Entering Link 1 = C:\G09W\l1.exe PID= 3256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 14-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\allyl_opt.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; --------- allyl opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -1.79612 -0.39806 0. H -2.86612 -0.39806 0. C -1.09782 0.81698 0. H -0.02782 0.81698 0. C -1.09782 -1.61309 0. H -1.63649 -2.53761 0. H -1.583 1.66119 0. H -0.12414 -1.61888 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(1,5) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,7) 0.9737 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 0.9737 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,7) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,7) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 119.8865 estimate D2E/DX2 ! ! A8 A(1,5,8) 120.2269 estimate D2E/DX2 ! ! A9 A(6,5,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 0.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,5,8) 0.0 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 -1.796116 -0.398058 0.000000 2 1 0 -2.866116 -0.398058 0.000000 3 6 0 -1.097821 0.816975 0.000000 4 1 0 -0.027821 0.816975 0.000000 5 6 0 -1.097821 -1.613092 0.000000 6 1 0 -1.636488 -2.537612 0.000000 7 1 0 -1.583000 1.661187 0.000000 8 1 0 -0.124139 -1.618877 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 2.145501 3.087430 1.070000 0.000000 5 C 1.401400 2.145501 2.430067 2.655207 0.000000 6 H 2.145501 2.467727 3.397561 3.720358 1.070000 7 H 2.070243 2.426289 0.973700 1.769541 3.310030 8 H 2.070243 3.001473 2.623248 2.437755 0.973700 6 7 8 6 H 0.000000 7 H 4.199140 0.000000 8 H 1.769541 3.589860 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 0.483604 0.000000 2 1 0 0.008282 1.553572 0.000000 3 6 0 -1.220402 -0.205265 0.000000 4 1 0 -1.228684 -1.275233 0.000000 5 6 0 1.209592 -0.224075 0.000000 6 1 0 2.138254 0.307419 0.000000 7 1 0 -2.060833 0.286433 0.000000 8 1 0 1.207840 -1.197773 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.6039919 10.6823123 8.8792082 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 65.7485582421 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 31 6 NBsUse= 37 1.00D-06 NBFU= 31 6 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=1317647. SCF Done: E(UHF) = -115.804785769 A.U. after 15 cycles Convg = 0.5063D-08 -V/T = 1.9992 = 0.0000 = 0.0000 = 0.5000 = 0.9850 S= 0.6113 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9850, after 0.7588 ********************************************************************** 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 -- -11.16420 -11.16104 -11.16048 -1.07445 -0.95365 Alpha occ. eigenvalues -- -0.77007 -0.66925 -0.61206 -0.54073 -0.52289 Alpha occ. eigenvalues -- -0.45666 -0.33471 Alpha virt. eigenvalues -- 0.22859 0.29446 0.31247 0.34987 0.39142 Alpha virt. eigenvalues -- 0.39976 0.52172 0.57437 0.86882 0.89791 Alpha virt. eigenvalues -- 0.94680 1.00850 1.01410 1.07749 1.12193 Alpha virt. eigenvalues -- 1.13781 1.33463 1.37578 1.41586 1.45807 Alpha virt. eigenvalues -- 1.56678 1.64524 1.75657 1.85494 2.06773 Beta occ. eigenvalues -- -11.17956 -11.14170 -11.14114 -1.05733 -0.87866 Beta occ. eigenvalues -- -0.76495 -0.65875 -0.60073 -0.53029 -0.51964 Beta occ. eigenvalues -- -0.40361 Beta virt. eigenvalues -- 0.13388 0.26453 0.29862 0.32246 0.36679 Beta virt. eigenvalues -- 0.39648 0.40714 0.52254 0.57965 0.87505 Beta virt. eigenvalues -- 0.90354 1.00825 1.02473 1.08674 1.10607 Beta virt. eigenvalues -- 1.11682 1.14537 1.33581 1.38342 1.42393 Beta virt. eigenvalues -- 1.46820 1.57314 1.64540 1.77030 1.89073 Beta virt. eigenvalues -- 2.06435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313180 0.399729 0.392218 -0.049585 0.392830 -0.045567 2 H 0.399729 0.437195 -0.033828 0.001624 -0.032361 -0.001083 3 C 0.392218 -0.033828 5.344028 0.393436 -0.101604 0.002636 4 H -0.049585 0.001624 0.393436 0.463404 0.000770 0.000044 5 C 0.392830 -0.032361 -0.101604 0.000770 5.339311 0.388162 6 H -0.045567 -0.001083 0.002636 0.000044 0.388162 0.467143 7 H -0.050496 -0.000627 0.396706 -0.019408 0.002923 -0.000054 8 H -0.053504 0.001812 0.001520 0.001602 0.402705 -0.019853 7 8 1 C -0.050496 -0.053504 2 H -0.000627 0.001812 3 C 0.396706 0.001520 4 H -0.019408 0.001602 5 C 0.002923 0.402705 6 H -0.000054 -0.019853 7 H 0.448425 0.000036 8 H 0.000036 0.445739 Mulliken atomic charges: 1 1 C -0.298806 2 H 0.227537 3 C -0.395113 4 H 0.208112 5 C -0.392737 6 H 0.208571 7 H 0.222493 8 H 0.219942 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071269 3 C 0.035493 5 C 0.035777 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.899163 0.014924 -0.006121 0.002496 -0.005008 0.002742 2 H 0.014924 0.049567 -0.003489 -0.000018 -0.003519 0.000184 3 C -0.006121 -0.003489 1.161314 -0.017784 -0.032780 -0.000016 4 H 0.002496 -0.000018 -0.017784 -0.072810 0.000117 -0.000018 5 C -0.005008 -0.003519 -0.032780 0.000117 1.161599 -0.017225 6 H 0.002742 0.000184 -0.000016 -0.000018 -0.017225 -0.075466 7 H 0.003024 0.000261 -0.020343 0.002291 -0.000022 0.000006 8 H 0.002352 -0.000003 0.000233 -0.000033 -0.020805 0.002337 7 8 1 C 0.003024 0.002352 2 H 0.000261 -0.000003 3 C -0.020343 0.000233 4 H 0.002291 -0.000033 5 C -0.000022 -0.020805 6 H 0.000006 0.002337 7 H -0.067290 -0.000020 8 H -0.000020 -0.065273 Mulliken atomic spin densities: 1 1 C -0.884753 2 H 0.057906 3 C 1.081013 4 H -0.085759 5 C 1.082356 6 H -0.087456 7 H -0.082093 8 H -0.081212 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 175.2571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0313 Y= 0.0191 Z= 0.0000 Tot= 0.0366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8807 YY= -17.4476 ZZ= -22.1466 XY= -0.0178 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2776 YY= 1.7107 ZZ= -2.9883 XY= -0.0178 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0379 YYY= -0.3012 ZZZ= 0.0000 XYY= -0.0999 XXY= 0.8018 XXZ= 0.0000 XZZ= -0.0828 YZZ= -0.0817 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.3519 YYYY= -45.2597 ZZZZ= -23.0498 XXXY= -0.2506 XXXZ= 0.0000 YYYX= -0.2779 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.9059 XXZZ= -33.9356 YYZZ= -13.1059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2614 N-N= 6.574855824207D+01 E-N=-5.964346091645D+02 KE= 1.731884354805D+02 Symmetry A' KE= 1.690614072776D+02 Symmetry A" KE= 4.127028202902D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16645 -187.12633 -66.77133 -62.41863 2 H(1) 0.01482 66.22955 23.63235 22.09180 3 C(13) 0.17644 198.35558 70.77820 66.16430 4 H(1) -0.02160 -96.57084 -34.45887 -32.21256 5 C(13) 0.17629 198.17905 70.71521 66.10542 6 H(1) -0.02192 -97.98323 -34.96285 -32.68369 7 H(1) -0.02067 -92.38545 -32.96542 -30.81647 8 H(1) -0.02047 -91.51918 -32.65632 -30.52751 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.254859 0.230777 -0.485635 2 Atom 0.042313 -0.038714 -0.003598 3 Atom -0.371066 -0.369333 0.740399 4 Atom -0.055063 0.066240 -0.011177 5 Atom -0.361743 -0.378934 0.740677 6 Atom 0.033523 -0.024705 -0.008818 7 Atom 0.030885 -0.029481 -0.001404 8 Atom -0.064677 0.068530 -0.003853 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000401 0.000000 0.000000 2 Atom -0.000682 0.000000 0.000000 3 Atom -0.008322 0.000000 0.000000 4 Atom -0.002910 0.000000 0.000000 5 Atom 0.013340 0.000000 0.000000 6 Atom 0.062872 0.000000 0.000000 7 Atom -0.069520 0.000000 0.000000 8 Atom 0.005388 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4856 -65.168 -23.253 -21.738 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2308 30.967 11.050 10.330 0.0166 0.9999 0.0000 Bcc 0.2549 34.200 12.204 11.408 0.9999 -0.0166 0.0000 Baa -0.0387 -20.659 -7.372 -6.891 0.0084 1.0000 0.0000 2 H(1) Bbb -0.0036 -1.920 -0.685 -0.640 0.0000 0.0000 1.0000 Bcc 0.0423 22.579 8.057 7.532 1.0000 -0.0084 0.0000 Baa -0.3786 -50.800 -18.127 -16.945 0.7428 0.6695 0.0000 3 C(13) Bbb -0.3618 -48.554 -17.325 -16.196 -0.6695 0.7428 0.0000 Bcc 0.7404 99.355 35.452 33.141 0.0000 0.0000 1.0000 Baa -0.0551 -29.416 -10.496 -9.812 0.9997 0.0240 0.0000 4 H(1) Bbb -0.0112 -5.963 -2.128 -1.989 0.0000 0.0000 1.0000 Bcc 0.0663 35.380 12.624 11.801 -0.0240 0.9997 0.0000 Baa -0.3862 -51.825 -18.493 -17.287 -0.4787 0.8780 0.0000 5 C(13) Bbb -0.3545 -47.566 -16.973 -15.866 0.8780 0.4787 0.0000 Bcc 0.7407 99.392 35.465 33.154 0.0000 0.0000 1.0000 Baa -0.0649 -34.615 -12.352 -11.546 -0.5384 0.8427 0.0000 6 H(1) Bbb -0.0088 -4.705 -1.679 -1.569 0.0000 0.0000 1.0000 Bcc 0.0737 39.320 14.030 13.116 0.8427 0.5384 0.0000 Baa -0.0751 -40.063 -14.295 -13.363 0.5485 0.8361 0.0000 7 H(1) Bbb -0.0014 -0.749 -0.267 -0.250 0.0000 0.0000 1.0000 Bcc 0.0765 40.812 14.563 13.613 0.8361 -0.5485 0.0000 Baa -0.0649 -34.625 -12.355 -11.550 0.9992 -0.0404 0.0000 8 H(1) Bbb -0.0039 -2.056 -0.734 -0.686 0.0000 0.0000 1.0000 Bcc 0.0687 36.680 13.088 12.235 0.0404 0.9992 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 0.025376244 -0.001637469 0.000000000 2 1 -0.002502989 0.000422275 0.000000000 3 6 0.030968412 -0.091403918 0.000000000 4 1 0.002351301 0.001582739 0.000000000 5 6 -0.112524669 0.008659025 0.000000000 6 1 0.001660812 -0.003428600 0.000000000 7 1 -0.045685671 0.089403698 0.000000000 8 1 0.100356559 -0.003597750 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.112524669 RMS 0.042274258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100376164 RMS 0.029304571 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. 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 0.45389 Eigenvalues --- 0.45389 0.52628 0.526281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74650617D-02 EMin= 2.07023645D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05965112 RMS(Int)= 0.00119755 Iteration 2 RMS(Cart)= 0.00128477 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.88D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00250 0.00000 0.00611 0.00611 2.02812 R2 2.64826 -0.00652 0.00000 -0.01328 -0.01328 2.63499 R3 2.64826 -0.00665 0.00000 -0.01354 -0.01354 2.63473 R4 2.02201 0.00235 0.00000 0.00574 0.00574 2.02775 R5 1.84003 0.10028 0.00000 0.17788 0.17788 2.01791 R6 2.02201 0.00213 0.00000 0.00519 0.00519 2.02720 R7 1.84003 0.10038 0.00000 0.17805 0.17805 2.01808 A1 2.09241 -0.00760 0.00000 -0.03004 -0.03004 2.06238 A2 2.09241 -0.00675 0.00000 -0.02571 -0.02571 2.06670 A3 2.09836 0.01435 0.00000 0.05575 0.05575 2.15410 A4 2.09241 -0.00090 0.00000 -0.00453 -0.00453 2.08788 A5 2.09836 0.00499 0.00000 0.02528 0.02528 2.12363 A6 2.09241 -0.00410 0.00000 -0.02074 -0.02074 2.07167 A7 2.09241 0.00242 0.00000 0.01226 0.01226 2.10467 A8 2.09836 0.00155 0.00000 0.00786 0.00786 2.10621 A9 2.09241 -0.00397 0.00000 -0.02011 -0.02011 2.07230 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.100376 0.000450 NO RMS Force 0.029305 0.000300 NO Maximum Displacement 0.162329 0.001800 NO RMS Displacement 0.059969 0.001200 NO Predicted change in Energy=-2.004713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771442 -0.404334 0.000000 2 1 0 -2.844635 -0.395149 0.000000 3 6 0 -1.102770 0.819250 0.000000 4 1 0 -0.029887 0.837429 0.000000 5 6 0 -1.118542 -1.636250 0.000000 6 1 0 -1.678862 -2.551032 0.000000 7 1 0 -1.631331 1.747088 0.000000 8 1 0 -0.051854 -1.687562 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073232 0.000000 3 C 1.394374 2.123407 0.000000 4 H 2.138922 3.072792 1.073037 0.000000 5 C 1.394237 2.125966 2.455551 2.702639 0.000000 6 H 2.148693 2.450889 3.419164 3.768393 1.072746 7 H 2.155979 2.461967 1.067830 1.841766 3.421977 8 H 2.145613 3.077330 2.718185 2.525087 1.067921 6 7 8 6 H 0.000000 7 H 4.298382 0.000000 8 H 1.841938 3.780419 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 0.458711 0.000000 2 1 0 0.001296 1.531943 0.000000 3 6 0 1.228466 -0.200948 0.000000 4 1 0 1.254531 -1.273668 0.000000 5 6 0 -1.227084 -0.203227 0.000000 6 1 0 -2.145960 0.350354 0.000000 7 1 0 2.152393 0.334419 0.000000 8 1 0 -1.270553 -1.270263 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.9626746 10.3770313 8.7033715 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 64.9730462672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 31 6 NBsUse= 37 1.00D-06 NBFU= 31 6 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 = 1.1202 S= 0.6706 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=1317647. SCF Done: E(UHF) = -115.822811507 A.U. after 15 cycles Convg = 0.9315D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9802 S= 0.6091 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9802, 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 0.006696656 0.001389856 0.000000000 2 1 -0.001395525 -0.000499494 0.000000000 3 6 -0.001537324 -0.009432721 0.000000000 4 1 0.000667478 0.002864859 0.000000000 5 6 -0.009901711 0.005226513 0.000000000 6 1 0.002078936 -0.000754600 0.000000000 7 1 -0.000698001 0.002983793 0.000000000 8 1 0.004089491 -0.001778206 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009901711 RMS 0.003585238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004170208 RMS 0.002022648 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= -1.80D-02 DEPred=-2.00D-02 R= 8.99D-01 SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D-01 7.9473D-01 Trust test= 8.99D-01 RLast= 2.65D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.15875 0.16000 0.16000 0.16000 0.16063 Eigenvalues --- 0.21953 0.37198 0.37230 0.37235 0.44862 Eigenvalues --- 0.45389 0.52588 0.551121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09551986D-04 EMin= 2.07023645D-02 Quartic linear search produced a step of 0.06369. Iteration 1 RMS(Cart)= 0.01335336 RMS(Int)= 0.00014390 Iteration 2 RMS(Cart)= 0.00012781 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02812 0.00139 0.00039 0.00373 0.00412 2.03223 R2 2.63499 -0.00390 -0.00085 -0.00855 -0.00940 2.62559 R3 2.63473 -0.00413 -0.00086 -0.00908 -0.00995 2.62478 R4 2.02775 0.00072 0.00037 0.00181 0.00218 2.02992 R5 2.01791 0.00294 0.01133 -0.00207 0.00926 2.02717 R6 2.02720 -0.00044 0.00033 -0.00147 -0.00114 2.02606 R7 2.01808 0.00417 0.01134 0.00041 0.01175 2.02983 A1 2.06238 -0.00070 -0.00191 -0.00158 -0.00350 2.05888 A2 2.06670 -0.00173 -0.00164 -0.00854 -0.01018 2.05652 A3 2.15410 0.00243 0.00355 0.01013 0.01368 2.16778 A4 2.08788 0.00327 -0.00029 0.02179 0.02150 2.10938 A5 2.12363 -0.00076 0.00161 -0.00549 -0.00388 2.11975 A6 2.07167 -0.00251 -0.00132 -0.01630 -0.01762 2.05405 A7 2.10467 0.00187 0.00078 0.01216 0.01294 2.11761 A8 2.10621 0.00066 0.00050 0.00424 0.00474 2.11095 A9 2.07230 -0.00253 -0.00128 -0.01640 -0.01768 2.05462 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004170 0.000450 NO RMS Force 0.002023 0.000300 NO Maximum Displacement 0.047001 0.001800 NO RMS Displacement 0.013355 0.001200 NO Predicted change in Energy=-1.774634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762956 -0.404011 0.000000 2 1 0 -2.838326 -0.394642 0.000000 3 6 0 -1.100748 0.817428 0.000000 4 1 0 -0.027496 0.862301 0.000000 5 6 0 -1.125240 -1.637934 0.000000 6 1 0 -1.682864 -2.553654 0.000000 7 1 0 -1.638452 1.745667 0.000000 8 1 0 -0.053240 -1.705715 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075410 0.000000 3 C 1.389400 2.118558 0.000000 4 H 2.148340 3.079069 1.074189 0.000000 5 C 1.388973 2.116704 2.455484 2.730607 0.000000 6 H 2.151135 2.448760 3.420973 3.795918 1.072142 7 H 2.153280 2.453694 1.072731 1.837257 3.422300 8 H 2.148852 3.078249 2.731946 2.568145 1.074141 6 7 8 6 H 0.000000 7 H 4.299550 0.000000 8 H 1.837030 3.798017 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 0.451063 0.000000 2 1 0 -0.001089 1.526472 0.000000 3 6 0 1.227821 -0.199236 0.000000 4 1 0 1.283129 -1.272000 0.000000 5 6 0 -1.227663 -0.198623 0.000000 6 1 0 -2.148763 0.350069 0.000000 7 1 0 2.150787 0.347470 0.000000 8 1 0 -1.285016 -1.271232 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.6849038 10.3528816 8.7048833 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 65.0153018405 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 31 6 NBsUse= 37 1.00D-06 NBFU= 31 6 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 = 0.9787 S= 0.6085 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=1317647. SCF Done: E(UHF) = -115.823034292 A.U. after 11 cycles Convg = 0.5188D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9753 S= 0.6069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9753, 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 0.000398247 0.000171601 0.000000000 2 1 -0.000099803 0.000174497 0.000000000 3 6 -0.000398980 -0.000809193 0.000000000 4 1 -0.000196622 0.000525703 0.000000000 5 6 -0.000192106 0.000913379 0.000000000 6 1 0.000304362 -0.000218778 0.000000000 7 1 0.000381612 -0.000291917 0.000000000 8 1 -0.000196709 -0.000465293 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913379 RMS 0.000344913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000607838 RMS 0.000284561 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= -2.23D-04 DEPred=-1.77D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 4.50D-02 DXNew= 8.4853D-01 1.3508D-01 Trust test= 1.26D+00 RLast= 4.50D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.13489 0.16000 0.16000 0.16027 0.16412 Eigenvalues --- 0.21384 0.37151 0.37234 0.37363 0.43596 Eigenvalues --- 0.45536 0.52334 0.537851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.67592717D-06 EMin= 2.07023645D-02 Quartic linear search produced a step of 0.11401. Iteration 1 RMS(Cart)= 0.00265372 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.16D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 0.00010 0.00047 -0.00012 0.00035 2.03258 R2 2.62559 -0.00061 -0.00107 -0.00051 -0.00158 2.62400 R3 2.62478 -0.00024 -0.00113 0.00044 -0.00070 2.62408 R4 2.02992 -0.00017 0.00025 -0.00073 -0.00048 2.02944 R5 2.02717 -0.00044 0.00106 -0.00140 -0.00034 2.02683 R6 2.02606 0.00003 -0.00013 0.00023 0.00010 2.02615 R7 2.02983 -0.00017 0.00134 -0.00108 0.00026 2.03009 A1 2.05888 -0.00028 -0.00040 -0.00153 -0.00193 2.05696 A2 2.05652 0.00007 -0.00116 0.00167 0.00051 2.05703 A3 2.16778 0.00021 0.00156 -0.00014 0.00142 2.16920 A4 2.10938 0.00060 0.00245 0.00179 0.00424 2.11362 A5 2.11975 -0.00011 -0.00044 -0.00018 -0.00063 2.11913 A6 2.05405 -0.00049 -0.00201 -0.00161 -0.00361 2.05044 A7 2.11761 0.00018 0.00148 -0.00005 0.00143 2.11904 A8 2.11095 0.00039 0.00054 0.00226 0.00280 2.11376 A9 2.05462 -0.00058 -0.00202 -0.00222 -0.00423 2.05039 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.008844 0.001800 NO RMS Displacement 0.002654 0.001200 NO Predicted change in Energy=-5.182359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761926 -0.403933 0.000000 2 1 0 -2.837466 -0.392988 0.000000 3 6 0 -1.100682 0.817074 0.000000 4 1 0 -0.027909 0.866981 0.000000 5 6 0 -1.125563 -1.638139 0.000000 6 1 0 -1.682784 -2.554165 0.000000 7 1 0 -1.639305 1.744572 0.000000 8 1 0 -0.053688 -1.709962 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075595 0.000000 3 C 1.388562 2.116759 0.000000 4 H 2.149892 3.079144 1.073933 0.000000 5 C 1.388604 2.116840 2.455339 2.735044 0.000000 6 H 2.151688 2.450301 3.421125 3.800375 1.072194 7 H 2.152002 2.450460 1.072552 1.834875 3.421501 8 H 2.150300 3.079585 2.735345 2.577072 1.074279 6 7 8 6 H 0.000000 7 H 4.298957 0.000000 8 H 1.834839 3.801052 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 0.450203 0.000000 2 1 0 0.000030 1.525798 0.000000 3 6 0 1.227655 -0.198616 0.000000 4 1 0 1.288446 -1.270827 0.000000 5 6 0 -1.227684 -0.198654 0.000000 6 1 0 -2.149318 0.349243 0.000000 7 1 0 2.149639 0.349392 0.000000 8 1 0 -1.288626 -1.271202 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7825788 10.3494242 8.7049088 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 65.0241328565 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 31 6 NBsUse= 37 1.00D-06 NBFU= 31 6 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 = 0.9751 S= 0.6068 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=1317647. SCF Done: E(UHF) = -115.823039923 A.U. after 10 cycles Convg = 0.6664D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000011013 -0.000004002 0.000000000 2 1 0.000018622 -0.000010391 0.000000000 3 6 -0.000142169 0.000102543 0.000000000 4 1 0.000012008 0.000059618 0.000000000 5 6 0.000201002 0.000112356 0.000000000 6 1 0.000007976 -0.000055829 0.000000000 7 1 0.000136696 -0.000182927 0.000000000 8 1 -0.000245148 -0.000021369 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245148 RMS 0.000092179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000243171 RMS 0.000072899 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= -5.63D-06 DEPred=-5.18D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 8.29D-03 DXNew= 8.4853D-01 2.4878D-02 Trust test= 1.09D+00 RLast= 8.29D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12650 0.15992 0.16000 0.16096 0.16581 Eigenvalues --- 0.21398 0.37169 0.37339 0.37389 0.44226 Eigenvalues --- 0.45546 0.50678 0.526781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.95439329D-07. DIIS coeffs: 1.09260 -0.09260 Iteration 1 RMS(Cart)= 0.00030432 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.47D-15 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03258 -0.00002 0.00003 -0.00009 -0.00006 2.03252 R2 2.62400 -0.00002 -0.00015 0.00010 -0.00005 2.62395 R3 2.62408 -0.00005 -0.00006 -0.00004 -0.00010 2.62398 R4 2.02944 0.00001 -0.00004 0.00007 0.00003 2.02947 R5 2.02683 -0.00023 -0.00003 -0.00041 -0.00045 2.02638 R6 2.02615 0.00004 0.00001 0.00013 0.00013 2.02629 R7 2.03009 -0.00024 0.00002 -0.00050 -0.00047 2.02962 A1 2.05696 0.00000 -0.00018 0.00013 -0.00005 2.05691 A2 2.05703 -0.00002 0.00005 -0.00015 -0.00010 2.05692 A3 2.16920 0.00002 0.00013 0.00002 0.00015 2.16935 A4 2.11362 0.00006 0.00039 0.00006 0.00045 2.11407 A5 2.11913 0.00000 -0.00006 0.00005 -0.00001 2.11912 A6 2.05044 -0.00006 -0.00033 -0.00011 -0.00044 2.04999 A7 2.11904 0.00002 0.00013 0.00003 0.00016 2.11920 A8 2.11376 0.00003 0.00026 -0.00002 0.00024 2.11400 A9 2.05039 -0.00005 -0.00039 -0.00001 -0.00040 2.04999 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-1.592737D-07 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) 1.3886 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3886 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0739 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0726 -DE/DX = -0.0002 ! ! R6 R(5,6) 1.0722 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0743 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 117.855 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.859 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.2861 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1015 -DE/DX = 0.0001 ! ! A5 A(1,3,7) 121.4171 -DE/DX = 0.0 ! ! A6 A(4,3,7) 117.4814 -DE/DX = -0.0001 ! ! A7 A(1,5,6) 121.4118 -DE/DX = 0.0 ! ! A8 A(1,5,8) 121.1094 -DE/DX = 0.0 ! ! A9 A(6,5,8) 117.4787 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 0.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761926 -0.403933 0.000000 2 1 0 -2.837466 -0.392988 0.000000 3 6 0 -1.100682 0.817074 0.000000 4 1 0 -0.027909 0.866981 0.000000 5 6 0 -1.125563 -1.638139 0.000000 6 1 0 -1.682784 -2.554165 0.000000 7 1 0 -1.639305 1.744572 0.000000 8 1 0 -0.053688 -1.709962 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075595 0.000000 3 C 1.388562 2.116759 0.000000 4 H 2.149892 3.079144 1.073933 0.000000 5 C 1.388604 2.116840 2.455339 2.735044 0.000000 6 H 2.151688 2.450301 3.421125 3.800375 1.072194 7 H 2.152002 2.450460 1.072552 1.834875 3.421501 8 H 2.150300 3.079585 2.735345 2.577072 1.074279 6 7 8 6 H 0.000000 7 H 4.298957 0.000000 8 H 1.834839 3.801052 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 0.450203 0.000000 2 1 0 0.000030 1.525798 0.000000 3 6 0 1.227655 -0.198616 0.000000 4 1 0 1.288446 -1.270827 0.000000 5 6 0 -1.227684 -0.198654 0.000000 6 1 0 -2.149318 0.349243 0.000000 7 1 0 2.149639 0.349392 0.000000 8 1 0 -1.288626 -1.271202 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7825788 10.3494242 8.7049088 ********************************************************************** 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 -- -11.17299 -11.17273 -11.16514 -1.07193 -0.94483 Alpha occ. eigenvalues -- -0.75869 -0.65681 -0.60314 -0.53998 -0.50761 Alpha occ. eigenvalues -- -0.46075 -0.33665 Alpha virt. eigenvalues -- 0.23151 0.28169 0.30859 0.32953 0.37779 Alpha virt. eigenvalues -- 0.39113 0.53006 0.58426 0.87949 0.90296 Alpha virt. eigenvalues -- 0.94266 1.00441 1.02665 1.08340 1.12328 Alpha virt. eigenvalues -- 1.12839 1.30897 1.34480 1.38275 1.41021 Alpha virt. eigenvalues -- 1.56139 1.60749 1.73851 1.82611 2.07175 Beta occ. eigenvalues -- -11.18025 -11.15338 -11.15312 -1.05743 -0.86912 Beta occ. eigenvalues -- -0.74869 -0.64756 -0.59263 -0.52853 -0.50413 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13006 0.27089 0.28821 0.31845 0.34895 Beta virt. eigenvalues -- 0.38796 0.39223 0.53163 0.59053 0.88574 Beta virt. eigenvalues -- 0.90775 1.00469 1.03560 1.09274 1.10779 Beta virt. eigenvalues -- 1.11226 1.13324 1.31468 1.35469 1.38380 Beta virt. eigenvalues -- 1.41717 1.56698 1.61105 1.74689 1.86435 Beta virt. eigenvalues -- 2.06959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309883 0.398671 0.386912 -0.051699 0.386922 -0.045930 2 H 0.398671 0.444016 -0.036098 0.001809 -0.036093 -0.001178 3 C 0.386912 -0.036098 5.343651 0.392820 -0.089429 0.002234 4 H -0.051699 0.001809 0.392820 0.465823 0.001493 0.000019 5 C 0.386922 -0.036093 -0.089429 0.001493 5.343648 0.389384 6 H -0.045930 -0.001178 0.002234 0.000019 0.389384 0.463625 7 H -0.045904 -0.001179 0.389357 -0.020222 0.002232 -0.000043 8 H -0.051660 0.001808 0.001491 0.001597 0.392781 -0.020225 7 8 1 C -0.045904 -0.051660 2 H -0.001179 0.001808 3 C 0.389357 0.001491 4 H -0.020222 0.001597 5 C 0.002232 0.392781 6 H -0.000043 -0.020225 7 H 0.463688 0.000019 8 H 0.000019 0.465888 Mulliken atomic charges: 1 1 C -0.287195 2 H 0.228244 3 C -0.390937 4 H 0.208359 5 C -0.390937 6 H 0.212114 7 H 0.212051 8 H 0.208301 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058951 3 C 0.029474 5 C 0.029477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881581 0.015426 -0.008407 0.002708 -0.008414 0.002574 2 H 0.015426 0.050418 -0.004158 -0.000001 -0.004157 0.000210 3 C -0.008407 -0.004158 1.159805 -0.018452 -0.030214 -0.000020 4 H 0.002708 -0.000001 -0.018452 -0.072380 0.000024 -0.000010 5 C -0.008414 -0.004157 -0.030214 0.000024 1.159890 -0.018099 6 H 0.002574 0.000210 -0.000020 -0.000010 -0.018099 -0.074770 7 H 0.002572 0.000210 -0.018085 0.002509 -0.000019 0.000005 8 H 0.002706 -0.000001 0.000024 -0.000069 -0.018441 0.002510 7 8 1 C 0.002572 0.002706 2 H 0.000210 -0.000001 3 C -0.018085 0.000024 4 H 0.002509 -0.000069 5 C -0.000019 -0.018441 6 H 0.000005 0.002510 7 H -0.074803 -0.000010 8 H -0.000010 -0.072420 Mulliken atomic spin densities: 1 1 C -0.872417 2 H 0.057947 3 C 1.080493 4 H -0.085670 5 C 1.080570 6 H -0.087600 7 H -0.087622 8 H -0.085701 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0294 Z= 0.0000 Tot= 0.0294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7695 YY= -17.6633 ZZ= -22.3686 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4976 YY= 1.6038 ZZ= -3.1014 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.4371 ZZZ= 0.0000 XYY= -0.0007 XXY= 0.9671 XXZ= 0.0000 XZZ= -0.0003 YZZ= 0.0203 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9560 YYYY= -45.4823 ZZZZ= -23.3145 XXXY= -0.0027 XXXZ= 0.0000 YYYX= -0.0033 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6810 XXZZ= -35.6066 YYZZ= -13.2349 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0022 N-N= 6.502413285652D+01 E-N=-5.939233541081D+02 KE= 1.727129011762D+02 Symmetry A' KE= 1.685718938793D+02 Symmetry A" KE= 4.141007296811D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16279 -183.00473 -65.30064 -61.04381 2 H(1) 0.01482 66.26304 23.64430 22.10297 3 C(13) 0.18471 207.65131 74.09515 69.26502 4 H(1) -0.02146 -95.94130 -34.23424 -32.00257 5 C(13) 0.18473 207.66992 74.10179 69.27123 6 H(1) -0.02193 -98.04340 -34.98432 -32.70376 7 H(1) -0.02194 -98.06655 -34.99258 -32.71148 8 H(1) -0.02147 -95.97476 -34.24618 -32.01373 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260068 0.218597 -0.478665 2 Atom 0.042089 -0.037916 -0.004173 3 Atom -0.367559 -0.365519 0.733079 4 Atom -0.055480 0.067073 -0.011592 5 Atom -0.367619 -0.365519 0.733138 6 Atom 0.032173 -0.022626 -0.009547 7 Atom 0.032183 -0.022615 -0.009568 8 Atom -0.055455 0.067068 -0.011613 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000002 0.000000 0.000000 2 Atom -0.000003 0.000000 0.000000 3 Atom 0.014905 0.000000 0.000000 4 Atom -0.003607 0.000000 0.000000 5 Atom -0.014882 0.000000 0.000000 6 Atom -0.063106 0.000000 0.000000 7 Atom 0.063074 0.000000 0.000000 8 Atom 0.003627 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4787 -64.232 -22.920 -21.426 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2186 29.334 10.467 9.785 0.0000 1.0000 0.0000 Bcc 0.2601 34.899 12.453 11.641 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 -17.075 0.7308 -0.6825 0.0000 3 C(13) Bbb -0.3516 -47.181 -16.835 -15.738 0.6825 0.7308 0.0000 Bcc 0.7331 98.372 35.102 32.813 0.0000 0.0000 1.0000 Baa -0.0556 -29.658 -10.583 -9.893 0.9996 0.0294 0.0000 4 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 -0.0294 0.9996 0.0000 Baa -0.3815 -51.192 -18.267 -17.076 0.7316 0.6818 0.0000 5 C(13) Bbb -0.3517 -47.188 -16.838 -15.740 -0.6818 0.7316 0.0000 Bcc 0.7331 98.380 35.104 32.816 0.0000 0.0000 1.0000 Baa -0.0640 -34.160 -12.189 -11.395 0.5485 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 39.254 14.007 13.094 0.8361 -0.5485 0.0000 Baa -0.0640 -34.139 -12.182 -11.388 -0.5484 0.8362 0.0000 7 H(1) Bbb -0.0096 -5.105 -1.822 -1.703 0.0000 0.0000 1.0000 Bcc 0.0736 39.244 14.003 13.090 0.8362 0.5484 0.0000 Baa -0.0556 -29.646 -10.578 -9.889 0.9996 -0.0296 0.0000 8 H(1) Bbb -0.0116 -6.196 -2.211 -2.067 0.0000 0.0000 1.0000 Bcc 0.0672 35.842 12.789 11.956 0.0296 0.9996 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CH-LAPTOP-23|FOpt|UHF|3-21G|C3H5(2)|LO07|14-Dec-2009|0||# opt hf/3-21g geom=connectivity||allyl opt||0,2|C,-1.7619263893,-0.4039333 022,0.|H,-2.83746578,-0.3929880092,0.|C,-1.1006824289,0.8170744039,0.| H,-0.0279094094,0.8669806024,0.|C,-1.1255627618,-1.6381388442,0.|H,-1. 6827838722,-2.5541652166,0.|H,-1.6393054384,1.7445723681,0.|H,-0.05368 772,-1.7099624623,0.||Version=IA32W-G09RevA.02|State=2-A"|HF=-115.8230 399|S2=0.974702|S2-1=0.|S2A=0.75898|RMSD=6.664e-009|RMSF=9.218e-005|Di pole=-0.0115489,0.0000652,0.|Quadrupole=1.1923901,1.1134532,-2.3058433 ,-0.0009209,0.,0.|PG=CS [SG(C3H5)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 16:07:44 2009.