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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Allyl\MS_15_hexadiene_allyl_react.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- MS_15_hexadiene_allyl_react --------------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C 2.48265 -1.6351 -0.53789 C 3.18019 -0.42735 -0.53789 C 2.48253 0.78116 -0.53909 H 3.01751 -2.56183 -0.53661 H 4.27987 -0.42727 -0.53726 H 3.01758 1.70778 -0.53915 H 1.41253 0.78121 -0.53995 H 1.41265 -1.63494 -0.53917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 estimate D2E/DX2 ! ! R2 R(1,4) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3954 estimate D2E/DX2 ! ! R5 R(2,5) 1.0997 estimate D2E/DX2 ! ! R6 R(3,6) 1.07 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9942 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0128 estimate D2E/DX2 ! ! A6 A(3,2,5) 119.993 estimate D2E/DX2 ! ! A7 A(2,3,6) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,3,7) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -179.9777 estimate D2E/DX2 ! ! D2 D(4,1,2,5) 0.041 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.0223 estimate D2E/DX2 ! ! D4 D(8,1,2,5) -179.959 estimate D2E/DX2 ! ! D5 D(1,2,3,6) -179.9964 estimate D2E/DX2 ! ! D6 D(1,2,3,7) 0.0036 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0151 estimate D2E/DX2 ! ! D8 D(5,2,3,7) 179.9849 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 2.482649 -1.635101 -0.537894 2 6 0 3.180187 -0.427350 -0.537894 3 6 0 2.482533 0.781159 -0.539093 4 1 0 3.017508 -2.561828 -0.536614 5 1 0 4.279867 -0.427270 -0.537260 6 1 0 3.017578 1.707780 -0.539150 7 1 0 1.412533 0.781211 -0.539954 8 1 0 1.412649 -1.634940 -0.539173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394712 0.000000 3 C 2.416260 1.395427 0.000000 4 H 1.070000 2.140669 3.385523 0.000000 5 H 2.165375 1.099680 2.165806 2.479897 0.000000 6 H 3.385411 2.141313 1.070000 4.269609 2.480285 7 H 2.642672 2.141313 1.070000 3.708351 3.111597 8 H 1.070000 2.140669 2.642383 1.853294 3.111174 6 7 8 6 H 0.000000 7 H 1.853294 0.000000 8 H 3.708042 2.416151 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 -1.207996 -0.213692 0.000002 2 6 0 -0.000333 0.483998 -0.000014 3 6 0 1.208264 -0.213504 -0.000029 4 1 0 -2.134791 0.321051 -0.000346 5 1 0 -0.000392 1.583678 0.000296 6 1 0 2.134818 0.321658 0.000016 7 1 0 1.208452 -1.283504 -0.000086 8 1 0 -1.207700 -1.283692 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 50.7403876 10.7167811 8.8480099 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0612251290 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.821248174 A.U. after 15 cycles Convg = 0.4135D-08 -V/T = 2.0023 = 0.0000 = 0.0000 = 0.5000 = 0.9814 S= 0.6097 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9814, after 0.7595 ********************************************************************** 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 -- -11.17177 -11.17149 -11.16809 -1.07248 -0.94084 Alpha occ. eigenvalues -- -0.75438 -0.65765 -0.60059 -0.53281 -0.51444 Alpha occ. eigenvalues -- -0.45980 -0.33512 Alpha virt. eigenvalues -- 0.22898 0.28267 0.30015 0.33299 0.38289 Alpha virt. eigenvalues -- 0.38809 0.52293 0.57472 0.89784 0.90044 Alpha virt. eigenvalues -- 0.94329 1.00592 1.02211 1.07836 1.11960 Alpha virt. eigenvalues -- 1.12339 1.30984 1.34786 1.37130 1.40858 Alpha virt. eigenvalues -- 1.58921 1.60025 1.74108 1.83671 2.06384 Beta occ. eigenvalues -- -11.18346 -11.15205 -11.15177 -1.05681 -0.86467 Beta occ. eigenvalues -- -0.74702 -0.64691 -0.58962 -0.52211 -0.51141 Beta occ. eigenvalues -- -0.40630 Beta virt. eigenvalues -- 0.13374 0.26570 0.28728 0.31036 0.35275 Beta virt. eigenvalues -- 0.39012 0.39325 0.52430 0.58044 0.90379 Beta virt. eigenvalues -- 0.90533 1.00575 1.03200 1.08631 1.10355 Beta virt. eigenvalues -- 1.11421 1.12853 1.31164 1.35856 1.37593 Beta virt. eigenvalues -- 1.41515 1.59555 1.60415 1.75070 1.87570 Beta virt. eigenvalues -- 2.06017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.358168 0.381847 -0.104610 0.388974 -0.031672 0.002721 2 C 0.381847 5.328167 0.381674 -0.047704 0.396290 -0.047651 3 C -0.104610 0.381674 5.358411 0.002723 -0.031640 0.388915 4 H 0.388974 -0.047704 0.002723 0.463620 -0.000966 -0.000051 5 H -0.031672 0.396290 -0.031640 -0.000966 0.438998 -0.000959 6 H 0.002721 -0.047651 0.388915 -0.000051 -0.000959 0.463651 7 H 0.001354 -0.052824 0.395185 0.000040 0.001573 -0.017910 8 H 0.395254 -0.052875 0.001336 -0.017896 0.001576 0.000041 7 8 1 C 0.001354 0.395254 2 C -0.052824 -0.052875 3 C 0.395185 0.001336 4 H 0.000040 -0.017896 5 H 0.001573 0.001576 6 H -0.017910 0.000041 7 H 0.459988 0.001777 8 H 0.001777 0.459954 Mulliken atomic charges: 1 1 C -0.392035 2 C -0.286925 3 C -0.391994 4 H 0.211261 5 H 0.226800 6 H 0.211243 7 H 0.210817 8 H 0.210834 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030060 2 C -0.060125 3 C 0.030065 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.165369 -0.007204 -0.034552 -0.018191 -0.003432 -0.000013 2 C -0.007204 -0.891171 -0.007266 0.003037 0.014747 0.003034 3 C -0.034552 -0.007266 1.166793 -0.000013 -0.003435 -0.018217 4 H -0.018191 0.003037 -0.000013 -0.075047 0.000212 0.000006 5 H -0.003432 0.014747 -0.003435 0.000212 0.051312 0.000212 6 H -0.000013 0.003034 -0.018217 0.000006 0.000212 -0.075128 7 H 0.000127 0.002836 -0.018892 -0.000018 -0.000009 0.002214 8 H -0.018867 0.002838 0.000125 0.002210 -0.000009 -0.000018 7 8 1 C 0.000127 -0.018867 2 C 0.002836 0.002838 3 C -0.018892 0.000125 4 H -0.000018 0.002210 5 H -0.000009 -0.000009 6 H 0.002214 -0.000018 7 H -0.072577 0.000010 8 H 0.000010 -0.072492 Mulliken atomic spin densities: 1 1 C 1.083236 2 C -0.879150 3 C 1.084542 4 H -0.087805 5 H 0.059599 6 H -0.087910 7 H -0.086309 8 H -0.086203 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 177.0514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0298 Z= 0.0002 Tot= 0.0298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0859 YY= -17.4640 ZZ= -22.4151 XY= -0.0002 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2357 YY= 1.8577 ZZ= -3.0934 XY= -0.0002 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= -0.3455 ZZZ= 0.0003 XYY= 0.0005 XXY= 1.1334 XXZ= -0.0009 XZZ= -0.0005 YZZ= -0.0254 YYZ= 0.0015 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.2407 YYYY= -46.6902 ZZZZ= -23.3848 XXXY= 0.0010 XXXZ= 0.0033 YYYX= -0.0015 YYYZ= 0.0007 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -34.6310 XXZZ= -34.6784 YYZZ= -13.6706 XXYZ= -0.0012 YYXZ= -0.0006 ZZXY= 0.0003 N-N= 6.506122512897D+01 E-N=-5.940073413071D+02 KE= 1.726669442620D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18554 208.58750 74.42920 69.57730 2 C(13) -0.16653 -187.20790 -66.80043 -62.44583 3 C(13) 0.18583 208.91330 74.54546 69.68598 4 H(1) -0.02196 -98.17928 -35.03281 -32.74908 5 H(1) 0.01525 68.18122 24.32875 22.74281 6 H(1) -0.02199 -98.29123 -35.07275 -32.78643 7 H(1) -0.02174 -97.18790 -34.67906 -32.41839 8 H(1) -0.02172 -97.07365 -34.63829 -32.38028 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.365458 -0.370751 0.736208 2 Atom 0.255070 0.227110 -0.482180 3 Atom -0.365922 -0.371220 0.737142 4 Atom 0.033512 -0.024105 -0.009407 5 Atom 0.039774 -0.037353 -0.002421 6 Atom 0.033515 -0.024089 -0.009426 7 Atom -0.055208 0.067023 -0.011815 8 Atom -0.055103 0.066904 -0.011801 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014004 -0.000198 0.000361 2 Atom 0.000075 -0.000007 0.000127 3 Atom 0.013946 0.000020 -0.000065 4 Atom -0.063429 0.000029 -0.000007 5 Atom -0.000011 -0.000001 -0.000016 6 Atom 0.063531 0.000004 0.000000 7 Atom 0.003650 0.000001 0.000001 8 Atom -0.003706 -0.000009 -0.000026 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3824 -51.308 -18.308 -17.115 0.6381 0.7700 -0.0001 1 C(13) Bbb -0.3539 -47.484 -16.943 -15.839 0.7700 -0.6381 0.0004 Bcc 0.7362 98.792 35.251 32.954 -0.0002 0.0003 1.0000 Baa -0.4822 -64.704 -23.088 -21.583 0.0000 -0.0002 1.0000 2 C(13) Bbb 0.2271 30.476 10.875 10.166 -0.0027 1.0000 0.0002 Bcc 0.2551 34.228 12.213 11.417 1.0000 0.0027 0.0000 Baa -0.3828 -51.364 -18.328 -17.133 -0.6377 0.7703 0.0001 3 C(13) Bbb -0.3544 -47.554 -16.968 -15.862 0.7703 0.6377 0.0000 Bcc 0.7371 98.917 35.296 32.995 0.0000 -0.0001 1.0000 Baa -0.0650 -34.661 -12.368 -11.562 0.5415 0.8407 -0.0002 4 H(1) Bbb -0.0094 -5.019 -1.791 -1.674 -0.0002 0.0003 1.0000 Bcc 0.0744 39.679 14.159 13.236 0.8407 -0.5415 0.0003 Baa -0.0374 -19.930 -7.111 -6.648 0.0001 1.0000 0.0004 5 H(1) Bbb -0.0024 -1.292 -0.461 -0.431 0.0000 -0.0004 1.0000 Bcc 0.0398 21.221 7.572 7.079 1.0000 -0.0001 0.0000 Baa -0.0650 -34.703 -12.383 -11.576 -0.5418 0.8405 0.0000 6 H(1) Bbb -0.0094 -5.029 -1.795 -1.678 0.0000 -0.0001 1.0000 Bcc 0.0745 39.733 14.178 13.253 0.8405 0.5418 0.0000 Baa -0.0553 -29.515 -10.532 -9.845 0.9996 -0.0298 0.0000 7 H(1) Bbb -0.0118 -6.304 -2.249 -2.103 0.0000 0.0000 1.0000 Bcc 0.0671 35.819 12.781 11.948 0.0298 0.9996 0.0000 Baa -0.0552 -29.460 -10.512 -9.827 0.9995 0.0303 0.0002 8 H(1) Bbb -0.0118 -6.296 -2.247 -2.100 -0.0002 0.0003 1.0000 Bcc 0.0670 35.757 12.759 11.927 -0.0303 0.9995 -0.0003 --------------------------------------------------------------------------------- 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 0.015731477 0.002815123 0.000015883 2 6 -0.002540851 0.000373273 -0.000034827 3 6 0.015920241 -0.003148094 0.000012140 4 1 -0.003450831 -0.004100677 -0.000011662 5 1 -0.018315383 -0.000003574 0.000012519 6 1 -0.003435105 0.004087176 -0.000006152 7 1 -0.001953181 0.003159935 -0.000000697 8 1 -0.001956367 -0.003183161 0.000012797 ------------------------------------------------------------------- Cartesian Forces: Max 0.018315383 RMS 0.006277633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018315373 RMS 0.006125248 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 --- 0.02149 0.02149 0.02154 0.02159 0.02159 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.33718 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.46387 0.46508 RFO step: Lambda=-3.64721977D-03 EMin= 2.14924760D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05359681 RMS(Int)= 0.00078933 Iteration 2 RMS(Cart)= 0.00101515 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.00129 0.00000 -0.00276 -0.00276 2.63286 R2 2.02201 0.00183 0.00000 0.00486 0.00486 2.02687 R3 2.02201 0.00196 0.00000 0.00520 0.00520 2.02721 R4 2.63697 -0.00172 0.00000 -0.00367 -0.00367 2.63331 R5 2.07809 -0.01832 0.00000 -0.05374 -0.05374 2.02436 R6 2.02201 0.00182 0.00000 0.00485 0.00485 2.02685 R7 2.02201 0.00195 0.00000 0.00520 0.00520 2.02720 A1 2.09440 0.00465 0.00000 0.02839 0.02839 2.12279 A2 2.09440 0.00090 0.00000 0.00547 0.00547 2.09987 A3 2.09440 -0.00554 0.00000 -0.03386 -0.03386 2.06053 A4 2.09429 0.01713 0.00000 0.07661 0.07661 2.17090 A5 2.09462 -0.00857 0.00000 -0.03832 -0.03832 2.05630 A6 2.09427 -0.00856 0.00000 -0.03829 -0.03829 2.05598 A7 2.09440 0.00464 0.00000 0.02833 0.02833 2.12272 A8 2.09440 0.00088 0.00000 0.00536 0.00536 2.09975 A9 2.09440 -0.00551 0.00000 -0.03368 -0.03368 2.06071 D1 -3.14120 0.00000 0.00000 -0.00017 -0.00017 -3.14137 D2 0.00072 -0.00001 0.00000 -0.00055 -0.00055 0.00016 D3 0.00039 -0.00001 0.00000 -0.00025 -0.00025 0.00013 D4 -3.14088 -0.00002 0.00000 -0.00064 -0.00064 -3.14152 D5 -3.14153 0.00000 0.00000 -0.00015 -0.00015 3.14150 D6 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D7 -0.00026 0.00001 0.00000 0.00024 0.00024 -0.00003 D8 3.14133 0.00001 0.00000 0.00028 0.00028 -3.14157 Item Value Threshold Converged? Maximum Force 0.018315 0.000450 NO RMS Force 0.006125 0.000300 NO Maximum Displacement 0.134820 0.001800 NO RMS Displacement 0.053286 0.001200 NO Predicted change in Energy=-1.852356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495822 -1.659461 -0.537904 2 6 0 3.145871 -0.427152 -0.538016 3 6 0 2.495871 0.805447 -0.539161 4 1 0 3.041182 -2.583035 -0.536796 5 1 0 4.217113 -0.427051 -0.537105 6 1 0 3.041408 1.728910 -0.539116 7 1 0 1.424145 0.852286 -0.540077 8 1 0 1.424092 -1.706284 -0.538857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393251 0.000000 3 C 2.464908 1.393485 0.000000 4 H 1.072571 2.158424 3.432081 0.000000 5 H 2.116998 1.071243 2.117010 2.455827 0.000000 6 H 3.432014 2.158591 1.072564 4.311946 2.455698 7 H 2.730818 2.145066 1.072749 3.796874 3.072033 8 H 1.072753 2.144925 2.730843 1.839478 3.072037 6 7 8 6 H 0.000000 7 H 1.839568 0.000000 8 H 3.796876 2.558570 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 -1.232413 -0.198649 0.000004 2 6 0 -0.000093 0.451379 0.000032 3 6 0 1.232495 -0.198642 -0.000009 4 1 0 -2.155979 0.346726 -0.000167 5 1 0 0.000026 1.522622 0.000030 6 1 0 2.155966 0.346879 -0.000066 7 1 0 1.279316 -1.270370 -0.000026 8 1 0 -1.279254 -1.270379 0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8053829 10.2881234 8.6620705 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9134983574 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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 = 0.9802 S= 0.6092 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.822939725 A.U. after 12 cycles Convg = 0.4350D-08 -V/T = 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9794 S= 0.6088 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9794, after 0.7593 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.001572153 0.005680543 -0.000000221 2 6 -0.003923438 0.000135512 0.000000582 3 6 0.001622289 -0.005818009 0.000002510 4 1 -0.000363327 0.000441362 -0.000005245 5 1 0.003290150 -0.000016492 0.000004249 6 1 -0.000369478 -0.000436065 -0.000001800 7 1 -0.000914479 0.001605727 -0.000001784 8 1 -0.000913869 -0.001592579 0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.005818009 RMS 0.002090634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004269482 RMS 0.001630804 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= -1.69D-03 DEPred=-1.85D-03 R= 9.13D-01 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D-01 3.7665D-01 Trust test= 9.13D-01 RLast= 1.26D-01 DXMaxT set to 3.77D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02154 0.02159 0.02159 Eigenvalues --- 0.14636 0.16000 0.16000 0.16000 0.16466 Eigenvalues --- 0.22901 0.35479 0.37145 0.37230 0.37230 Eigenvalues --- 0.37699 0.46444 0.48380 RFO step: Lambda=-1.64335327D-04 EMin= 2.14924742D-02 Quartic linear search produced a step of -0.06439. Iteration 1 RMS(Cart)= 0.00631072 RMS(Int)= 0.00003710 Iteration 2 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00414 0.00018 -0.00863 -0.00846 2.62441 R2 2.02687 -0.00056 -0.00031 -0.00089 -0.00120 2.02567 R3 2.02721 0.00098 -0.00034 0.00304 0.00270 2.02991 R4 2.63331 -0.00427 0.00024 -0.00901 -0.00877 2.62453 R5 2.02436 0.00329 0.00346 0.00325 0.00671 2.03106 R6 2.02685 -0.00056 -0.00031 -0.00089 -0.00120 2.02566 R7 2.02720 0.00098 -0.00033 0.00304 0.00270 2.02991 A1 2.12279 -0.00093 -0.00183 -0.00232 -0.00414 2.11864 A2 2.09987 0.00204 -0.00035 0.01250 0.01214 2.11201 A3 2.06053 -0.00111 0.00218 -0.01018 -0.00800 2.05253 A4 2.17090 -0.00129 -0.00493 0.00292 -0.00202 2.16889 A5 2.05630 0.00063 0.00247 -0.00156 0.00091 2.05721 A6 2.05598 0.00066 0.00247 -0.00136 0.00111 2.05709 A7 2.12272 -0.00093 -0.00182 -0.00231 -0.00414 2.11858 A8 2.09975 0.00205 -0.00035 0.01256 0.01221 2.11196 A9 2.06071 -0.00112 0.00217 -0.01024 -0.00807 2.05264 D1 -3.14137 -0.00001 0.00001 -0.00023 -0.00022 3.14159 D2 0.00016 0.00000 0.00004 -0.00019 -0.00016 0.00001 D3 0.00013 0.00000 0.00002 -0.00013 -0.00011 0.00002 D4 -3.14152 0.00000 0.00004 -0.00009 -0.00005 -3.14157 D5 3.14150 0.00000 0.00001 0.00009 0.00010 -3.14158 D6 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00002 D7 -0.00003 0.00000 -0.00002 0.00005 0.00003 0.00000 D8 -3.14157 0.00000 -0.00002 -0.00002 -0.00004 3.14157 Item Value Threshold Converged? Maximum Force 0.004269 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.013917 0.001800 NO RMS Displacement 0.006312 0.001200 NO Predicted change in Energy=-9.028875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495155 -1.654793 -0.537878 2 6 0 3.144328 -0.427082 -0.537958 3 6 0 2.495230 0.800743 -0.539152 4 1 0 3.043105 -2.576095 -0.536931 5 1 0 4.219120 -0.427066 -0.537042 6 1 0 3.043312 1.721961 -0.539169 7 1 0 1.422666 0.859641 -0.540116 8 1 0 1.422587 -1.713648 -0.538785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388776 0.000000 3 C 2.455537 1.388843 0.000000 4 H 1.071936 2.151396 3.420995 0.000000 5 H 2.116452 1.074793 2.116439 2.449763 0.000000 6 H 3.420957 2.151416 1.071931 4.298056 2.449662 7 H 2.733609 2.149368 1.074181 3.798699 3.078276 8 H 1.074183 2.149336 2.733629 1.835728 3.078295 6 7 8 6 H 0.000000 7 H 1.835780 0.000000 8 H 3.798705 2.573290 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 -1.227757 -0.198675 -0.000002 2 6 0 -0.000023 0.450456 0.000000 3 6 0 1.227780 -0.198685 -0.000003 4 1 0 -2.149040 0.349306 0.000000 5 1 0 0.000030 1.525248 0.000009 6 1 0 2.149016 0.349366 0.000008 7 1 0 1.286642 -1.271251 0.000006 8 1 0 -1.286648 -1.271242 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7666943 10.3510999 8.7056930 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0273256815 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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 = 0.9782 S= 0.6082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823038007 A.U. after 11 cycles Convg = 0.3242D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9749 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9749, 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 -0.000125530 0.000680959 -0.000001380 2 6 -0.000620119 0.000039598 -0.000000714 3 6 -0.000108343 -0.000728058 -0.000000974 4 1 -0.000051461 -0.000269904 0.000000185 5 1 0.000576819 -0.000006788 0.000001190 6 1 -0.000057114 0.000276246 0.000000135 7 1 0.000192874 0.000277066 0.000000601 8 1 0.000192874 -0.000269119 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728058 RMS 0.000297126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000576820 RMS 0.000190458 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= -9.83D-05 DEPred=-9.03D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.60D-02 DXNew= 6.3345D-01 7.8067D-02 Trust test= 1.09D+00 RLast= 2.60D-02 DXMaxT set to 3.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02154 0.02159 0.02159 Eigenvalues --- 0.13052 0.16000 0.16000 0.16000 0.16622 Eigenvalues --- 0.22907 0.35111 0.37117 0.37230 0.37230 Eigenvalues --- 0.38105 0.46435 0.48707 RFO step: Lambda=-2.73598120D-06 EMin= 2.14924706D-02 Quartic linear search produced a step of 0.09520. Iteration 1 RMS(Cart)= 0.00133177 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62441 -0.00013 -0.00081 0.00035 -0.00046 2.62395 R2 2.02567 0.00021 -0.00011 0.00073 0.00062 2.02628 R3 2.02991 -0.00018 0.00026 -0.00072 -0.00046 2.02945 R4 2.62453 -0.00017 -0.00084 0.00028 -0.00055 2.62398 R5 2.03106 0.00058 0.00064 0.00107 0.00171 2.03277 R6 2.02566 0.00021 -0.00011 0.00074 0.00062 2.02628 R7 2.02991 -0.00018 0.00026 -0.00071 -0.00046 2.02945 A1 2.11864 0.00006 -0.00039 0.00087 0.00048 2.11912 A2 2.11201 0.00025 0.00116 0.00081 0.00196 2.11397 A3 2.05253 -0.00031 -0.00076 -0.00168 -0.00244 2.05009 A4 2.16889 0.00004 -0.00019 0.00074 0.00055 2.16944 A5 2.05721 -0.00002 0.00009 -0.00041 -0.00032 2.05688 A6 2.05709 -0.00001 0.00011 -0.00033 -0.00023 2.05687 A7 2.11858 0.00006 -0.00039 0.00091 0.00052 2.11910 A8 2.11196 0.00026 0.00116 0.00084 0.00200 2.11396 A9 2.05264 -0.00032 -0.00077 -0.00175 -0.00252 2.05012 D1 3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14158 D2 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 D3 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D4 -3.14157 0.00000 0.00000 -0.00003 -0.00004 3.14158 D5 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14158 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14157 0.00000 0.00000 0.00004 0.00003 -3.14158 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.004449 0.001800 NO RMS Displacement 0.001332 0.001200 NO Predicted change in Energy=-2.128330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495069 -1.654742 -0.537887 2 6 0 3.143784 -0.427065 -0.537968 3 6 0 2.495153 0.800677 -0.539164 4 1 0 3.043001 -2.576434 -0.536929 5 1 0 4.219479 -0.427095 -0.537034 6 1 0 3.043175 1.722314 -0.539162 7 1 0 1.422967 0.861995 -0.540114 8 1 0 1.422876 -1.715990 -0.538773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388533 0.000000 3 C 2.455420 1.388551 0.000000 4 H 1.072262 2.151731 3.421260 0.000000 5 H 2.116769 1.075695 2.116773 2.450256 0.000000 6 H 3.421248 2.151733 1.072261 4.298749 2.450236 7 H 2.735576 2.150091 1.073939 3.800963 3.079325 8 H 1.073940 2.150082 2.735578 1.834440 3.079324 6 7 8 6 H 0.000000 7 H 1.834455 0.000000 8 H 3.800961 2.577985 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 -1.227706 -0.198607 0.000001 2 6 0 -0.000006 0.450065 0.000002 3 6 0 1.227713 -0.198609 0.000001 4 1 0 -2.149379 0.349358 -0.000006 5 1 0 0.000001 1.525761 -0.000005 6 1 0 2.149370 0.349380 -0.000008 7 1 0 1.288994 -1.270798 -0.000003 8 1 0 -1.288991 -1.270797 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7997023 10.3486109 8.7047656 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0259335169 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (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 = 0.9748 S= 0.6067 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823040096 A.U. after 9 cycles Convg = 0.8418D-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 0.000009708 0.000020607 0.000000377 2 6 0.000100241 0.000009248 0.000000701 3 6 0.000016681 -0.000032887 0.000000531 4 1 -0.000006679 -0.000000451 -0.000000181 5 1 -0.000088326 -0.000000787 -0.000000549 6 1 -0.000008672 0.000002386 -0.000000256 7 1 -0.000011708 0.000012687 -0.000000314 8 1 -0.000011244 -0.000010802 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100241 RMS 0.000029214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088326 RMS 0.000019586 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.09D-06 DEPred=-2.13D-06 R= 9.82D-01 SS= 1.41D+00 RLast= 5.07D-03 DXNew= 6.3345D-01 1.5220D-02 Trust test= 9.82D-01 RLast= 5.07D-03 DXMaxT set to 3.77D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02149 0.02149 0.02154 0.02159 0.02159 Eigenvalues --- 0.12400 0.16000 0.16000 0.16000 0.16610 Eigenvalues --- 0.22958 0.37064 0.37230 0.37230 0.37493 Eigenvalues --- 0.38244 0.46422 0.48607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.59952682D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98518 0.01482 Iteration 1 RMS(Cart)= 0.00004661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62395 0.00000 0.00001 -0.00003 -0.00002 2.62393 R2 2.02628 0.00000 -0.00001 0.00001 0.00000 2.02628 R3 2.02945 0.00001 0.00001 0.00002 0.00003 2.02948 R4 2.62398 -0.00001 0.00001 -0.00005 -0.00004 2.62394 R5 2.03277 -0.00009 -0.00003 -0.00022 -0.00024 2.03253 R6 2.02628 0.00000 -0.00001 0.00001 0.00000 2.02628 R7 2.02945 0.00001 0.00001 0.00002 0.00003 2.02948 A1 2.11912 0.00000 -0.00001 0.00002 0.00001 2.11913 A2 2.11397 0.00001 -0.00003 0.00011 0.00008 2.11406 A3 2.05009 -0.00001 0.00004 -0.00013 -0.00009 2.05000 A4 2.16944 -0.00002 -0.00001 -0.00006 -0.00006 2.16937 A5 2.05688 0.00001 0.00000 0.00002 0.00003 2.05691 A6 2.05687 0.00001 0.00000 0.00003 0.00004 2.05690 A7 2.11910 0.00000 -0.00001 0.00003 0.00002 2.11912 A8 2.11396 0.00001 -0.00003 0.00012 0.00009 2.11405 A9 2.05012 -0.00001 0.00004 -0.00015 -0.00011 2.05001 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 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 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D5 3.14158 0.00000 0.00000 0.00002 0.00002 -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 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.431856D-08 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(1,4) 1.0723 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3886 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0757 -DE/DX = -0.0001 ! ! R6 R(3,6) 1.0723 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4168 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1217 -DE/DX = 0.0 ! ! A3 A(4,1,8) 117.4615 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.2996 -DE/DX = 0.0 ! ! A5 A(1,2,5) 117.8507 -DE/DX = 0.0 ! ! A6 A(3,2,5) 117.8497 -DE/DX = 0.0 ! ! A7 A(2,3,6) 121.4155 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.1212 -DE/DX = 0.0 ! ! A9 A(6,3,7) 117.4632 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0005 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -180.0008 -DE/DX = 0.0 ! ! D5 D(1,2,3,6) -180.0006 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 0.0002 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,7) 180.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495069 -1.654742 -0.537887 2 6 0 3.143784 -0.427065 -0.537968 3 6 0 2.495153 0.800677 -0.539164 4 1 0 3.043001 -2.576434 -0.536929 5 1 0 4.219479 -0.427095 -0.537034 6 1 0 3.043175 1.722314 -0.539162 7 1 0 1.422967 0.861995 -0.540114 8 1 0 1.422876 -1.715990 -0.538773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388533 0.000000 3 C 2.455420 1.388551 0.000000 4 H 1.072262 2.151731 3.421260 0.000000 5 H 2.116769 1.075695 2.116773 2.450256 0.000000 6 H 3.421248 2.151733 1.072261 4.298749 2.450236 7 H 2.735576 2.150091 1.073939 3.800963 3.079325 8 H 1.073940 2.150082 2.735578 1.834440 3.079324 6 7 8 6 H 0.000000 7 H 1.834455 0.000000 8 H 3.800961 2.577985 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 -1.227706 -0.198607 0.000001 2 6 0 -0.000006 0.450065 0.000002 3 6 0 1.227713 -0.198609 0.000001 4 1 0 -2.149379 0.349358 -0.000006 5 1 0 0.000001 1.525761 -0.000005 6 1 0 2.149370 0.349380 -0.000008 7 1 0 1.288994 -1.270798 -0.000003 8 1 0 -1.288991 -1.270797 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7997023 10.3486109 8.7047656 ********************************************************************** 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 -11.16515 -1.07194 -0.94488 Alpha occ. eigenvalues -- -0.75872 -0.65682 -0.60321 -0.54001 -0.50759 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28171 0.30865 0.32956 0.37780 Alpha virt. eigenvalues -- 0.39116 0.53007 0.58431 0.87938 0.90294 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02665 1.08344 1.12329 Alpha virt. eigenvalues -- 1.12844 1.30906 1.34491 1.38278 1.41030 Alpha virt. eigenvalues -- 1.56120 1.60756 1.73852 1.82611 2.07173 Beta occ. eigenvalues -- -11.18026 -11.15335 -11.15309 -1.05743 -0.86917 Beta occ. eigenvalues -- -0.74871 -0.64757 -0.59270 -0.52855 -0.50412 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27091 0.28820 0.31853 0.34898 Beta virt. eigenvalues -- 0.38797 0.39227 0.53163 0.59058 0.88563 Beta virt. eigenvalues -- 0.90773 1.00469 1.03560 1.09279 1.10781 Beta virt. eigenvalues -- 1.11226 1.13330 1.31474 1.35481 1.38383 Beta virt. eigenvalues -- 1.41727 1.56678 1.61112 1.74690 1.86434 Beta virt. eigenvalues -- 2.06958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343578 0.386972 -0.089402 0.389380 -0.036111 0.002232 2 C 0.386972 5.309749 0.386964 -0.045916 0.398674 -0.045917 3 C -0.089402 0.386964 5.343589 0.002232 -0.036111 0.389380 4 H 0.389380 -0.045916 0.002232 0.463667 -0.001180 -0.000043 5 H -0.036111 0.398674 -0.036111 -0.001180 0.444071 -0.001180 6 H 0.002232 -0.045917 0.389380 -0.000043 -0.001180 0.463667 7 H 0.001491 -0.051654 0.392802 0.000019 0.001809 -0.020246 8 H 0.392803 -0.051655 0.001490 -0.020247 0.001809 0.000019 7 8 1 C 0.001491 0.392803 2 C -0.051654 -0.051655 3 C 0.392802 0.001490 4 H 0.000019 -0.020247 5 H 0.001809 0.001809 6 H -0.020246 0.000019 7 H 0.465829 0.001594 8 H 0.001594 0.465832 Mulliken atomic charges: 1 1 C -0.390943 2 C -0.287217 3 C -0.390944 4 H 0.212088 5 H 0.228219 6 H 0.212088 7 H 0.208355 8 H 0.208354 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029498 2 C -0.058998 3 C 0.029499 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159759 -0.008405 -0.030208 -0.018092 -0.004158 -0.000020 2 C -0.008405 -0.881533 -0.008407 0.002571 0.015425 0.002571 3 C -0.030208 -0.008407 1.159795 -0.000020 -0.004158 -0.018093 4 H -0.018092 0.002571 -0.000020 -0.074773 0.000210 0.000005 5 H -0.004158 0.015425 -0.004158 0.000210 0.050425 0.000210 6 H -0.000020 0.002571 -0.018093 0.000005 0.000210 -0.074775 7 H 0.000024 0.002704 -0.018446 -0.000010 -0.000001 0.002512 8 H -0.018445 0.002704 0.000024 0.002512 -0.000001 -0.000010 7 8 1 C 0.000024 -0.018445 2 C 0.002704 0.002704 3 C -0.018446 0.000024 4 H -0.000010 0.002512 5 H -0.000001 -0.000001 6 H 0.002512 -0.000010 7 H -0.072380 -0.000069 8 H -0.000069 -0.072378 Mulliken atomic spin densities: 1 1 C 1.080455 2 C -0.872370 3 C 1.080487 4 H -0.087597 5 H 0.057951 6 H -0.087599 7 H -0.085665 8 H -0.085662 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0291 Z= 0.0000 Tot= 0.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7681 YY= -17.6637 ZZ= -22.3678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4984 YY= 1.6028 ZZ= -3.1013 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.4372 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.9632 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0197 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9615 YYYY= -45.4755 ZZZZ= -23.3134 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6774 XXZZ= -35.6065 YYZZ= -13.2327 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502593351692D+01 E-N=-5.939297488280D+02 KE= 1.727141811598D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18467 207.60986 74.08036 69.25120 2 C(13) -0.16278 -182.99780 -65.29816 -61.04149 3 C(13) 0.18468 207.61778 74.08318 69.25384 4 H(1) -0.02193 -98.03846 -34.98256 -32.70211 5 H(1) 0.01482 66.26360 23.64450 22.10316 6 H(1) -0.02193 -98.04133 -34.98358 -32.70307 7 H(1) -0.02146 -95.93913 -34.23347 -32.00185 8 H(1) -0.02146 -95.93616 -34.23240 -32.00086 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367581 -0.365504 0.733085 2 Atom 0.260075 0.218554 -0.478629 3 Atom -0.367591 -0.365517 0.733108 4 Atom 0.032165 -0.022617 -0.009547 5 Atom 0.042082 -0.037912 -0.004170 6 Atom 0.032162 -0.022615 -0.009548 7 Atom -0.055481 0.067070 -0.011589 8 Atom -0.055478 0.067067 -0.011589 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014902 -0.000006 -0.000002 2 Atom 0.000002 0.000000 -0.000003 3 Atom 0.014900 0.000006 0.000000 4 Atom -0.063094 0.000000 -0.000001 5 Atom -0.000001 0.000000 0.000000 6 Atom 0.063097 -0.000001 -0.000001 7 Atom -0.003669 0.000000 0.000000 8 Atom 0.003670 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.191 -18.266 -17.075 0.7313 0.6821 0.0000 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 -0.6821 0.7313 0.0000 Bcc 0.7331 98.373 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.4786 -64.227 -22.918 -21.424 0.0000 0.0000 1.0000 2 C(13) Bbb 0.2186 29.328 10.465 9.783 0.0000 1.0000 0.0000 Bcc 0.2601 34.900 12.453 11.641 1.0000 0.0000 0.0000 Baa -0.3815 -51.192 -18.267 -17.076 0.7312 -0.6821 0.0000 3 C(13) Bbb -0.3516 -47.184 -16.836 -15.739 0.6821 0.7312 0.0000 Bcc 0.7331 98.376 35.103 32.815 0.0000 0.0000 1.0000 Baa -0.0640 -34.152 -12.186 -11.392 0.5485 0.8361 0.0000 4 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.246 14.004 13.091 0.8361 -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 -2.225 -0.794 -0.742 0.0000 0.0000 1.0000 Bcc 0.0421 22.453 8.012 7.490 1.0000 0.0000 0.0000 Baa -0.0640 -34.154 -12.187 -11.392 -0.5486 0.8361 0.0000 6 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.248 14.005 13.092 0.8361 0.5486 0.0000 Baa -0.0556 -29.661 -10.584 -9.894 0.9996 0.0299 0.0000 7 H(1) Bbb -0.0116 -6.184 -2.206 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.844 12.790 11.956 -0.0299 0.9996 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 -0.0299 0.0000 8 H(1) Bbb -0.0116 -6.183 -2.206 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 0.0299 0.9996 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP69|FOpt|UHF|3-21G|C3H5(2)|MTS110|23-Oct-2012|0||# opt hf/3-21g geom=connectivity||MS_15_hexadiene_allyl_react||0,2|C,2.4950 68528,-1.6547424735,-0.5378870937|C,3.1437839628,-0.427064847,-0.53796 77532|C,2.4951532144,0.8006768742,-0.5391637184|H,3.0430009043,-2.5764 339289,-0.5369292085|H,4.2194788869,-0.4270953698,-0.5370338755|H,3.04 31746836,1.7223144218,-0.5391615257|H,1.4229665434,0.861995299,-0.5401 143395|H,1.4228763165,-1.7159897758,-0.5387732455||Version=EM64W-G09Re vC.01|State=2-A|HF=-115.8230401|S2=0.974653|S2-1=0.|S2A=0.758973|RMSD= 8.418e-009|RMSF=2.921e-005|Dipole=0.0114495,0.,0.00002|Quadrupole=1.19 16587,1.1140448,-2.3057035,0.0000325,0.0030147,-0.0017748|PG=C01 [X(C3 H5)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 15:43:46 2012.