Entering Link 1 = C:\G09W\l1.exe PID= 6072. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Chair and Boat\ALLYLFRAGMENT3 21GOPT2.chk --------------------------------- # opt uhf/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=2,16=1,25=1,30=1,71=1,116=2/1,2,3; 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=2,16=1,25=1,30=1,71=1,116=2/1,2,3; 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; -------------------------------- AllylFragment_321G_Optimisation2 -------------------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C 0. 1.2266 -0.17845 H -0.75563 1.24859 -0.95446 H 0. 2.11549 0.44083 C 0. 0. 0.58363 H 0. 0. 1.67039 C 0. -1.2266 -0.17845 H 0. -2.11549 0.44083 H -0.75563 -1.24859 -0.95446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 estimate D2E/DX2 ! ! R2 R(1,3) 1.0833 estimate D2E/DX2 ! ! R3 R(1,4) 1.4441 estimate D2E/DX2 ! ! R4 R(4,5) 1.0868 estimate D2E/DX2 ! ! R5 R(4,6) 1.4441 estimate D2E/DX2 ! ! R6 R(6,7) 1.0833 estimate D2E/DX2 ! ! R7 R(6,8) 1.0833 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1294 estimate D2E/DX2 ! ! A2 A(2,1,4) 113.2825 estimate D2E/DX2 ! ! A3 A(3,1,4) 113.2825 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.8526 estimate D2E/DX2 ! ! A5 A(1,4,6) 116.2947 estimate D2E/DX2 ! ! A6 A(5,4,6) 121.8526 estimate D2E/DX2 ! ! A7 A(4,6,7) 113.2825 estimate D2E/DX2 ! ! A8 A(4,6,8) 113.2825 estimate D2E/DX2 ! ! A9 A(7,6,8) 113.1294 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -130.5948 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 49.4052 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -49.4052 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 130.5948 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 0.000000 1.226597 -0.178454 2 1 0 -0.755631 1.248594 -0.954457 3 1 0 0.000000 2.115487 0.440834 4 6 0 0.000000 0.000000 0.583629 5 1 0 0.000000 0.000000 1.670394 6 6 0 0.000000 -1.226597 -0.178454 7 1 0 0.000000 -2.115487 0.440834 8 1 0 -0.755631 -1.248594 -0.954457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083348 0.000000 3 H 1.083348 1.808126 0.000000 4 C 1.444060 2.120301 2.120301 0.000000 5 H 2.218734 3.003300 2.446855 1.086765 0.000000 6 C 2.453194 2.701801 3.398977 1.444060 2.218734 7 H 3.398977 3.719524 4.230974 2.120301 2.446855 8 H 2.701801 2.497188 3.719524 2.120301 3.003300 6 7 8 6 C 0.000000 7 H 1.083348 0.000000 8 H 1.083348 1.808126 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065707 -0.265562 1.226597 2 1 0 0.689924 -1.041565 1.248594 3 1 0 -0.065707 0.353727 2.115487 4 6 0 -0.065707 0.496521 0.000000 5 1 0 -0.065707 1.583286 0.000000 6 6 0 -0.065707 -0.265562 -1.226597 7 1 0 -0.065707 0.353727 -2.115487 8 1 0 0.689924 -1.041565 -1.248594 --------------------------------------------------------------------- Rotational constants (GHZ): 47.1893770 10.2963734 8.6879249 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.8569780465 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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=1317758. SCF Done: E(UHF) = -115.777722206 A.U. after 15 cycles Convg = 0.9628D-08 -V/T = 2.0030 = 0.0000 = 0.0000 = 0.5000 = 1.1684 S= 0.6910 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1684, after 0.7741 ********************************************************************** 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 -- -11.18293 -11.18263 -11.17499 -1.06120 -0.94169 Alpha occ. eigenvalues -- -0.74862 -0.64495 -0.57978 -0.54268 -0.51115 Alpha occ. eigenvalues -- -0.43567 -0.37860 Alpha virt. eigenvalues -- 0.17884 0.27891 0.31716 0.33605 0.37477 Alpha virt. eigenvalues -- 0.38486 0.49633 0.50130 0.89394 0.92451 Alpha virt. eigenvalues -- 0.95222 0.99873 1.00526 1.10485 1.11374 Alpha virt. eigenvalues -- 1.19388 1.25074 1.28466 1.35849 1.37030 Alpha virt. eigenvalues -- 1.40363 1.43458 1.68796 1.90674 2.02949 Beta occ. eigenvalues -- -11.19390 -11.15932 -11.15900 -1.05377 -0.86799 Beta occ. eigenvalues -- -0.74781 -0.63283 -0.56682 -0.53012 -0.49703 Beta occ. eigenvalues -- -0.38672 Beta virt. eigenvalues -- 0.13314 0.20041 0.28651 0.32227 0.34757 Beta virt. eigenvalues -- 0.39096 0.39487 0.49965 0.51857 0.90916 Beta virt. eigenvalues -- 0.93327 0.99350 1.02222 1.10123 1.10148 Beta virt. eigenvalues -- 1.11876 1.19023 1.24865 1.30381 1.35959 Beta virt. eigenvalues -- 1.37624 1.41476 1.44249 1.69570 1.94816 Beta virt. eigenvalues -- 2.02614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.409274 0.378447 0.376670 0.340264 -0.033104 -0.107221 2 H 0.378447 0.502939 -0.028476 -0.059721 0.002416 -0.000738 3 H 0.376670 -0.028476 0.510346 -0.052408 -0.002251 0.003786 4 C 0.340264 -0.059721 -0.052408 5.439625 0.389819 0.340264 5 H -0.033104 0.002416 -0.002251 0.389819 0.446583 -0.033104 6 C -0.107221 -0.000738 0.003786 0.340264 -0.033104 5.409274 7 H 0.003786 -0.000019 -0.000079 -0.052408 -0.002251 0.376670 8 H -0.000738 0.002083 -0.000019 -0.059721 0.002416 0.378447 7 8 1 C 0.003786 -0.000738 2 H -0.000019 0.002083 3 H -0.000079 -0.000019 4 C -0.052408 -0.059721 5 H -0.002251 0.002416 6 C 0.376670 0.378447 7 H 0.510346 -0.028476 8 H -0.028476 0.502939 Mulliken atomic charges: 1 1 C -0.367379 2 H 0.203069 3 H 0.192431 4 C -0.285716 5 H 0.229475 6 C -0.367379 7 H 0.192431 8 H 0.203069 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028120 4 C -0.056241 6 C 0.028120 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.256240 -0.023288 -0.023672 -0.004671 -0.005702 -0.031112 2 H -0.023288 -0.095609 0.006470 0.015556 -0.000353 0.000455 3 H -0.023672 0.006470 -0.072378 0.008737 -0.000003 0.000021 4 C -0.004671 0.015556 0.008737 -1.126186 0.022446 -0.004671 5 H -0.005702 -0.000353 -0.000003 0.022446 0.075214 -0.005702 6 C -0.031112 0.000455 0.000021 -0.004671 -0.005702 1.256240 7 H 0.000021 -0.000013 0.000006 0.008737 -0.000003 -0.023672 8 H 0.000455 -0.001180 -0.000013 0.015556 -0.000353 -0.023288 7 8 1 C 0.000021 0.000455 2 H -0.000013 -0.001180 3 H 0.000006 -0.000013 4 C 0.008737 0.015556 5 H -0.000003 -0.000353 6 C -0.023672 -0.023288 7 H -0.072378 0.006470 8 H 0.006470 -0.095609 Mulliken atomic spin densities: 1 1 C 1.168270 2 H -0.097962 3 H -0.080832 4 C -1.064496 5 H 0.085544 6 C 1.168270 7 H -0.080832 8 H -0.097962 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 181.4561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0090 Y= 0.6219 Z= 0.0000 Tot= 1.1853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3993 YY= -18.9013 ZZ= -19.2350 XY= -1.2745 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5541 YY= 0.9439 ZZ= 0.6102 XY= -1.2745 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0616 YYY= 2.8592 ZZZ= 0.0000 XYY= 1.6744 XXY= -0.6959 XXZ= 0.0000 XZZ= 1.9393 YZZ= 2.1161 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.7233 YYYY= -49.6332 ZZZZ= -165.5451 XXXY= 2.2943 XXXZ= 0.0000 YYYX= 1.7365 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.0196 XXZZ= -34.8010 YYZZ= -37.3008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.0175 N-N= 6.385697804652D+01 E-N=-5.902030069436D+02 KE= 1.724453735096D+02 Symmetry A' KE= 1.125038910899D+02 Symmetry A" KE= 5.994148241966D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.31266 351.49351 125.42162 117.24561 2 H(1) -0.02372 -106.03931 -37.83746 -35.37091 3 H(1) -0.01772 -79.21096 -28.26444 -26.42193 4 C(13) -0.20449 -229.88473 -82.02858 -76.68129 5 H(1) 0.02365 105.71598 37.72209 35.26305 6 C(13) 0.31266 351.49351 125.42162 117.24561 7 H(1) -0.01772 -79.21096 -28.26444 -26.42193 8 H(1) -0.02372 -106.03931 -37.83746 -35.37091 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.484199 -0.126737 -0.357462 2 Atom 0.039391 0.016198 -0.055589 3 Atom -0.021401 -0.001660 0.023061 4 Atom -0.629375 0.309674 0.319701 5 Atom -0.000765 -0.051653 0.052418 6 Atom 0.484199 -0.126737 -0.357462 7 Atom -0.021401 -0.001660 0.023061 8 Atom 0.039391 0.016198 -0.055589 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.451605 0.014686 0.016559 2 Atom -0.047825 0.003267 0.006705 3 Atom 0.016548 -0.002443 0.069505 4 Atom 0.021588 0.000000 0.000000 5 Atom 0.002586 0.000000 0.000000 6 Atom 0.451605 -0.014686 -0.016559 7 Atom 0.016548 0.002443 -0.069505 8 Atom -0.047825 -0.003267 -0.006705 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3710 -49.789 -17.766 -16.608 -0.3958 0.7660 -0.5065 1 C(13) Bbb -0.3533 -47.411 -16.917 -15.815 -0.2522 0.4397 0.8620 Bcc 0.7243 97.200 34.683 32.422 0.8830 0.4689 0.0192 Baa -0.0571 -30.464 -10.870 -10.162 -0.1147 -0.1644 0.9797 2 H(1) Bbb -0.0199 -10.632 -3.794 -3.547 0.6083 0.7681 0.2001 Bcc 0.0770 41.096 14.664 13.708 0.7854 -0.6189 -0.0119 Baa -0.0647 -34.494 -12.308 -11.506 -0.3164 0.7392 -0.5946 3 H(1) Bbb -0.0174 -9.283 -3.312 -3.096 0.9448 0.1891 -0.2677 Bcc 0.0820 43.777 15.621 14.602 0.0855 0.6464 0.7582 Baa -0.6299 -84.523 -30.160 -28.194 0.9997 -0.0230 0.0000 4 C(13) Bbb 0.3102 41.622 14.852 13.884 0.0230 0.9997 0.0000 Bcc 0.3197 42.901 15.308 14.310 0.0000 0.0000 1.0000 Baa -0.0518 -27.630 -9.859 -9.216 -0.0506 0.9987 0.0000 5 H(1) Bbb -0.0006 -0.338 -0.121 -0.113 0.9987 0.0506 0.0000 Bcc 0.0524 27.968 9.980 9.329 0.0000 0.0000 1.0000 Baa -0.3710 -49.789 -17.766 -16.608 -0.3958 0.7660 0.5065 6 C(13) Bbb -0.3533 -47.411 -16.917 -15.815 0.2522 -0.4397 0.8620 Bcc 0.7243 97.200 34.683 32.422 0.8830 0.4689 -0.0192 Baa -0.0647 -34.494 -12.308 -11.506 -0.3164 0.7392 0.5946 7 H(1) Bbb -0.0174 -9.283 -3.312 -3.096 0.9448 0.1891 0.2677 Bcc 0.0820 43.777 15.621 14.602 -0.0855 -0.6464 0.7582 Baa -0.0571 -30.464 -10.870 -10.162 0.1147 0.1644 0.9797 8 H(1) Bbb -0.0199 -10.632 -3.794 -3.547 0.6083 0.7681 -0.2001 Bcc 0.0770 41.096 14.664 13.708 0.7854 -0.6189 0.0119 --------------------------------------------------------------------------------- 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 -0.040708834 -0.008812528 0.047695248 2 1 0.018598692 0.002297985 -0.014182950 3 1 0.007340941 0.003649747 -0.009881894 4 6 0.012334678 0.000000000 -0.037202281 5 1 0.017203726 0.000000000 -0.010058528 6 6 -0.040708834 0.008812528 0.047695248 7 1 0.007340941 -0.003649747 -0.009881894 8 1 0.018598692 -0.002297985 -0.014182950 ------------------------------------------------------------------- Cartesian Forces: Max 0.047695248 RMS 0.021782188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022118128 RMS 0.014175304 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01506 0.01506 0.01506 0.04519 0.04519 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.35189 0.35593 0.35593 0.35593 Eigenvalues --- 0.35593 0.39034 0.39034 RFO step: Lambda=-4.03172734D-02 EMin= 1.50591991D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.09000707 RMS(Int)= 0.02979744 Iteration 2 RMS(Cart)= 0.01776607 RMS(Int)= 0.01346054 Iteration 3 RMS(Cart)= 0.00057148 RMS(Int)= 0.01344868 Iteration 4 RMS(Cart)= 0.00001197 RMS(Int)= 0.01344867 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.01344867 ClnCor: largest displacement from symmetrization is 4.21D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04723 -0.00277 0.00000 -0.00646 -0.00646 2.04077 R2 2.04723 -0.00265 0.00000 -0.00620 -0.00620 2.04103 R3 2.72888 -0.01490 0.00000 -0.03204 -0.03204 2.69684 R4 2.05369 -0.01006 0.00000 -0.02374 -0.02374 2.02995 R5 2.72888 -0.01490 0.00000 -0.03204 -0.03204 2.69684 R6 2.04723 -0.00265 0.00000 -0.00620 -0.00620 2.04103 R7 2.04723 -0.00277 0.00000 -0.00646 -0.00646 2.04077 A1 1.97448 -0.00461 0.00000 0.04700 0.01869 1.99317 A2 1.97715 0.02046 0.00000 0.13909 0.11436 2.09151 A3 1.97715 0.01786 0.00000 0.12708 0.10230 2.07945 A4 2.12673 -0.01085 0.00000 -0.03859 -0.03890 2.08783 A5 2.02973 0.02171 0.00000 0.07718 0.07687 2.10660 A6 2.12673 -0.01085 0.00000 -0.03859 -0.03890 2.08783 A7 1.97715 0.01786 0.00000 0.12708 0.10230 2.07945 A8 1.97715 0.02046 0.00000 0.13909 0.11436 2.09151 A9 1.97448 -0.00461 0.00000 0.04700 0.01869 1.99317 D1 -2.27931 -0.02212 0.00000 -0.28364 -0.28962 -2.56893 D2 0.86228 -0.01933 0.00000 -0.23695 -0.24294 0.61934 D3 0.00000 0.00711 0.00000 0.03281 0.03880 0.03880 D4 3.14159 0.00991 0.00000 0.07950 0.08548 -3.05612 D5 3.14159 -0.00991 0.00000 -0.07950 -0.08548 3.05612 D6 -0.86228 0.01933 0.00000 0.23695 0.24294 -0.61934 D7 0.00000 -0.00711 0.00000 -0.03281 -0.03880 -0.03880 D8 2.27931 0.02212 0.00000 0.28364 0.28962 2.56893 Item Value Threshold Converged? Maximum Force 0.022118 0.000450 NO RMS Force 0.014175 0.000300 NO Maximum Displacement 0.179631 0.001800 NO RMS Displacement 0.097008 0.001200 NO Predicted change in Energy=-2.876833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095056 1.240242 -0.116523 2 1 0 -0.706544 1.329800 -1.002134 3 1 0 0.026722 2.162333 0.432533 4 6 0 -0.042460 0.000000 0.587515 5 1 0 0.080956 0.000000 1.654604 6 6 0 -0.095056 -1.240242 -0.116523 7 1 0 0.026722 -2.162333 0.432533 8 1 0 -0.706544 -1.329800 -1.002134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079928 0.000000 3 H 1.080067 1.813576 0.000000 4 C 1.427108 2.176317 2.168984 0.000000 5 H 2.169348 3.073561 2.484368 1.074202 0.000000 6 C 2.480484 2.786277 3.448741 1.427108 2.169348 7 H 3.448741 3.845899 4.324667 2.168984 2.484368 8 H 2.786277 2.659600 3.845899 2.176317 3.073561 6 7 8 6 C 0.000000 7 H 1.080067 0.000000 8 H 1.079928 1.813576 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038390 -0.229179 1.240242 2 1 0 0.505421 -1.157884 1.329800 3 1 0 -0.118926 0.327424 2.162333 4 6 0 -0.038390 0.476821 0.000000 5 1 0 -0.081966 1.550139 0.000000 6 6 0 -0.038390 -0.229179 -1.240242 7 1 0 -0.118926 0.327424 -2.162333 8 1 0 0.505421 -1.157884 -1.329800 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9427423 10.0511145 8.5007388 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.9367894058 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 1.1455 S= 0.6813 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=1317758. SCF Done: E(UHF) = -115.804617599 A.U. after 14 cycles Convg = 0.6754D-08 -V/T = 2.0032 = 0.0000 = 0.0000 = 0.5000 = 1.0723 S= 0.6499 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0723, after 0.7661 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 -0.025133615 -0.007917434 0.026000791 2 1 0.013698543 -0.004046222 -0.006325316 3 1 0.002708677 -0.003059664 -0.001949526 4 6 0.004183110 0.000000000 -0.033526557 5 1 0.013269681 0.000000000 -0.001925340 6 6 -0.025133615 0.007917434 0.026000791 7 1 0.002708677 0.003059664 -0.001949526 8 1 0.013698543 0.004046222 -0.006325316 ------------------------------------------------------------------- Cartesian Forces: Max 0.033526557 RMS 0.013831173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021479329 RMS 0.008679906 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= -2.69D-02 DEPred=-2.88D-02 R= 9.35D-01 SS= 1.41D+00 RLast= 6.02D-01 DXNew= 5.0454D-01 1.8073D+00 Trust test= 9.35D-01 RLast= 6.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01361 0.01506 0.01520 0.02463 0.03842 Eigenvalues --- 0.15945 0.15990 0.16000 0.16000 0.17631 Eigenvalues --- 0.20190 0.34630 0.35592 0.35593 0.35593 Eigenvalues --- 0.35654 0.39034 0.39522 RFO step: Lambda=-2.09307555D-02 EMin= 1.36106882D-02 Quartic linear search produced a step of 1.37408. Iteration 1 RMS(Cart)= 0.08085252 RMS(Int)= 0.15594970 Iteration 2 RMS(Cart)= 0.05410107 RMS(Int)= 0.07356294 Iteration 3 RMS(Cart)= 0.03954606 RMS(Int)= 0.03733263 Iteration 4 RMS(Cart)= 0.00317306 RMS(Int)= 0.03719117 Iteration 5 RMS(Cart)= 0.00011921 RMS(Int)= 0.03719085 Iteration 6 RMS(Cart)= 0.00000739 RMS(Int)= 0.03719085 Iteration 7 RMS(Cart)= 0.00000045 RMS(Int)= 0.03719085 ClnCor: largest displacement from symmetrization is 7.26D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04077 -0.00290 -0.00888 -0.00930 -0.01818 2.02259 R2 2.04103 -0.00330 -0.00852 -0.01193 -0.02045 2.02058 R3 2.69684 -0.02148 -0.04402 -0.07722 -0.12124 2.57560 R4 2.02995 -0.00039 -0.03262 0.02624 -0.00639 2.02356 R5 2.69684 -0.02148 -0.04402 -0.07722 -0.12124 2.57560 R6 2.04103 -0.00330 -0.00852 -0.01193 -0.02045 2.02058 R7 2.04077 -0.00290 -0.00888 -0.00930 -0.01818 2.02259 A1 1.99317 0.00228 0.02568 0.10142 0.05272 2.04589 A2 2.09151 0.00327 0.15714 -0.03821 0.04455 2.13607 A3 2.07945 0.00155 0.14057 -0.04449 0.02171 2.10116 A4 2.08783 -0.00413 -0.05346 0.00920 -0.04502 2.04280 A5 2.10660 0.00823 0.10563 -0.01799 0.08688 2.19348 A6 2.08783 -0.00413 -0.05346 0.00920 -0.04502 2.04280 A7 2.07945 0.00155 0.14057 -0.04449 0.02171 2.10116 A8 2.09151 0.00327 0.15714 -0.03821 0.04455 2.13607 A9 1.99317 0.00228 0.02568 0.10142 0.05272 2.04589 D1 -2.56893 -0.01356 -0.39796 -0.21542 -0.61376 3.10049 D2 0.61934 -0.01263 -0.33382 -0.22576 -0.55999 0.05935 D3 0.03880 0.00181 0.05331 -0.14652 -0.09280 -0.05401 D4 -3.05612 0.00274 0.11745 -0.15686 -0.03903 -3.09515 D5 3.05612 -0.00274 -0.11745 0.15686 0.03903 3.09515 D6 -0.61934 0.01263 0.33382 0.22576 0.55999 -0.05935 D7 -0.03880 -0.00181 -0.05331 0.14652 0.09280 0.05401 D8 2.56893 0.01356 0.39796 0.21542 0.61376 -3.10049 Item Value Threshold Converged? Maximum Force 0.021479 0.000450 NO RMS Force 0.008680 0.000300 NO Maximum Displacement 0.424564 0.001800 NO RMS Displacement 0.162928 0.001200 NO Predicted change in Energy=-1.955035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242656 1.212648 -0.048562 2 1 0 -0.581824 1.310866 -1.058944 3 1 0 -0.046674 2.114479 0.491422 4 6 0 -0.074578 0.000000 0.550492 5 1 0 0.305625 0.000000 1.551545 6 6 0 -0.242656 -1.212648 -0.048562 7 1 0 -0.046674 -2.114479 0.491422 8 1 0 -0.581824 -1.310866 -1.058944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070306 0.000000 3 H 1.069247 1.826421 0.000000 4 C 1.362950 2.136809 2.115488 0.000000 5 H 2.081219 3.052965 2.391443 1.070823 0.000000 6 C 2.425297 2.739349 3.376354 1.362950 2.081219 7 H 3.376354 3.797763 4.228957 2.115488 2.391443 8 H 2.739349 2.621732 3.797763 2.136809 3.052965 6 7 8 6 C 0.000000 7 H 1.069247 0.000000 8 H 1.070306 1.826421 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003220 -0.192985 1.212648 2 1 0 0.056833 -1.257426 1.310866 3 1 0 -0.039604 0.379864 2.114479 4 6 0 0.003220 0.429201 0.000000 5 1 0 -0.092423 1.495744 0.000000 6 6 0 0.003220 -0.192985 -1.212648 7 1 0 -0.039604 0.379864 -2.114479 8 1 0 0.056833 -1.257426 -1.310866 --------------------------------------------------------------------- Rotational constants (GHZ): 57.0794664 10.5781950 8.9266775 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.8443433230 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 1.0305 S= 0.6316 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=1317758. SCF Done: E(UHF) = -115.821314521 A.U. after 14 cycles Convg = 0.7800D-08 -V/T = 2.0006 = 0.0000 = 0.0000 = 0.5000 = 0.9496 S= 0.5953 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9496, after 0.7572 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 -0.004828272 0.020809546 -0.006973350 2 1 -0.000936806 -0.000678523 -0.002701685 3 1 0.000050818 0.003406665 -0.000067234 4 6 0.013040776 0.000000000 0.013963613 5 1 -0.001612256 0.000000000 0.005520925 6 6 -0.004828272 -0.020809546 -0.006973350 7 1 0.000050818 -0.003406665 -0.000067234 8 1 -0.000936806 0.000678523 -0.002701685 ------------------------------------------------------------------- Cartesian Forces: Max 0.020809546 RMS 0.007769002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025928707 RMS 0.007790490 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.67D-02 DEPred=-1.96D-02 R= 8.54D-01 SS= 1.41D+00 RLast= 1.21D+00 DXNew= 8.4853D-01 3.6173D+00 Trust test= 8.54D-01 RLast= 1.21D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01446 0.01506 0.01506 0.01619 0.02779 Eigenvalues --- 0.15962 0.16000 0.16000 0.16080 0.17689 Eigenvalues --- 0.19983 0.35164 0.35592 0.35593 0.35593 Eigenvalues --- 0.35649 0.39034 0.44786 RFO step: Lambda=-3.53703501D-03 EMin= 1.44577564D-02 Quartic linear search produced a step of -0.13641. Iteration 1 RMS(Cart)= 0.04087828 RMS(Int)= 0.00338463 Iteration 2 RMS(Cart)= 0.00197964 RMS(Int)= 0.00275107 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00275107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00275107 ClnCor: largest displacement from symmetrization is 3.49D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02259 0.00279 0.00248 0.00507 0.00755 2.03013 R2 2.02058 0.00285 0.00279 0.00484 0.00763 2.02821 R3 2.57560 0.02593 0.01654 0.04396 0.06050 2.63610 R4 2.02356 0.00459 0.00087 0.01421 0.01508 2.03865 R5 2.57560 0.02593 0.01654 0.04396 0.06050 2.63610 R6 2.02058 0.00285 0.00279 0.00484 0.00763 2.02821 R7 2.02259 0.00279 0.00248 0.00507 0.00755 2.03013 A1 2.04589 -0.00063 -0.00719 0.00876 0.00670 2.05259 A2 2.13607 -0.00253 -0.00608 -0.01803 -0.01898 2.11709 A3 2.10116 0.00315 -0.00296 0.01018 0.01235 2.11351 A4 2.04280 0.00115 0.00614 0.00862 0.01192 2.05473 A5 2.19348 -0.00205 -0.01185 -0.00592 -0.02061 2.17287 A6 2.04280 0.00115 0.00614 0.00862 0.01192 2.05473 A7 2.10116 0.00315 -0.00296 0.01018 0.01235 2.11351 A8 2.13607 -0.00253 -0.00608 -0.01803 -0.01898 2.11709 A9 2.04589 -0.00063 -0.00719 0.00876 0.00670 2.05259 D1 3.10049 0.00154 0.08372 -0.03367 0.05002 -3.13267 D2 0.05935 -0.00154 0.07639 -0.17243 -0.09602 -0.03667 D3 -0.05401 0.00154 0.01266 0.05350 0.06614 0.01213 D4 -3.09515 -0.00154 0.00532 -0.08526 -0.07991 3.10813 D5 3.09515 0.00154 -0.00532 0.08526 0.07991 -3.10813 D6 -0.05935 0.00154 -0.07639 0.17243 0.09602 0.03667 D7 0.05401 -0.00154 -0.01266 -0.05350 -0.06614 -0.01213 D8 -3.10049 -0.00154 -0.08372 0.03367 -0.05002 3.13267 Item Value Threshold Converged? Maximum Force 0.025929 0.000450 NO RMS Force 0.007790 0.000300 NO Maximum Displacement 0.108515 0.001800 NO RMS Displacement 0.040654 0.001200 NO Predicted change in Energy=-2.282982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242820 1.234505 -0.050348 2 1 0 -0.583583 1.301281 -1.066980 3 1 0 -0.078911 2.152768 0.480563 4 6 0 -0.017155 0.000000 0.558747 5 1 0 0.316522 0.000000 1.584652 6 6 0 -0.242820 -1.234505 -0.050348 7 1 0 -0.078911 -2.152768 0.480563 8 1 0 -0.583583 -1.301281 -1.066980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074299 0.000000 3 H 1.073284 1.837011 0.000000 4 C 1.394963 2.158046 2.155072 0.000000 5 H 2.123697 3.087827 2.451487 1.078806 0.000000 6 C 2.469010 2.753157 3.432542 1.394963 2.123697 7 H 3.432542 3.818381 4.305536 2.155072 2.451487 8 H 2.753157 2.602563 3.818381 2.158046 3.087827 6 7 8 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074299 1.837011 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001639 -0.199608 1.234505 2 1 0 -0.035295 -1.271302 1.301281 3 1 0 0.029108 0.355177 2.152768 4 6 0 -0.001639 0.449946 0.000000 5 1 0 0.041883 1.527874 0.000000 6 6 0 -0.001639 -0.199608 -1.234505 7 1 0 0.029108 0.355177 -2.152768 8 1 0 -0.035295 -1.271302 -1.301281 --------------------------------------------------------------------- Rotational constants (GHZ): 54.6110618 10.2441723 8.6268697 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.7892329529 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 0.9582 S= 0.5992 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=1317758. SCF Done: E(UHF) = -115.822880377 A.U. after 13 cycles Convg = 0.3599D-08 -V/T = 2.0024 = 0.0000 = 0.0000 = 0.5000 = 0.9816 S= 0.6098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9816, after 0.7595 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 0.002168617 -0.004578322 0.002285780 2 1 -0.000047330 -0.000255150 0.000444849 3 1 0.000083332 -0.000507807 -0.000710342 4 6 -0.004574947 0.000000000 -0.001394094 5 1 0.000165710 0.000000000 -0.002646480 6 6 0.002168617 0.004578322 0.002285780 7 1 0.000083332 0.000507807 -0.000710342 8 1 -0.000047330 0.000255150 0.000444849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004578322 RMS 0.001976441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005965665 RMS 0.001881513 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.57D-03 DEPred=-2.28D-03 R= 6.86D-01 SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.4270D+00 7.0078D-01 Trust test= 6.86D-01 RLast= 2.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01506 0.01506 0.01562 0.01726 0.02792 Eigenvalues --- 0.15705 0.15992 0.16000 0.16000 0.17815 Eigenvalues --- 0.19628 0.35577 0.35593 0.35593 0.35615 Eigenvalues --- 0.35711 0.39034 0.50145 RFO step: Lambda=-1.11768402D-04 EMin= 1.50591991D-02 Quartic linear search produced a step of -0.21767. Iteration 1 RMS(Cart)= 0.01706551 RMS(Int)= 0.00023492 Iteration 2 RMS(Cart)= 0.00036142 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000232 ClnCor: largest displacement from symmetrization is 1.22D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 -0.00042 -0.00164 0.00106 -0.00059 2.02955 R2 2.02821 -0.00077 -0.00166 0.00033 -0.00134 2.02688 R3 2.63610 -0.00597 -0.01317 0.00419 -0.00898 2.62712 R4 2.03865 -0.00247 -0.00328 -0.00191 -0.00520 2.03345 R5 2.63610 -0.00597 -0.01317 0.00419 -0.00898 2.62712 R6 2.02821 -0.00077 -0.00166 0.00033 -0.00134 2.02688 R7 2.03013 -0.00042 -0.00164 0.00106 -0.00059 2.02955 A1 2.05259 -0.00004 -0.00146 0.00042 -0.00103 2.05156 A2 2.11709 -0.00050 0.00413 -0.00682 -0.00268 2.11440 A3 2.11351 0.00054 -0.00269 0.00640 0.00372 2.11722 A4 2.05473 0.00049 -0.00260 0.00444 0.00184 2.05657 A5 2.17287 -0.00092 0.00449 -0.00753 -0.00304 2.16983 A6 2.05473 0.00049 -0.00260 0.00444 0.00184 2.05657 A7 2.11351 0.00054 -0.00269 0.00640 0.00372 2.11722 A8 2.11709 -0.00050 0.00413 -0.00682 -0.00268 2.11440 A9 2.05259 -0.00004 -0.00146 0.00042 -0.00103 2.05156 D1 -3.13267 -0.00048 -0.01089 -0.00422 -0.01510 3.13541 D2 -0.03667 0.00081 0.02090 0.03181 0.05271 0.01604 D3 0.01213 -0.00039 -0.01440 -0.00583 -0.02023 -0.00810 D4 3.10813 0.00091 0.01739 0.03020 0.04759 -3.12746 D5 -3.10813 -0.00091 -0.01739 -0.03020 -0.04759 3.12746 D6 0.03667 -0.00081 -0.02090 -0.03181 -0.05271 -0.01604 D7 -0.01213 0.00039 0.01440 0.00583 0.02023 0.00810 D8 3.13267 0.00048 0.01089 0.00422 0.01510 -3.13541 Item Value Threshold Converged? Maximum Force 0.005966 0.000450 NO RMS Force 0.001882 0.000300 NO Maximum Displacement 0.047465 0.001800 NO RMS Displacement 0.017131 0.001200 NO Predicted change in Energy=-1.493511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242192 1.229314 -0.048766 2 1 0 -0.586368 1.291335 -1.064222 3 1 0 -0.060510 2.150060 0.470502 4 6 0 -0.042272 0.000000 0.568893 5 1 0 0.309150 0.000000 1.585947 6 6 0 -0.242192 -1.229314 -0.048766 7 1 0 -0.060510 -2.150060 0.470502 8 1 0 -0.586368 -1.291335 -1.064222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073989 0.000000 3 H 1.072578 1.835569 0.000000 4 C 1.390210 2.151895 2.152388 0.000000 5 H 2.118367 3.081054 2.450230 1.076056 0.000000 6 C 2.458627 2.739211 3.423860 1.390210 2.118367 7 H 3.423860 3.804617 4.300121 2.152388 2.450230 8 H 2.739211 2.582670 3.804617 2.151895 3.081054 6 7 8 6 C 0.000000 7 H 1.072578 0.000000 8 H 1.073989 1.835569 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000763 -0.198960 1.229314 2 1 0 0.015508 -1.271056 1.291335 3 1 0 -0.012184 0.351022 2.150060 4 6 0 0.000763 0.450248 0.000000 5 1 0 -0.020384 1.526097 0.000000 6 6 0 0.000763 -0.198960 -1.229314 7 1 0 -0.012184 0.351022 -2.150060 8 1 0 0.015508 -1.271056 -1.291335 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7327088 10.3246694 8.6862948 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9685256598 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9802 S= 0.6091 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=1317758. SCF Done: E(UHF) = -115.823018866 A.U. after 12 cycles Convg = 0.7749D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9764 S= 0.6074 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9764, after 0.7591 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 -0.000290734 -0.001237304 0.001055221 2 1 0.000079800 0.000016303 0.000057980 3 1 -0.000179171 -0.000124743 -0.000220242 4 6 0.001444818 0.000000000 -0.001600385 5 1 -0.000664609 0.000000000 -0.000185532 6 6 -0.000290734 0.001237304 0.001055221 7 1 -0.000179171 0.000124743 -0.000220242 8 1 0.000079800 -0.000016303 0.000057980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600385 RMS 0.000670667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001530629 RMS 0.000500532 Search for a local minimum. Step number 5 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 3 4 5 DE= -1.38D-04 DEPred=-1.49D-04 R= 9.27D-01 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.4270D+00 3.2331D-01 Trust test= 9.27D-01 RLast= 1.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01506 0.01506 0.01579 0.02220 0.03058 Eigenvalues --- 0.15325 0.15998 0.16000 0.16000 0.17575 Eigenvalues --- 0.19612 0.34820 0.35578 0.35593 0.35593 Eigenvalues --- 0.35651 0.39034 0.43141 RFO step: Lambda=-4.34548700D-05 EMin= 1.50591991D-02 Quartic linear search produced a step of -0.15347. Iteration 1 RMS(Cart)= 0.00521265 RMS(Int)= 0.00002979 Iteration 2 RMS(Cart)= 0.00004431 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 ClnCor: largest displacement from symmetrization is 8.68D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 -0.00008 0.00009 -0.00044 -0.00035 2.02919 R2 2.02688 -0.00024 0.00020 -0.00103 -0.00082 2.02606 R3 2.62712 -0.00153 0.00138 -0.00619 -0.00481 2.62230 R4 2.03345 -0.00039 0.00080 -0.00268 -0.00188 2.03157 R5 2.62712 -0.00153 0.00138 -0.00619 -0.00481 2.62230 R6 2.02688 -0.00024 0.00020 -0.00103 -0.00082 2.02606 R7 2.02955 -0.00008 0.00009 -0.00044 -0.00035 2.02919 A1 2.05156 -0.00013 0.00016 -0.00172 -0.00156 2.05000 A2 2.11440 -0.00008 0.00041 -0.00074 -0.00033 2.11408 A3 2.11722 0.00021 -0.00057 0.00246 0.00189 2.11911 A4 2.05657 0.00009 -0.00028 0.00032 0.00003 2.05660 A5 2.16983 -0.00016 0.00047 -0.00033 0.00013 2.16997 A6 2.05657 0.00009 -0.00028 0.00032 0.00003 2.05660 A7 2.11722 0.00021 -0.00057 0.00246 0.00189 2.11911 A8 2.11440 -0.00008 0.00041 -0.00074 -0.00033 2.11408 A9 2.05156 -0.00013 0.00016 -0.00172 -0.00156 2.05000 D1 3.13541 0.00027 0.00232 0.00769 0.01000 -3.13777 D2 0.01604 -0.00037 -0.00809 -0.00910 -0.01719 -0.00115 D3 -0.00810 0.00024 0.00310 0.00942 0.01252 0.00443 D4 -3.12746 -0.00041 -0.00730 -0.00737 -0.01467 3.14105 D5 3.12746 0.00041 0.00730 0.00737 0.01467 -3.14105 D6 -0.01604 0.00037 0.00809 0.00910 0.01719 0.00115 D7 0.00810 -0.00024 -0.00310 -0.00942 -0.01252 -0.00443 D8 -3.13541 -0.00027 -0.00232 -0.00769 -0.01000 3.13777 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.017288 0.001800 NO RMS Displacement 0.005229 0.001200 NO Predicted change in Energy=-2.685010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241733 1.227105 -0.048004 2 1 0 -0.585884 1.288782 -1.063291 3 1 0 -0.065716 2.148520 0.471131 4 6 0 -0.033123 0.000000 0.565433 5 1 0 0.308526 0.000000 1.584762 6 6 0 -0.241733 -1.227105 -0.048004 7 1 0 -0.065716 -2.148520 0.471131 8 1 0 -0.585884 -1.288782 -1.063291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073803 0.000000 3 H 1.072142 1.834168 0.000000 4 C 1.387663 2.149242 2.150835 0.000000 5 H 2.115300 3.077842 2.448748 1.075061 0.000000 6 C 2.454209 2.734764 3.419843 1.387663 2.115300 7 H 3.419843 3.800009 4.297040 2.150835 2.448748 8 H 2.734764 2.577565 3.800009 2.149242 3.077842 6 7 8 6 C 0.000000 7 H 1.072142 0.000000 8 H 1.073803 1.834168 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000157 -0.198386 1.227105 2 1 0 -0.001212 -1.270415 1.288782 3 1 0 0.000339 0.349777 2.148520 4 6 0 -0.000157 0.449551 0.000000 5 1 0 0.004568 1.524601 0.000000 6 6 0 -0.000157 -0.198386 -1.227105 7 1 0 0.000339 0.349777 -2.148520 8 1 0 -0.001212 -1.270415 -1.288782 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8746151 10.3579726 8.7132834 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0569033965 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 0.9757 S= 0.6071 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=1317758. SCF Done: E(UHF) = -115.823037538 A.U. after 11 cycles Convg = 0.8815D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9737 S= 0.6062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9737, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012232 0.000575197 -0.000330120 2 1 -0.000002337 0.000034875 -0.000131911 3 1 -0.000024297 0.000094185 0.000035204 4 6 -0.000277438 0.000000000 0.000537662 5 1 0.000355170 0.000000000 0.000315993 6 6 -0.000012232 -0.000575197 -0.000330120 7 1 -0.000024297 -0.000094185 0.000035204 8 1 -0.000002337 -0.000034875 -0.000131911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575197 RMS 0.000252542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000817300 RMS 0.000259737 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -1.87D-05 DEPred=-2.69D-05 R= 6.95D-01 SS= 1.41D+00 RLast= 4.00D-02 DXNew= 1.4270D+00 1.1997D-01 Trust test= 6.95D-01 RLast= 4.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01506 0.01506 0.01611 0.02336 0.03249 Eigenvalues --- 0.14514 0.16000 0.16000 0.16000 0.17662 Eigenvalues --- 0.19484 0.35451 0.35593 0.35593 0.35639 Eigenvalues --- 0.35974 0.39034 0.50585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.56960689D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76737 0.23263 Iteration 1 RMS(Cart)= 0.00128465 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 ClnCor: largest displacement from symmetrization is 3.48D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02919 0.00013 0.00008 0.00020 0.00028 2.02947 R2 2.02606 0.00009 0.00019 0.00002 0.00021 2.02627 R3 2.62230 0.00082 0.00112 0.00051 0.00163 2.62393 R4 2.03157 0.00041 0.00044 0.00054 0.00098 2.03255 R5 2.62230 0.00082 0.00112 0.00051 0.00163 2.62393 R6 2.02606 0.00009 0.00019 0.00002 0.00021 2.02627 R7 2.02919 0.00013 0.00008 0.00020 0.00028 2.02947 A1 2.05000 -0.00004 0.00036 -0.00031 0.00005 2.05005 A2 2.11408 0.00002 0.00008 -0.00009 -0.00001 2.11407 A3 2.11911 0.00002 -0.00044 0.00040 -0.00004 2.11907 A4 2.05660 0.00003 -0.00001 0.00023 0.00024 2.05684 A5 2.16997 -0.00007 -0.00003 -0.00046 -0.00047 2.16950 A6 2.05660 0.00003 -0.00001 0.00023 0.00024 2.05684 A7 2.11911 0.00002 -0.00044 0.00040 -0.00004 2.11907 A8 2.11408 0.00002 0.00008 -0.00009 -0.00001 2.11407 A9 2.05000 -0.00004 0.00036 -0.00031 0.00005 2.05005 D1 -3.13777 -0.00011 -0.00233 -0.00169 -0.00402 3.14139 D2 -0.00115 0.00004 0.00400 -0.00293 0.00107 -0.00008 D3 0.00443 -0.00010 -0.00291 -0.00187 -0.00479 -0.00036 D4 3.14105 0.00004 0.00341 -0.00311 0.00030 3.14136 D5 -3.14105 -0.00004 -0.00341 0.00311 -0.00030 -3.14136 D6 0.00115 -0.00004 -0.00400 0.00293 -0.00107 0.00008 D7 -0.00443 0.00010 0.00291 0.00187 0.00479 0.00036 D8 3.13777 0.00011 0.00233 0.00169 0.00402 -3.14139 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.003849 0.001800 NO RMS Displacement 0.001284 0.001200 NO Predicted change in Energy=-2.600391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241929 1.227717 -0.048113 2 1 0 -0.585360 1.289138 -1.063817 3 1 0 -0.066558 2.149334 0.471113 4 6 0 -0.034128 0.000000 0.566326 5 1 0 0.310563 0.000000 1.585177 6 6 0 -0.241929 -1.227717 -0.048113 7 1 0 -0.066558 -2.149334 0.471113 8 1 0 -0.585360 -1.289138 -1.063817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073952 0.000000 3 H 1.072254 1.834421 0.000000 4 C 1.388527 2.150140 2.151686 0.000000 5 H 2.116642 3.079241 2.450101 1.075578 0.000000 6 C 2.455434 2.735719 3.421231 1.388527 2.116642 7 H 3.421231 3.801086 4.298667 2.151686 2.450101 8 H 2.735719 2.578277 3.801086 2.150140 3.079241 6 7 8 6 C 0.000000 7 H 1.072254 0.000000 8 H 1.073952 1.834421 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000008 -0.198594 1.227717 2 1 0 -0.000079 -1.270788 1.289138 3 1 0 0.000209 0.349448 2.149334 4 6 0 -0.000008 0.450033 0.000000 5 1 0 -0.000122 1.525611 0.000000 6 6 0 -0.000008 -0.198594 -1.227717 7 1 0 0.000209 0.349448 -2.149334 8 1 0 -0.000079 -1.270788 -1.289138 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8049299 10.3484373 8.7047747 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0265679403 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 0.9740 S= 0.6063 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=1317758. SCF Done: E(UHF) = -115.823040102 A.U. after 10 cycles Convg = 0.8394D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, 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 -0.000006595 -0.000012743 -0.000003229 2 1 -0.000003045 0.000002280 -0.000001559 3 1 0.000005421 0.000008146 -0.000005919 4 6 0.000020762 0.000000000 0.000018511 5 1 -0.000012324 0.000000000 0.000002902 6 6 -0.000006595 0.000012743 -0.000003229 7 1 0.000005421 -0.000008146 -0.000005919 8 1 -0.000003045 -0.000002280 -0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020762 RMS 0.000008322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026900 RMS 0.000008171 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -2.56D-06 DEPred=-2.60D-06 R= 9.86D-01 SS= 1.41D+00 RLast= 9.35D-03 DXNew= 1.4270D+00 2.8059D-02 Trust test= 9.86D-01 RLast= 9.35D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01506 0.01506 0.01696 0.02361 0.03251 Eigenvalues --- 0.13990 0.16000 0.16000 0.16000 0.17718 Eigenvalues --- 0.19099 0.35415 0.35593 0.35593 0.35622 Eigenvalues --- 0.36054 0.39034 0.50619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96849 0.02545 0.00606 Iteration 1 RMS(Cart)= 0.00019247 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 8.41D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02947 0.00000 -0.00001 0.00002 0.00001 2.02949 R2 2.02627 0.00001 0.00000 0.00002 0.00001 2.02628 R3 2.62393 0.00000 -0.00002 0.00004 0.00001 2.62395 R4 2.03255 0.00000 -0.00002 0.00003 0.00001 2.03256 R5 2.62393 0.00000 -0.00002 0.00004 0.00001 2.62395 R6 2.02627 0.00001 0.00000 0.00002 0.00001 2.02628 R7 2.02947 0.00000 -0.00001 0.00002 0.00001 2.02949 A1 2.05005 -0.00001 0.00001 -0.00003 -0.00002 2.05003 A2 2.11407 0.00000 0.00000 -0.00004 -0.00003 2.11403 A3 2.11907 0.00001 -0.00001 0.00006 0.00005 2.11912 A4 2.05684 0.00001 -0.00001 0.00009 0.00008 2.05692 A5 2.16950 -0.00003 0.00001 -0.00018 -0.00016 2.16934 A6 2.05684 0.00001 -0.00001 0.00009 0.00008 2.05692 A7 2.11907 0.00001 -0.00001 0.00006 0.00005 2.11912 A8 2.11407 0.00000 0.00000 -0.00004 -0.00003 2.11403 A9 2.05005 -0.00001 0.00001 -0.00003 -0.00002 2.05003 D1 3.14139 0.00000 0.00007 0.00016 0.00022 -3.14157 D2 -0.00008 0.00000 0.00007 0.00003 0.00010 0.00002 D3 -0.00036 0.00001 0.00007 0.00031 0.00039 0.00003 D4 3.14136 0.00000 0.00008 0.00018 0.00026 -3.14157 D5 -3.14136 0.00000 -0.00008 -0.00018 -0.00026 3.14157 D6 0.00008 0.00000 -0.00007 -0.00003 -0.00010 -0.00002 D7 0.00036 -0.00001 -0.00007 -0.00031 -0.00039 -0.00003 D8 -3.14139 0.00000 -0.00007 -0.00016 -0.00022 3.14157 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-9.219033D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0723 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0756 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(6,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4593 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.127 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4136 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8484 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3032 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8484 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.4136 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.127 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4593 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0114 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0045 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0205 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0136 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0136 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0045 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0205 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241929 1.227717 -0.048113 2 1 0 -0.585360 1.289138 -1.063817 3 1 0 -0.066558 2.149334 0.471113 4 6 0 -0.034128 0.000000 0.566326 5 1 0 0.310563 0.000000 1.585177 6 6 0 -0.241929 -1.227717 -0.048113 7 1 0 -0.066558 -2.149334 0.471113 8 1 0 -0.585360 -1.289138 -1.063817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073952 0.000000 3 H 1.072254 1.834421 0.000000 4 C 1.388527 2.150140 2.151686 0.000000 5 H 2.116642 3.079241 2.450101 1.075578 0.000000 6 C 2.455434 2.735719 3.421231 1.388527 2.116642 7 H 3.421231 3.801086 4.298667 2.151686 2.450101 8 H 2.735719 2.578277 3.801086 2.150140 3.079241 6 7 8 6 C 0.000000 7 H 1.072254 0.000000 8 H 1.073952 1.834421 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000008 -0.198594 1.227717 2 1 0 -0.000079 -1.270788 1.289138 3 1 0 0.000209 0.349448 2.149334 4 6 0 -0.000008 0.450033 0.000000 5 1 0 -0.000122 1.525611 0.000000 6 6 0 -0.000008 -0.198594 -1.227717 7 1 0 0.000209 0.349448 -2.149334 8 1 0 -0.000079 -1.270788 -1.289138 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8049299 10.3484373 8.7047747 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.17296 -11.17269 -11.16513 -1.07194 -0.94489 Alpha occ. eigenvalues -- -0.75873 -0.65682 -0.60322 -0.54001 -0.50760 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28172 0.30867 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39119 0.53008 0.58433 0.87935 0.90295 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02666 1.08346 1.12330 Alpha virt. eigenvalues -- 1.12845 1.30906 1.34491 1.38285 1.41030 Alpha virt. eigenvalues -- 1.56117 1.60757 1.73853 1.82611 2.07172 Beta occ. eigenvalues -- -11.18024 -11.15335 -11.15309 -1.05744 -0.86918 Beta occ. eigenvalues -- -0.74872 -0.64758 -0.59271 -0.52855 -0.50412 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27092 0.28821 0.31855 0.34897 Beta virt. eigenvalues -- 0.38797 0.39229 0.53164 0.59059 0.88560 Beta virt. eigenvalues -- 0.90774 1.00469 1.03561 1.09281 1.10781 Beta virt. eigenvalues -- 1.11226 1.13331 1.31476 1.35481 1.38389 Beta virt. eigenvalues -- 1.41728 1.56675 1.61113 1.74690 1.86434 Beta virt. eigenvalues -- 2.06957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343573 0.392799 0.389383 0.386974 -0.036118 -0.089391 2 H 0.392799 0.465829 -0.020250 -0.051644 0.001809 0.001490 3 H 0.389383 -0.020250 0.463681 -0.045924 -0.001181 0.002233 4 C 0.386974 -0.051644 -0.045924 5.309722 0.398690 0.386974 5 H -0.036118 0.001809 -0.001181 0.398690 0.444048 -0.036118 6 C -0.089391 0.001490 0.002233 0.386974 -0.036118 5.343573 7 H 0.002233 0.000019 -0.000043 -0.045924 -0.001181 0.389383 8 H 0.001490 0.001594 0.000019 -0.051644 0.001809 0.392799 7 8 1 C 0.002233 0.001490 2 H 0.000019 0.001594 3 H -0.000043 0.000019 4 C -0.045924 -0.051644 5 H -0.001181 0.001809 6 C 0.389383 0.392799 7 H 0.463681 -0.020250 8 H -0.020250 0.465829 Mulliken atomic charges: 1 1 C -0.390943 2 H 0.208353 3 H 0.212083 4 C -0.287226 5 H 0.228241 6 C -0.390943 7 H 0.212083 8 H 0.208353 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029493 4 C -0.058985 6 C 0.029493 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159766 -0.018444 -0.018093 -0.008410 -0.004159 -0.030206 2 H -0.018444 -0.072378 0.002513 0.002703 -0.000001 0.000024 3 H -0.018093 0.002513 -0.074773 0.002571 0.000210 -0.000020 4 C -0.008410 0.002703 0.002571 -0.881497 0.015426 -0.008410 5 H -0.004159 -0.000001 0.000210 0.015426 0.050416 -0.004159 6 C -0.030206 0.000024 -0.000020 -0.008410 -0.004159 1.159766 7 H -0.000020 -0.000010 0.000005 0.002571 0.000210 -0.018093 8 H 0.000024 -0.000069 -0.000010 0.002703 -0.000001 -0.018444 7 8 1 C -0.000020 0.000024 2 H -0.000010 -0.000069 3 H 0.000005 -0.000010 4 C 0.002571 0.002703 5 H 0.000210 -0.000001 6 C -0.018093 -0.018444 7 H -0.074773 0.002513 8 H 0.002513 -0.072378 Mulliken atomic spin densities: 1 1 C 1.080458 2 H -0.085662 3 H -0.087597 4 C -0.872342 5 H 0.057943 6 C 1.080458 7 H -0.087597 8 H -0.085662 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3676 YY= -17.6636 ZZ= -17.7680 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1012 YY= 1.6028 ZZ= 1.4983 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.4371 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0199 XXZ= 0.0000 XZZ= 0.0018 YZZ= 0.9628 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3131 YYYY= -45.4727 ZZZZ= -155.9676 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2318 XXZZ= -35.6069 YYZZ= -34.6757 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0010 N-N= 6.502656794029D+01 E-N=-5.939318891394D+02 KE= 1.727145153903D+02 Symmetry A' KE= 1.126142829120D+02 Symmetry A" KE= 6.010023247825D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18467 207.60986 74.08036 69.25119 2 H(1) -0.02146 -95.93673 -34.23261 -32.00105 3 H(1) -0.02193 -98.03700 -34.98204 -32.70162 4 C(13) -0.16277 -182.97901 -65.29146 -61.03523 5 H(1) 0.01482 66.25552 23.64162 22.10046 6 C(13) 0.18467 207.60986 74.08036 69.25119 7 H(1) -0.02193 -98.03700 -34.98204 -32.70162 8 H(1) -0.02146 -95.93673 -34.23261 -32.00105 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.733088 -0.365505 -0.367583 2 Atom -0.011590 0.067067 -0.055478 3 Atom -0.009546 -0.022607 0.032154 4 Atom -0.478618 0.218548 0.260069 5 Atom -0.004177 -0.037913 0.042090 6 Atom 0.733088 -0.365505 -0.367583 7 Atom -0.009546 -0.022607 0.032154 8 Atom -0.011590 0.067067 -0.055478 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000122 -0.000144 0.014904 2 Atom 0.000005 -0.000007 -0.003687 3 Atom 0.000008 0.000016 0.063099 4 Atom -0.000047 0.000000 0.000000 5 Atom 0.000006 0.000000 0.000000 6 Atom -0.000122 0.000144 -0.014904 7 Atom 0.000008 -0.000016 -0.063099 8 Atom 0.000005 0.000007 0.003687 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.191 -18.266 -17.076 0.0000 -0.6821 0.7313 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.0002 0.7313 0.6821 Bcc 0.7331 98.373 35.102 32.814 1.0000 -0.0001 -0.0001 Baa -0.0556 -29.659 -10.583 -9.893 0.0001 0.0300 0.9995 2 H(1) Bbb -0.0116 -6.184 -2.206 -2.063 1.0000 -0.0001 -0.0001 Bcc 0.0672 35.843 12.790 11.956 0.0001 0.9995 -0.0300 Baa -0.0640 -34.153 -12.187 -11.392 0.0000 0.8361 -0.5486 3 H(1) Bbb -0.0095 -5.094 -1.817 -1.699 1.0000 -0.0002 -0.0002 Bcc 0.0736 39.247 14.004 13.091 0.0002 0.5486 0.8361 Baa -0.4786 -64.226 -22.917 -21.423 1.0000 0.0001 0.0000 4 C(13) Bbb 0.2185 29.327 10.465 9.782 -0.0001 1.0000 0.0000 Bcc 0.2601 34.899 12.453 11.641 0.0000 0.0000 1.0000 Baa -0.0379 -20.229 -7.218 -6.748 -0.0002 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.229 -0.795 -0.743 1.0000 0.0002 0.0000 Bcc 0.0421 22.457 8.013 7.491 0.0000 0.0000 1.0000 Baa -0.3815 -51.191 -18.266 -17.076 0.0000 0.6821 0.7313 6 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.0002 0.7313 -0.6821 Bcc 0.7331 98.373 35.102 32.814 1.0000 -0.0001 0.0001 Baa -0.0640 -34.153 -12.187 -11.392 0.0000 0.8361 0.5486 7 H(1) Bbb -0.0095 -5.094 -1.817 -1.699 1.0000 -0.0002 0.0002 Bcc 0.0736 39.247 14.004 13.091 -0.0002 -0.5486 0.8361 Baa -0.0556 -29.659 -10.583 -9.893 -0.0001 -0.0300 0.9995 8 H(1) Bbb -0.0116 -6.184 -2.206 -2.063 1.0000 -0.0001 0.0001 Bcc 0.0672 35.843 12.790 11.956 0.0001 0.9995 0.0300 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-269|FOpt|UHF|3-21G|C3H5(2)|RG2010|07-Mar-2013|0||# opt u hf/3-21g geom=connectivity||AllylFragment_321G_Optimisation2||0,2|C,-0 .2419292386,1.2277168921,-0.048113172|H,-0.5853603357,1.2891383709,-1. 0638171681|H,-0.0665584697,2.1493336947,0.4711130791|C,-0.034128493,0. ,0.5663264328|H,0.3105630017,0.,1.5851767488|C,-0.2419292386,-1.227716 8921,-0.048113172|H,-0.0665584697,-2.1493336947,0.4711130791|H,-0.5853 603357,-1.2891383709,-1.0638171681||Version=EM64W-G09RevC.01|State=2-A "|HF=-115.8230401|S2=0.974636|S2-1=0.|S2A=0.758972|RMSD=8.394e-009|RMS F=8.322e-006|Dipole=0.0036278,0.,0.0108912|Quadrupole=-1.9467577,1.113 9848,0.832773,0.,1.0612835,0.|PG=CS [SG(C1H1),X(C2H4)]||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 12:10:02 2013.