00003 2.03254 R5 2.62423 -0.00010 -0.00023 -0.00006 -0.00029 2.62394 R6 2.02628 -0.00001 0.00002 -0.00002 -0.00001 2.02628 R7 2.02945 0.00001 0.00002 0.00002 0.00003 2.02948 A1 2.11393 0.00002 0.00021 -0.00009 0.00012 2.11405 A2 2.11918 -0.00001 -0.00010 0.00005 -0.00005 2.11914 A3 2.05007 -0.00001 -0.00011 0.00004 -0.00007 2.05000 A4 2.05710 -0.00002 -0.00019 0.00000 -0.00019 2.05691 A5 2.16930 0.00000 0.00009 -0.00003 0.00006 2.16936 A6 2.05679 0.00002 0.00010 0.00003 0.00013 2.05692 A7 2.11919 -0.00001 -0.00001 -0.00002 -0.00003 2.11915 A8 2.11389 0.00002 0.00020 -0.00004 0.00016 2.11405 A9 2.05011 -0.00001 -0.00019 0.00006 -0.00013 2.04998 D1 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D2 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D3 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.13836 -0.00006 -0.00321 -0.00001 -0.00323 -3.14159 D6 0.00239 -0.00004 -0.00237 -0.00001 -0.00238 0.00000 D7 0.00324 -0.00006 -0.00321 -0.00001 -0.00323 0.00001 D8 -3.13920 -0.00004 -0.00238 -0.00001 -0.00238 -3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004027 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-3.278088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837695 -0.129116 -0.000005 2 6 0 0.550218 -0.087751 0.000004 3 1 0 -1.419987 0.773277 0.000010 4 1 0 -1.369123 -1.060415 -0.000029 5 1 0 1.080823 -1.023333 -0.000012 6 6 0 1.298073 1.082175 0.000034 7 1 0 2.370111 1.060291 0.000034 8 1 0 0.822473 2.045081 0.000057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388529 0.000000 3 H 1.073954 2.150135 0.000000 4 H 1.072256 2.151731 1.834397 0.000000 5 H 2.116680 1.075572 3.079263 2.450227 0.000000 6 C 2.455347 1.388529 2.735557 3.421202 2.116686 7 H 3.421214 2.151746 3.800950 4.298751 2.450255 8 H 2.735560 2.150138 2.578006 3.800947 3.079271 6 7 8 6 C 0.000000 7 H 1.072261 0.000000 8 H 1.073957 1.834392 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227674 -0.198610 0.000017 2 6 0 -0.000001 0.450107 0.000007 3 1 0 -1.289000 -1.270812 0.000001 4 1 0 -2.149370 0.349304 0.000040 5 1 0 -0.000008 1.525679 0.000023 6 6 0 1.227673 -0.198606 -0.000023 7 1 0 2.149381 0.349297 -0.000023 8 1 0 1.289006 -1.270810 -0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7987191 10.3490516 8.7050526 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 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 65.0267913044 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\Allyl\ams_allyl_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000055 0.000010 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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) = -115.823040110 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000824 0.000000991 0.000000098 2 6 0.000001352 -0.000001549 0.000000075 3 1 -0.000000030 0.000001098 0.000000002 4 1 -0.000002549 -0.000002610 0.000000001 5 1 0.000000715 0.000000172 -0.000000149 6 6 0.000002514 0.000004960 -0.000000102 7 1 0.000000152 -0.000001511 0.000000177 8 1 -0.000001329 -0.000001551 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003530 RMS 0.000001384 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -3.27D-07 DEPred=-3.28D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 5.69D-03 DXMaxT set to 1.26D-01 ITU= 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.01611 0.01864 0.03020 0.03072 0.03111 Eigenvalues --- 0.11380 0.13133 0.15957 0.16005 0.16309 Eigenvalues --- 0.21689 0.33792 0.35192 0.35750 0.36939 Eigenvalues --- 0.37542 0.38459 0.52731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98627 0.00387 0.02041 -0.00086 -0.00969 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00000 0.00000 0.00001 0.00001 2.62395 R2 2.02948 0.00000 0.00000 0.00001 0.00000 2.02948 R3 2.02627 0.00000 0.00000 0.00001 0.00001 2.02628 R4 2.03254 0.00000 0.00000 0.00000 0.00000 2.03254 R5 2.62394 0.00000 0.00001 0.00000 0.00001 2.62395 R6 2.02628 0.00000 0.00000 0.00000 0.00000 2.02628 R7 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 A1 2.11405 0.00000 0.00000 -0.00001 -0.00001 2.11404 A2 2.11914 0.00000 0.00000 0.00001 0.00001 2.11915 A3 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 A4 2.05691 0.00000 0.00000 0.00001 0.00001 2.05692 A5 2.16936 0.00000 0.00000 -0.00001 -0.00001 2.16935 A6 2.05692 0.00000 0.00000 0.00000 0.00000 2.05691 A7 2.11915 0.00000 0.00000 -0.00001 -0.00001 2.11915 A8 2.11405 0.00000 -0.00001 -0.00001 -0.00001 2.11404 A9 2.04998 0.00000 0.00000 0.00001 0.00002 2.05000 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D6 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D7 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D8 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-9.542899D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.074 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0723 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0756 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(6,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1261 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4175 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.4564 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.8521 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.2952 -DE/DX = 0.0 ! ! A6 A(5,2,6) 117.8527 -DE/DX = 0.0 ! ! A7 A(2,6,7) 121.4186 -DE/DX = 0.0 ! ! A8 A(2,6,8) 121.1262 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4552 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 180.0004 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 0.0003 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 0.0005 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 180.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837695 -0.129116 -0.000005 2 6 0 0.550218 -0.087751 0.000004 3 1 0 -1.419987 0.773277 0.000010 4 1 0 -1.369123 -1.060415 -0.000029 5 1 0 1.080823 -1.023333 -0.000012 6 6 0 1.298073 1.082175 0.000034 7 1 0 2.370111 1.060291 0.000034 8 1 0 0.822473 2.045081 0.000057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388529 0.000000 3 H 1.073954 2.150135 0.000000 4 H 1.072256 2.151731 1.834397 0.000000 5 H 2.116680 1.075572 3.079263 2.450227 0.000000 6 C 2.455347 1.388529 2.735557 3.421202 2.116686 7 H 3.421214 2.151746 3.800950 4.298751 2.450255 8 H 2.735560 2.150138 2.578006 3.800947 3.079271 6 7 8 6 C 0.000000 7 H 1.072261 0.000000 8 H 1.073957 1.834392 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227674 -0.198610 0.000017 2 6 0 -0.000001 0.450107 0.000007 3 1 0 -1.289000 -1.270812 0.000001 4 1 0 -2.149370 0.349304 0.000040 5 1 0 -0.000008 1.525679 0.000023 6 6 0 1.227673 -0.198606 -0.000023 7 1 0 2.149381 0.349297 -0.000023 8 1 0 1.289006 -1.270810 -0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7987191 10.3490516 8.7050526 ********************************************************************** 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 -- -11.17296 -11.17269 -11.16514 -1.07194 -0.94488 Alpha occ. eigenvalues -- -0.75874 -0.65683 -0.60321 -0.54000 -0.50762 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28173 0.30866 0.32956 0.37781 Alpha virt. eigenvalues -- 0.39117 0.53008 0.58432 0.87937 0.90294 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02666 1.08345 1.12329 Alpha virt. eigenvalues -- 1.12846 1.30906 1.34490 1.38285 1.41031 Alpha virt. eigenvalues -- 1.56117 1.60755 1.73849 1.82612 2.07171 Beta occ. eigenvalues -- -11.18025 -11.15335 -11.15309 -1.05744 -0.86917 Beta occ. eigenvalues -- -0.74873 -0.64758 -0.59270 -0.52854 -0.50413 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13006 0.27091 0.28822 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39228 0.53164 0.59059 0.88562 Beta virt. eigenvalues -- 0.90773 1.00469 1.03561 1.09280 1.10780 Beta virt. eigenvalues -- 1.11226 1.13331 1.31476 1.35480 1.38389 Beta virt. eigenvalues -- 1.41728 1.56675 1.61111 1.74687 1.86435 Beta virt. eigenvalues -- 2.06955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343580 0.386976 0.392802 0.389379 -0.036109 -0.089419 2 C 0.386976 5.309730 -0.051646 -0.045917 0.398687 0.386977 3 H 0.392802 -0.051646 0.465835 -0.020253 0.001809 0.001490 4 H 0.389379 -0.045917 -0.020253 0.463684 -0.001180 0.002233 5 H -0.036109 0.398687 0.001809 -0.001180 0.444022 -0.036108 6 C -0.089419 0.386977 0.001490 0.002233 -0.036108 5.343577 7 H 0.002233 -0.045915 0.000019 -0.000043 -0.001180 0.389378 8 H 0.001490 -0.051646 0.001594 0.000019 0.001809 0.392801 7 8 1 C 0.002233 0.001490 2 C -0.045915 -0.051646 3 H 0.000019 0.001594 4 H -0.000043 0.000019 5 H -0.001180 0.001809 6 C 0.389378 0.392801 7 H 0.463685 -0.020254 8 H -0.020254 0.465838 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159767 -0.008404 -0.018445 -0.018092 -0.004158 -0.030215 2 C -0.008404 -0.881504 0.002703 0.002571 0.015425 -0.008404 3 H -0.018445 0.002703 -0.072379 0.002513 -0.000001 0.000024 4 H -0.018092 0.002571 0.002513 -0.074773 0.000210 -0.000020 5 H -0.004158 0.015425 -0.000001 0.000210 0.050414 -0.004158 6 C -0.030215 -0.008404 0.000024 -0.000020 -0.004158 1.159768 7 H -0.000020 0.002571 -0.000010 0.000005 0.000210 -0.018092 8 H 0.000024 0.002703 -0.000069 -0.000010 -0.000001 -0.018445 7 8 1 C -0.000020 0.000024 2 C 0.002571 0.002703 3 H -0.000010 -0.000069 4 H 0.000005 -0.000010 5 H 0.000210 -0.000001 6 C -0.018092 -0.018445 7 H -0.074774 0.002513 8 H 0.002513 -0.072380 Mulliken charges and spin densities: 1 2 1 C -0.390931 1.080458 2 C -0.287247 -0.872339 3 H 0.208350 -0.085663 4 H 0.212079 -0.087596 5 H 0.228251 0.057942 6 C -0.390929 1.080459 7 H 0.212078 -0.087597 8 H 0.208349 -0.085664 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.029498 0.907198 2 C -0.058996 -0.814397 6 C 0.029498 0.907199 Electronic spatial extent (au): = 179.1707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7681 YY= -17.6636 ZZ= -22.3676 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4983 YY= 1.6028 ZZ= -3.1012 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.4367 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.9623 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0199 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9566 YYYY= -45.4745 ZZZZ= -23.3131 XXXY= -0.0001 XXXZ= 0.0008 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 0.0013 ZZZY= -0.0003 XXYY= -34.6765 XXZZ= -35.6054 YYZZ= -13.2323 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 6.502679130436D+01 E-N=-3.990536342201D+02 KE= 1.155875352691D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61114 74.08082 69.25162 2 C(13) -0.16277 -182.97955 -65.29165 -61.03541 3 H(1) -0.02146 -95.93744 -34.23286 -32.00128 4 H(1) -0.02193 -98.03648 -34.98185 -32.70145 5 H(1) 0.01482 66.25565 23.64166 22.10050 6 C(13) 0.18468 207.61218 74.08118 69.25197 7 H(1) -0.02193 -98.03688 -34.98200 -32.70158 8 H(1) -0.02146 -95.93762 -34.23293 -32.00135 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367583 -0.365508 0.733091 2 Atom 0.260058 0.218563 -0.478621 3 Atom -0.055477 0.067067 -0.011590 4 Atom 0.032172 -0.022625 -0.009547 5 Atom 0.042089 -0.037913 -0.004176 6 Atom -0.367584 -0.365507 0.733092 7 Atom 0.032174 -0.022627 -0.009547 8 Atom -0.055477 0.067067 -0.011591 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014906 0.000018 -0.000016 2 Atom 0.000000 -0.000012 0.000011 3 Atom 0.003676 0.000001 0.000001 4 Atom -0.063092 -0.000002 0.000001 5 Atom 0.000001 -0.000001 0.000000 6 Atom 0.014907 0.000014 -0.000023 7 Atom 0.063091 0.000001 -0.000001 8 Atom -0.003677 0.000000 0.000002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.192 -18.267 -17.076 0.7312 0.6821 0.0000 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 -0.6821 0.7312 0.0000 Bcc 0.7331 98.374 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.4786 -64.226 -22.918 -21.424 0.0000 0.0000 1.0000 2 C(13) Bbb 0.2186 29.329 10.465 9.783 0.0000 1.0000 0.0000 Bcc 0.2601 34.897 12.452 11.640 1.0000 0.0000 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 -0.0300 0.0000 3 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 0.0300 0.9996 0.0000 Baa -0.0640 -34.153 -12.187 -11.392 0.5485 0.8362 0.0000 4 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 -0.5485 0.0000 Baa -0.0379 -20.228 -7.218 -6.747 0.0000 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.457 8.013 7.491 1.0000 0.0000 0.0000 Baa -0.3815 -51.192 -18.267 -17.076 0.7313 -0.6821 0.0000 6 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.6821 0.7313 0.0000 Bcc 0.7331 98.374 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.0640 -34.153 -12.187 -11.392 -0.5485 0.8362 0.0000 7 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 0.5485 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 0.0300 0.0000 8 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 -0.0300 0.9996 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|UHF|3-21G|C3H5(2)|AMS111|25-Nov- 2013|0||# opt hf/3-21g geom=connectivity||Allyl Optimisation||0,2|C,-0 .8376947641,-0.1291156129,-0.0000054583|C,0.5502180272,-0.0877508738,0 .0000044411|H,-1.4199874581,0.7732774399,0.0000099891|H,-1.3691229216, -1.0604146635,-0.0000286784|H,1.080823007,-1.023332973,-0.0000118051|C ,1.298073146,1.0821748187,0.0000344961|H,2.3701107204,1.0602907965,0.0 000340437|H,0.8224728831,2.0450810282,0.0000566818||Version=EM64W-G09R evD.01|State=2-A|HF=-115.8230401|S2=0.974641|S2-1=0.|S2A=0.758972|RMSD =5.018e-009|RMSF=1.560e-006|Dipole=0.0056602,-0.0099808,-0.0000007|Qua drupole=1.1328666,1.1727818,-2.3056484,-0.0333283,0.0000133,0.0000757| PG=C01 [X(C3H5)]||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 16:54:24 2013.