Entering Link 1 = C:\G03W\l1.exe PID= 3168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\Allyl fragment\allyl_fragment_Geo_o pt_HF_3_21_G.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=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; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.20596 -0.20007 -3.74014 C 1.27195 -0.63294 -3.74014 C 2.25212 0.30292 -3.74014 H 3.27898 0.00216 -3.74014 H 1.99916 1.34259 -3.74014 H 1.52491 -1.6726 -3.74014 H -0.45893 0.8396 -3.74014 H -0.97986 -0.93897 -3.74014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3552 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.07 estimate D2E/DX2 ! ! R7 R(3,5) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,5) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(6,2,3,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205962 -0.200065 -3.740137 2 6 0 1.271949 -0.632936 -3.740137 3 6 0 2.252122 0.302921 -3.740137 4 1 0 3.278983 0.002160 -3.740137 5 1 0 1.999158 1.342589 -3.740137 6 1 0 1.524913 -1.672604 -3.740137 7 1 0 -0.458926 0.839602 -3.740137 8 1 0 -0.979859 -0.938973 -3.740137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.509019 1.355200 0.000000 4 H 3.490808 2.105120 1.070000 0.000000 5 H 2.691159 2.105120 1.070000 1.853294 0.000000 6 H 2.272510 1.070000 2.105120 2.425200 3.052261 7 H 1.070000 2.272510 2.763659 3.830571 2.509019 8 H 1.070000 2.272510 3.462370 4.361590 3.752342 6 7 8 6 H 0.000000 7 H 3.201062 0.000000 8 H 2.610000 1.853294 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS 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 1.240990 -0.405310 0.000000 2 6 0 0.000000 0.506581 0.000000 3 6 0 -1.240990 -0.037948 0.000000 4 1 0 -2.103236 0.595638 0.000000 5 1 0 -1.358569 -1.101468 0.000000 6 1 0 0.117579 1.570101 0.000000 7 1 0 1.123411 -1.468830 0.000000 8 1 0 2.220815 0.024624 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6360475 9.9761270 8.3066172 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 63.6707383946 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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". of initial guess= 0.7500 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 integrals in memory in canonical form, NReq= 1343613. SCF Done: E(UHF) = -115.810313033 A.U. after 16 cycles Convg = 0.8606D-08 -V/T = 2.0035 S**2 = 0.9963 Annihilation of the first spin contaminant: S**2 before annihilation 0.9963, after 0.7621 ********************************************************************** 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 -- -11.18513 -11.17468 -11.16907 -1.05745 -0.93570 Alpha occ. eigenvalues -- -0.75880 -0.65029 -0.59422 -0.54314 -0.50356 Alpha occ. eigenvalues -- -0.44789 -0.34157 Alpha virt. eigenvalues -- 0.22150 0.28325 0.30755 0.32493 0.37149 Alpha virt. eigenvalues -- 0.38241 0.49911 0.56451 0.85841 0.94120 Alpha virt. eigenvalues -- 0.94462 0.96990 1.00261 1.09151 1.11888 Alpha virt. eigenvalues -- 1.13525 1.31333 1.35198 1.37228 1.40812 Alpha virt. eigenvalues -- 1.53891 1.60879 1.73835 1.81467 2.05923 Beta occ. eigenvalues -- -11.19068 -11.16184 -11.15220 -1.04511 -0.85353 Beta occ. eigenvalues -- -0.75352 -0.64151 -0.58360 -0.53570 -0.49621 Beta occ. eigenvalues -- -0.40091 Beta virt. eigenvalues -- 0.13665 0.25427 0.29255 0.31422 0.34476 Beta virt. eigenvalues -- 0.37702 0.39059 0.50072 0.56817 0.86352 Beta virt. eigenvalues -- 0.94373 0.98383 1.00438 1.09759 1.10208 Beta virt. eigenvalues -- 1.11347 1.14037 1.31677 1.36104 1.37780 Beta virt. eigenvalues -- 1.41340 1.54346 1.61066 1.74928 1.85537 Beta virt. eigenvalues -- 2.05481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372801 0.366483 -0.086177 0.002255 -0.000578 -0.024081 2 C 0.366483 5.292577 0.406276 -0.050622 -0.052910 0.397563 3 C -0.086177 0.406276 5.327716 0.392278 0.397126 -0.040941 4 H 0.002255 -0.050622 0.392278 0.461224 -0.017431 -0.001175 5 H -0.000578 -0.052910 0.397126 -0.017431 0.457927 0.001901 6 H -0.024081 0.397563 -0.040941 -0.001175 0.001901 0.437259 7 H 0.383012 -0.040880 0.002484 -0.000002 0.001477 0.000987 8 H 0.378093 -0.037694 0.001942 -0.000037 0.000057 0.000048 7 8 1 C 0.383012 0.378093 2 C -0.040880 -0.037694 3 C 0.002484 0.001942 4 H -0.000002 -0.000037 5 H 0.001477 0.000057 6 H 0.000987 0.000048 7 H 0.464441 -0.021156 8 H -0.021156 0.469457 Mulliken atomic charges: 1 1 C -0.391807 2 C -0.280794 3 C -0.400705 4 H 0.213509 5 H 0.212430 6 H 0.228440 7 H 0.209636 8 H 0.209290 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027119 2 C -0.052354 3 C 0.025235 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.333552 -0.010971 -0.025994 0.000032 -0.000175 -0.003400 2 C -0.010971 -0.917536 0.002489 0.003561 0.003112 0.015757 3 C -0.025994 0.002489 1.001878 -0.016308 -0.016597 -0.003845 4 H 0.000032 0.003561 -0.016308 -0.066050 0.001959 0.000208 5 H -0.000175 0.003112 -0.016597 0.001959 -0.062946 -0.000008 6 H -0.003400 0.015757 -0.003845 0.000208 -0.000008 0.050460 7 H -0.022733 0.002405 0.000347 -0.000010 -0.000040 -0.000009 8 H -0.022186 0.002995 -0.000009 0.000004 -0.000015 0.000125 7 8 1 C -0.022733 -0.022186 2 C 0.002405 0.002995 3 C 0.000347 -0.000009 4 H -0.000010 0.000004 5 H -0.000040 -0.000015 6 H -0.000009 0.000125 7 H -0.082502 0.003026 8 H 0.003026 -0.084301 Mulliken atomic spin densities: 1 1 C 1.248126 2 C -0.898188 3 C 0.941961 4 H -0.076604 5 H -0.074708 6 H 0.059290 7 H -0.099516 8 H -0.100361 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 184.7468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0129 Y= 0.0315 Z= 0.0000 Tot= 0.0340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9178 YY= -17.4339 ZZ= -22.5326 XY= -0.0851 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3770 YY= 1.8609 ZZ= -3.2378 XY= -0.0851 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3161 YYY= -0.2752 ZZZ= 0.0000 XYY= -0.3865 XXY= 0.9824 XXZ= 0.0000 XZZ= -0.1121 YZZ= 0.0191 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.0667 YYYY= -50.0404 ZZZZ= -23.5619 XXXY= 8.8200 XXXZ= 0.0000 YYYX= 9.5327 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.2355 XXZZ= -36.0666 YYZZ= -14.3831 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8239 N-N= 6.367073839455D+01 E-N=-3.961893611237D+02 KE= 1.154035767410D+02 Symmetry A' KE= 1.122504380320D+02 Symmetry A" KE= 3.153138709054D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.22951 258.01386 92.06576 86.06416 2 C(13) -0.17775 -199.83006 -71.30433 -66.65613 3 C(13) 0.15806 177.68431 63.40218 59.26910 4 H(1) -0.01939 -86.68906 -30.93281 -28.91636 5 H(1) -0.01894 -84.66956 -30.21220 -28.24273 6 H(1) 0.01499 67.02024 23.91449 22.35555 7 H(1) -0.02484 -111.04963 -39.62527 -37.04217 8 H(1) -0.02500 -111.73804 -39.87091 -37.27180 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.412569 -0.428342 0.840911 2 Atom 0.249638 0.233211 -0.482849 3 Atom -0.316648 -0.311584 0.628233 4 Atom 0.014389 -0.006866 -0.007523 5 Atom -0.043803 0.054036 -0.010234 6 Atom 0.041996 -0.040143 -0.001853 7 Atom -0.064923 0.079286 -0.014363 8 Atom 0.056782 -0.044085 -0.012697 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001938 0.000000 0.000000 2 Atom 0.017091 0.000000 0.000000 3 Atom -0.017949 0.000000 0.000000 4 Atom -0.058812 0.000000 0.000000 5 Atom 0.006562 0.000000 0.000000 6 Atom -0.010981 0.000000 0.000000 7 Atom 0.019764 0.000000 0.000000 8 Atom 0.063404 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4286 -57.511 -20.521 -19.184 0.1202 0.9928 0.0000 1 C(13) Bbb -0.4123 -55.331 -19.744 -18.457 0.9928 -0.1202 0.0000 Bcc 0.8409 112.842 40.265 37.640 0.0000 0.0000 1.0000 Baa -0.4828 -64.794 -23.120 -21.613 0.0000 0.0000 1.0000 2 C(13) Bbb 0.2225 29.852 10.652 9.958 -0.5324 0.8465 0.0000 Bcc 0.2604 34.941 12.468 11.655 0.8465 0.5324 0.0000 Baa -0.3322 -44.584 -15.909 -14.872 0.7549 0.6559 0.0000 3 C(13) Bbb -0.2960 -39.719 -14.173 -13.249 -0.6559 0.7549 0.0000 Bcc 0.6282 84.303 30.081 28.120 0.0000 0.0000 1.0000 Baa -0.0560 -29.881 -10.662 -9.967 0.6412 0.7674 0.0000 4 H(1) Bbb -0.0075 -4.014 -1.432 -1.339 0.0000 0.0000 1.0000 Bcc 0.0635 33.894 12.094 11.306 0.7674 -0.6412 0.0000 Baa -0.0442 -23.605 -8.423 -7.874 0.9978 -0.0666 0.0000 5 H(1) Bbb -0.0102 -5.460 -1.948 -1.821 0.0000 0.0000 1.0000 Bcc 0.0545 29.065 10.371 9.695 0.0666 0.9978 0.0000 Baa -0.0416 -22.188 -7.917 -7.401 0.1303 0.9915 0.0000 6 H(1) Bbb -0.0019 -0.989 -0.353 -0.330 0.0000 0.0000 1.0000 Bcc 0.0434 23.177 8.270 7.731 0.9915 -0.1303 0.0000 Baa -0.0676 -36.059 -12.867 -12.028 0.9911 -0.1334 0.0000 7 H(1) Bbb -0.0144 -7.664 -2.735 -2.556 0.0000 0.0000 1.0000 Bcc 0.0819 43.722 15.601 14.584 0.1334 0.9911 0.0000 Baa -0.0747 -39.839 -14.216 -13.289 -0.4344 0.9007 0.0000 8 H(1) Bbb -0.0127 -6.774 -2.417 -2.260 0.0000 0.0000 1.0000 Bcc 0.0874 46.613 16.633 15.549 0.9007 0.4344 0.0000 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064251963 -0.029282823 0.000000000 2 6 -0.070142330 0.025500992 0.000000000 3 6 0.003444554 -0.002481361 0.000000000 4 1 0.003545070 0.004577054 0.000000000 5 1 0.004409060 0.003202538 0.000000000 6 1 -0.005012473 -0.002987998 0.000000000 7 1 0.001001660 0.001635089 0.000000000 8 1 -0.001497504 -0.000163490 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070142330 RMS 0.021092336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069002971 RMS 0.014751258 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.01459 0.02681 0.02681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.539301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75152878D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05621930 RMS(Int)= 0.00590784 Iteration 2 RMS(Cart)= 0.00807143 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 4 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 2.91018 -0.06900 0.00000 -0.22795 -0.22795 2.68222 R2 2.02201 0.00135 0.00000 0.00347 0.00347 2.02548 R3 2.02201 0.00120 0.00000 0.00307 0.00307 2.02508 R4 2.56096 0.01190 0.00000 0.02138 0.02138 2.58233 R5 2.02201 0.00172 0.00000 0.00441 0.00441 2.02641 R6 2.02201 0.00212 0.00000 0.00543 0.00543 2.02743 R7 2.02201 0.00207 0.00000 0.00531 0.00531 2.02732 A1 2.09440 -0.00245 0.00000 -0.01380 -0.01380 2.08059 A2 2.09440 0.00215 0.00000 0.01212 0.01212 2.10651 A3 2.09440 0.00030 0.00000 0.00169 0.00169 2.09608 A4 2.09440 0.01019 0.00000 0.04289 0.04289 2.13728 A5 2.09440 -0.01073 0.00000 -0.05321 -0.05321 2.04119 A6 2.09440 0.00054 0.00000 0.01032 0.01032 2.10471 A7 2.09440 0.00387 0.00000 0.02178 0.02178 2.11618 A8 2.09440 0.00316 0.00000 0.01782 0.01782 2.11222 A9 2.09440 -0.00703 0.00000 -0.03960 -0.03960 2.05479 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069003 0.000450 NO RMS Force 0.014751 0.000300 NO Maximum Displacement 0.175110 0.001800 NO RMS Displacement 0.062425 0.001200 NO Predicted change in Energy=-9.283069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150918 -0.227082 -3.740137 2 6 0 1.217498 -0.603981 -3.740137 3 6 0 2.230718 0.312938 -3.740137 4 1 0 3.258831 0.006281 -3.740137 5 1 0 2.023763 1.365596 -3.740137 6 1 0 1.432249 -1.654590 -3.740137 7 1 0 -0.406770 0.813769 -3.740137 8 1 0 -0.922992 -0.970237 -3.740137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419372 0.000000 3 C 2.442092 1.366512 0.000000 4 H 3.417726 2.130601 1.072872 0.000000 5 H 2.695526 2.128214 1.072809 1.836608 0.000000 6 H 2.131713 1.072333 2.123374 2.468784 3.077565 7 H 1.071835 2.155983 2.684619 3.753488 2.492390 8 H 1.071624 2.171598 3.404765 4.294325 3.760250 6 7 8 6 H 0.000000 7 H 3.078115 0.000000 8 H 2.452651 1.857192 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS 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 -1.220209 -0.258762 0.000000 2 6 0 0.000000 0.466293 0.000000 3 6 0 1.219475 -0.150341 0.000000 4 1 0 2.130032 0.417056 0.000000 5 1 0 1.297996 -1.220273 0.000000 6 1 0 -0.070460 1.536308 0.000000 7 1 0 -1.191967 -1.330225 0.000000 8 1 0 -2.161196 0.253996 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.2087188 10.4821743 8.7570301 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 65.0564330414 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: 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') of initial guess= 1.1515 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1343613. SCF Done: E(UHF) = -115.821860803 A.U. after 16 cycles Convg = 0.7749D-08 -V/T = 2.0020 S**2 = 0.9751 Annihilation of the first spin contaminant: S**2 before annihilation 0.9751, after 0.7591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020164863 -0.007581513 0.000000000 2 6 -0.031568545 0.000927884 0.000000000 3 6 0.013104630 0.003158284 0.000000000 4 1 0.000324693 0.001466726 0.000000000 5 1 0.000627247 0.000751887 0.000000000 6 1 0.003489871 -0.001013977 0.000000000 7 1 -0.004213995 0.000118345 0.000000000 8 1 -0.001928764 0.002172364 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031568545 RMS 0.008381217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014923628 RMS 0.004759330 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.24D+00 RLast= 2.45D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01502 0.02681 0.02681 Eigenvalues --- 0.15035 0.16000 0.16000 0.16000 0.16550 Eigenvalues --- 0.20275 0.26060 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.541991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28757120D-03. Quartic linear search produced a step of 0.19912. Iteration 1 RMS(Cart)= 0.02427071 RMS(Int)= 0.00036207 Iteration 2 RMS(Cart)= 0.00038326 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68222 -0.01492 -0.04539 -0.01569 -0.06108 2.62114 R2 2.02548 0.00112 0.00069 0.00295 0.00364 2.02912 R3 2.02508 -0.00012 0.00061 -0.00094 -0.00033 2.02474 R4 2.58233 0.01403 0.00426 0.02758 0.03184 2.61417 R5 2.02641 0.00169 0.00088 0.00461 0.00549 2.03191 R6 2.02743 -0.00011 0.00108 -0.00135 -0.00027 2.02716 R7 2.02732 0.00062 0.00106 0.00100 0.00205 2.02937 A1 2.08059 0.00353 -0.00275 0.02997 0.02722 2.10781 A2 2.10651 0.00117 0.00241 0.00545 0.00786 2.11438 A3 2.09608 -0.00470 0.00034 -0.03541 -0.03508 2.06100 A4 2.13728 0.00620 0.00854 0.02374 0.03228 2.16956 A5 2.04119 0.00016 -0.01059 0.02096 0.01036 2.05155 A6 2.10471 -0.00636 0.00205 -0.04470 -0.04264 2.06207 A7 2.11618 0.00151 0.00434 0.00533 0.00967 2.12584 A8 2.11222 0.00002 0.00355 -0.00472 -0.00117 2.11105 A9 2.05479 -0.00153 -0.00789 -0.00061 -0.00850 2.04629 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014924 0.000450 NO RMS Force 0.004759 0.000300 NO Maximum Displacement 0.063667 0.001800 NO RMS Displacement 0.024266 0.001200 NO Predicted change in Energy=-1.236312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146478 -0.233285 -3.740137 2 6 0 1.194064 -0.589442 -3.740137 3 6 0 2.241034 0.314737 -3.740137 4 1 0 3.264765 -0.005762 -3.740137 5 1 0 2.057134 1.372769 -3.740137 6 1 0 1.429839 -1.638512 -3.740137 7 1 0 -0.440462 0.799450 -3.740137 8 1 0 -0.917518 -0.977259 -3.740137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387048 0.000000 3 C 2.449601 1.383361 0.000000 4 H 3.418823 2.151392 1.072728 0.000000 5 H 2.726778 2.143633 1.073895 1.832681 0.000000 6 H 2.111739 1.075238 2.114999 2.456181 3.075925 7 H 1.073764 2.144924 2.724953 3.791711 2.562553 8 H 1.071448 2.146900 3.412580 4.293635 3.790935 6 7 8 6 H 0.000000 7 H 3.072733 0.000000 8 H 2.438717 1.839641 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS 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 -1.225118 -0.201330 0.000000 2 6 0 0.000000 0.449045 0.000000 3 6 0 1.224474 -0.194656 0.000000 4 1 0 2.149077 0.349268 0.000000 5 1 0 1.284858 -1.266853 0.000000 6 1 0 -0.007827 1.524255 0.000000 7 1 0 -1.277686 -1.273807 0.000000 8 1 0 -2.144558 0.348787 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9445056 10.3982994 8.7435704 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 65.1436390720 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: 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') of initial guess= 0.9732 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1343613. SCF Done: E(UHF) = -115.822996372 A.U. after 14 cycles Convg = 0.2180D-08 -V/T = 2.0019 S**2 = 0.9711 Annihilation of the first spin contaminant: S**2 before annihilation 0.9711, after 0.7587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172153 0.000755001 0.000000000 2 6 -0.001350952 -0.003519294 0.000000000 3 6 0.003391504 0.002917184 0.000000000 4 1 -0.000508205 -0.000365506 0.000000000 5 1 0.000098261 0.000246203 0.000000000 6 1 0.000743812 -0.000222412 0.000000000 7 1 -0.001141071 -0.000207035 0.000000000 8 1 -0.001061195 0.000395859 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519294 RMS 0.001266804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004085261 RMS 0.001097153 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.19D-01 RLast= 9.98D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01466 0.02681 0.02681 Eigenvalues --- 0.14189 0.16000 0.16000 0.16159 0.16181 Eigenvalues --- 0.21810 0.33972 0.37190 0.37230 0.37230 Eigenvalues --- 0.37255 0.37479 0.510491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.66231049D-05. Quartic linear search produced a step of 0.04131. Iteration 1 RMS(Cart)= 0.00635339 RMS(Int)= 0.00001234 Iteration 2 RMS(Cart)= 0.00001235 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 2.62114 0.00254 -0.00252 0.00676 0.00424 2.62538 R2 2.02912 0.00011 0.00015 0.00027 0.00042 2.02954 R3 2.02474 0.00049 -0.00001 0.00138 0.00137 2.02611 R4 2.61417 0.00409 0.00132 0.00722 0.00853 2.62271 R5 2.03191 0.00038 0.00023 0.00097 0.00119 2.03310 R6 2.02716 -0.00038 -0.00001 -0.00092 -0.00093 2.02623 R7 2.02937 0.00023 0.00008 0.00065 0.00073 2.03010 A1 2.10781 0.00087 0.00112 0.00454 0.00566 2.11347 A2 2.11438 0.00060 0.00032 0.00375 0.00407 2.11845 A3 2.06100 -0.00147 -0.00145 -0.00829 -0.00974 2.05127 A4 2.16956 0.00011 0.00133 0.00036 0.00170 2.17126 A5 2.05155 0.00063 0.00043 0.00293 0.00336 2.05491 A6 2.06207 -0.00074 -0.00176 -0.00330 -0.00506 2.05701 A7 2.12584 -0.00077 0.00040 -0.00478 -0.00438 2.12147 A8 2.11105 0.00053 -0.00005 0.00363 0.00358 2.11463 A9 2.04629 0.00024 -0.00035 0.00115 0.00080 2.04709 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.018430 0.001800 NO RMS Displacement 0.006353 0.001200 NO Predicted change in Energy=-4.046712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149234 -0.234249 -3.740137 2 6 0 1.193853 -0.589561 -3.740137 3 6 0 2.244822 0.316897 -3.740137 4 1 0 3.266463 -0.008584 -3.740137 5 1 0 2.065324 1.376078 -3.740137 6 1 0 1.434404 -1.638194 -3.740137 7 1 0 -0.450214 0.796703 -3.740137 8 1 0 -0.923038 -0.976396 -3.740137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389292 0.000000 3 C 2.456677 1.387876 0.000000 4 H 3.423143 2.152497 1.072235 0.000000 5 H 2.738142 2.150163 1.074284 1.833037 0.000000 6 H 2.116358 1.075869 2.116402 2.451952 3.079594 7 H 1.073988 2.150509 2.737414 3.802917 2.581397 8 H 1.072173 2.151945 3.421686 4.299834 3.803214 6 7 8 6 H 0.000000 7 H 3.079043 0.000000 8 H 2.448572 1.835059 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS 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 -1.228452 -0.199574 0.000000 2 6 0 0.000000 0.449301 0.000000 3 6 0 1.228224 -0.196969 0.000000 4 1 0 2.150224 0.350393 0.000000 5 1 0 1.292062 -1.269354 0.000000 6 1 0 -0.001978 1.525168 0.000000 7 1 0 -1.289333 -1.271835 0.000000 8 1 0 -2.149610 0.349080 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8817596 10.3378911 8.6992440 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 65.0166144864 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: 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') of initial guess= 0.9721 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 integrals in memory in canonical form, NReq= 1343613. SCF Done: E(UHF) = -115.823037808 A.U. after 10 cycles Convg = 0.7744D-08 -V/T = 2.0020 S**2 = 0.9747 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000729501 0.000199191 0.000000000 2 6 -0.000579977 -0.000722819 0.000000000 3 6 0.000177643 0.000890541 0.000000000 4 1 -0.000080672 -0.000321583 0.000000000 5 1 -0.000150378 -0.000211188 0.000000000 6 1 0.000073924 0.000193471 0.000000000 7 1 -0.000095631 -0.000055770 0.000000000 8 1 -0.000074410 0.000028156 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890541 RMS 0.000322356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000496973 RMS 0.000192031 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.02D+00 RLast= 1.76D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01460 0.02681 0.02681 Eigenvalues --- 0.12294 0.16000 0.16003 0.16166 0.16390 Eigenvalues --- 0.22467 0.33680 0.37177 0.37225 0.37230 Eigenvalues --- 0.37260 0.38151 0.523421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.41075967D-06. Quartic linear search produced a step of 0.03336. Iteration 1 RMS(Cart)= 0.00114930 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62538 -0.00050 0.00014 -0.00198 -0.00184 2.62354 R2 2.02954 -0.00003 0.00001 -0.00004 -0.00003 2.02952 R3 2.02611 0.00003 0.00005 0.00014 0.00018 2.02630 R4 2.62271 0.00019 0.00028 0.00082 0.00110 2.62381 R5 2.03310 -0.00017 0.00004 -0.00042 -0.00038 2.03272 R6 2.02623 0.00002 -0.00003 0.00003 0.00000 2.02623 R7 2.03010 -0.00018 0.00002 -0.00048 -0.00045 2.02965 A1 2.11347 0.00010 0.00019 0.00096 0.00115 2.11462 A2 2.11845 0.00002 0.00014 0.00032 0.00046 2.11891 A3 2.05127 -0.00012 -0.00032 -0.00129 -0.00161 2.04965 A4 2.17126 -0.00041 0.00006 -0.00175 -0.00170 2.16957 A5 2.05491 0.00032 0.00011 0.00193 0.00205 2.05696 A6 2.05701 0.00009 -0.00017 -0.00018 -0.00035 2.05666 A7 2.12147 -0.00032 -0.00015 -0.00221 -0.00235 2.11911 A8 2.11463 -0.00002 0.00012 -0.00006 0.00006 2.11468 A9 2.04709 0.00035 0.00003 0.00227 0.00230 2.04939 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.002548 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-2.245521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148151 -0.234143 -3.740137 2 6 0 1.193707 -0.590293 -3.740137 3 6 0 2.244313 0.317477 -3.740137 4 1 0 3.265473 -0.009502 -3.740137 5 1 0 2.063976 1.376272 -3.740137 6 1 0 1.435507 -1.638435 -3.740137 7 1 0 -0.449480 0.796692 -3.740137 8 1 0 -0.922966 -0.975374 -3.740137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388317 0.000000 3 C 2.455232 1.388460 0.000000 4 H 3.421007 2.151636 1.072233 0.000000 5 H 2.736227 2.150523 1.074043 1.834112 0.000000 6 H 2.116603 1.075671 2.116544 2.449938 3.079518 7 H 1.073973 2.150300 2.736086 3.801424 2.579413 8 H 1.072270 2.151416 3.420982 4.298364 3.801586 6 7 8 6 H 0.000000 7 H 3.079451 0.000000 8 H 2.449907 1.834231 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS 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 -1.227636 -0.198382 0.000000 2 6 0 0.000000 0.449950 0.000000 3 6 0 1.227596 -0.198762 0.000000 4 1 0 2.149273 0.349140 0.000000 5 1 0 1.289584 -1.271015 0.000000 6 1 0 0.000298 1.525621 0.000000 7 1 0 -1.289829 -1.270553 0.000000 8 1 0 -2.149091 0.349964 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8105612 10.3493487 8.7055616 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 65.0290554811 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: 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') of initial guess= 0.9747 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 integrals in memory in canonical form, NReq= 1343613. SCF Done: E(UHF) = -115.823039971 A.U. after 10 cycles Convg = 0.2703D-08 -V/T = 2.0020 S**2 = 0.9745 Annihilation of the first spin contaminant: S**2 before annihilation 0.9745, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217861 -0.000002229 0.000000000 2 6 0.000128022 -0.000086908 0.000000000 3 6 0.000113781 0.000141254 0.000000000 4 1 0.000022711 -0.000037762 0.000000000 5 1 -0.000066723 -0.000076544 0.000000000 6 1 -0.000032507 0.000064425 0.000000000 7 1 0.000059203 -0.000000939 0.000000000 8 1 -0.000006627 -0.000001297 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217861 RMS 0.000072261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158608 RMS 0.000051563 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 9.63D-01 RLast= 5.21D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.01459 0.02681 0.02681 Eigenvalues --- 0.12588 0.15456 0.16002 0.16241 0.16874 Eigenvalues --- 0.21539 0.35066 0.36676 0.37228 0.37242 Eigenvalues --- 0.37274 0.37673 0.524641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.49219953D-07. Quartic linear search produced a step of -0.03634. Iteration 1 RMS(Cart)= 0.00035635 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62354 0.00016 0.00007 0.00037 0.00043 2.62397 R2 2.02952 -0.00002 0.00000 -0.00005 -0.00005 2.02946 R3 2.02630 0.00001 -0.00001 0.00002 0.00002 2.02631 R4 2.62381 0.00007 -0.00004 0.00014 0.00010 2.62391 R5 2.03272 -0.00007 0.00001 -0.00022 -0.00021 2.03251 R6 2.02623 0.00003 0.00000 0.00009 0.00009 2.02632 R7 2.02965 -0.00006 0.00002 -0.00021 -0.00019 2.02945 A1 2.11462 -0.00008 -0.00004 -0.00044 -0.00048 2.11414 A2 2.11891 0.00004 -0.00002 0.00027 0.00026 2.11917 A3 2.04965 0.00004 0.00006 0.00017 0.00023 2.04988 A4 2.16957 -0.00001 0.00006 -0.00022 -0.00016 2.16941 A5 2.05696 -0.00001 -0.00007 0.00004 -0.00003 2.05693 A6 2.05666 0.00002 0.00001 0.00018 0.00019 2.05685 A7 2.11911 0.00001 0.00009 -0.00009 0.00000 2.11911 A8 2.11468 -0.00009 0.00000 -0.00053 -0.00053 2.11415 A9 2.04939 0.00007 -0.00008 0.00062 0.00053 2.04992 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.276898D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0002 ! ! R2 R(1,7) 1.074 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0723 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3885 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0757 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.0722 -DE/DX = 0.0 ! ! R7 R(3,5) 1.074 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 121.159 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 121.4045 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.4365 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.307 -DE/DX = 0.0 ! ! A5 A(1,2,6) 117.8551 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.8379 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4163 -DE/DX = 0.0 ! ! A8 A(2,3,5) 121.1624 -DE/DX = -0.0001 ! ! A9 A(4,3,5) 117.4213 -DE/DX = 0.0001 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148151 -0.234143 -3.740137 2 6 0 1.193707 -0.590293 -3.740137 3 6 0 2.244313 0.317477 -3.740137 4 1 0 3.265473 -0.009502 -3.740137 5 1 0 2.063976 1.376272 -3.740137 6 1 0 1.435507 -1.638435 -3.740137 7 1 0 -0.449480 0.796692 -3.740137 8 1 0 -0.922966 -0.975374 -3.740137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388317 0.000000 3 C 2.455232 1.388460 0.000000 4 H 3.421007 2.151636 1.072233 0.000000 5 H 2.736227 2.150523 1.074043 1.834112 0.000000 6 H 2.116603 1.075671 2.116544 2.449938 3.079518 7 H 1.073973 2.150300 2.736086 3.801424 2.579413 8 H 1.072270 2.151416 3.420982 4.298364 3.801586 6 7 8 6 H 0.000000 7 H 3.079451 0.000000 8 H 2.449907 1.834231 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS 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 -1.227636 -0.198382 0.000000 2 6 0 0.000000 0.449950 0.000000 3 6 0 1.227596 -0.198762 0.000000 4 1 0 2.149273 0.349140 0.000000 5 1 0 1.289584 -1.271015 0.000000 6 1 0 0.000298 1.525621 0.000000 7 1 0 -1.289829 -1.270553 0.000000 8 1 0 -2.149091 0.349964 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8105612 10.3493487 8.7055616 ********************************************************************** 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 -- -11.17295 -11.17268 -11.16513 -1.07198 -0.94490 Alpha occ. eigenvalues -- -0.75874 -0.65681 -0.60327 -0.53997 -0.50759 Alpha occ. eigenvalues -- -0.46079 -0.33664 Alpha virt. eigenvalues -- 0.23155 0.28172 0.30867 0.32951 0.37778 Alpha virt. eigenvalues -- 0.39124 0.53010 0.58442 0.87929 0.90294 Alpha virt. eigenvalues -- 0.94266 1.00442 1.02674 1.08357 1.12329 Alpha virt. eigenvalues -- 1.12847 1.30904 1.34485 1.38282 1.41033 Alpha virt. eigenvalues -- 1.56101 1.60753 1.73847 1.82612 2.07162 Beta occ. eigenvalues -- -11.18024 -11.15334 -11.15308 -1.05748 -0.86921 Beta occ. eigenvalues -- -0.74871 -0.64757 -0.59277 -0.52850 -0.50410 Beta occ. eigenvalues -- -0.40721 Beta virt. eigenvalues -- 0.13004 0.27096 0.28818 0.31857 0.34892 Beta virt. eigenvalues -- 0.38795 0.39235 0.53167 0.59069 0.88554 Beta virt. eigenvalues -- 0.90773 1.00467 1.03569 1.09293 1.10782 Beta virt. eigenvalues -- 1.11226 1.13332 1.31475 1.35474 1.38387 Beta virt. eigenvalues -- 1.41730 1.56659 1.61110 1.74683 1.86434 Beta virt. eigenvalues -- 2.06948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343508 0.387026 -0.089429 0.002234 0.001489 -0.036114 2 C 0.387026 5.309618 0.386983 -0.045929 -0.051582 0.398708 3 C -0.089429 0.386983 5.343578 0.389378 0.392775 -0.036130 4 H 0.002234 -0.045929 0.389378 0.463769 -0.020289 -0.001184 5 H 0.001489 -0.051582 0.392775 -0.020289 0.465856 0.001808 6 H -0.036114 0.398708 -0.036130 -0.001184 0.001808 0.444028 7 H 0.392803 -0.051599 0.001487 0.000019 0.001590 0.001808 8 H 0.389392 -0.045957 0.002235 -0.000044 0.000019 -0.001186 7 8 1 C 0.392803 0.389392 2 C -0.051599 -0.045957 3 C 0.001487 0.002235 4 H 0.000019 -0.000044 5 H 0.001590 0.000019 6 H 0.001808 -0.001186 7 H 0.465790 -0.020270 8 H -0.020270 0.463765 Mulliken atomic charges: 1 1 C -0.390909 2 C -0.287269 3 C -0.390877 4 H 0.212044 5 H 0.208333 6 H 0.228262 7 H 0.208372 8 H 0.212046 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029508 2 C -0.059007 3 C 0.029499 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159530 -0.008408 -0.030230 -0.000020 0.000024 -0.004156 2 C -0.008408 -0.881289 -0.008413 0.002570 0.002698 0.015423 3 C -0.030230 -0.008413 1.159809 -0.018096 -0.018438 -0.004159 4 H -0.000020 0.002570 -0.018096 -0.074778 0.002518 0.000210 5 H 0.000024 0.002698 -0.018438 0.002518 -0.072387 -0.000001 6 H -0.004156 0.015423 -0.004159 0.000210 -0.000001 0.050412 7 H -0.018434 0.002698 0.000024 -0.000010 -0.000068 -0.000001 8 H -0.018090 0.002573 -0.000020 0.000005 -0.000010 0.000210 7 8 1 C -0.018434 -0.018090 2 C 0.002698 0.002573 3 C 0.000024 -0.000020 4 H -0.000010 0.000005 5 H -0.000068 -0.000010 6 H -0.000001 0.000210 7 H -0.072363 0.002515 8 H 0.002515 -0.074766 Mulliken atomic spin densities: 1 1 C 1.080217 2 C -0.872148 3 C 1.080478 4 H -0.087600 5 H -0.085664 6 H 0.057940 7 H -0.085640 8 H -0.087583 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 179.1676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0291 Z= 0.0000 Tot= 0.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7680 YY= -17.6632 ZZ= -22.3672 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4981 YY= 1.6029 ZZ= -3.1011 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.4366 ZZZ= 0.0000 XYY= -0.0006 XXY= 0.9574 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0199 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9691 YYYY= -45.4701 ZZZZ= -23.3124 XXXY= 0.0083 XXXZ= 0.0000 YYYX= 0.0114 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6688 XXZZ= -35.6050 YYZZ= -13.2315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0043 N-N= 6.502905548108D+01 E-N=-3.990584124510D+02 KE= 1.155878784475D+02 Symmetry A' KE= 1.124356677380D+02 Symmetry A" KE= 3.152210709504D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18462 207.54479 74.05714 69.22949 2 C(13) -0.16271 -182.92127 -65.27085 -61.01597 3 C(13) 0.18468 207.61275 74.08139 69.25216 4 H(1) -0.02193 -98.03068 -34.97978 -32.69952 5 H(1) -0.02146 -95.94270 -34.23474 -32.00304 6 H(1) 0.01482 66.25019 23.63972 22.09869 7 H(1) -0.02146 -95.91937 -34.22642 -31.99526 8 H(1) -0.02193 -98.01289 -34.97344 -32.69358 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367516 -0.365428 0.732944 2 Atom 0.260028 0.218480 -0.478508 3 Atom -0.367614 -0.365516 0.733130 4 Atom 0.032177 -0.022632 -0.009545 5 Atom -0.055472 0.067068 -0.011595 6 Atom 0.042072 -0.037896 -0.004176 7 Atom -0.055457 0.067046 -0.011589 8 Atom 0.032105 -0.022562 -0.009543 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014941 0.000000 0.000000 2 Atom 0.000017 0.000000 0.000000 3 Atom 0.014935 0.000000 0.000000 4 Atom 0.063094 0.000000 0.000000 5 Atom -0.003767 0.000000 0.000000 6 Atom -0.000030 0.000000 0.000000 7 Atom 0.003786 0.000000 0.000000 8 Atom -0.063104 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3814 -51.187 -18.265 -17.074 0.7313 0.6820 0.0000 1 C(13) Bbb -0.3515 -47.167 -16.830 -15.733 -0.6820 0.7313 0.0000 Bcc 0.7329 98.354 35.095 32.807 0.0000 0.0000 1.0000 Baa -0.4785 -64.211 -22.912 -21.419 0.0000 0.0000 1.0000 2 C(13) Bbb 0.2185 29.318 10.461 9.779 -0.0004 1.0000 0.0000 Bcc 0.2600 34.893 12.451 11.639 1.0000 0.0004 0.0000 Baa -0.3815 -51.199 -18.269 -17.078 0.7315 -0.6819 0.0000 3 C(13) Bbb -0.3516 -47.180 -16.835 -15.738 0.6819 0.7315 0.0000 Bcc 0.7331 98.379 35.104 32.816 0.0000 0.0000 1.0000 Baa -0.0640 -34.156 -12.188 -11.393 -0.5485 0.8362 0.0000 4 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.249 14.005 13.092 0.8362 0.5485 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9995 0.0307 0.0000 5 H(1) Bbb -0.0116 -6.187 -2.208 -2.064 0.0000 0.0000 1.0000 Bcc 0.0672 35.846 12.791 11.957 -0.0307 0.9995 0.0000 Baa -0.0379 -20.220 -7.215 -6.745 0.0004 1.0000 0.0000 6 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.448 8.010 7.488 1.0000 -0.0004 0.0000 Baa -0.0556 -29.651 -10.580 -9.891 0.9995 -0.0309 0.0000 7 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 0.0000 0.0000 1.0000 Bcc 0.0672 35.835 12.787 11.953 0.0309 0.9995 0.0000 Baa -0.0640 -34.146 -12.184 -11.390 0.5489 0.8359 0.0000 8 H(1) Bbb -0.0095 -5.092 -1.817 -1.698 0.0000 0.0000 1.0000 Bcc 0.0735 39.238 14.001 13.088 0.8359 -0.5489 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|UHF|3-21G|C3H5(2)|PCUSER|17-Mar-2011|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,2|C,-0.1481505392,-0.2341 427115,-3.74013698|C,1.1937065751,-0.5902933153,-3.74013698|C,2.244312 7345,0.3174773003,-3.74013698|H,3.2654732375,-0.0095017952,-3.74013698 |H,2.0639755593,1.376272284,-3.74013698|H,1.4355072251,-1.6384345029,- 3.74013698|H,-0.4494799533,0.7966916626,-3.74013698|H,-0.922966069,-0. 9753735919,-3.74013698||Version=IA32W-G03RevE.01|State=2-A"|HF=-115.82 304|S2=0.974504|S2-1=0.|S2A=0.758963|RMSD=2.703e-009|RMSF=7.226e-005|T hermal=0.|Dipole=0.0026069,-0.0111439,0.|PG=CS [SG(C3H5)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 12:46:28 2011.