Entering Link 1 = C:\G09W\l1.exe PID= 5700. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 05-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Chair and Boat\AllylFragment3 21GOpt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- AllylFragment_321G_Optimisation ------------------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -1.79482 0.53538 -0.05463 H -1.66661 0.49114 -1.116 H -2.46776 -0.13966 0.43156 C -1.01082 1.57058 0.77319 H -1.42815 2.53947 0.95208 C 0.37381 1.21132 1.34356 H 0.45426 0.77111 2.31549 H 1.25541 1.40191 0.76793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -90.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -90.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 90.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794822 0.535377 -0.054631 2 1 0 -1.666608 0.491143 -1.116000 3 1 0 -2.467761 -0.139655 0.431561 4 6 0 -1.010823 1.570584 0.773194 5 1 0 -1.428146 2.539470 0.952077 6 6 0 0.373810 1.211317 1.343561 7 1 0 0.454259 0.771108 2.315489 8 1 0 1.255412 1.401906 0.767927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.540000 2.272510 2.272510 0.000000 5 H 2.272510 2.920522 2.920522 1.070000 0.000000 6 C 2.667358 3.275882 3.275882 1.540000 2.272510 7 H 3.275882 4.043708 3.594005 2.272510 2.920522 8 H 3.275882 3.594005 4.043708 2.272510 2.920522 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.333679 -0.234348 2 1 0 0.926647 1.797003 -0.501848 3 1 0 -0.926647 1.797003 -0.501848 4 6 0 0.000000 0.000000 0.535652 5 1 0 0.000000 0.000000 1.605652 6 6 0 0.000000 -1.333679 -0.234348 7 1 0 -0.926647 -1.797003 -0.501848 8 1 0 0.926647 -1.797003 -0.501848 --------------------------------------------------------------------- Rotational constants (GHZ): 42.7113864 8.5413773 7.8869849 Standard basis: 3-21G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 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 60.8314465239 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 16 4 6 11 NBsUse= 37 1.00D-06 NBFU= 16 4 6 11 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 (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) Virtual (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 2-B2. 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=1317870. SCF Done: E(UHF) = -115.569156652 A.U. after 15 cycles Convg = 0.2699D-08 -V/T = 2.0045 = 0.0000 = 0.0000 = 0.5000 = 0.7849 S= 0.5173 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7849, after 0.7505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state is 2-B2. Alpha occ. eigenvalues -- -11.34199 -11.14598 -11.14550 -1.05402 -0.91194 Alpha occ. eigenvalues -- -0.80260 -0.62434 -0.58893 -0.56151 -0.55761 Alpha occ. eigenvalues -- -0.32559 -0.30423 Alpha virt. eigenvalues -- 0.01862 0.27607 0.31470 0.32516 0.37647 Alpha virt. eigenvalues -- 0.40005 0.43157 0.44026 0.92241 0.94886 Alpha virt. eigenvalues -- 0.96383 0.97489 1.00527 1.06790 1.09525 Alpha virt. eigenvalues -- 1.09872 1.16034 1.20541 1.32042 1.32838 Alpha virt. eigenvalues -- 1.39075 1.40225 1.69645 1.83379 1.90015 Beta occ. eigenvalues -- -11.34393 -11.13012 -11.12969 -1.03119 -0.85577 Beta occ. eigenvalues -- -0.77670 -0.60610 -0.57894 -0.55438 -0.54753 Beta occ. eigenvalues -- -0.16873 Beta virt. eigenvalues -- 0.01412 0.11148 0.28313 0.32681 0.34134 Beta virt. eigenvalues -- 0.38289 0.40766 0.44902 0.45151 0.92144 Beta virt. eigenvalues -- 0.98219 0.98413 1.02281 1.04925 1.07302 Beta virt. eigenvalues -- 1.09927 1.15797 1.16439 1.21275 1.32137 Beta virt. eigenvalues -- 1.33972 1.39665 1.40470 1.71212 1.84196 Beta virt. eigenvalues -- 1.92952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.723712 0.377031 0.377031 0.297855 -0.090215 -0.053973 2 H 0.377031 0.427383 -0.012584 -0.033847 0.001566 0.001648 3 H 0.377031 -0.012584 0.427383 -0.033847 0.001566 0.001648 4 C 0.297855 -0.033847 -0.033847 5.153675 0.317936 0.297855 5 H -0.090215 0.001566 0.001566 0.317936 0.610440 -0.090215 6 C -0.053973 0.001648 0.001648 0.297855 -0.090215 5.723712 7 H 0.001648 0.000018 -0.000118 -0.033847 0.001566 0.377031 8 H 0.001648 -0.000118 0.000018 -0.033847 0.001566 0.377031 7 8 1 C 0.001648 0.001648 2 H 0.000018 -0.000118 3 H -0.000118 0.000018 4 C -0.033847 -0.033847 5 H 0.001566 0.001566 6 C 0.377031 0.377031 7 H 0.427383 -0.012584 8 H -0.012584 0.427383 Mulliken atomic charges: 1 1 C -0.634736 2 H 0.238904 3 H 0.238904 4 C 0.068068 5 H 0.245789 6 C -0.634736 7 H 0.238904 8 H 0.238904 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156929 4 C 0.313857 6 C -0.156929 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.801318 -0.012372 -0.012372 -0.018931 0.031972 -0.076725 2 H -0.012372 -0.051651 0.000135 -0.000092 -0.000523 0.000907 3 H -0.012372 0.000135 -0.051651 -0.000092 -0.000523 0.000907 4 C -0.018931 -0.000092 -0.000092 -0.141837 0.028973 -0.018931 5 H 0.031972 -0.000523 -0.000523 0.028973 -0.114650 0.031972 6 C -0.076725 0.000907 0.000907 -0.018931 0.031972 0.801318 7 H 0.000907 -0.000012 -0.000015 -0.000092 -0.000523 -0.012372 8 H 0.000907 -0.000015 -0.000012 -0.000092 -0.000523 -0.012372 7 8 1 C 0.000907 0.000907 2 H -0.000012 -0.000015 3 H -0.000015 -0.000012 4 C -0.000092 -0.000092 5 H -0.000523 -0.000523 6 C -0.012372 -0.012372 7 H -0.051651 0.000135 8 H 0.000135 -0.051651 Mulliken atomic spin densities: 1 1 C 0.714703 2 H -0.063623 3 H -0.063623 4 C -0.151092 5 H -0.023823 6 C 0.714703 7 H -0.063623 8 H -0.063623 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 201.7164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.5426 Tot= 1.5426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4574 YY= -22.6606 ZZ= -21.4796 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0751 YY= -2.1281 ZZ= -0.9470 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.5827 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4638 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.1090 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3599 YYYY= -202.1622 ZZZZ= -50.3311 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.2964 XXZZ= -13.2409 YYZZ= -44.5538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.083144652389D+01 E-N=-5.796465395003D+02 KE= 1.717825213170D+02 Symmetry A1 KE= 1.096984976548D+02 Symmetry A2 KE= 2.877563301503D+00 Symmetry B1 KE= 2.700865815648D+00 Symmetry B2 KE= 5.650559454498D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.13966 157.00623 56.02373 52.37164 2 H(1) -0.01541 -68.87805 -24.57740 -22.97524 3 H(1) -0.01541 -68.87805 -24.57740 -22.97524 4 C(13) -0.04710 -52.95031 -18.89399 -17.66232 5 H(1) -0.00560 -25.01488 -8.92593 -8.34407 6 C(13) 0.13966 157.00623 56.02373 52.37164 7 H(1) -0.01541 -68.87805 -24.57740 -22.97524 8 H(1) -0.01541 -68.87805 -24.57740 -22.97524 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.312033 0.128325 0.183708 2 Atom 0.032744 -0.006720 -0.026024 3 Atom 0.032744 -0.006720 -0.026024 4 Atom -0.013369 0.019791 -0.006422 5 Atom -0.009992 0.003281 0.006712 6 Atom -0.312033 0.128325 0.183708 7 Atom 0.032744 -0.006720 -0.026024 8 Atom 0.032744 -0.006720 -0.026024 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.495941 2 Atom 0.042693 -0.021557 0.009579 3 Atom -0.042693 0.021557 0.009579 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.495941 7 Atom 0.042693 0.021557 -0.009579 8 Atom -0.042693 -0.021557 -0.009579 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3407 -45.718 -16.313 -15.250 0.0000 0.7265 -0.6871 1 C(13) Bbb -0.3120 -41.872 -14.941 -13.967 1.0000 0.0000 0.0000 Bcc 0.6527 87.590 31.254 29.217 0.0000 0.6871 0.7265 Baa -0.0507 -27.069 -9.659 -9.029 0.4733 -0.5996 0.6454 2 H(1) Bbb -0.0113 -6.041 -2.156 -2.015 -0.2348 0.6203 0.7484 Bcc 0.0621 33.110 11.814 11.044 0.8490 0.5058 -0.1528 Baa -0.0507 -27.069 -9.659 -9.029 -0.4733 -0.5996 0.6454 3 H(1) Bbb -0.0113 -6.041 -2.156 -2.015 0.2348 0.6203 0.7484 Bcc 0.0621 33.110 11.814 11.044 0.8490 -0.5058 0.1528 Baa -0.0134 -1.794 -0.640 -0.598 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0064 -0.862 -0.308 -0.287 0.0000 0.0000 1.0000 Bcc 0.0198 2.656 0.948 0.886 0.0000 1.0000 0.0000 Baa -0.0100 -5.331 -1.902 -1.778 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0033 1.750 0.625 0.584 0.0000 1.0000 0.0000 Bcc 0.0067 3.581 1.278 1.195 0.0000 0.0000 1.0000 Baa -0.3407 -45.718 -16.313 -15.250 0.0000 0.7265 0.6871 6 C(13) Bbb -0.3120 -41.872 -14.941 -13.967 1.0000 0.0000 0.0000 Bcc 0.6527 87.590 31.254 29.217 0.0000 -0.6871 0.7265 Baa -0.0507 -27.069 -9.659 -9.029 -0.4733 0.5996 0.6454 7 H(1) Bbb -0.0113 -6.041 -2.156 -2.015 0.2348 -0.6203 0.7484 Bcc 0.0621 33.110 11.814 11.044 0.8490 0.5058 0.1528 Baa -0.0507 -27.069 -9.659 -9.029 0.4733 0.5996 0.6454 8 H(1) Bbb -0.0113 -6.041 -2.156 -2.015 -0.2348 -0.6203 0.7484 Bcc 0.0621 33.110 11.814 11.044 0.8490 -0.5058 -0.1528 --------------------------------------------------------------------------------- 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 0.032460781 0.033546240 0.030478257 2 1 0.006397094 0.002308979 -0.001104025 3 1 0.002529718 -0.000736051 0.006366461 4 6 0.022502064 -0.052242305 -0.009645354 5 1 -0.005626952 0.013063910 0.002411954 6 6 -0.050254467 0.007764775 -0.022851117 7 1 -0.005937808 -0.003375289 0.000907155 8 1 -0.002070432 -0.000330259 -0.006563331 ------------------------------------------------------------------- Cartesian Forces: Max 0.052242305 RMS 0.020353773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063889896 RMS 0.020156240 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 --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-3.32425893D-02 EMin= 2.36824106D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.16463727 RMS(Int)= 0.00564353 Iteration 2 RMS(Cart)= 0.00557890 RMS(Int)= 0.00151867 Iteration 3 RMS(Cart)= 0.00002283 RMS(Int)= 0.00151852 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151852 ClnCor: largest displacement from symmetrization is 8.21D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00177 0.00000 0.00404 0.00404 2.02604 R2 2.02201 0.00177 0.00000 0.00404 0.00404 2.02604 R3 2.91018 -0.06389 0.00000 -0.18592 -0.18592 2.72425 R4 2.02201 0.01443 0.00000 0.03297 0.03297 2.05497 R5 2.91018 -0.06389 0.00000 -0.18592 -0.18592 2.72425 R6 2.02201 0.00177 0.00000 0.00404 0.00404 2.02604 R7 2.02201 0.00177 0.00000 0.00404 0.00404 2.02604 A1 2.09440 0.00794 0.00000 0.03806 0.03500 2.12940 A2 2.09440 -0.00397 0.00000 -0.01903 -0.02205 2.07235 A3 2.09440 -0.00397 0.00000 -0.01903 -0.02205 2.07235 A4 2.09440 0.01365 0.00000 0.04994 0.04994 2.14434 A5 2.09440 -0.02730 0.00000 -0.09989 -0.09989 1.99451 A6 2.09440 0.01365 0.00000 0.04994 0.04994 2.14434 A7 2.09440 -0.00397 0.00000 -0.01903 -0.02205 2.07235 A8 2.09440 -0.00397 0.00000 -0.01903 -0.02205 2.07235 A9 2.09440 0.00794 0.00000 0.03806 0.03500 2.12940 D1 1.57080 0.00273 0.00000 0.07094 0.07074 1.64154 D2 -1.57080 0.00273 0.00000 0.07094 0.07074 -1.50005 D3 -1.57080 -0.00273 0.00000 -0.07094 -0.07074 -1.64154 D4 1.57080 -0.00273 0.00000 -0.07094 -0.07074 1.50005 D5 -1.57080 0.00273 0.00000 0.07094 0.07074 -1.50005 D6 1.57080 -0.00273 0.00000 -0.07094 -0.07074 1.50005 D7 1.57080 0.00273 0.00000 0.07094 0.07074 1.64154 D8 -1.57080 -0.00273 0.00000 -0.07094 -0.07074 -1.64154 Item Value Threshold Converged? Maximum Force 0.063890 0.000450 NO RMS Force 0.020156 0.000300 NO Maximum Displacement 0.328579 0.001800 NO RMS Displacement 0.166644 0.001200 NO Predicted change in Energy=-1.868174D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706246 0.592533 0.014520 2 1 0 -1.492732 0.507309 -1.032677 3 1 0 -2.303473 -0.131038 0.533404 4 6 0 -1.026815 1.607712 0.780049 5 1 0 -1.450943 2.592395 0.961848 6 6 0 0.262794 1.206262 1.284029 7 1 0 0.310997 0.683864 2.219043 8 1 0 1.121738 1.322212 0.652961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072136 0.000000 3 H 1.072136 1.875473 0.000000 4 C 1.441613 2.171161 2.171161 0.000000 5 H 2.227568 2.885734 2.885734 1.087445 0.000000 6 C 2.421866 2.989571 2.989571 1.441613 2.227568 7 H 2.989571 3.722673 3.215727 2.171161 2.885734 8 H 2.989571 3.215727 3.722673 2.171161 2.885734 6 7 8 6 C 0.000000 7 H 1.072136 0.000000 8 H 1.072136 1.875473 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.210933 -0.227001 2 1 0 0.937736 1.607863 -0.562517 3 1 0 -0.937736 1.607863 -0.562517 4 6 0 0.000000 0.000000 0.555234 5 1 0 0.000000 0.000000 1.642678 6 6 0 0.000000 -1.210933 -0.227001 7 1 0 -0.937736 -1.607863 -0.562517 8 1 0 0.937736 -1.607863 -0.562517 --------------------------------------------------------------------- Rotational constants (GHZ): 40.5363484 10.2804251 9.2667507 Standard basis: 3-21G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 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 63.9203835760 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 16 4 6 11 NBsUse= 37 1.00D-06 NBFU= 16 4 6 11 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7793 S= 0.5145 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=1317870. SCF Done: E(UHF) = -115.589214706 A.U. after 14 cycles Convg = 0.8589D-08 -V/T = 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7747 S= 0.5123 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7747, after 0.7503 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 0.004430940 0.009333228 0.006098141 2 1 0.001562972 -0.001616092 -0.000328065 3 1 0.001217547 -0.001888067 0.000339181 4 6 0.005220938 -0.012121281 -0.002237919 5 1 -0.002500962 0.005806401 0.001072020 6 6 -0.010470495 0.004688609 -0.003509328 7 1 0.000096817 -0.002237386 -0.000383392 8 1 0.000442242 -0.001965411 -0.001050638 ------------------------------------------------------------------- Cartesian Forces: Max 0.012121281 RMS 0.004694051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010747716 RMS 0.004048559 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= -2.01D-02 DEPred=-1.87D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D-01 1.0804D+00 Trust test= 1.07D+00 RLast= 3.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00323 0.00332 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16252 Eigenvalues --- 0.21220 0.28514 0.28519 0.37083 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-9.59184741D-04 EMin= 2.36824106D-03 Quartic linear search produced a step of 0.18010. Iteration 1 RMS(Cart)= 0.11265331 RMS(Int)= 0.01352042 Iteration 2 RMS(Cart)= 0.01209470 RMS(Int)= 0.00785704 Iteration 3 RMS(Cart)= 0.00015530 RMS(Int)= 0.00785620 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00785620 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00785620 ClnCor: largest displacement from symmetrization is 7.25D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 0.00076 0.00073 0.00128 0.00201 2.02805 R2 2.02604 0.00076 0.00073 0.00128 0.00201 2.02805 R3 2.72425 -0.01075 -0.03348 0.01036 -0.02313 2.70113 R4 2.05497 0.00641 0.00594 0.01111 0.01705 2.07202 R5 2.72425 -0.01075 -0.03348 0.01036 -0.02313 2.70113 R6 2.02604 0.00076 0.00073 0.00128 0.00201 2.02805 R7 2.02604 0.00076 0.00073 0.00128 0.00201 2.02805 A1 2.12940 -0.00049 0.00630 -0.02831 -0.03839 2.09101 A2 2.07235 0.00001 -0.00397 -0.00452 -0.02315 2.04920 A3 2.07235 0.00001 -0.00397 -0.00452 -0.02315 2.04920 A4 2.14434 0.00389 0.00899 0.00494 0.01394 2.15828 A5 1.99451 -0.00778 -0.01799 -0.00989 -0.02788 1.96663 A6 2.14434 0.00389 0.00899 0.00494 0.01394 2.15828 A7 2.07235 0.00001 -0.00397 -0.00452 -0.02315 2.04920 A8 2.07235 0.00001 -0.00397 -0.00452 -0.02315 2.04920 A9 2.12940 -0.00049 0.00630 -0.02831 -0.03839 2.09101 D1 1.64154 0.00186 0.01274 0.14565 0.15514 1.79668 D2 -1.50005 0.00186 0.01274 0.14565 0.15514 -1.34491 D3 -1.64154 -0.00186 -0.01274 -0.14565 -0.15514 -1.79668 D4 1.50005 -0.00186 -0.01274 -0.14565 -0.15514 1.34491 D5 -1.50005 0.00186 0.01274 0.14565 0.15514 -1.34491 D6 1.50005 -0.00186 -0.01274 -0.14565 -0.15514 1.34491 D7 1.64154 0.00186 0.01274 0.14565 0.15514 1.79668 D8 -1.64154 -0.00186 -0.01274 -0.14565 -0.15514 -1.79668 Item Value Threshold Converged? Maximum Force 0.010748 0.000450 NO RMS Force 0.004049 0.000300 NO Maximum Displacement 0.245264 0.001800 NO RMS Displacement 0.118595 0.001200 NO Predicted change in Energy=-2.226332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710195 0.647106 0.034720 2 1 0 -1.370923 0.480114 -0.969652 3 1 0 -2.173684 -0.151951 0.581017 4 6 0 -1.051913 1.665982 0.790807 5 1 0 -1.479559 2.658834 0.974114 6 6 0 0.224361 1.250087 1.281995 7 1 0 0.237237 0.599507 2.135421 8 1 0 1.039998 1.231572 0.584752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073199 0.000000 3 H 1.073199 1.857016 0.000000 4 C 1.429374 2.146454 2.146454 0.000000 5 H 2.232197 2.921789 2.921789 1.096466 0.000000 6 C 2.379451 2.864909 2.864909 1.429374 2.232197 7 H 2.864909 3.498844 2.965367 2.146454 2.921789 8 H 2.864909 2.965367 3.498844 2.146454 2.921789 6 7 8 6 C 0.000000 7 H 1.073199 0.000000 8 H 1.073199 1.857016 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.189726 -0.210280 2 1 0 0.928508 1.482683 -0.661727 3 1 0 -0.928508 1.482683 -0.661727 4 6 0 0.000000 0.000000 0.581972 5 1 0 0.000000 0.000000 1.678438 6 6 0 0.000000 -1.189726 -0.210280 7 1 0 -0.928508 -1.482683 -0.661727 8 1 0 0.928508 -1.482683 -0.661727 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3358010 10.9133253 9.6188645 Standard basis: 3-21G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 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 64.5399533089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 16 4 6 11 NBsUse= 37 1.00D-06 NBFU= 16 4 6 11 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7746 S= 0.5122 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=1317870. SCF Done: E(UHF) = -115.592064110 A.U. after 14 cycles Convg = 0.6548D-08 -V/T = 2.0012 = 0.0000 = 0.0000 = 0.5000 = 0.7735 S= 0.5117 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7735, after 0.7503 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 -0.007831349 0.004999847 -0.002016212 2 1 0.001939557 -0.001763923 -0.000714238 3 1 0.001218093 -0.002331978 0.000679391 4 6 0.001067495 -0.002478369 -0.000457575 5 1 0.000725416 -0.001684174 -0.000310944 6 6 0.002180162 0.008120328 0.004438554 7 1 -0.000010419 -0.002714892 -0.000112673 8 1 0.000711045 -0.002146838 -0.001506303 ------------------------------------------------------------------- Cartesian Forces: Max 0.008120328 RMS 0.003036387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005397177 RMS 0.002045118 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= -2.85D-03 DEPred=-2.23D-03 R= 1.28D+00 SS= 1.41D+00 RLast= 4.47D-01 DXNew= 8.4853D-01 1.3423D+00 Trust test= 1.28D+00 RLast= 4.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00286 0.01135 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16253 Eigenvalues --- 0.24872 0.28519 0.36501 0.36784 0.37230 Eigenvalues --- 0.37230 0.37230 0.72414 RFO step: Lambda=-1.53908075D-03 EMin= 2.36824106D-03 Quartic linear search produced a step of 0.59509. Iteration 1 RMS(Cart)= 0.13383491 RMS(Int)= 0.03099444 Iteration 2 RMS(Cart)= 0.03281485 RMS(Int)= 0.02137766 Iteration 3 RMS(Cart)= 0.00202838 RMS(Int)= 0.02133499 Iteration 4 RMS(Cart)= 0.00013606 RMS(Int)= 0.02133485 Iteration 5 RMS(Cart)= 0.00000861 RMS(Int)= 0.02133485 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.02133485 ClnCor: largest displacement from symmetrization is 1.81D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.00156 0.00120 0.00556 0.00676 2.03481 R2 2.02805 0.00156 0.00120 0.00556 0.00676 2.03481 R3 2.70113 0.00259 -0.01376 0.00307 -0.01070 2.69043 R4 2.07202 -0.00186 0.01014 0.00117 0.01131 2.08333 R5 2.70113 0.00259 -0.01376 0.00307 -0.01070 2.69043 R6 2.02805 0.00156 0.00120 0.00556 0.00676 2.03481 R7 2.02805 0.00156 0.00120 0.00556 0.00676 2.03481 A1 2.09101 -0.00061 -0.02285 -0.04594 -0.11735 1.97366 A2 2.04920 -0.00049 -0.01378 -0.03564 -0.08032 1.96888 A3 2.04920 -0.00049 -0.01378 -0.03564 -0.08032 1.96888 A4 2.15828 -0.00270 0.00829 -0.00886 -0.00056 2.15771 A5 1.96663 0.00540 -0.01659 0.01772 0.00113 1.96776 A6 2.15828 -0.00270 0.00829 -0.00886 -0.00056 2.15771 A7 2.04920 -0.00049 -0.01378 -0.03564 -0.08032 1.96888 A8 2.04920 -0.00049 -0.01378 -0.03564 -0.08032 1.96888 A9 2.09101 -0.00061 -0.02285 -0.04594 -0.11735 1.97366 D1 1.79668 0.00188 0.09232 0.13835 0.21340 2.01009 D2 -1.34491 0.00188 0.09232 0.13835 0.21340 -1.13150 D3 -1.79668 -0.00188 -0.09232 -0.13835 -0.21340 -2.01009 D4 1.34491 -0.00188 -0.09232 -0.13835 -0.21340 1.13150 D5 -1.34491 0.00188 0.09232 0.13835 0.21340 -1.13150 D6 1.34491 -0.00188 -0.09232 -0.13835 -0.21340 1.13150 D7 1.79668 0.00188 0.09232 0.13835 0.21340 2.01009 D8 -1.79668 -0.00188 -0.09232 -0.13835 -0.21340 -2.01009 Item Value Threshold Converged? Maximum Force 0.005397 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.354690 0.001800 NO RMS Displacement 0.160218 0.001200 NO Predicted change in Energy=-1.753171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732395 0.707778 0.047958 2 1 0 -1.209316 0.457106 -0.859234 3 1 0 -1.985991 -0.154419 0.641044 4 6 0 -1.076096 1.722127 0.801173 5 1 0 -1.506078 2.720401 0.985481 6 6 0 0.195225 1.308597 1.290762 7 1 0 0.126648 0.504068 2.003135 8 1 0 0.903323 1.115593 0.502857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076776 0.000000 3 H 1.076776 1.796670 0.000000 4 C 1.423715 2.091644 2.091644 0.000000 5 H 2.231775 2.934884 2.934884 1.102453 0.000000 6 C 2.370920 2.705597 2.705597 1.423715 2.231775 7 H 2.705597 3.159139 2.598488 2.091644 2.934884 8 H 2.705597 2.598488 3.159139 2.091644 2.934884 6 7 8 6 C 0.000000 7 H 1.076776 0.000000 8 H 1.076776 1.796670 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.185460 -0.186562 2 1 0 0.898335 1.299244 -0.769224 3 1 0 -0.898335 1.299244 -0.769224 4 6 0 0.000000 0.000000 0.601884 5 1 0 0.000000 0.000000 1.704337 6 6 0 0.000000 -1.185460 -0.186562 7 1 0 -0.898335 -1.299244 -0.769224 8 1 0 0.898335 -1.299244 -0.769224 --------------------------------------------------------------------- Rotational constants (GHZ): 36.8797336 11.5420681 9.9127547 Standard basis: 3-21G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 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 65.1351221407 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 16 4 6 11 NBsUse= 37 1.00D-06 NBFU= 16 4 6 11 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7735 S= 0.5117 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=1317870. SCF Done: E(UHF) = -115.593144221 A.U. after 14 cycles Convg = 0.7644D-08 -V/T = 2.0003 = 0.0000 = 0.0000 = 0.5000 = 0.7719 S= 0.5109 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7719, after 0.7502 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 -0.011822865 -0.002878341 -0.007293783 2 1 0.000390263 -0.001289366 -0.004755562 3 1 -0.002809430 -0.003808687 0.001425182 4 6 -0.006515564 0.015126972 0.002792851 5 1 0.003829028 -0.008889730 -0.001641286 6 6 0.011210171 0.004300812 0.007556410 7 1 0.001259352 -0.002540491 0.004048466 8 1 0.004459045 -0.000021170 -0.002132278 ------------------------------------------------------------------- Cartesian Forces: Max 0.015126972 RMS 0.006040521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017868849 RMS 0.007351195 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= -1.08D-03 DEPred=-1.75D-03 R= 6.16D-01 SS= 1.41D+00 RLast= 6.47D-01 DXNew= 1.4270D+00 1.9401D+00 Trust test= 6.16D-01 RLast= 6.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01424 0.03679 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16609 Eigenvalues --- 0.24656 0.28519 0.36500 0.36941 0.37230 Eigenvalues --- 0.37230 0.37230 0.75316 RFO step: Lambda=-1.22973474D-03 EMin= 2.36824106D-03 Quartic linear search produced a step of -0.29409. Iteration 1 RMS(Cart)= 0.04903866 RMS(Int)= 0.00435975 Iteration 2 RMS(Cart)= 0.00072484 RMS(Int)= 0.00426407 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00426407 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00426407 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03481 0.00450 -0.00199 0.00913 0.00714 2.04195 R2 2.03481 0.00450 -0.00199 0.00913 0.00714 2.04195 R3 2.69043 0.01787 0.00315 0.01550 0.01865 2.70908 R4 2.08333 -0.00982 -0.00333 -0.00648 -0.00981 2.07353 R5 2.69043 0.01787 0.00315 0.01550 0.01865 2.70908 R6 2.03481 0.00450 -0.00199 0.00913 0.00714 2.04195 R7 2.03481 0.00450 -0.00199 0.00913 0.00714 2.04195 A1 1.97366 -0.00112 0.03451 -0.03377 0.01032 1.98398 A2 1.96888 0.00262 0.02362 -0.00856 0.02160 1.99048 A3 1.96888 0.00262 0.02362 -0.00856 0.02160 1.99048 A4 2.15771 -0.00848 0.00017 -0.01311 -0.01294 2.14477 A5 1.96776 0.01696 -0.00033 0.02621 0.02588 1.99364 A6 2.15771 -0.00848 0.00017 -0.01311 -0.01294 2.14477 A7 1.96888 0.00262 0.02362 -0.00856 0.02160 1.99048 A8 1.96888 0.00262 0.02362 -0.00856 0.02160 1.99048 A9 1.97366 -0.00112 0.03451 -0.03377 0.01032 1.98398 D1 2.01009 -0.00156 -0.06276 0.03141 -0.02816 1.98193 D2 -1.13150 -0.00156 -0.06276 0.03141 -0.02816 -1.15966 D3 -2.01009 0.00156 0.06276 -0.03141 0.02816 -1.98193 D4 1.13150 0.00156 0.06276 -0.03141 0.02816 1.15966 D5 -1.13150 -0.00156 -0.06276 0.03141 -0.02816 -1.15966 D6 1.13150 0.00156 0.06276 -0.03141 0.02816 1.15966 D7 2.01009 -0.00156 -0.06276 0.03141 -0.02816 1.98193 D8 -2.01009 0.00156 0.06276 -0.03141 0.02816 -1.98193 Item Value Threshold Converged? Maximum Force 0.017869 0.000450 NO RMS Force 0.007351 0.000300 NO Maximum Displacement 0.104501 0.001800 NO RMS Displacement 0.049113 0.001200 NO Predicted change in Energy=-1.151620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746158 0.700356 0.037808 2 1 0 -1.259241 0.452448 -0.894422 3 1 0 -2.041290 -0.163309 0.616236 4 6 0 -1.070988 1.710267 0.798983 5 1 0 -1.498945 2.703840 0.982424 6 6 0 0.211367 1.310496 1.299892 7 1 0 0.169264 0.525697 2.041457 8 1 0 0.951313 1.141454 0.530798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080555 0.000000 3 H 1.080555 1.809101 0.000000 4 C 1.433584 2.117822 2.117822 0.000000 5 H 2.228758 2.940880 2.940880 1.097263 0.000000 6 C 2.407703 2.777401 2.777401 1.433584 2.228758 7 H 2.777401 3.265789 2.718921 2.117822 2.940880 8 H 2.777401 2.718921 3.265789 2.117822 2.940880 6 7 8 6 C 0.000000 7 H 1.080555 0.000000 8 H 1.080555 1.809101 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.203852 -0.185439 2 1 0 0.904551 1.359460 -0.755679 3 1 0 -0.904551 1.359460 -0.755679 4 6 0 0.000000 0.000000 0.592960 5 1 0 0.000000 0.000000 1.690222 6 6 0 0.000000 -1.203852 -0.185439 7 1 0 -0.904551 -1.359460 -0.755679 8 1 0 0.904551 -1.359460 -0.755679 --------------------------------------------------------------------- Rotational constants (GHZ): 37.4864004 11.0996586 9.6417323 Standard basis: 3-21G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 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 64.5734490452 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 16 4 6 11 NBsUse= 37 1.00D-06 NBFU= 16 4 6 11 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7722 S= 0.5110 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=1317870. SCF Done: E(UHF) = -115.594493985 A.U. after 12 cycles Convg = 0.6588D-08 -V/T = 2.0010 = 0.0000 = 0.0000 = 0.5000 = 0.7727 S= 0.5113 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7727, after 0.7502 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 -0.006697201 -0.001455875 -0.004060483 2 1 0.000541750 0.000153038 -0.000880072 3 1 -0.000341123 -0.000542105 0.000825347 4 6 -0.002287493 0.005310797 0.000980518 5 1 0.002424179 -0.005628137 -0.001039107 6 6 0.006217531 0.002569510 0.004266090 7 1 -0.000370258 -0.000551186 0.000806563 8 1 0.000512615 0.000143957 -0.000898856 ------------------------------------------------------------------- Cartesian Forces: Max 0.006697201 RMS 0.002917732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007907290 RMS 0.003046339 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.35D-03 DEPred=-1.15D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.4000D+00 3.0627D-01 Trust test= 1.17D+00 RLast= 1.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01227 0.03188 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17777 Eigenvalues --- 0.21861 0.28519 0.35480 0.37230 0.37230 Eigenvalues --- 0.37230 0.38549 0.42038 RFO step: Lambda=-5.00280412D-04 EMin= 2.36824106D-03 Quartic linear search produced a step of 0.48709. Iteration 1 RMS(Cart)= 0.01880389 RMS(Int)= 0.00068436 Iteration 2 RMS(Cart)= 0.00036884 RMS(Int)= 0.00058708 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00058708 ClnCor: largest displacement from symmetrization is 7.66D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04195 0.00097 0.00348 0.00513 0.00861 2.05056 R2 2.04195 0.00097 0.00348 0.00513 0.00861 2.05056 R3 2.70908 0.00654 0.00908 0.01020 0.01928 2.72836 R4 2.07353 -0.00622 -0.00478 -0.01524 -0.02001 2.05351 R5 2.70908 0.00654 0.00908 0.01020 0.01928 2.72836 R6 2.04195 0.00097 0.00348 0.00513 0.00861 2.05056 R7 2.04195 0.00097 0.00348 0.00513 0.00861 2.05056 A1 1.98398 0.00049 0.00503 -0.02821 -0.02452 1.95946 A2 1.99048 -0.00031 0.01052 -0.02495 -0.01528 1.97520 A3 1.99048 -0.00031 0.01052 -0.02495 -0.01528 1.97520 A4 2.14477 -0.00395 -0.00630 -0.01517 -0.02148 2.12329 A5 1.99364 0.00791 0.01261 0.03034 0.04295 2.03660 A6 2.14477 -0.00395 -0.00630 -0.01517 -0.02148 2.12329 A7 1.99048 -0.00031 0.01052 -0.02495 -0.01528 1.97520 A8 1.99048 -0.00031 0.01052 -0.02495 -0.01528 1.97520 A9 1.98398 0.00049 0.00503 -0.02821 -0.02452 1.95946 D1 1.98193 -0.00005 -0.01371 0.04667 0.03249 2.01442 D2 -1.15966 -0.00005 -0.01371 0.04667 0.03249 -1.12717 D3 -1.98193 0.00005 0.01371 -0.04667 -0.03249 -2.01442 D4 1.15966 0.00005 0.01371 -0.04667 -0.03249 1.12717 D5 -1.15966 -0.00005 -0.01371 0.04667 0.03249 -1.12717 D6 1.15966 0.00005 0.01371 -0.04667 -0.03249 1.12717 D7 1.98193 -0.00005 -0.01371 0.04667 0.03249 2.01442 D8 -1.98193 0.00005 0.01371 -0.04667 -0.03249 -2.01442 Item Value Threshold Converged? Maximum Force 0.007907 0.000450 NO RMS Force 0.003046 0.000300 NO Maximum Displacement 0.050133 0.001800 NO RMS Displacement 0.018783 0.001200 NO Predicted change in Energy=-4.805374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772687 0.708157 0.027254 2 1 0 -1.266429 0.446749 -0.896238 3 1 0 -2.045425 -0.166604 0.608524 4 6 0 -1.069026 1.705713 0.798142 5 1 0 -1.492852 2.689696 0.979812 6 6 0 0.225692 1.331031 1.315678 7 1 0 0.178527 0.526578 2.042383 8 1 0 0.957523 1.139931 0.537621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085112 0.000000 3 H 1.085112 1.802039 0.000000 4 C 1.443789 2.120114 2.120114 0.000000 5 H 2.216342 2.932856 2.932856 1.086672 0.000000 6 C 2.457952 2.810863 2.810863 1.443789 2.216342 7 H 2.810863 3.275631 2.735401 2.120114 2.932856 8 H 2.810863 2.735401 3.275631 2.120114 2.932856 6 7 8 6 C 0.000000 7 H 1.085112 0.000000 8 H 1.085112 1.802039 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.228976 -0.175502 2 1 0 0.901019 1.367700 -0.764049 3 1 0 -0.901019 1.367700 -0.764049 4 6 0 0.000000 0.000000 0.582221 5 1 0 0.000000 0.000000 1.668892 6 6 0 0.000000 -1.228976 -0.175502 7 1 0 -0.901019 -1.367700 -0.764049 8 1 0 0.901019 -1.367700 -0.764049 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3038989 10.7383746 9.4091716 Standard basis: 3-21G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 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 64.1586751830 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 16 4 6 11 NBsUse= 37 1.00D-06 NBFU= 16 4 6 11 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7730 S= 0.5114 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=1317870. SCF Done: E(UHF) = -115.594874619 A.U. after 13 cycles Convg = 0.2733D-08 -V/T = 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7733 S= 0.5116 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7733, after 0.7502 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 0.000546976 -0.002383723 -0.000688462 2 1 -0.000285983 0.000852584 0.000464243 3 1 -0.000094831 0.001003089 0.000095002 4 6 -0.000514440 0.001194359 0.000220511 5 1 0.000074058 -0.000171939 -0.000031745 6 6 0.001392913 -0.002120053 -0.000143058 7 1 -0.000463771 0.000888094 -0.000142866 8 1 -0.000654922 0.000737589 0.000226375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383723 RMS 0.000884667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000811800 RMS 0.000489345 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 Update second derivatives using D2CorX and points 4 5 6 DE= -3.81D-04 DEPred=-4.81D-04 R= 7.92D-01 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.4000D+00 3.6481D-01 Trust test= 7.92D-01 RLast= 1.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01541 0.03651 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17571 Eigenvalues --- 0.22013 0.28519 0.33746 0.37074 0.37230 Eigenvalues --- 0.37230 0.37230 0.39543 RFO step: Lambda=-5.53824947D-05 EMin= 2.36824106D-03 Quartic linear search produced a step of -0.13074. Iteration 1 RMS(Cart)= 0.00992522 RMS(Int)= 0.00011567 Iteration 2 RMS(Cart)= 0.00010599 RMS(Int)= 0.00003726 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003726 ClnCor: largest displacement from symmetrization is 5.60D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05056 -0.00073 -0.00113 -0.00240 -0.00352 2.04704 R2 2.05056 -0.00073 -0.00113 -0.00240 -0.00352 2.04704 R3 2.72836 0.00035 -0.00252 0.00250 -0.00002 2.72834 R4 2.05351 -0.00019 0.00262 -0.00320 -0.00059 2.05293 R5 2.72836 0.00035 -0.00252 0.00250 -0.00002 2.72834 R6 2.05056 -0.00073 -0.00113 -0.00240 -0.00352 2.04704 R7 2.05056 -0.00073 -0.00113 -0.00240 -0.00352 2.04704 A1 1.95946 0.00081 0.00321 0.01561 0.01873 1.97819 A2 1.97520 -0.00039 0.00200 0.00319 0.00513 1.98034 A3 1.97520 -0.00039 0.00200 0.00319 0.00513 1.98034 A4 2.12329 0.00041 0.00281 0.00024 0.00305 2.12634 A5 2.03660 -0.00081 -0.00562 -0.00048 -0.00609 2.03050 A6 2.12329 0.00041 0.00281 0.00024 0.00305 2.12634 A7 1.97520 -0.00039 0.00200 0.00319 0.00513 1.98034 A8 1.97520 -0.00039 0.00200 0.00319 0.00513 1.98034 A9 1.95946 0.00081 0.00321 0.01561 0.01873 1.97819 D1 2.01442 -0.00022 -0.00425 -0.01390 -0.01817 1.99624 D2 -1.12717 -0.00022 -0.00425 -0.01390 -0.01817 -1.14535 D3 -2.01442 0.00022 0.00425 0.01390 0.01817 -1.99624 D4 1.12717 0.00022 0.00425 0.01390 0.01817 1.14535 D5 -1.12717 -0.00022 -0.00425 -0.01390 -0.01817 -1.14535 D6 1.12717 0.00022 0.00425 0.01390 0.01817 1.14535 D7 2.01442 -0.00022 -0.00425 -0.01390 -0.01817 1.99624 D8 -2.01442 0.00022 0.00425 0.01390 0.01817 -1.99624 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.021332 0.001800 NO RMS Displacement 0.009890 0.001200 NO Predicted change in Energy=-3.543247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767989 0.702223 0.027267 2 1 0 -1.274202 0.450723 -0.903512 3 1 0 -2.056714 -0.165398 0.608042 4 6 0 -1.067673 1.702571 0.797562 5 1 0 -1.491378 2.686273 0.979180 6 6 0 0.226613 1.323919 1.313256 7 1 0 0.182076 0.532409 2.051467 8 1 0 0.964588 1.148530 0.539913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083249 0.000000 3 H 1.083249 1.810173 0.000000 4 C 1.443778 2.122129 2.122129 0.000000 5 H 2.217906 2.930764 2.930764 1.086361 0.000000 6 C 2.453306 2.815844 2.815844 1.443778 2.217906 7 H 2.815844 3.295348 2.753651 2.122129 2.930764 8 H 2.815844 2.753651 3.295348 2.122129 2.930764 6 7 8 6 C 0.000000 7 H 1.083249 0.000000 8 H 1.083249 1.810173 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.226653 -0.178819 2 1 0 0.905087 1.376825 -0.754748 3 1 0 -0.905087 1.376825 -0.754748 4 6 0 0.000000 0.000000 0.582638 5 1 0 0.000000 0.000000 1.668999 6 6 0 0.000000 -1.226653 -0.178819 7 1 0 -0.905087 -1.376825 -0.754748 8 1 0 0.905087 -1.376825 -0.754748 --------------------------------------------------------------------- Rotational constants (GHZ): 38.2762998 10.7398211 9.4190007 Standard basis: 3-21G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 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 64.1721985231 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 16 4 6 11 NBsUse= 37 1.00D-06 NBFU= 16 4 6 11 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7732 S= 0.5115 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=1317870. SCF Done: E(UHF) = -115.594899050 A.U. after 12 cycles Convg = 0.4508D-08 -V/T = 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7733 S= 0.5116 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7733, after 0.7502 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 -0.000189946 -0.000028502 -0.000109950 2 1 0.000136819 0.000023379 0.000220984 3 1 0.000238343 0.000103315 0.000024874 4 6 0.000161986 -0.000376077 -0.000069434 5 1 -0.000131255 0.000304730 0.000056261 6 6 0.000166628 0.000082639 0.000119946 7 1 -0.000140525 -0.000014774 -0.000219396 8 1 -0.000242049 -0.000094710 -0.000023285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376077 RMS 0.000165342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000512099 RMS 0.000227706 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 4 5 6 7 DE= -2.44D-05 DEPred=-3.54D-05 R= 6.90D-01 SS= 1.41D+00 RLast= 5.96D-02 DXNew= 2.4000D+00 1.7888D-01 Trust test= 6.90D-01 RLast= 5.96D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.02342 0.03427 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16087 Eigenvalues --- 0.22013 0.28519 0.35376 0.36477 0.37230 Eigenvalues --- 0.37230 0.37230 0.39986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.18148604D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76802 0.23198 Iteration 1 RMS(Cart)= 0.00509596 RMS(Int)= 0.00002056 Iteration 2 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 ClnCor: largest displacement from symmetrization is 6.17D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04704 -0.00013 0.00082 -0.00063 0.00019 2.04723 R2 2.04704 -0.00013 0.00082 -0.00063 0.00019 2.04723 R3 2.72834 -0.00023 0.00000 0.00053 0.00053 2.72888 R4 2.05293 0.00034 0.00014 0.00063 0.00076 2.05369 R5 2.72834 -0.00023 0.00000 0.00053 0.00053 2.72888 R6 2.04704 -0.00013 0.00082 -0.00063 0.00019 2.04723 R7 2.04704 -0.00013 0.00082 -0.00063 0.00019 2.04723 A1 1.97819 0.00010 -0.00435 0.00062 -0.00371 1.97448 A2 1.98034 -0.00026 -0.00119 -0.00200 -0.00318 1.97715 A3 1.98034 -0.00026 -0.00119 -0.00200 -0.00318 1.97715 A4 2.12634 0.00026 -0.00071 0.00110 0.00039 2.12673 A5 2.03050 -0.00051 0.00141 -0.00219 -0.00078 2.02973 A6 2.12634 0.00026 -0.00071 0.00110 0.00039 2.12673 A7 1.98034 -0.00026 -0.00119 -0.00200 -0.00318 1.97715 A8 1.98034 -0.00026 -0.00119 -0.00200 -0.00318 1.97715 A9 1.97819 0.00010 -0.00435 0.00062 -0.00371 1.97448 D1 1.99624 0.00018 0.00422 0.00147 0.00569 2.00194 D2 -1.14535 0.00018 0.00422 0.00147 0.00569 -1.13965 D3 -1.99624 -0.00018 -0.00422 -0.00147 -0.00569 -2.00194 D4 1.14535 -0.00018 -0.00422 -0.00147 -0.00569 1.13965 D5 -1.14535 0.00018 0.00422 0.00147 0.00569 -1.13965 D6 1.14535 -0.00018 -0.00422 -0.00147 -0.00569 1.13965 D7 1.99624 0.00018 0.00422 0.00147 0.00569 2.00194 D8 -1.99624 -0.00018 -0.00422 -0.00147 -0.00569 -2.00194 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.011383 0.001800 NO RMS Displacement 0.005107 0.001200 NO Predicted change in Energy=-5.694366D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768506 0.703543 0.027538 2 1 0 -1.269063 0.450208 -0.899836 3 1 0 -2.050690 -0.165217 0.610008 4 6 0 -1.068480 1.704444 0.797908 5 1 0 -1.492342 2.688512 0.979594 6 6 0 0.226005 1.325210 1.313468 7 1 0 0.178385 0.529563 2.047170 8 1 0 0.960012 1.144987 0.537326 --------------------------------------------------------------------- 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 2.931230 2.931230 1.086765 0.000000 6 C 2.453193 2.810617 2.810617 1.444060 2.218734 7 H 2.810617 3.284242 2.741702 2.120301 2.931230 8 H 2.810617 2.741702 3.284242 2.120301 2.931230 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 C2V[C2(CH),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.226597 -0.178454 2 1 0 0.904063 1.370851 -0.757681 3 1 0 -0.904063 1.370851 -0.757681 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 -0.904063 -1.370851 -0.757681 8 1 0 0.904063 -1.370851 -0.757681 --------------------------------------------------------------------- Rotational constants (GHZ): 38.2034339 10.7574147 9.4254731 Standard basis: 3-21G (6D, 7F) There are 16 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 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 64.1810204983 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 16 4 6 11 NBsUse= 37 1.00D-06 NBFU= 16 4 6 11 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7733 S= 0.5116 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=1317870. SCF Done: E(UHF) = -115.594905345 A.U. after 11 cycles Convg = 0.3786D-08 -V/T = 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7732 S= 0.5115 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7732, after 0.7502 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 -0.000034640 -0.000033249 -0.000031485 2 1 0.000036851 0.000042858 0.000010482 3 1 0.000018034 0.000028042 0.000046831 4 6 -0.000008535 0.000019815 0.000003658 5 1 0.000032338 -0.000075078 -0.000013861 6 6 0.000051692 -0.000006341 0.000024176 7 1 -0.000057279 0.000004568 -0.000001726 8 1 -0.000038462 0.000019384 -0.000038075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075078 RMS 0.000033644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000082913 RMS 0.000044692 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -6.29D-06 DEPred=-5.69D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 1.82D-02 DXNew= 2.4000D+00 5.4470D-02 Trust test= 1.11D+00 RLast= 1.82D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.02245 0.03514 Eigenvalues --- 0.14130 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22253 0.28519 0.35617 0.36720 0.37230 Eigenvalues --- 0.37230 0.37230 0.39038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.11891540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16496 -0.13916 -0.02580 Iteration 1 RMS(Cart)= 0.00073121 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000293 ClnCor: largest displacement from symmetrization is 1.30D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04723 0.00000 -0.00006 0.00011 0.00005 2.04728 R2 2.04723 0.00000 -0.00006 0.00011 0.00005 2.04728 R3 2.72888 -0.00005 0.00009 -0.00004 0.00005 2.72892 R4 2.05369 -0.00008 0.00011 -0.00039 -0.00028 2.05341 R5 2.72888 -0.00005 0.00009 -0.00004 0.00005 2.72892 R6 2.04723 0.00000 -0.00006 0.00011 0.00005 2.04728 R7 2.04723 0.00000 -0.00006 0.00011 0.00005 2.04728 A1 1.97448 0.00007 -0.00013 0.00024 0.00010 1.97458 A2 1.97715 -0.00007 -0.00039 -0.00027 -0.00067 1.97648 A3 1.97715 -0.00007 -0.00039 -0.00027 -0.00067 1.97648 A4 2.12673 0.00002 0.00014 -0.00010 0.00005 2.12678 A5 2.02973 -0.00005 -0.00029 0.00019 -0.00009 2.02963 A6 2.12673 0.00002 0.00014 -0.00010 0.00005 2.12678 A7 1.97715 -0.00007 -0.00039 -0.00027 -0.00067 1.97648 A8 1.97715 -0.00007 -0.00039 -0.00027 -0.00067 1.97648 A9 1.97448 0.00007 -0.00013 0.00024 0.00010 1.97458 D1 2.00194 0.00002 0.00047 0.00009 0.00056 2.00249 D2 -1.13965 0.00002 0.00047 0.00009 0.00056 -1.13910 D3 -2.00194 -0.00002 -0.00047 -0.00009 -0.00056 -2.00249 D4 1.13965 -0.00002 -0.00047 -0.00009 -0.00056 1.13910 D5 -1.13965 0.00002 0.00047 0.00009 0.00056 -1.13910 D6 1.13965 -0.00002 -0.00047 -0.00009 -0.00056 1.13910 D7 2.00194 0.00002 0.00047 0.00009 0.00056 2.00249 D8 -2.00194 -0.00002 -0.00047 -0.00009 -0.00056 -2.00249 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001552 0.001800 YES RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-1.510276D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4441 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0868 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4441 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0833 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1293 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 113.2825 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 113.2825 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 121.8526 -DE/DX = 0.0 ! ! A5 A(1,4,6) 116.2947 -DE/DX = 0.0 ! ! A6 A(5,4,6) 121.8526 -DE/DX = 0.0 ! ! A7 A(4,6,7) 113.2825 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 113.2825 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 113.1293 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 114.7026 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -65.2974 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -114.7026 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 65.2974 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -65.2974 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 65.2974 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 114.7026 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -114.7026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768506 0.703543 0.027538 2 1 0 -1.269063 0.450208 -0.899836 3 1 0 -2.050690 -0.165217 0.610008 4 6 0 -1.068480 1.704444 0.797908 5 1 0 -1.492342 2.688512 0.979594 6 6 0 0.226005 1.325210 1.313468 7 1 0 0.178385 0.529563 2.047170 8 1 0 0.960012 1.144987 0.537326 --------------------------------------------------------------------- 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 2.931230 2.931230 1.086765 0.000000 6 C 2.453193 2.810617 2.810617 1.444060 2.218734 7 H 2.810617 3.284242 2.741702 2.120301 2.931230 8 H 2.810617 2.741702 3.284242 2.120301 2.931230 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 C2V[C2(CH),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.226597 -0.178454 2 1 0 0.904063 1.370851 -0.757681 3 1 0 -0.904063 1.370851 -0.757681 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 -0.904063 -1.370851 -0.757681 8 1 0 0.904063 -1.370851 -0.757681 --------------------------------------------------------------------- Rotational constants (GHZ): 38.2034339 10.7574147 9.4254731 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 2-B2. Alpha occ. eigenvalues -- -11.32280 -11.14601 -11.14526 -1.10891 -0.92971 Alpha occ. eigenvalues -- -0.80528 -0.61907 -0.60300 -0.59069 -0.54337 Alpha occ. eigenvalues -- -0.36321 -0.30433 Alpha virt. eigenvalues -- 0.02415 0.26901 0.30957 0.33147 0.37118 Alpha virt. eigenvalues -- 0.37544 0.46935 0.48861 0.92033 0.94424 Alpha virt. eigenvalues -- 0.94910 1.00178 1.00968 1.02765 1.11942 Alpha virt. eigenvalues -- 1.14402 1.14504 1.19749 1.31280 1.33478 Alpha virt. eigenvalues -- 1.37540 1.38981 1.67049 1.87376 2.08768 Beta occ. eigenvalues -- -11.32338 -11.13128 -11.13062 -1.08453 -0.87508 Beta occ. eigenvalues -- -0.78989 -0.59337 -0.59226 -0.57788 -0.53255 Beta occ. eigenvalues -- -0.19821 Beta virt. eigenvalues -- 0.02039 0.10527 0.27584 0.31447 0.34791 Beta virt. eigenvalues -- 0.37833 0.38510 0.48897 0.50235 0.93269 Beta virt. eigenvalues -- 0.94410 0.98734 1.03653 1.05922 1.07755 Beta virt. eigenvalues -- 1.12830 1.15357 1.17067 1.20190 1.31523 Beta virt. eigenvalues -- 1.34128 1.38088 1.40122 1.68820 1.88186 Beta virt. eigenvalues -- 2.10840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.780083 0.377922 0.377922 0.254295 -0.075954 -0.113605 2 H 0.377922 0.456425 -0.017750 -0.052464 0.001718 0.003023 3 H 0.377922 -0.017750 0.456425 -0.052464 0.001718 0.003023 4 C 0.254295 -0.052464 -0.052464 5.338451 0.334202 0.254295 5 H -0.075954 0.001718 0.001718 0.334202 0.551450 -0.075954 6 C -0.113605 0.003023 0.003023 0.254295 -0.075954 5.780083 7 H 0.003023 0.000438 -0.000666 -0.052464 0.001718 0.377922 8 H 0.003023 -0.000666 0.000438 -0.052464 0.001718 0.377922 7 8 1 C 0.003023 0.003023 2 H 0.000438 -0.000666 3 H -0.000666 0.000438 4 C -0.052464 -0.052464 5 H 0.001718 0.001718 6 C 0.377922 0.377922 7 H 0.456425 -0.017750 8 H -0.017750 0.456425 Mulliken atomic charges: 1 1 C -0.606709 2 H 0.231355 3 H 0.231355 4 C 0.028614 5 H 0.259385 6 C -0.606709 7 H 0.231355 8 H 0.231355 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.144000 4 C 0.287999 6 C -0.144000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.787897 -0.012747 -0.012747 -0.011199 0.026715 -0.111239 2 H -0.012747 -0.042442 0.000739 0.001603 -0.000034 0.000958 3 H -0.012747 0.000739 -0.042442 0.001603 -0.000034 0.000958 4 C -0.011199 0.001603 0.001603 -0.112618 0.031496 -0.011199 5 H 0.026715 -0.000034 -0.000034 0.031496 -0.117830 0.026715 6 C -0.111239 0.000958 0.000958 -0.011199 0.026715 0.787897 7 H 0.000958 -0.000017 0.000178 0.001603 -0.000034 -0.012747 8 H 0.000958 0.000178 -0.000017 0.001603 -0.000034 -0.012747 7 8 1 C 0.000958 0.000958 2 H -0.000017 0.000178 3 H 0.000178 -0.000017 4 C 0.001603 0.001603 5 H -0.000034 -0.000034 6 C -0.012747 -0.012747 7 H -0.042442 0.000739 8 H 0.000739 -0.042442 Mulliken atomic spin densities: 1 1 C 0.668598 2 H -0.051762 3 H -0.051762 4 C -0.097109 5 H -0.033039 6 C 0.668598 7 H -0.051762 8 H -0.051762 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 177.7929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0703 Tot= 0.0703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8196 YY= -28.1700 ZZ= -18.5363 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6891 YY= -6.6614 ZZ= 2.9723 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.6415 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6951 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9830 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9868 YYYY= -195.6906 ZZZZ= -50.4139 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.1510 XXZZ= -12.4398 YYZZ= -35.3934 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.418102049831D+01 E-N=-5.900028776425D+02 KE= 1.723707453163D+02 Symmetry A1 KE= 1.099871518541D+02 Symmetry A2 KE= 2.916003884110D+00 Symmetry B1 KE= 2.602757814760D+00 Symmetry B2 KE= 5.686483176331D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.09799 110.15932 39.30758 36.74519 2 H(1) -0.01050 -46.95007 -16.75295 -15.66086 3 H(1) -0.01050 -46.95007 -16.75295 -15.66086 4 C(13) -0.03719 -41.81009 -14.91888 -13.94634 5 H(1) -0.00861 -38.50581 -13.73983 -12.84416 6 C(13) 0.09799 110.15932 39.30758 36.74519 7 H(1) -0.01050 -46.95007 -16.75295 -15.66086 8 H(1) -0.01050 -46.95007 -16.75295 -15.66086 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.311700 0.392250 -0.080550 2 Atom 0.029166 -0.014815 -0.014351 3 Atom 0.029166 -0.014815 -0.014351 4 Atom -0.048037 0.079005 -0.030968 5 Atom -0.013346 0.002056 0.011290 6 Atom -0.311700 0.392250 -0.080550 7 Atom 0.029166 -0.014815 -0.014351 8 Atom 0.029166 -0.014815 -0.014351 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.419967 2 Atom 0.018731 -0.043912 0.004087 3 Atom -0.018731 0.043912 0.004087 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.419967 7 Atom 0.018731 0.043912 -0.004087 8 Atom -0.018731 -0.043912 -0.004087 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3261 -43.757 -15.614 -14.596 0.0000 -0.5047 0.8633 1 C(13) Bbb -0.3117 -41.827 -14.925 -13.952 1.0000 0.0000 0.0000 Bcc 0.6378 85.584 30.539 28.548 0.0000 0.8633 0.5047 Baa -0.0474 -25.287 -9.023 -8.435 0.5278 -0.3976 0.7506 2 H(1) Bbb -0.0116 -6.215 -2.218 -2.073 0.0568 0.8982 0.4359 Bcc 0.0590 31.502 11.241 10.508 0.8475 0.1874 -0.4966 Baa -0.0474 -25.287 -9.023 -8.435 -0.5278 -0.3976 0.7506 3 H(1) Bbb -0.0116 -6.215 -2.218 -2.073 -0.0568 0.8982 0.4359 Bcc 0.0590 31.502 11.241 10.508 0.8475 -0.1874 0.4966 Baa -0.0480 -6.446 -2.300 -2.150 1.0000 0.0000 0.0000 4 C(13) Bbb -0.0310 -4.156 -1.483 -1.386 0.0000 0.0000 1.0000 Bcc 0.0790 10.602 3.783 3.536 0.0000 1.0000 0.0000 Baa -0.0133 -7.121 -2.541 -2.375 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0021 1.097 0.391 0.366 0.0000 1.0000 0.0000 Bcc 0.0113 6.024 2.150 2.009 0.0000 0.0000 1.0000 Baa -0.3261 -43.757 -15.614 -14.596 0.0000 0.5047 0.8633 6 C(13) Bbb -0.3117 -41.827 -14.925 -13.952 1.0000 0.0000 0.0000 Bcc 0.6378 85.584 30.539 28.548 0.0000 0.8633 -0.5047 Baa -0.0474 -25.287 -9.023 -8.435 -0.5278 0.3976 0.7506 7 H(1) Bbb -0.0116 -6.215 -2.218 -2.073 0.0568 0.8982 -0.4359 Bcc 0.0590 31.502 11.241 10.508 0.8475 0.1874 0.4966 Baa -0.0474 -25.287 -9.023 -8.435 0.5278 0.3976 0.7506 8 H(1) Bbb -0.0116 -6.215 -2.218 -2.073 -0.0568 0.8982 -0.4359 Bcc 0.0590 31.502 11.241 10.508 0.8475 -0.1874 -0.4966 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-270|FOpt|UHF|3-21G|C3H5(2)|RG2010|05-Mar-2013|0||# opt h f/3-21g geom=connectivity||AllylFragment_321G_Optimisation||0,2|C,-1.7 685056818,0.7035426663,0.0275378789|H,-1.2690631493,0.4502081576,-0.89 98356408|H,-2.0506903734,-0.1652165868,0.6100084976|C,-1.0684797458,1. 7044440096,0.7979079807|H,-1.4923422469,2.6885116842,0.9795937057|C,0. 2260047517,1.3252103973,1.3134675379|H,0.1783850836,0.5295625722,2.047 1703165|H,0.9600123078,1.1449873166,0.537326178||Version=EM64W-G09RevC .01|State=2-B2|HF=-115.5949053|S2=0.773215|S2-1=0.|S2A=0.750236|RMSD=3 .786e-009|RMSF=3.364e-005|Dipole=0.0107816,-0.0250313,-0.0046215|Quadr upole=-2.4250174,1.8116289,0.6133885,-1.3972707,-3.2448157,-1.1028732| PG=C02V [C2(C1H1),SGV(C2),X(H4)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:51:13 2013.