Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4272. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\allyl fragment.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -2.26937 1.54982 0. H -3.33937 1.54982 0. C -1.57108 2.76485 0. H -2.10424 3.69255 0. H -0.50108 2.76485 0. C -1.57108 0.33478 0. H -0.5011 0.32842 0. H -2.10974 -0.58974 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.2269 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.8865 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 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 -2.269373 1.549815 0.000000 2 1 0 -3.339373 1.549815 0.000000 3 6 0 -1.571078 2.764849 0.000000 4 1 0 -2.104242 3.692554 0.000000 5 1 0 -0.501078 2.764849 0.000000 6 6 0 -1.571078 0.334782 0.000000 7 1 0 -0.501097 0.328425 0.000000 8 1 0 -2.109744 -0.589739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.149092 2.473232 1.070000 0.000000 5 H 2.145501 3.087430 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.430067 3.399837 2.655207 7 H 2.149092 3.089920 2.661019 3.726585 2.436424 8 H 2.145501 2.467727 3.397561 4.282296 3.720358 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.485690 0.000000 2 1 0 -0.000304 1.555690 0.000000 3 6 0 1.215232 -0.212260 0.000000 4 1 0 2.142785 0.321167 0.000000 5 1 0 1.215536 -1.282260 0.000000 6 6 0 -1.214835 -0.212950 0.000000 7 1 0 -1.220888 -1.282933 0.000000 8 1 0 -2.139509 0.325454 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 51.1617297 10.6030749 8.7828603 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9629287405 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= 1.61D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1138583. 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) = -115.821732151 A.U. after 14 cycles NFock= 14 Conv=0.96D-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 (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 -- -11.17236 -11.17208 -11.16610 -1.07008 -0.94029 Alpha occ. eigenvalues -- -0.75929 -0.65745 -0.59974 -0.53266 -0.51813 Alpha occ. eigenvalues -- -0.45789 -0.33570 Alpha virt. eigenvalues -- 0.22775 0.28367 0.30523 0.33228 0.38224 Alpha virt. eigenvalues -- 0.38908 0.52248 0.57192 0.89236 0.90443 Alpha virt. eigenvalues -- 0.94398 1.00552 1.01796 1.07561 1.12051 Alpha virt. eigenvalues -- 1.12659 1.31282 1.34869 1.38624 1.40671 Alpha virt. eigenvalues -- 1.58390 1.60256 1.74037 1.83385 2.06304 Beta occ. eigenvalues -- -11.18156 -11.15255 -11.15227 -1.05519 -0.86368 Beta occ. eigenvalues -- -0.75162 -0.64697 -0.58873 -0.52195 -0.51470 Beta occ. eigenvalues -- -0.40510 Beta virt. eigenvalues -- 0.13395 0.26434 0.29169 0.31303 0.35214 Beta virt. eigenvalues -- 0.39047 0.39273 0.52367 0.57773 0.89813 Beta virt. eigenvalues -- 0.90936 1.00674 1.02785 1.08318 1.10360 Beta virt. eigenvalues -- 1.11426 1.13176 1.31748 1.35933 1.38793 Beta virt. eigenvalues -- 1.41347 1.59013 1.60514 1.75109 1.87305 Beta virt. eigenvalues -- 2.05907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.323192 0.398846 0.382334 -0.047012 -0.052153 0.383019 2 H 0.398846 0.433245 -0.032204 -0.000871 0.001597 -0.032213 3 C 0.382334 -0.032204 5.355813 0.388503 0.394484 -0.100543 4 H -0.047012 -0.000871 0.388503 0.463927 -0.018219 0.002584 5 H -0.052153 0.001597 0.394484 -0.018219 0.460936 0.001279 6 C 0.383019 -0.032213 -0.100543 0.002584 0.001279 5.355325 7 H -0.051435 0.001576 0.001270 0.000035 0.001735 0.394336 8 H -0.047635 -0.000906 0.002628 -0.000049 0.000036 0.388575 7 8 1 C -0.051435 -0.047635 2 H 0.001576 -0.000906 3 C 0.001270 0.002628 4 H 0.000035 -0.000049 5 H 0.001735 0.000036 6 C 0.394336 0.388575 7 H 0.460094 -0.018231 8 H -0.018231 0.464737 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.899625 0.015250 -0.007153 0.003016 0.002825 -0.007143 2 H 0.015250 0.049932 -0.003576 0.000188 -0.000011 -0.003557 3 C -0.007153 -0.003576 1.170029 -0.018305 -0.019008 -0.033059 4 H 0.003016 0.000188 -0.018305 -0.075243 0.002252 -0.000011 5 H 0.002825 -0.000011 -0.019008 0.002252 -0.072793 0.000119 6 C -0.007143 -0.003557 -0.033059 -0.000011 0.000119 1.169979 7 H 0.002760 -0.000010 0.000125 -0.000016 -0.000004 -0.018933 8 H 0.003076 0.000191 -0.000012 0.000005 -0.000017 -0.018369 7 8 1 C 0.002760 0.003076 2 H -0.000010 0.000191 3 C 0.000125 -0.000012 4 H -0.000016 0.000005 5 H -0.000004 -0.000017 6 C -0.018933 -0.018369 7 H -0.072722 0.002255 8 H 0.002255 -0.075317 Mulliken charges and spin densities: 1 2 1 C -0.289155 -0.886995 2 H 0.230931 0.058407 3 C -0.392285 1.089041 4 H 0.211102 -0.088113 5 H 0.210305 -0.086635 6 C -0.392362 1.089027 7 H 0.210620 -0.086545 8 H 0.210845 -0.088187 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058225 -0.828588 3 C 0.029121 0.914292 6 C 0.029103 0.914296 Electronic spatial extent (au): = 177.7961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0425 Z= 0.0000 Tot= 0.0425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0426 YY= -17.4725 ZZ= -22.4022 XY= 0.0058 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2631 YY= 1.8333 ZZ= -3.0964 XY= 0.0058 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0398 YYY= -0.3449 ZZZ= 0.0000 XYY= -0.0227 XXY= 1.1570 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0221 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.6002 YYYY= -46.3486 ZZZZ= -23.3765 XXXY= 0.0145 XXXZ= 0.0000 YYYX= 0.0165 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.7277 XXZZ= -34.9686 YYZZ= -13.5286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0023 N-N= 6.496292874054D+01 E-N=-3.989203599448D+02 KE= 1.155671682941D+02 Symmetry A' KE= 1.124176315334D+02 Symmetry A" KE= 3.149536760745D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16678 -187.48708 -66.90005 -62.53896 2 H(1) 0.01503 67.16900 23.96757 22.40517 3 C(13) 0.18720 210.44542 75.09216 70.19704 4 H(1) -0.02205 -98.55113 -35.16549 -32.87312 5 H(1) -0.02178 -97.35546 -34.73885 -32.47429 6 C(13) 0.18720 210.45057 75.09400 70.19876 7 H(1) -0.02179 -97.38595 -34.74973 -32.48446 8 H(1) -0.02204 -98.52700 -35.15688 -32.86507 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.256670 0.231642 -0.488312 2 Atom 0.042447 -0.038812 -0.003635 3 Atom -0.366803 -0.371860 0.738663 4 Atom 0.033909 -0.024421 -0.009488 5 Atom -0.055459 0.067280 -0.011821 6 Atom -0.366502 -0.372151 0.738653 7 Atom -0.055538 0.067356 -0.011819 8 Atom 0.033177 -0.023714 -0.009462 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000023 0.000000 0.000000 2 Atom 0.000015 0.000000 0.000000 3 Atom 0.013446 0.000000 0.000000 4 Atom 0.063582 0.000000 0.000000 5 Atom 0.003761 0.000000 0.000000 6 Atom -0.013596 0.000000 0.000000 7 Atom -0.002994 0.000000 0.000000 8 Atom -0.063955 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4883 -65.527 -23.382 -21.857 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2316 31.084 11.092 10.369 -0.0009 1.0000 0.0000 Bcc 0.2567 34.443 12.290 11.489 1.0000 0.0009 0.0000 Baa -0.0388 -20.708 -7.389 -6.908 -0.0002 1.0000 0.0000 2 H(1) Bbb -0.0036 -1.940 -0.692 -0.647 0.0000 0.0000 1.0000 Bcc 0.0424 22.648 8.081 7.554 1.0000 0.0002 0.0000 Baa -0.3830 -51.397 -18.340 -17.144 -0.6384 0.7697 0.0000 3 C(13) Bbb -0.3557 -47.725 -17.029 -15.919 0.7697 0.6384 0.0000 Bcc 0.7387 99.122 35.369 33.063 0.0000 0.0000 1.0000 Baa -0.0652 -34.792 -12.415 -11.605 -0.5399 0.8417 0.0000 4 H(1) Bbb -0.0095 -5.062 -1.806 -1.689 0.0000 0.0000 1.0000 Bcc 0.0747 39.854 14.221 13.294 0.8417 0.5399 0.0000 Baa -0.0556 -29.652 -10.580 -9.891 0.9995 -0.0306 0.0000 5 H(1) Bbb -0.0118 -6.307 -2.251 -2.104 0.0000 0.0000 1.0000 Bcc 0.0674 35.959 12.831 11.995 0.0306 0.9995 0.0000 Baa -0.3832 -51.424 -18.349 -17.153 0.6311 0.7757 0.0000 6 C(13) Bbb -0.3554 -47.697 -17.019 -15.910 0.7757 -0.6311 0.0000 Bcc 0.7387 99.120 35.369 33.063 0.0000 0.0000 1.0000 Baa -0.0556 -29.671 -10.587 -9.897 0.9997 0.0243 0.0000 7 H(1) Bbb -0.0118 -6.306 -2.250 -2.103 0.0000 0.0000 1.0000 Bcc 0.0674 35.977 12.838 12.001 -0.0243 0.9997 0.0000 Baa -0.0653 -34.822 -12.425 -11.615 0.5448 0.8386 0.0000 8 H(1) Bbb -0.0095 -5.049 -1.801 -1.684 0.0000 0.0000 1.0000 Bcc 0.0747 39.871 14.227 13.299 0.8386 -0.5448 0.0000 --------------------------------------------------------------------------------- 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 0.025998379 0.000373198 0.000000000 2 1 -0.002390572 -0.000071515 0.000000000 3 6 -0.016301351 -0.008524480 0.000000000 4 1 0.002839060 0.003658678 0.000000000 5 1 0.001990161 0.003141695 0.000000000 6 6 -0.017125918 0.008124038 0.000000000 7 1 0.001856377 -0.002707747 0.000000000 8 1 0.003133863 -0.003993867 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025998379 RMS 0.007776300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014551489 RMS 0.004692566 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=-2.24274528D-03 EMin= 2.07023627D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03914880 RMS(Int)= 0.00061124 Iteration 2 RMS(Cart)= 0.00080195 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.61D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00239 0.00000 0.00638 0.00638 2.02839 R2 2.64826 -0.00721 0.00000 -0.01581 -0.01581 2.63245 R3 2.64826 -0.00728 0.00000 -0.01596 -0.01596 2.63230 R4 2.02201 0.00176 0.00000 0.00469 0.00469 2.02670 R5 2.02201 0.00199 0.00000 0.00531 0.00531 2.02732 R6 2.02201 0.00187 0.00000 0.00500 0.00500 2.02701 R7 2.02201 0.00187 0.00000 0.00500 0.00500 2.02701 A1 2.09241 -0.00720 0.00000 -0.03229 -0.03229 2.06012 A2 2.09241 -0.00735 0.00000 -0.03318 -0.03318 2.05923 A3 2.09836 0.01455 0.00000 0.06548 0.06548 2.16383 A4 2.09836 0.00366 0.00000 0.02255 0.02255 2.12090 A5 2.09241 0.00135 0.00000 0.00830 0.00830 2.10072 A6 2.09241 -0.00501 0.00000 -0.03085 -0.03085 2.06156 A7 2.09836 0.00045 0.00000 0.00280 0.00280 2.10116 A8 2.09241 0.00454 0.00000 0.02800 0.02800 2.12041 A9 2.09241 -0.00500 0.00000 -0.03080 -0.03080 2.06161 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 0.014551 0.000450 NO RMS Force 0.004693 0.000300 NO Maximum Displacement 0.108442 0.001800 NO RMS Displacement 0.038811 0.001200 NO Predicted change in Energy=-1.132974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234287 1.549941 0.000000 2 1 0 -3.307664 1.550443 0.000000 3 6 0 -1.578942 2.779196 0.000000 4 1 0 -2.121946 3.704056 0.000000 5 1 0 -0.506994 2.822234 0.000000 6 6 0 -1.581227 0.319562 0.000000 7 1 0 -0.509546 0.274098 0.000000 8 1 0 -2.126455 -0.604179 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073378 0.000000 3 C 1.393034 2.120923 0.000000 4 H 2.157042 2.458449 1.072483 0.000000 5 H 2.145290 3.075907 1.072812 1.840022 0.000000 6 C 1.392954 2.120296 2.459635 3.427416 2.723480 7 H 2.145346 3.075472 2.723806 3.790045 2.548137 8 H 2.156818 2.457164 3.427389 4.308238 3.789850 6 7 8 6 C 0.000000 7 H 1.072645 0.000000 8 H 1.072647 1.840045 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.454316 0.000000 2 1 0 -0.000504 1.527693 0.000000 3 6 0 1.229869 -0.199876 0.000000 4 1 0 2.154219 0.343996 0.000000 5 1 0 1.273912 -1.271783 0.000000 6 6 0 -1.229766 -0.199898 0.000000 7 1 0 -1.274224 -1.271622 0.000000 8 1 0 -2.154018 0.344463 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4361029 10.3299194 8.6823389 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9374452312 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= 1.58D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\allyl fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000128 Ang= -0.01 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9848 S= 0.6112 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1138583. 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) = -115.822964537 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9791 S= 0.6086 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9791, 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 0.003806299 -0.000003572 0.000000000 2 1 -0.001515744 0.000066238 0.000000000 3 6 -0.002518366 -0.004837965 0.000000000 4 1 0.000555379 -0.000176215 0.000000000 5 1 0.000790405 0.001518193 0.000000000 6 6 -0.002667502 0.004686486 0.000000000 7 1 0.000906214 -0.001509537 0.000000000 8 1 0.000643316 0.000256372 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004837965 RMS 0.001853659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003636597 RMS 0.001292798 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= -1.23D-03 DEPred=-1.13D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.0454D-01 3.0515D-01 Trust test= 1.09D+00 RLast= 1.02D-01 DXMaxT set to 3.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.13958 0.16000 0.16000 0.16000 0.16668 Eigenvalues --- 0.23113 0.36740 0.37230 0.37230 0.37230 Eigenvalues --- 0.37616 0.43026 0.45390 RFO step: Lambda=-1.30849984D-04 EMin= 2.07023627D-02 Quartic linear search produced a step of 0.12327. Iteration 1 RMS(Cart)= 0.00895341 RMS(Int)= 0.00007047 Iteration 2 RMS(Cart)= 0.00006164 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00152 0.00079 0.00417 0.00495 2.03334 R2 2.63245 -0.00364 -0.00195 -0.00799 -0.00994 2.62252 R3 2.63230 -0.00356 -0.00197 -0.00778 -0.00975 2.62255 R4 2.02670 -0.00043 0.00058 -0.00161 -0.00103 2.02567 R5 2.02732 0.00085 0.00065 0.00223 0.00288 2.03020 R6 2.02701 0.00097 0.00062 0.00261 0.00322 2.03023 R7 2.02701 -0.00055 0.00062 -0.00197 -0.00135 2.02565 A1 2.06012 -0.00025 -0.00398 0.00063 -0.00335 2.05677 A2 2.05923 -0.00012 -0.00409 0.00162 -0.00247 2.05676 A3 2.16383 0.00037 0.00807 -0.00225 0.00582 2.16966 A4 2.12090 -0.00048 0.00278 -0.00475 -0.00197 2.11894 A5 2.10072 0.00174 0.00102 0.01172 0.01274 2.11346 A6 2.06156 -0.00127 -0.00380 -0.00697 -0.01077 2.05079 A7 2.10116 0.00170 0.00035 0.01175 0.01210 2.11326 A8 2.12041 -0.00042 0.00345 -0.00469 -0.00124 2.11918 A9 2.06161 -0.00128 -0.00380 -0.00706 -0.01086 2.05075 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 0.003637 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.026269 0.001800 NO RMS Displacement 0.008957 0.001200 NO Predicted change in Energy=-7.951199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228688 1.549906 0.000000 2 1 0 -3.304685 1.550994 0.000000 3 6 0 -1.579258 2.776349 0.000000 4 1 0 -2.126396 3.698138 0.000000 5 1 0 -0.506585 2.836135 0.000000 6 6 0 -1.581746 0.322126 0.000000 7 1 0 -0.509172 0.260376 0.000000 8 1 0 -2.130531 -0.598673 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.387776 2.116270 0.000000 4 H 2.150666 2.449203 1.071940 0.000000 5 H 2.149424 3.079115 1.074337 1.834894 0.000000 6 C 1.387796 2.116279 2.454225 3.419664 2.734266 7 H 2.149331 3.079057 2.734082 3.799161 2.575760 8 H 2.150819 2.449429 3.419748 4.296813 3.799355 6 7 8 6 C 0.000000 7 H 1.074350 0.000000 8 H 1.071930 1.834876 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.449752 0.000000 2 1 0 -0.000013 1.525750 0.000000 3 6 0 1.227107 -0.198423 0.000000 4 1 0 2.148336 0.349657 0.000000 5 1 0 1.287990 -1.271034 0.000000 6 6 0 -1.227118 -0.198445 0.000000 7 1 0 -1.287771 -1.271081 0.000000 8 1 0 -2.148477 0.349398 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8206195 10.3590829 8.7127023 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 65.0488842537 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= 1.58D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\allyl fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9776 S= 0.6080 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1138583. 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) = -115.823038472 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000968045 -0.000024421 0.000000000 2 1 0.000279595 0.000002443 0.000000000 3 6 0.000651988 0.000307686 0.000000000 4 1 -0.000036126 0.000247141 0.000000000 5 1 -0.000280130 0.000087264 0.000000000 6 6 0.000693587 -0.000281654 0.000000000 7 1 -0.000285687 -0.000098625 0.000000000 8 1 -0.000055183 -0.000239835 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968045 RMS 0.000315992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724557 RMS 0.000244001 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.39D-05 DEPred=-7.95D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 5.1321D-01 8.6903D-02 Trust test= 9.30D-01 RLast= 2.90D-02 DXMaxT set to 3.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12745 0.16000 0.16000 0.16003 0.16673 Eigenvalues --- 0.23312 0.37042 0.37230 0.37230 0.37256 Eigenvalues --- 0.38089 0.45389 0.48372 RFO step: Lambda=-2.30026452D-06 EMin= 2.07023627D-02 Quartic linear search produced a step of -0.07309. Iteration 1 RMS(Cart)= 0.00094881 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.98D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00028 -0.00036 -0.00032 -0.00068 2.03266 R2 2.62252 0.00072 0.00073 0.00073 0.00146 2.62397 R3 2.62255 0.00071 0.00071 0.00072 0.00143 2.62399 R4 2.02567 0.00023 0.00008 0.00048 0.00055 2.02622 R5 2.03020 -0.00027 -0.00021 -0.00047 -0.00068 2.02952 R6 2.03023 -0.00028 -0.00024 -0.00045 -0.00069 2.02954 R7 2.02565 0.00023 0.00010 0.00046 0.00056 2.02621 A1 2.05677 -0.00001 0.00024 -0.00021 0.00004 2.05681 A2 2.05676 0.00000 0.00018 -0.00010 0.00008 2.05684 A3 2.16966 0.00002 -0.00043 0.00031 -0.00012 2.16954 A4 2.11894 0.00006 0.00014 0.00010 0.00024 2.11918 A5 2.11346 0.00007 -0.00093 0.00145 0.00052 2.11398 A6 2.05079 -0.00013 0.00079 -0.00155 -0.00076 2.05003 A7 2.11326 0.00010 -0.00088 0.00159 0.00070 2.11396 A8 2.11918 0.00002 0.00009 -0.00006 0.00003 2.11920 A9 2.05075 -0.00013 0.00079 -0.00152 -0.00073 2.05002 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 0.000725 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.002369 0.001800 NO RMS Displacement 0.000949 0.001200 YES Predicted change in Energy=-1.612757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228964 1.549892 0.000000 2 1 0 -3.304602 1.550963 0.000000 3 6 0 -1.579145 2.777002 0.000000 4 1 0 -2.126187 3.699187 0.000000 5 1 0 -0.506862 2.837297 0.000000 6 6 0 -1.581550 0.321503 0.000000 7 1 0 -0.509378 0.259122 0.000000 8 1 0 -2.130372 -0.599616 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450209 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735722 7 H 2.150131 3.079307 2.735712 3.801068 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 6 7 8 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.450035 0.000000 2 1 0 0.000013 1.525674 0.000000 3 6 0 1.227748 -0.198575 0.000000 4 1 0 2.149395 0.349374 0.000000 5 1 0 1.289099 -1.270798 0.000000 6 6 0 -1.227752 -0.198587 0.000000 7 1 0 -1.289077 -1.270820 0.000000 8 1 0 -2.149410 0.349328 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8045572 10.3479516 8.7044216 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 65.0254556072 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= 1.58D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\allyl fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9741 S= 0.6064 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1138583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.823040098 A.U. after 10 cycles NFock= 10 Conv=0.13D-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 -0.000076456 -0.000003378 0.000000000 2 1 0.000044157 -0.000002406 0.000000000 3 6 0.000043825 -0.000053435 0.000000000 4 1 -0.000012273 0.000014969 0.000000000 5 1 -0.000013963 0.000005694 0.000000000 6 6 0.000052040 0.000062110 0.000000000 7 1 -0.000020319 -0.000005404 0.000000000 8 1 -0.000017011 -0.000018150 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076456 RMS 0.000029451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044159 RMS 0.000017706 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= -1.63D-06 DEPred=-1.61D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-03 DXNew= 5.1321D-01 8.5605D-03 Trust test= 1.01D+00 RLast= 2.85D-03 DXMaxT set to 3.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12798 0.15994 0.16000 0.16005 0.16648 Eigenvalues --- 0.22831 0.36731 0.37115 0.37230 0.37230 Eigenvalues --- 0.37307 0.45388 0.50987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.34641386D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00913 -0.00913 Iteration 1 RMS(Cart)= 0.00007343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00004 -0.00001 -0.00012 -0.00013 2.03253 R2 2.62397 -0.00002 0.00001 -0.00004 -0.00003 2.62395 R3 2.62399 -0.00003 0.00001 -0.00006 -0.00004 2.62395 R4 2.02622 0.00002 0.00001 0.00005 0.00006 2.02628 R5 2.02952 -0.00001 -0.00001 -0.00004 -0.00004 2.02948 R6 2.02954 -0.00002 -0.00001 -0.00006 -0.00006 2.02948 R7 2.02621 0.00002 0.00001 0.00007 0.00007 2.02628 A1 2.05681 0.00002 0.00000 0.00010 0.00010 2.05691 A2 2.05684 0.00002 0.00000 0.00007 0.00007 2.05691 A3 2.16954 -0.00004 0.00000 -0.00016 -0.00017 2.16937 A4 2.11918 -0.00001 0.00000 -0.00004 -0.00004 2.11914 A5 2.11398 0.00001 0.00000 0.00005 0.00006 2.11404 A6 2.05003 0.00000 -0.00001 -0.00001 -0.00002 2.05001 A7 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A8 2.11920 -0.00001 0.00000 -0.00006 -0.00006 2.11914 A9 2.05002 0.00000 -0.00001 0.00000 -0.00001 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 0.000044 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.235914D-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) 1.3886 -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) 117.8465 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8482 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.3053 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.42 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.122 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4581 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.1209 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.4215 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4576 -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 -2.228964 1.549892 0.000000 2 1 0 -3.304602 1.550963 0.000000 3 6 0 -1.579145 2.777002 0.000000 4 1 0 -2.126187 3.699187 0.000000 5 1 0 -0.506862 2.837297 0.000000 6 6 0 -1.581550 0.321503 0.000000 7 1 0 -0.509378 0.259122 0.000000 8 1 0 -2.130372 -0.599616 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450209 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735722 7 H 2.150131 3.079307 2.735712 3.801068 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 6 7 8 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.450035 0.000000 2 1 0 0.000013 1.525674 0.000000 3 6 0 1.227748 -0.198575 0.000000 4 1 0 2.149395 0.349374 0.000000 5 1 0 1.289099 -1.270798 0.000000 6 6 0 -1.227752 -0.198587 0.000000 7 1 0 -1.289077 -1.270820 0.000000 8 1 0 -2.149410 0.349328 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8045572 10.3479516 8.7044216 ********************************************************************** 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 -11.17270 -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 -- 0.39116 0.53009 0.58432 0.87934 0.90296 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02665 1.08344 1.12330 Alpha virt. eigenvalues -- 1.12845 1.30905 1.34491 1.38279 1.41030 Alpha virt. eigenvalues -- 1.56114 1.60759 1.73849 1.82609 2.07174 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05743 -0.86918 Beta occ. eigenvalues -- -0.74872 -0.64758 -0.59269 -0.52857 -0.50410 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27091 0.28821 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39227 0.53165 0.59059 0.88559 Beta virt. eigenvalues -- 0.90775 1.00469 1.03560 1.09278 1.10781 Beta virt. eigenvalues -- 1.11226 1.13331 1.31475 1.35480 1.38385 Beta virt. eigenvalues -- 1.41728 1.56672 1.61115 1.74686 1.86432 Beta virt. eigenvalues -- 2.06959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309716 0.398676 0.386980 -0.045912 -0.051652 0.386978 2 H 0.398676 0.444076 -0.036120 -0.001180 0.001809 -0.036116 3 C 0.386980 -0.036120 5.343558 0.389382 0.392795 -0.089375 4 H -0.045912 -0.001180 0.389382 0.463657 -0.020251 0.002232 5 H -0.051652 0.001809 0.392795 -0.020251 0.465851 0.001490 6 C 0.386978 -0.036116 -0.089375 0.002232 0.001490 5.343557 7 H -0.051653 0.001809 0.001490 0.000019 0.001594 0.392794 8 H -0.045909 -0.001180 0.002232 -0.000043 0.000019 0.389381 7 8 1 C -0.051653 -0.045909 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 0.392794 0.389381 7 H 0.465857 -0.020252 8 H -0.020252 0.463654 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881551 0.015427 -0.008405 0.002571 0.002704 -0.008406 2 H 0.015427 0.050424 -0.004160 0.000210 -0.000001 -0.004159 3 C -0.008405 -0.004160 1.159771 -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 -0.072382 0.000024 6 C -0.008406 -0.004159 -0.030199 -0.000020 0.000024 1.159789 7 H 0.002704 -0.000001 0.000024 -0.000010 -0.000069 -0.018445 8 H 0.002570 0.000210 -0.000020 0.000005 -0.000010 -0.018094 7 8 1 C 0.002704 0.002570 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 -0.072385 0.002513 8 H 0.002513 -0.074770 Mulliken charges and spin densities: 1 2 1 C -0.287223 -0.872387 2 H 0.228225 0.057950 3 C -0.390941 1.080473 4 H 0.212097 -0.087595 5 H 0.208343 -0.085666 6 C -0.390941 1.080489 7 H 0.208341 -0.085668 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 -0.058998 -0.814437 3 C 0.029499 0.907212 6 C 0.029499 0.907226 Electronic spatial extent (au): = 179.1795 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= -17.7674 YY= -17.6641 ZZ= -22.3677 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4990 YY= 1.6023 ZZ= -3.1013 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.4371 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.9630 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0199 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9655 YYYY= -45.4747 ZZZZ= -23.3134 XXXY= -0.0005 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6784 XXZZ= -35.6079 YYZZ= -13.2323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 6.502545560720D+01 E-N=-3.990507713469D+02 KE= 1.155873242381D+02 Symmetry A' KE= 1.124351618537D+02 Symmetry A" KE= 3.152162384417D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16278 -183.00001 -65.29895 -61.04223 2 H(1) 0.01482 66.26206 23.64395 22.10264 3 C(13) 0.18468 207.61512 74.08224 69.25295 4 H(1) -0.02193 -98.03765 -34.98227 -32.70184 5 H(1) -0.02146 -95.93860 -34.23328 -32.00167 6 C(13) 0.18468 207.61938 74.08376 69.25437 7 H(1) -0.02146 -95.94074 -34.23404 -32.00239 8 H(1) -0.02193 -98.03855 -34.98259 -32.70214 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260088 0.218554 -0.478641 2 Atom 0.042089 -0.037916 -0.004173 3 Atom -0.367593 -0.365499 0.733093 4 Atom 0.032166 -0.022620 -0.009546 5 Atom -0.055477 0.067068 -0.011591 6 Atom -0.367601 -0.365504 0.733105 7 Atom -0.055477 0.067069 -0.011591 8 Atom 0.032171 -0.022625 -0.009546 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom -0.000001 0.000000 0.000000 3 Atom 0.014898 0.000000 0.000000 4 Atom 0.063095 0.000000 0.000000 5 Atom -0.003677 0.000000 0.000000 6 Atom -0.014897 0.000000 0.000000 7 Atom 0.003674 0.000000 0.000000 8 Atom -0.063095 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4786 -64.229 -22.919 -21.425 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2186 29.328 10.465 9.783 0.0000 1.0000 0.0000 Bcc 0.2601 34.901 12.454 11.642 1.0000 0.0000 0.0000 Baa -0.0379 -20.230 -7.219 -6.748 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0042 -2.227 -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 -51.191 -18.266 -17.076 0.7315 -0.6819 0.0000 3 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.6819 0.7315 0.0000 Bcc 0.7331 98.374 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.0640 -34.154 -12.187 -11.392 -0.5485 0.8361 0.0000 4 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8361 0.5485 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 0.0300 0.0000 5 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 -0.3815 -51.192 -18.266 -17.076 0.7315 0.6818 0.0000 6 C(13) Bbb -0.3516 -47.184 -16.836 -15.739 -0.6818 0.7315 0.0000 Bcc 0.7331 98.376 35.103 32.815 0.0000 0.0000 1.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 -0.0299 0.0000 7 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.844 12.790 11.956 0.0299 0.9996 0.0000 Baa -0.0640 -34.155 -12.187 -11.393 0.5485 0.8362 0.0000 8 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.248 14.005 13.092 0.8362 -0.5485 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|UHF|3-21G|C3H5(2)|HS3911|10-Mar-20 14|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,2|C,-2. 2289637897,1.5498922112,0.|H,-3.3046020892,1.5509634419,0.|C,-1.579145 3601,2.7770017551,0.|H,-2.1261872674,3.6991870092,0.|H,-0.5068622449,2 .8372972192,0.|C,-1.5815504533,0.321502705,0.|H,-0.509377536,0.2591221 702,0.|H,-2.1303721693,-0.5996158718,0.||Version=EM64W-G09RevD.01|Stat e=2-A"|HF=-115.8230401|S2=0.974663|S2-1=0.|S2A=0.758974|RMSD=1.314e-00 9|RMSF=2.945e-005|Dipole=-0.0114718,0.0000107,0.|Quadrupole=1.1912852, 1.1144787,-2.3057638,-0.0000949,0.,0.|PG=CS [SG(C3H5)]||@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 18:15:12 2014.