Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_CH2CHCH2_OPT_321G.chk Default route: MaxDisk=10GB ---------------------------- # hf/3-21g geom=connectivity ---------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --------- Allyl OPT --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.82193 1.65574 0. H -1.89193 1.65574 0. C -0.12123 0.44209 0. C -0.12123 2.86939 0. H 0.94877 2.86939 0. H -0.65623 3.79603 0. H 0.94877 0.44209 0. H -0.65623 -0.48456 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821935 1.655738 0.000000 2 1 0 -1.891935 1.655738 0.000000 3 6 0 -0.121235 0.442090 0.000000 4 6 0 -0.121235 2.869386 0.000000 5 1 0 0.948765 2.869386 0.000000 6 1 0 -0.656235 3.796033 0.000000 7 1 0 0.948765 0.442090 0.000000 8 1 0 -0.656235 -0.484558 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 C 1.401400 2.146700 2.427296 0.000000 5 H 2.146700 3.089097 2.652671 1.070000 0.000000 6 H 2.146700 2.471400 3.396345 1.070000 1.853294 7 H 2.146700 3.089097 1.070000 2.652671 2.427296 8 H 2.146700 2.471400 1.070000 3.396345 3.718193 6 7 8 6 H 0.000000 7 H 3.718193 0.000000 8 H 4.280590 1.853294 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.487443 2 1 0 0.000000 0.000000 1.557443 3 6 0 0.000000 1.213648 -0.213257 4 6 0 0.000000 -1.213648 -0.213257 5 1 0 0.000000 -1.213648 -1.283257 6 1 0 0.000000 -2.140295 0.321743 7 1 0 0.000000 1.213648 -1.283257 8 1 0 0.000000 2.140295 0.321743 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9864633 10.6277114 8.7945578 Standard basis: 3-21G (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9787912827 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.53D-02 NBF= 18 2 4 13 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 4 13 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 2-A2. 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=1083932. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.821615021 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9878 S= 0.6126 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9878, after 0.7599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state is 2-A2. Alpha occ. eigenvalues -- -11.17228 -11.17201 -11.16607 -1.07028 -0.94005 Alpha occ. eigenvalues -- -0.75926 -0.65758 -0.59960 -0.53223 -0.51860 Alpha occ. eigenvalues -- -0.45794 -0.33557 Alpha virt. eigenvalues -- 0.22766 0.28371 0.30494 0.33245 0.38253 Alpha virt. eigenvalues -- 0.38902 0.52227 0.57158 0.89341 0.90415 Alpha virt. eigenvalues -- 0.94398 1.00562 1.01803 1.07554 1.12034 Alpha virt. eigenvalues -- 1.12651 1.31294 1.34866 1.38615 1.40661 Alpha virt. eigenvalues -- 1.58549 1.60203 1.74057 1.83463 2.06279 Beta occ. eigenvalues -- -11.18152 -11.15247 -11.15219 -1.05535 -0.86344 Beta occ. eigenvalues -- -0.75169 -0.64701 -0.58856 -0.52156 -0.51518 Beta occ. eigenvalues -- -0.40511 Beta virt. eigenvalues -- 0.13415 0.26415 0.29181 0.31263 0.35231 Beta virt. eigenvalues -- 0.39048 0.39298 0.52346 0.57738 0.89914 Beta virt. eigenvalues -- 0.90909 1.00678 1.02796 1.08306 1.10342 Beta virt. eigenvalues -- 1.11436 1.13168 1.31755 1.35933 1.38788 Beta virt. eigenvalues -- 1.41334 1.59177 1.60462 1.75137 1.87385 Beta virt. eigenvalues -- 2.05875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.324261 0.398856 0.382418 0.382418 -0.051895 -0.047433 2 H 0.398856 0.432681 -0.032004 -0.032004 0.001578 -0.000882 3 C 0.382418 -0.032004 5.356356 -0.101451 0.001257 0.002636 4 C 0.382418 -0.032004 -0.101451 5.356356 0.394557 0.388540 5 H -0.051895 0.001578 0.001257 0.394557 0.460310 -0.018117 6 H -0.047433 -0.000882 0.002636 0.388540 -0.018117 0.464379 7 H -0.051895 0.001578 0.394557 0.001257 0.001748 0.000037 8 H -0.047433 -0.000882 0.388540 0.002636 0.000037 -0.000049 7 8 1 C -0.051895 -0.047433 2 H 0.001578 -0.000882 3 C 0.394557 0.388540 4 C 0.001257 0.002636 5 H 0.001748 0.000037 6 H 0.000037 -0.000049 7 H 0.460310 -0.018117 8 H -0.018117 0.464379 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.899454 0.015215 -0.007121 -0.007121 0.002800 0.003066 2 H 0.015215 0.049863 -0.003532 -0.003532 -0.000011 0.000189 3 C -0.007121 -0.003532 1.170164 -0.033356 0.000129 -0.000011 4 C -0.007121 -0.003532 -0.033356 1.170164 -0.018984 -0.018328 5 H 0.002800 -0.000011 0.000129 -0.018984 -0.072776 0.002239 6 H 0.003066 0.000189 -0.000011 -0.018328 0.002239 -0.075297 7 H 0.002800 -0.000011 -0.018984 0.000129 0.000003 -0.000017 8 H 0.003066 0.000189 -0.018328 -0.000011 -0.000017 0.000005 7 8 1 C 0.002800 0.003066 2 H -0.000011 0.000189 3 C -0.018984 -0.018328 4 C 0.000129 -0.000011 5 H 0.000003 -0.000017 6 H -0.000017 0.000005 7 H -0.072776 0.002239 8 H 0.002239 -0.075297 Mulliken charges and spin densities: 1 2 1 C -0.289296 -0.886750 2 H 0.231080 0.058368 3 C -0.392309 1.088961 4 C -0.392309 1.088961 5 H 0.210526 -0.086617 6 H 0.210891 -0.088154 7 H 0.210526 -0.086617 8 H 0.210891 -0.088154 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058216 -0.828382 3 C 0.029108 0.914191 4 C 0.029108 0.914191 Electronic spatial extent (au): = 177.6247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0435 Tot= 0.0435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4025 YY= -18.0592 ZZ= -17.4629 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0943 YY= 1.2490 ZZ= 1.8453 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3372 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0226 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1684 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3770 YYYY= -153.3451 ZZZZ= -46.3977 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.9089 XXZZ= -13.5450 YYZZ= -34.7143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.497879128268D+01 E-N=-3.989533349970D+02 KE= 1.155680948426D+02 Symmetry A1 KE= 7.309093315013D+01 Symmetry A2 KE= 1.177988542036D+00 Symmetry B1 KE= 1.971570069392D+00 Symmetry B2 KE= 3.932760308105D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16671 -187.41370 -66.87386 -62.51448 2 H(1) 0.01502 67.15857 23.96385 22.40169 3 C(13) 0.18721 210.46153 75.09791 70.20241 4 C(13) 0.18721 210.46153 75.09791 70.20241 5 H(1) -0.02180 -97.42611 -34.76406 -32.49785 6 H(1) -0.02204 -98.53468 -35.15962 -32.86763 7 H(1) -0.02180 -97.42611 -34.76406 -32.49785 8 H(1) -0.02204 -98.53468 -35.15962 -32.86763 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.488204 0.256226 0.231979 2 Atom -0.003612 0.042377 -0.038764 3 Atom 0.738699 -0.366508 -0.372191 4 Atom 0.738699 -0.366508 -0.372191 5 Atom -0.011845 -0.055425 0.067271 6 Atom -0.009476 0.033659 -0.024183 7 Atom -0.011845 -0.055425 0.067271 8 Atom -0.009476 0.033659 -0.024183 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.013490 4 Atom 0.000000 0.000000 -0.013490 5 Atom 0.000000 0.000000 -0.003749 6 Atom 0.000000 0.000000 -0.063748 7 Atom 0.000000 0.000000 0.003749 8 Atom 0.000000 0.000000 0.063748 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4882 -65.512 -23.376 -21.853 1.0000 0.0000 0.0000 1 C(13) Bbb 0.2320 31.129 11.108 10.384 0.0000 0.0000 1.0000 Bcc 0.2562 34.383 12.269 11.469 0.0000 1.0000 0.0000 Baa -0.0388 -20.683 -7.380 -6.899 0.0000 0.0000 1.0000 2 H(1) Bbb -0.0036 -1.927 -0.688 -0.643 1.0000 0.0000 0.0000 Bcc 0.0424 22.610 8.068 7.542 0.0000 1.0000 0.0000 Baa -0.3831 -51.413 -18.345 -17.150 0.0000 -0.6300 0.7766 3 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.0000 0.7766 0.6300 Bcc 0.7387 99.126 35.371 33.065 1.0000 0.0000 0.0000 Baa -0.3831 -51.413 -18.345 -17.150 0.0000 0.6300 0.7766 4 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.0000 0.7766 -0.6300 Bcc 0.7387 99.126 35.371 33.065 1.0000 0.0000 0.0000 Baa -0.0555 -29.633 -10.574 -9.885 0.0000 0.9995 0.0305 5 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 1.0000 0.0000 0.0000 Bcc 0.0674 35.953 12.829 11.993 0.0000 -0.0305 0.9995 Baa -0.0653 -34.821 -12.425 -11.615 0.0000 0.5417 0.8406 6 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 1.0000 0.0000 0.0000 Bcc 0.0747 39.878 14.229 13.302 0.0000 0.8406 -0.5417 Baa -0.0555 -29.633 -10.574 -9.885 0.0000 0.9995 -0.0305 7 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 1.0000 0.0000 0.0000 Bcc 0.0674 35.953 12.829 11.993 0.0000 0.0305 0.9995 Baa -0.0653 -34.821 -12.425 -11.615 0.0000 -0.5417 0.8406 8 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 1.0000 0.0000 0.0000 Bcc 0.0747 39.878 14.229 13.302 0.0000 0.8406 0.5417 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-281|SP|UHF|3-21G|C3H5(2)|AM1410|26-Nov-2013 |0||# hf/3-21g geom=connectivity||Allyl OPT||0,2|C,0,-0.82193493,1.655 73768,0.|H,0,-1.89193493,1.65573768,0.|C,0,-0.12123492,0.44208968,0.|C ,0,-0.12123493,2.86938568,0.|H,0,0.94876507,2.86938568,0.|H,0,-0.65623 493,3.79603286,0.|H,0,0.94876508,0.44208968,0.|H,0,-0.65623492,-0.4845 575,0.||Version=EM64W-G09RevD.01|State=2-A2|HF=-115.821615|S2=0.987804 |S2-1=0.|S2A=0.759889|RMSD=7.157e-009|Dipole=-0.0171259,0.,0.|Quadrupo le=1.3719617,0.9285869,-2.3005486,0.,0.,0.|PG=C02V [C2(C1H1),SGV(C2H4) ]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 10:24:16 2013.