Entering Link 1 = C:\G09W\l1.exe PID= 2784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 16-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\fragmentopt.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; ------------ fragment opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -2.83589 0.29902 -0.11584 H -3.21856 -0.64963 0.19803 H -2.97603 0.625 -1.1253 C -2.08343 1.19522 0.88528 H -2.62138 1.90868 1.4739 C -0.55672 1.06455 1.03922 H -0.14761 0.38185 1.75437 H 0.09492 1.65648 0.43104 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 -2.835888 0.299023 -0.115840 2 1 0 -3.218558 -0.649633 0.198033 3 1 0 -2.976031 0.624997 -1.125296 4 6 0 -2.083428 1.195218 0.885278 5 1 0 -2.621377 1.908685 1.473899 6 6 0 -0.556723 1.064553 1.039222 7 1 0 -0.147605 0.381845 1.754367 8 1 0 0.094922 1.656475 0.431038 --------------------------------------------------------------------- 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 3.594005 4.043708 2.272510 2.920522 8 H 3.275882 4.043708 3.594005 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): 42.7113857 8.5413774 7.8869850 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 60.8314463759 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 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=1317721. SCF Done: E(UHF) = -115.569156653 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 -0.000118 0.000018 -0.033847 0.001566 0.377031 8 H 0.001648 0.000018 -0.000118 -0.033847 0.001566 0.377031 7 8 1 C 0.001648 0.001648 2 H -0.000118 0.000018 3 H 0.000018 -0.000118 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 -0.000015 -0.000012 -0.000092 -0.000523 -0.012372 8 H 0.000907 -0.000012 -0.000015 -0.000092 -0.000523 -0.012372 7 8 1 C 0.000907 0.000907 2 H -0.000015 -0.000012 3 H -0.000012 -0.000015 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= 6.083144637590D+01 E-N=-5.796465389755D+02 KE= 1.717825212027D+02 Symmetry A1 KE= 1.096984976185D+02 Symmetry A2 KE= 2.877563272266D+00 Symmetry B1 KE= 2.700865787082D+00 Symmetry B2 KE= 5.650559452486D+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 0.031997139 0.029809573 0.034576701 2 1 0.004160207 -0.001974557 0.005125118 3 1 0.005330945 0.004178405 -0.001262925 4 6 0.029006189 -0.038470094 -0.031738414 5 1 -0.007253397 0.009619977 0.007936627 6 6 -0.054934009 0.000610954 -0.009479303 7 1 -0.004738906 -0.004963610 0.000615120 8 1 -0.003568168 0.001189352 -0.005772924 ------------------------------------------------------------------- Cartesian Forces: Max 0.054934009 RMS 0.020353771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063889896 RMS 0.020156239 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=-3.32425885D-02 EMin= 2.36824110D-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)= 0.16463728 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 2.59D-12 for atom 3. 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 0.345435 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 -2.745470 0.353434 -0.046861 2 1 0 -3.038664 -0.629147 0.266265 3 1 0 -2.793235 0.660737 -1.072901 4 6 0 -2.104043 1.222558 0.907835 5 1 0 -2.650763 1.947658 1.506053 6 6 0 -0.676069 1.048508 1.001895 7 1 0 -0.290937 0.293766 1.658790 8 1 0 -0.045508 1.583649 0.319625 --------------------------------------------------------------------- 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 3.215727 3.722673 2.171161 2.885734 8 H 2.989571 3.722673 3.215727 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): 40.5363482 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.9203836402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 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 = 1.0617 S= 0.6453 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=1317721. SCF Done: E(UHF) = -115.633601739 A.U. after 15 cycles Convg = 0.4102D-08 -V/T = 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.7624 S= 0.5062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7624, after 0.7501 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 0.056337251 -0.007696223 0.002911946 2 1 0.000729953 -0.003201889 -0.006285913 3 1 0.000106582 -0.006478096 -0.002884534 4 6 -0.045830457 0.060783649 0.050147436 5 1 0.001815451 -0.002407782 -0.001986457 6 6 -0.024307851 -0.034783471 -0.037958341 7 1 0.005886221 -0.001469990 -0.003672758 8 1 0.005262850 -0.004746198 -0.000271379 ------------------------------------------------------------------- Cartesian Forces: Max 0.060783649 RMS 0.025006059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.110747087 RMS 0.028067937 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= -6.44D-02 DEPred=-1.87D-02 R= 3.45D+00 SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D-01 1.0804D+00 Trust test= 3.45D+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 0.00296 0.00323 Eigenvalues --- 0.01359 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16628 0.28519 0.36938 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 1.97698 RFO step: Lambda=-4.93464920D-02 EMin= 2.36824110D-03 Quartic linear search produced a step of 0.08102. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.16387794 RMS(Int)= 0.03020489 Iteration 2 RMS(Cart)= 0.05699081 RMS(Int)= 0.00328742 Iteration 3 RMS(Cart)= 0.00057322 RMS(Int)= 0.00325248 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00325248 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00325248 ClnCor: largest displacement from symmetrization is 1.03D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 0.00090 0.00033 0.00673 0.00706 2.03310 R2 2.02604 0.00090 0.00033 0.00673 0.00706 2.03310 R3 2.72425 -0.01082 -0.01506 -0.26376 -0.27882 2.44543 R4 2.05497 -0.00361 0.00267 0.04553 0.04820 2.10317 R5 2.72425 -0.01082 -0.01506 -0.26376 -0.27882 2.44543 R6 2.02604 0.00090 0.00033 0.00673 0.00706 2.03310 R7 2.02604 0.00090 0.00033 0.00673 0.00706 2.03310 A1 2.12940 -0.00847 0.00284 0.03321 0.02953 2.15893 A2 2.07235 0.00395 -0.00179 -0.00285 -0.01113 2.06122 A3 2.07235 0.00395 -0.00179 -0.00285 -0.01113 2.06122 A4 2.14434 0.05537 0.00405 0.13540 0.13945 2.28378 A5 1.99451 -0.11075 -0.00809 -0.27080 -0.27889 1.71562 A6 2.14434 0.05537 0.00405 0.13540 0.13945 2.28378 A7 2.07235 0.00395 -0.00179 -0.00285 -0.01113 2.06122 A8 2.07235 0.00395 -0.00179 -0.00285 -0.01113 2.06122 A9 2.12940 -0.00847 0.00284 0.03321 0.02953 2.15893 D1 -1.64154 -0.00259 -0.00573 0.10782 0.10190 -1.53964 D2 1.50005 -0.00259 -0.00573 0.10782 0.10190 1.60195 D3 1.64154 0.00259 0.00573 -0.10782 -0.10190 1.53964 D4 -1.50005 0.00259 0.00573 -0.10782 -0.10190 -1.60195 D5 -1.50005 0.00259 0.00573 -0.10782 -0.10190 -1.60195 D6 1.50005 -0.00259 -0.00573 0.10782 0.10190 1.60195 D7 1.64154 0.00259 0.00573 -0.10782 -0.10190 1.53964 D8 -1.64154 -0.00259 -0.00573 0.10782 0.10190 -1.53964 Item Value Threshold Converged? Maximum Force 0.110747 0.000450 NO RMS Force 0.028068 0.000300 NO Maximum Displacement 0.405586 0.001800 NO RMS Displacement 0.218117 0.001200 NO Predicted change in Energy=-4.573639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.530843 0.398402 0.035788 2 1 0 -2.843620 -0.575667 0.368738 3 1 0 -2.595347 0.729161 -0.985943 4 6 0 -2.120009 1.243734 0.925304 5 1 0 -2.679552 1.985841 1.537554 6 6 0 -0.858063 0.960259 0.883539 7 1 0 -0.482764 0.217303 1.565200 8 1 0 -0.234491 1.522131 0.210520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 H 1.075870 1.897202 0.000000 4 C 1.294067 2.035583 2.035583 0.000000 5 H 2.190291 2.820349 2.820349 1.112951 0.000000 6 C 1.957692 2.562523 2.562523 1.294067 2.190291 7 H 2.562523 2.762963 3.351618 2.035583 2.820349 8 H 2.562523 3.351618 2.762963 2.035583 2.820349 6 7 8 6 C 0.000000 7 H 1.075870 0.000000 8 H 1.075870 1.897202 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 0.978846 -0.252248 2 1 0 -0.948601 1.381482 -0.561339 3 1 0 0.948601 1.381482 -0.561339 4 6 0 0.000000 0.000000 0.594197 5 1 0 0.000000 0.000000 1.707149 6 6 0 0.000000 -0.978846 -0.252248 7 1 0 -0.948601 -1.381482 -0.561339 8 1 0 0.948601 -1.381482 -0.561339 --------------------------------------------------------------------- Rotational constants (GHZ): 37.1821931 14.7269605 12.4313871 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 69.9328369594 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 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 (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) Virtual (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) Virtual (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7607 S= 0.5053 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=1317721. SCF Done: E(UHF) = -115.646384487 A.U. after 14 cycles Convg = 0.2063D-08 -V/T = 1.9960 = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7630, after 0.7501 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 0.022114185 -0.099549557 -0.091833241 2 1 -0.003009574 -0.004089326 -0.013241590 3 1 -0.004645018 -0.012684606 -0.004317918 4 6 -0.155235288 0.205884205 0.169857606 5 1 0.009424244 -0.012499110 -0.010311956 6 6 0.106607116 -0.071169892 -0.049012906 7 1 0.013189889 0.001351783 -0.005031833 8 1 0.011554445 -0.007243496 0.003891839 ------------------------------------------------------------------- Cartesian Forces: Max 0.205884205 RMS 0.074765957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.146590600 RMS 0.050685234 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= -1.28D-02 DEPred=-4.57D-02 R= 2.79D-01 Trust test= 2.79D-01 RLast= 6.00D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00237 0.00237 0.00237 0.00255 Eigenvalues --- 0.15563 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.26851 0.28519 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.38971 1.48296 RFO step: Lambda=-3.04141713D-02 EMin= 2.06919956D-03 Quartic linear search produced a step of -0.32474. Iteration 1 RMS(Cart)= 0.03842284 RMS(Int)= 0.00110416 Iteration 2 RMS(Cart)= 0.00170467 RMS(Int)= 0.00057498 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00057498 ClnCor: largest displacement from symmetrization is 2.11D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 0.00048 -0.00229 0.00672 0.00443 2.03753 R2 2.03310 0.00048 -0.00229 0.00672 0.00443 2.03753 R3 2.44543 0.14659 0.09055 0.01331 0.10385 2.54928 R4 2.10317 -0.01875 -0.01565 0.03419 0.01854 2.12171 R5 2.44543 0.14659 0.09055 0.01331 0.10385 2.54928 R6 2.03310 0.00048 -0.00229 0.00672 0.00443 2.03753 R7 2.03310 0.00048 -0.00229 0.00672 0.00443 2.03753 A1 2.15893 -0.01920 -0.00959 0.00330 -0.00513 2.15380 A2 2.06122 0.00966 0.00361 -0.00584 -0.00108 2.06014 A3 2.06122 0.00966 0.00361 -0.00584 -0.00108 2.06014 A4 2.28378 0.05356 -0.04528 0.07915 0.03387 2.31765 A5 1.71562 -0.10712 0.09057 -0.15831 -0.06774 1.64788 A6 2.28378 0.05356 -0.04528 0.07915 0.03387 2.31765 A7 2.06122 0.00966 0.00361 -0.00584 -0.00108 2.06014 A8 2.06122 0.00966 0.00361 -0.00584 -0.00108 2.06014 A9 2.15893 -0.01920 -0.00959 0.00330 -0.00513 2.15380 D1 -1.53964 -0.00059 -0.03309 0.07169 0.03867 -1.50097 D2 1.60195 -0.00059 -0.03309 0.07169 0.03867 1.64062 D3 1.53964 0.00059 0.03309 -0.07169 -0.03867 1.50097 D4 -1.60195 0.00059 0.03309 -0.07169 -0.03867 -1.64062 D5 -1.60195 0.00059 0.03309 -0.07169 -0.03867 -1.64062 D6 1.60195 -0.00059 -0.03309 0.07169 0.03867 1.64062 D7 1.53964 0.00059 0.03309 -0.07169 -0.03867 1.50097 D8 -1.53964 -0.00059 -0.03309 0.07169 0.03867 -1.50097 Item Value Threshold Converged? Maximum Force 0.146591 0.000450 NO RMS Force 0.050685 0.000300 NO Maximum Displacement 0.068446 0.001800 NO RMS Displacement 0.037893 0.001200 NO Predicted change in Energy=-2.107821D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.527517 0.378222 0.016960 2 1 0 -2.859480 -0.591480 0.351662 3 1 0 -2.611008 0.714391 -1.004102 4 6 0 -2.142386 1.273412 0.949790 5 1 0 -2.706862 2.022061 1.567436 6 6 0 -0.835762 0.946452 0.874327 7 1 0 -0.455073 0.216117 1.570196 8 1 0 -0.206601 1.521988 0.214432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078215 0.000000 3 H 1.078215 1.898719 0.000000 4 C 1.349023 2.085618 2.085618 0.000000 5 H 2.266792 2.886519 2.886519 1.122762 0.000000 6 C 1.979899 2.594966 2.594966 1.349023 2.266792 7 H 2.594966 2.813932 3.394605 2.085618 2.886519 8 H 2.594966 3.394605 2.813932 2.085618 2.886519 6 7 8 6 C 0.000000 7 H 1.078215 0.000000 8 H 1.078215 1.898719 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 0.989949 -0.276329 2 1 0 -0.949359 1.406966 -0.571898 3 1 0 0.949359 1.406966 -0.571898 4 6 0 0.000000 0.000000 0.640112 5 1 0 0.000000 0.000000 1.762873 6 6 0 0.000000 -0.989949 -0.276329 7 1 0 -0.949359 -1.406966 -0.571898 8 1 0 0.949359 -1.406966 -0.571898 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0855345 14.3845299 11.8373454 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 68.2355904944 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 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 (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) Virtual (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) Virtual (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7640 S= 0.5070 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=1317721. SCF Done: E(UHF) = -115.678286602 A.U. after 12 cycles Convg = 0.6994D-08 -V/T = 1.9996 = 0.0000 = 0.0000 = 0.5000 = 0.7634 S= 0.5067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7634, after 0.7501 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 0.039008841 -0.050322179 -0.041321150 2 1 0.000203716 -0.000764684 -0.011688102 3 1 -0.001849917 -0.011557805 -0.000482617 4 6 -0.105015991 0.139279761 0.114907925 5 1 0.014538082 -0.019281450 -0.015907490 6 6 0.037307251 -0.050893712 -0.042183502 7 1 0.008930825 0.002166596 -0.007265274 8 1 0.006877192 -0.008626525 0.003940211 ------------------------------------------------------------------- Cartesian Forces: Max 0.139279761 RMS 0.048536528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.105175113 RMS 0.033806537 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= -3.19D-02 DEPred=-2.11D-02 R= 1.51D+00 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 8.4853D-01 6.0669D-01 Trust test= 1.51D+00 RLast= 2.02D-01 DXMaxT set to 6.07D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00290 0.00326 Eigenvalues --- 0.14898 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21374 0.28519 0.37196 0.37230 0.37230 Eigenvalues --- 0.37230 0.40021 0.81377 RFO step: Lambda=-7.70115621D-02 EMin= 2.36824110D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08338653 RMS(Int)= 0.06566237 Iteration 2 RMS(Cart)= 0.15040577 RMS(Int)= 0.01486680 Iteration 3 RMS(Cart)= 0.03249193 RMS(Int)= 0.01007704 Iteration 4 RMS(Cart)= 0.00019947 RMS(Int)= 0.01007550 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.01007550 ClnCor: largest displacement from symmetrization is 2.85D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03753 -0.00300 0.00886 -0.00660 0.00227 2.03980 R2 2.03753 -0.00300 0.00886 -0.00660 0.00227 2.03980 R3 2.54928 0.06789 0.20770 -0.04077 0.16694 2.71622 R4 2.12171 -0.02892 0.03708 -0.02422 0.01286 2.13457 R5 2.54928 0.06789 0.20770 -0.04077 0.16694 2.71622 R6 2.03753 -0.00300 0.00886 -0.00660 0.00227 2.03980 R7 2.03753 -0.00300 0.00886 -0.00660 0.00227 2.03980 A1 2.15380 -0.01518 -0.01027 -0.01448 -0.04588 2.10792 A2 2.06014 0.00794 -0.00216 -0.00515 -0.02589 2.03424 A3 2.06014 0.00794 -0.00216 -0.00515 -0.02589 2.03424 A4 2.31765 0.05259 0.06774 0.18564 0.25338 2.57104 A5 1.64788 -0.10518 -0.13548 -0.37129 -0.50677 1.14111 A6 2.31765 0.05259 0.06774 0.18564 0.25338 2.57104 A7 2.06014 0.00794 -0.00216 -0.00515 -0.02589 2.03424 A8 2.06014 0.00794 -0.00216 -0.00515 -0.02589 2.03424 A9 2.15380 -0.01518 -0.01027 -0.01448 -0.04588 2.10792 D1 -1.50097 -0.00202 0.07734 0.09493 0.16777 -1.33320 D2 1.64062 -0.00202 0.07734 0.09493 0.16777 1.80839 D3 1.50097 0.00202 -0.07734 -0.09493 -0.16777 1.33320 D4 -1.64062 0.00202 -0.07734 -0.09493 -0.16777 -1.80839 D5 -1.64062 0.00202 -0.07734 -0.09493 -0.16777 -1.80839 D6 1.64062 -0.00202 0.07734 0.09493 0.16777 1.80839 D7 1.50097 0.00202 -0.07734 -0.09493 -0.16777 1.33320 D8 -1.50097 -0.00202 0.07734 0.09493 0.16777 -1.33320 Item Value Threshold Converged? Maximum Force 0.105175 0.000450 NO RMS Force 0.033807 0.000300 NO Maximum Displacement 0.421210 0.001800 NO RMS Displacement 0.226462 0.001200 NO Predicted change in Energy=-4.633977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304623 0.386013 0.065314 2 1 0 -2.671079 -0.578036 0.383831 3 1 0 -2.425468 0.712799 -0.956323 4 6 0 -2.249463 1.415426 1.066953 5 1 0 -2.817361 2.168613 1.688344 6 6 0 -0.977948 0.831619 0.737662 7 1 0 -0.572178 0.126947 1.447537 8 1 0 -0.326568 1.417783 0.107383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079414 0.000000 3 H 1.079414 1.876858 0.000000 4 C 1.437363 2.149025 2.149025 0.000000 5 H 2.464708 3.044213 3.044213 1.129568 0.000000 6 C 1.552637 2.231371 2.231371 1.437363 2.464708 7 H 2.231371 2.456390 3.091350 2.149025 3.044213 8 H 2.231371 3.091350 2.456390 2.149025 3.044213 6 7 8 6 C 0.000000 7 H 1.079414 0.000000 8 H 1.079414 1.876858 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 0.776318 -0.367997 2 1 0 -0.938429 1.228195 -0.651359 3 1 0 0.938429 1.228195 -0.651359 4 6 0 0.000000 0.000000 0.841690 5 1 0 0.000000 0.000000 1.971259 6 6 0 0.000000 -0.776318 -0.367997 7 1 0 -0.938429 -1.228195 -0.651359 8 1 0 0.938429 -1.228195 -0.651359 --------------------------------------------------------------------- Rotational constants (GHZ): 24.1593511 20.9741614 13.3297679 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 69.5641406783 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 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 (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) Virtual (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) Virtual (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7662 S= 0.5081 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=1317721. SCF Done: E(UHF) = -115.744793643 A.U. after 15 cycles Convg = 0.3752D-08 -V/T = 2.0012 = 0.0000 = 0.0000 = 0.5000 = 0.7688 S= 0.5094 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7688, 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 0.001765037 -0.009688943 -0.009008910 2 1 -0.001891058 0.001718944 -0.011197645 3 1 -0.004228353 -0.010564999 0.001555620 4 6 -0.043557413 0.057768975 0.047660284 5 1 0.023014862 -0.030523966 -0.025182737 6 6 0.010606605 -0.006719219 -0.004528074 7 1 0.008313807 0.005146576 -0.006025902 8 1 0.005976512 -0.007137367 0.006727363 ------------------------------------------------------------------- Cartesian Forces: Max 0.057768975 RMS 0.020902101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045777359 RMS 0.013268080 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 4 5 DE= -6.65D-02 DEPred=-4.63D-02 R= 1.44D+00 SS= 1.41D+00 RLast= 8.20D-01 DXNew= 1.0203D+00 2.4615D+00 Trust test= 1.44D+00 RLast= 8.20D-01 DXMaxT set to 1.02D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01158 0.01286 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.23653 0.28519 0.36186 0.37230 0.37230 Eigenvalues --- 0.37230 0.37367 0.73751 RFO step: Lambda=-1.24778733D-02 EMin= 2.36824110D-03 Quartic linear search produced a step of 0.03340. Iteration 1 RMS(Cart)= 0.04603649 RMS(Int)= 0.00089801 Iteration 2 RMS(Cart)= 0.00090749 RMS(Int)= 0.00026789 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00026789 ClnCor: largest displacement from symmetrization is 2.77D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03980 -0.00420 0.00008 -0.01387 -0.01379 2.02601 R2 2.03980 -0.00420 0.00008 -0.01387 -0.01379 2.02601 R3 2.71622 0.02644 0.00558 0.04968 0.05526 2.77148 R4 2.13457 -0.04578 0.00043 -0.13127 -0.13084 2.00374 R5 2.71622 0.02644 0.00558 0.04968 0.05526 2.77148 R6 2.03980 -0.00420 0.00008 -0.01387 -0.01379 2.02601 R7 2.03980 -0.00420 0.00008 -0.01387 -0.01379 2.02601 A1 2.10792 -0.01391 -0.00153 -0.08339 -0.08549 2.02244 A2 2.03424 0.00720 -0.00086 0.03880 0.03744 2.07168 A3 2.03424 0.00720 -0.00086 0.03880 0.03744 2.07168 A4 2.57104 -0.00287 0.00846 -0.00619 0.00227 2.57331 A5 1.14111 0.00574 -0.01693 0.01238 -0.00455 1.13656 A6 2.57104 -0.00287 0.00846 -0.00619 0.00227 2.57331 A7 2.03424 0.00720 -0.00086 0.03880 0.03744 2.07168 A8 2.03424 0.00720 -0.00086 0.03880 0.03744 2.07168 A9 2.10792 -0.01391 -0.00153 -0.08339 -0.08549 2.02244 D1 -1.33320 0.00146 0.00560 0.01780 0.02328 -1.30992 D2 1.80839 0.00146 0.00560 0.01780 0.02328 1.83167 D3 1.33320 -0.00146 -0.00560 -0.01780 -0.02328 1.30992 D4 -1.80839 -0.00146 -0.00560 -0.01780 -0.02328 -1.83167 D5 -1.80839 -0.00146 -0.00560 -0.01780 -0.02328 -1.83167 D6 1.80839 0.00146 0.00560 0.01780 0.02328 1.83167 D7 1.33320 -0.00146 -0.00560 -0.01780 -0.02328 1.30992 D8 -1.33320 0.00146 0.00560 0.01780 0.02328 -1.30992 Item Value Threshold Converged? Maximum Force 0.045777 0.000450 NO RMS Force 0.013268 0.000300 NO Maximum Displacement 0.083746 0.001800 NO RMS Displacement 0.045856 0.001200 NO Predicted change in Energy=-6.839348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321780 0.390328 0.066326 2 1 0 -2.699590 -0.575053 0.339700 3 1 0 -2.461787 0.674747 -0.957851 4 6 0 -2.268803 1.441075 1.088114 5 1 0 -2.801892 2.148096 1.671417 6 6 0 -0.972917 0.843387 0.749918 7 1 0 -0.527862 0.154392 1.440314 8 1 0 -0.290059 1.404192 0.142763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072117 0.000000 3 H 1.072117 1.817192 0.000000 4 C 1.466604 2.193279 2.193279 0.000000 5 H 2.428286 3.033064 3.033064 1.060332 0.000000 6 C 1.578604 2.271926 2.271926 1.466604 2.428286 7 H 2.271926 2.541622 3.124425 2.193279 3.033064 8 H 2.271926 3.124425 2.541622 2.193279 3.033064 6 7 8 6 C 0.000000 7 H 1.072117 0.000000 8 H 1.072117 1.817192 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 0.789302 -0.369543 2 1 0 -0.908596 1.270811 -0.672918 3 1 0 0.908596 1.270811 -0.672918 4 6 0 0.000000 0.000000 0.866551 5 1 0 0.000000 0.000000 1.926884 6 6 0 0.000000 -0.789302 -0.369543 7 1 0 -0.908596 -1.270811 -0.672918 8 1 0 0.908596 -1.270811 -0.672918 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8726374 20.3861005 12.8581695 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 68.9182409061 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 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) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7685 S= 0.5092 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=1317721. SCF Done: E(UHF) = -115.751568309 A.U. after 12 cycles Convg = 0.3357D-08 -V/T = 2.0015 = 0.0000 = 0.0000 = 0.5000 = 0.7681 S= 0.5090 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7681, 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 0.011339645 0.002621392 0.004603145 2 1 -0.000892615 -0.001591336 -0.000852144 3 1 -0.000734845 -0.000762155 -0.001713004 4 6 -0.003922831 0.005202741 0.004292341 5 1 0.000319977 -0.000424377 -0.000350117 6 6 -0.009910906 -0.004516289 -0.006166463 7 1 0.001821902 -0.000679578 0.000523552 8 1 0.001979672 0.000149602 -0.000337309 ------------------------------------------------------------------- Cartesian Forces: Max 0.011339645 RMS 0.004035281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018077649 RMS 0.004640615 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.77D-03 DEPred=-6.84D-03 R= 9.91D-01 SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.7160D+00 6.6119D-01 Trust test= 9.91D-01 RLast= 2.20D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01170 0.01294 Eigenvalues --- 0.14378 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21413 0.28519 0.37093 0.37230 0.37230 Eigenvalues --- 0.37230 0.43143 0.79572 RFO step: Lambda=-2.35334782D-03 EMin= 2.36824110D-03 Quartic linear search produced a step of 0.02633. Iteration 1 RMS(Cart)= 0.03089107 RMS(Int)= 0.00143264 Iteration 2 RMS(Cart)= 0.00129891 RMS(Int)= 0.00106935 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00106935 ClnCor: largest displacement from symmetrization is 8.97D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02601 0.00153 -0.00036 0.00375 0.00338 2.02939 R2 2.02601 0.00153 -0.00036 0.00375 0.00338 2.02939 R3 2.77148 -0.00196 0.00145 0.01700 0.01846 2.78994 R4 2.00374 -0.00064 -0.00344 -0.01368 -0.01712 1.98662 R5 2.77148 -0.00196 0.00145 0.01700 0.01846 2.78994 R6 2.02601 0.00153 -0.00036 0.00375 0.00338 2.02939 R7 2.02601 0.00153 -0.00036 0.00375 0.00338 2.02939 A1 2.02244 -0.00170 -0.00225 -0.03856 -0.04311 1.97932 A2 2.07168 0.00090 0.00099 -0.00880 -0.00969 2.06200 A3 2.07168 0.00090 0.00099 -0.00880 -0.00969 2.06200 A4 2.57331 0.00904 0.00006 0.04102 0.04108 2.61439 A5 1.13656 -0.01808 -0.00012 -0.08204 -0.08216 1.05440 A6 2.57331 0.00904 0.00006 0.04102 0.04108 2.61439 A7 2.07168 0.00090 0.00099 -0.00880 -0.00969 2.06200 A8 2.07168 0.00090 0.00099 -0.00880 -0.00969 2.06200 A9 2.02244 -0.00170 -0.00225 -0.03856 -0.04311 1.97932 D1 -1.30992 0.00015 0.00061 0.06328 0.06330 -1.24662 D2 1.83167 0.00015 0.00061 0.06328 0.06330 1.89497 D3 1.30992 -0.00015 -0.00061 -0.06328 -0.06330 1.24662 D4 -1.83167 -0.00015 -0.00061 -0.06328 -0.06330 -1.89497 D5 -1.83167 -0.00015 -0.00061 -0.06328 -0.06330 -1.89497 D6 1.83167 0.00015 0.00061 0.06328 0.06330 1.89497 D7 1.30992 -0.00015 -0.00061 -0.06328 -0.06330 1.24662 D8 -1.30992 0.00015 0.00061 0.06328 0.06330 -1.24662 Item Value Threshold Converged? Maximum Force 0.018078 0.000450 NO RMS Force 0.004641 0.000300 NO Maximum Displacement 0.091743 0.001800 NO RMS Displacement 0.031627 0.001200 NO Predicted change in Energy=-1.215384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273231 0.392009 0.076842 2 1 0 -2.687395 -0.564004 0.337197 3 1 0 -2.452467 0.670690 -0.944671 4 6 0 -2.280021 1.455953 1.100389 5 1 0 -2.808555 2.156933 1.678708 6 6 0 -1.003867 0.818365 0.720146 7 1 0 -0.537041 0.158261 1.426979 8 1 0 -0.302113 1.392956 0.145111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073907 0.000000 3 H 1.073907 1.795229 0.000000 4 C 1.476371 2.197418 2.197418 0.000000 5 H 2.442848 3.036089 3.036089 1.051273 0.000000 6 C 1.485566 2.211756 2.211756 1.476371 2.442848 7 H 2.211756 2.516608 3.091304 2.197418 3.036089 8 H 2.211756 3.091304 2.516608 2.197418 3.036089 6 7 8 6 C 0.000000 7 H 1.073907 0.000000 8 H 1.073907 1.795229 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 0.742783 -0.384286 2 1 0 -0.897615 1.258304 -0.670300 3 1 0 0.897615 1.258304 -0.670300 4 6 0 0.000000 0.000000 0.891623 5 1 0 0.000000 0.000000 1.942896 6 6 0 0.000000 -0.742783 -0.384286 7 1 0 -0.897615 -1.258304 -0.670300 8 1 0 0.897615 -1.258304 -0.670300 --------------------------------------------------------------------- Rotational constants (GHZ): 23.0400766 22.0956051 13.1914774 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 69.6479904624 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 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) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7684 S= 0.5092 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=1317721. SCF Done: E(UHF) = -115.750006739 A.U. after 13 cycles Convg = 0.4793D-08 -V/T = 2.0005 = 0.0000 = 0.0000 = 0.5000 = 0.7696 S= 0.5097 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7696, 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 -0.029574936 -0.005209114 -0.010437626 2 1 0.001202748 -0.001867886 0.000317708 3 1 0.001557157 -0.000005245 -0.001616098 4 6 0.005119109 -0.006789331 -0.005601301 5 1 -0.002803506 0.003718212 0.003067581 6 6 0.023890050 0.012748819 0.016657997 7 1 0.000127484 -0.002229048 -0.000227227 8 1 0.000481894 -0.000366406 -0.002161033 ------------------------------------------------------------------- Cartesian Forces: Max 0.029574936 RMS 0.009522840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047791516 RMS 0.012637742 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.56D-03 DEPred=-1.22D-03 R=-1.28D+00 Trust test=-1.28D+00 RLast= 2.17D-01 DXMaxT set to 5.10D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01831 0.02310 Eigenvalues --- 0.14764 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.28519 0.32369 0.37134 0.37230 0.37230 Eigenvalues --- 0.37230 0.47280 1.22446 RFO step: Lambda=-1.38374478D-04 EMin= 2.36824110D-03 Quartic linear search produced a step of -0.66448. Iteration 1 RMS(Cart)= 0.02606846 RMS(Int)= 0.00054226 Iteration 2 RMS(Cart)= 0.00035186 RMS(Int)= 0.00041247 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00041247 ClnCor: largest displacement from symmetrization is 2.34D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02939 0.00128 -0.00225 0.00395 0.00170 2.03109 R2 2.02939 0.00128 -0.00225 0.00395 0.00170 2.03109 R3 2.78994 0.01312 -0.01226 0.00352 -0.00875 2.78119 R4 1.98662 0.00558 0.01138 0.00245 0.01382 2.00044 R5 2.78994 0.01312 -0.01226 0.00352 -0.00875 2.78119 R6 2.02939 0.00128 -0.00225 0.00395 0.00170 2.03109 R7 2.02939 0.00128 -0.00225 0.00395 0.00170 2.03109 A1 1.97932 -0.00015 0.02865 -0.01507 0.01446 1.99378 A2 2.06200 0.00110 0.00644 0.00206 0.00924 2.07123 A3 2.06200 0.00110 0.00644 0.00206 0.00924 2.07123 A4 2.61439 -0.02390 -0.02730 -0.00048 -0.02778 2.58661 A5 1.05440 0.04779 0.05460 0.00097 0.05556 1.10996 A6 2.61439 -0.02390 -0.02730 -0.00048 -0.02778 2.58661 A7 2.06200 0.00110 0.00644 0.00206 0.00924 2.07123 A8 2.06200 0.00110 0.00644 0.00206 0.00924 2.07123 A9 1.97932 -0.00015 0.02865 -0.01507 0.01446 1.99378 D1 -1.24662 -0.00160 -0.04206 0.01145 -0.03041 -1.27703 D2 1.89497 -0.00160 -0.04206 0.01145 -0.03041 1.86457 D3 1.24662 0.00160 0.04206 -0.01145 0.03041 1.27703 D4 -1.89497 0.00160 0.04206 -0.01145 0.03041 -1.86457 D5 -1.89497 0.00160 0.04206 -0.01145 0.03041 -1.86457 D6 1.89497 -0.00160 -0.04206 0.01145 -0.03041 1.86457 D7 1.24662 0.00160 0.04206 -0.01145 0.03041 1.27703 D8 -1.24662 -0.00160 -0.04206 0.01145 -0.03041 -1.27703 Item Value Threshold Converged? Maximum Force 0.047792 0.000450 NO RMS Force 0.012638 0.000300 NO Maximum Displacement 0.061904 0.001800 NO RMS Displacement 0.025881 0.001200 NO Predicted change in Energy=-7.109112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305989 0.388988 0.067929 2 1 0 -2.706579 -0.572703 0.332296 3 1 0 -2.470343 0.668861 -0.956703 4 6 0 -2.272225 1.445613 1.091858 5 1 0 -2.804436 2.151471 1.674202 6 6 0 -0.980713 0.834124 0.739568 7 1 0 -0.520320 0.161623 1.440275 8 1 0 -0.284084 1.403186 0.151276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074807 0.000000 3 H 1.074807 1.805217 0.000000 4 C 1.471744 2.199817 2.199817 0.000000 5 H 2.436167 3.038323 3.038323 1.058588 0.000000 6 C 1.551001 2.263547 2.263547 1.471744 2.436167 7 H 2.263547 2.558628 3.131355 2.199817 3.038323 8 H 2.263547 3.131355 2.558628 2.199817 3.038323 6 7 8 6 C 0.000000 7 H 1.074807 0.000000 8 H 1.074807 1.805217 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 0.775500 -0.375517 2 1 0 -0.902608 1.279314 -0.669933 3 1 0 0.902608 1.279314 -0.669933 4 6 0 0.000000 0.000000 0.875335 5 1 0 0.000000 0.000000 1.933923 6 6 0 0.000000 -0.775500 -0.375517 7 1 0 -0.902608 -1.279314 -0.669933 8 1 0 0.902608 -1.279314 -0.669933 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5845366 20.7840296 12.9003750 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 69.0117304481 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 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) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7694 S= 0.5097 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=1317721. SCF Done: E(UHF) = -115.751930988 A.U. after 12 cycles Convg = 0.7629D-08 -V/T = 2.0015 = 0.0000 = 0.0000 = 0.5000 = 0.7687 S= 0.5093 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7687, 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 -0.000971573 0.000558640 0.000360022 2 1 0.001432052 -0.000514186 0.000368722 3 1 0.001544468 0.000076631 -0.000244667 4 6 -0.000470551 0.000624078 0.000514874 5 1 -0.000194058 0.000257373 0.000212337 6 6 -0.000093279 0.000853643 0.000805134 7 1 -0.000679738 -0.001223498 -0.000701516 8 1 -0.000567322 -0.000632682 -0.001314905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544468 RMS 0.000752793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005738908 RMS 0.001643639 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 DE= -3.63D-04 DEPred=-7.11D-04 R= 5.10D-01 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.5799D-01 3.2401D-01 Trust test= 5.10D-01 RLast= 1.08D-01 DXMaxT set to 5.10D-01 ITU= 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01539 0.03149 Eigenvalues --- 0.12037 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.28117 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37398 0.44100 1.12256 RFO step: Lambda=-6.08027489D-04 EMin= 2.36824110D-03 Quartic linear search produced a step of -0.13960. Iteration 1 RMS(Cart)= 0.03838591 RMS(Int)= 0.00138907 Iteration 2 RMS(Cart)= 0.00125518 RMS(Int)= 0.00066453 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00066452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066452 ClnCor: largest displacement from symmetrization is 8.40D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00002 -0.00071 0.00321 0.00250 2.03359 R2 2.03109 0.00002 -0.00071 0.00321 0.00250 2.03359 R3 2.78119 -0.00047 -0.00136 0.01329 0.01194 2.79313 R4 2.00044 0.00039 0.00046 -0.00984 -0.00938 1.99106 R5 2.78119 -0.00047 -0.00136 0.01329 0.01194 2.79313 R6 2.03109 0.00002 -0.00071 0.00321 0.00250 2.03359 R7 2.03109 0.00002 -0.00071 0.00321 0.00250 2.03359 A1 1.99378 0.00039 0.00400 -0.00251 0.00009 1.99387 A2 2.07123 0.00049 0.00006 0.02232 0.02114 2.09237 A3 2.07123 0.00049 0.00006 0.02232 0.02114 2.09237 A4 2.58661 0.00287 -0.00186 0.01122 0.00937 2.59598 A5 1.10996 -0.00574 0.00371 -0.02244 -0.01873 1.09123 A6 2.58661 0.00287 -0.00186 0.01122 0.00937 2.59598 A7 2.07123 0.00049 0.00006 0.02232 0.02114 2.09237 A8 2.07123 0.00049 0.00006 0.02232 0.02114 2.09237 A9 1.99378 0.00039 0.00400 -0.00251 0.00009 1.99387 D1 -1.27703 -0.00130 -0.00459 -0.03765 -0.04252 -1.31955 D2 1.86457 -0.00130 -0.00459 -0.03765 -0.04252 1.82205 D3 1.27703 0.00130 0.00459 0.03765 0.04252 1.31955 D4 -1.86457 0.00130 0.00459 0.03765 0.04252 -1.82205 D5 -1.86457 0.00130 0.00459 0.03765 0.04252 -1.82205 D6 1.86457 -0.00130 -0.00459 -0.03765 -0.04252 1.82205 D7 1.27703 0.00130 0.00459 0.03765 0.04252 1.31955 D8 -1.27703 -0.00130 -0.00459 -0.03765 -0.04252 -1.31955 Item Value Threshold Converged? Maximum Force 0.005739 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.081090 0.001800 NO RMS Displacement 0.038764 0.001200 NO Predicted change in Energy=-3.490930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308423 0.404245 0.082179 2 1 0 -2.663966 -0.579430 0.335223 3 1 0 -2.427432 0.663701 -0.955404 4 6 0 -2.288235 1.466847 1.109376 5 1 0 -2.817951 2.169395 1.688989 6 6 0 -0.997621 0.844520 0.746483 7 1 0 -0.538797 0.134376 1.412241 8 1 0 -0.302264 1.377508 0.121614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076131 0.000000 3 H 1.076131 1.807496 0.000000 4 C 1.478061 2.219851 2.219851 0.000000 5 H 2.440740 3.067969 3.067969 1.053624 0.000000 6 C 1.534061 2.230128 2.230128 1.478061 2.440740 7 H 2.230128 2.487133 3.074552 2.219851 3.067969 8 H 2.230128 3.074552 2.487133 2.219851 3.067969 6 7 8 6 C 0.000000 7 H 1.076131 0.000000 8 H 1.076131 1.807496 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 0.767031 -0.371566 2 1 0 -0.903748 1.243566 -0.709519 3 1 0 0.903748 1.243566 -0.709519 4 6 0 0.000000 0.000000 0.891893 5 1 0 0.000000 0.000000 1.945517 6 6 0 0.000000 -0.767031 -0.371566 7 1 0 -0.903748 -1.243566 -0.709519 8 1 0 0.903748 -1.243566 -0.709519 --------------------------------------------------------------------- Rotational constants (GHZ): 22.9960999 21.3718900 12.9456830 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 69.0740585132 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 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) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7688 S= 0.5094 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=1317721. SCF Done: E(UHF) = -115.751331831 A.U. after 12 cycles Convg = 0.4652D-08 -V/T = 2.0014 = 0.0000 = 0.0000 = 0.5000 = 0.7691 S= 0.5095 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7691, 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 -0.001551628 -0.003122971 -0.003292412 2 1 -0.002828691 0.002343515 0.000876292 3 1 -0.002989890 0.001496316 0.001755859 4 6 0.006019121 -0.007982992 -0.006586090 5 1 -0.002177863 0.002888439 0.002383006 6 6 0.004682272 -0.001029115 -0.000133122 7 1 -0.000496061 0.003127003 0.002058450 8 1 -0.000657260 0.002279805 0.002938017 ------------------------------------------------------------------- Cartesian Forces: Max 0.007982992 RMS 0.003323817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019168107 RMS 0.005318639 Search for a local minimum. Step number 9 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 5 7 6 9 8 DE= 5.99D-04 DEPred=-3.49D-04 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.31D-01 DXMaxT set to 2.55D-01 ITU= -1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01144 0.06186 Eigenvalues --- 0.15094 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.28519 0.34889 0.36644 0.37230 0.37230 Eigenvalues --- 0.37230 0.46100 1.28638 RFO step: Lambda=-2.88367011D-05 EMin= 2.36824110D-03 Quartic linear search produced a step of -0.74354. Iteration 1 RMS(Cart)= 0.02783430 RMS(Int)= 0.00063581 Iteration 2 RMS(Cart)= 0.00060879 RMS(Int)= 0.00019605 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00019605 ClnCor: largest displacement from symmetrization is 8.54D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03359 -0.00100 -0.00186 -0.00093 -0.00279 2.03081 R2 2.03359 -0.00100 -0.00186 -0.00093 -0.00279 2.03081 R3 2.79313 0.00004 -0.00888 -0.00206 -0.01094 2.78219 R4 1.99106 0.00433 0.00697 0.00368 0.01065 2.00171 R5 2.79313 0.00004 -0.00888 -0.00206 -0.01094 2.78219 R6 2.03359 -0.00100 -0.00186 -0.00093 -0.00279 2.03081 R7 2.03359 -0.00100 -0.00186 -0.00093 -0.00279 2.03081 A1 1.99387 0.00190 -0.00007 0.00657 0.00691 2.00079 A2 2.09237 -0.00243 -0.01572 -0.00166 -0.01703 2.07535 A3 2.09237 -0.00243 -0.01572 -0.00166 -0.01703 2.07535 A4 2.59598 -0.00958 -0.00696 -0.00139 -0.00836 2.58762 A5 1.09123 0.01917 0.01393 0.00278 0.01671 1.10794 A6 2.59598 -0.00958 -0.00696 -0.00139 -0.00836 2.58762 A7 2.09237 -0.00243 -0.01572 -0.00166 -0.01703 2.07535 A8 2.09237 -0.00243 -0.01572 -0.00166 -0.01703 2.07535 A9 1.99387 0.00190 -0.00007 0.00657 0.00691 2.00079 D1 -1.31955 0.00304 0.03162 -0.00455 0.02716 -1.29238 D2 1.82205 0.00304 0.03162 -0.00455 0.02716 1.84921 D3 1.31955 -0.00304 -0.03162 0.00455 -0.02716 1.29238 D4 -1.82205 -0.00304 -0.03162 0.00455 -0.02716 -1.84921 D5 -1.82205 -0.00304 -0.03162 0.00455 -0.02716 -1.84921 D6 1.82205 0.00304 0.03162 -0.00455 0.02716 1.84921 D7 1.31955 -0.00304 -0.03162 0.00455 -0.02716 1.29238 D8 -1.31955 0.00304 0.03162 -0.00455 0.02716 -1.29238 Item Value Threshold Converged? Maximum Force 0.019168 0.000450 NO RMS Force 0.005319 0.000300 NO Maximum Displacement 0.056448 0.001800 NO RMS Displacement 0.027779 0.001200 NO Predicted change in Energy=-9.549820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307811 0.392803 0.071270 2 1 0 -2.693837 -0.574736 0.335351 3 1 0 -2.457101 0.669458 -0.956379 4 6 0 -2.275507 1.449967 1.095450 5 1 0 -2.808057 2.156273 1.678163 6 6 0 -0.984219 0.837374 0.742056 7 1 0 -0.527447 0.152915 1.433260 8 1 0 -0.290711 1.397110 0.141530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074657 0.000000 3 H 1.074657 1.809041 0.000000 4 C 1.472271 2.202765 2.202765 0.000000 5 H 2.437658 3.045423 3.045423 1.059260 0.000000 6 C 1.549030 2.254386 2.254386 1.472271 2.437658 7 H 2.254386 2.535375 3.114603 2.202765 3.045423 8 H 2.254386 3.114603 2.535375 2.202765 3.045423 6 7 8 6 C 0.000000 7 H 1.074657 0.000000 8 H 1.074657 1.809041 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 0.774515 -0.373941 2 1 0 -0.904521 1.267687 -0.679737 3 1 0 0.904521 1.267687 -0.679737 4 6 0 0.000000 0.000000 0.878141 5 1 0 0.000000 0.000000 1.937401 6 6 0 0.000000 -0.774515 -0.373941 7 1 0 -0.904521 -1.267687 -0.679737 8 1 0 0.904521 -1.267687 -0.679737 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4638104 20.9062191 12.9200726 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 69.0340617048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 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) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7690 S= 0.5095 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=1317721. SCF Done: E(UHF) = -115.752025227 A.U. after 12 cycles Convg = 0.3335D-08 -V/T = 2.0015 = 0.0000 = 0.0000 = 0.5000 = 0.7688 S= 0.5093 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7688, 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 0.000305216 -0.000090473 -0.000031206 2 1 -0.000024855 0.000008115 0.000060039 3 1 -0.000014244 0.000063881 0.000002142 4 6 -0.000207994 0.000275857 0.000227586 5 1 0.000078211 -0.000103729 -0.000085578 6 6 -0.000073000 -0.000217509 -0.000222883 7 1 -0.000036972 0.000004045 0.000053898 8 1 -0.000026361 0.000059811 -0.000003999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305216 RMS 0.000131836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000439585 RMS 0.000120303 Search for a local minimum. Step number 10 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 5 7 6 9 8 10 DE= -9.42D-05 DEPred=-9.55D-05 R= 9.87D-01 SS= 1.41D+00 RLast= 4.54D-02 DXNew= 4.2899D-01 1.3626D-01 Trust test= 9.87D-01 RLast= 4.54D-02 DXMaxT set to 2.55D-01 ITU= 1 -1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01404 0.06545 Eigenvalues --- 0.15582 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.28519 0.34089 0.36959 0.37230 0.37230 Eigenvalues --- 0.37230 0.44810 1.24246 RFO step: Lambda=-8.28586242D-07 EMin= 2.36824110D-03 Quartic linear search produced a step of -0.00995. Iteration 1 RMS(Cart)= 0.00035545 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 4.70D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00002 0.00000 0.00003 0.00004 2.03084 R2 2.03081 0.00002 0.00000 0.00003 0.00004 2.03084 R3 2.78219 -0.00001 -0.00001 0.00034 0.00033 2.78252 R4 2.00171 -0.00016 -0.00001 -0.00048 -0.00049 2.00122 R5 2.78219 -0.00001 -0.00001 0.00034 0.00033 2.78252 R6 2.03081 0.00002 0.00000 0.00003 0.00004 2.03084 R7 2.03081 0.00002 0.00000 0.00003 0.00004 2.03084 A1 2.00079 0.00008 -0.00007 0.00032 0.00025 2.00103 A2 2.07535 -0.00006 -0.00004 -0.00042 -0.00046 2.07488 A3 2.07535 -0.00006 -0.00004 -0.00042 -0.00046 2.07488 A4 2.58762 0.00022 -0.00001 0.00039 0.00038 2.58800 A5 1.10794 -0.00044 0.00002 -0.00078 -0.00076 1.10718 A6 2.58762 0.00022 -0.00001 0.00039 0.00038 2.58800 A7 2.07535 -0.00006 -0.00004 -0.00042 -0.00046 2.07488 A8 2.07535 -0.00006 -0.00004 -0.00042 -0.00046 2.07488 A9 2.00079 0.00008 -0.00007 0.00032 0.00025 2.00103 D1 -1.29238 0.00003 0.00015 0.00046 0.00062 -1.29177 D2 1.84921 0.00003 0.00015 0.00046 0.00062 1.84983 D3 1.29238 -0.00003 -0.00015 -0.00046 -0.00062 1.29177 D4 -1.84921 -0.00003 -0.00015 -0.00046 -0.00062 -1.84983 D5 -1.84921 -0.00003 -0.00015 -0.00046 -0.00062 -1.84983 D6 1.84921 0.00003 0.00015 0.00046 0.00062 1.84983 D7 1.29238 -0.00003 -0.00015 -0.00046 -0.00062 1.29177 D8 -1.29238 0.00003 0.00015 0.00046 0.00062 -1.29177 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-4.238219D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4723 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0593 -DE/DX = -0.0002 ! ! R5 R(4,6) 1.4723 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0747 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6366 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 118.9086 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 118.9086 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 148.2598 -DE/DX = 0.0002 ! ! A5 A(1,4,6) 63.4803 -DE/DX = -0.0004 ! ! A6 A(5,4,6) 148.2598 -DE/DX = 0.0002 ! ! A7 A(4,6,7) 118.9086 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 118.9086 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 114.6366 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) -74.0481 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 105.9519 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 74.0481 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -105.9519 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -105.9519 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 105.9519 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 74.0481 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -74.0481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307811 0.392803 0.071270 2 1 0 -2.693837 -0.574736 0.335351 3 1 0 -2.457101 0.669458 -0.956379 4 6 0 -2.275507 1.449967 1.095450 5 1 0 -2.808057 2.156273 1.678163 6 6 0 -0.984219 0.837374 0.742056 7 1 0 -0.527447 0.152915 1.433260 8 1 0 -0.290711 1.397110 0.141530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074657 0.000000 3 H 1.074657 1.809041 0.000000 4 C 1.472271 2.202765 2.202765 0.000000 5 H 2.437658 3.045423 3.045423 1.059260 0.000000 6 C 1.549030 2.254386 2.254386 1.472271 2.437658 7 H 2.254386 2.535375 3.114603 2.202765 3.045423 8 H 2.254386 3.114603 2.535375 2.202765 3.045423 6 7 8 6 C 0.000000 7 H 1.074657 0.000000 8 H 1.074657 1.809041 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 0.774515 -0.373941 2 1 0 -0.904521 1.267687 -0.679737 3 1 0 0.904521 1.267687 -0.679737 4 6 0 0.000000 0.000000 0.878141 5 1 0 0.000000 0.000000 1.937401 6 6 0 0.000000 -0.774515 -0.373941 7 1 0 -0.904521 -1.267687 -0.679737 8 1 0 0.904521 -1.267687 -0.679737 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4638104 20.9062191 12.9200726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 2-B1. Alpha occ. eigenvalues -- -11.18460 -11.17392 -11.17365 -1.15319 -0.82886 Alpha occ. eigenvalues -- -0.81231 -0.66437 -0.65732 -0.52516 -0.45260 Alpha occ. eigenvalues -- -0.42474 -0.34895 Alpha virt. eigenvalues -- 0.28688 0.31116 0.32405 0.32857 0.34471 Alpha virt. eigenvalues -- 0.41142 0.44200 0.47807 0.93785 0.95199 Alpha virt. eigenvalues -- 0.97015 0.98454 1.01618 1.02339 1.13349 Alpha virt. eigenvalues -- 1.13605 1.25354 1.29847 1.36019 1.37573 Alpha virt. eigenvalues -- 1.37760 1.39318 1.88779 1.97567 2.16629 Beta occ. eigenvalues -- -11.17752 -11.17726 -11.15802 -1.12117 -0.82918 Beta occ. eigenvalues -- -0.74752 -0.64547 -0.63440 -0.51513 -0.42963 Beta occ. eigenvalues -- -0.42920 Beta virt. eigenvalues -- 0.15811 0.29601 0.32565 0.33332 0.34967 Beta virt. eigenvalues -- 0.35401 0.41408 0.44321 0.50102 0.95530 Beta virt. eigenvalues -- 0.97295 0.98483 1.00269 1.02942 1.11516 Beta virt. eigenvalues -- 1.14262 1.14574 1.25789 1.32087 1.36432 Beta virt. eigenvalues -- 1.38166 1.38696 1.39959 1.89804 2.00522 Beta virt. eigenvalues -- 2.16501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.521578 0.384113 0.384113 0.099254 -0.006368 0.094679 2 H 0.384113 0.468312 -0.018957 -0.038973 -0.000301 -0.023653 3 H 0.384113 -0.018957 0.468312 -0.038973 -0.000301 -0.023653 4 C 0.099254 -0.038973 -0.038973 5.861150 0.387234 0.099254 5 H -0.006368 -0.000301 -0.000301 0.387234 0.393893 -0.006368 6 C 0.094679 -0.023653 -0.023653 0.099254 -0.006368 5.521578 7 H -0.023653 -0.000685 0.000564 -0.038973 -0.000301 0.384113 8 H -0.023653 0.000564 -0.000685 -0.038973 -0.000301 0.384113 7 8 1 C -0.023653 -0.023653 2 H -0.000685 0.000564 3 H 0.000564 -0.000685 4 C -0.038973 -0.038973 5 H -0.000301 -0.000301 6 C 0.384113 0.384113 7 H 0.468312 -0.018957 8 H -0.018957 0.468312 Mulliken atomic charges: 1 1 C -0.430065 2 H 0.229579 3 H 0.229579 4 C -0.291001 5 H 0.232815 6 C -0.430065 7 H 0.229579 8 H 0.229579 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029093 4 C -0.058186 6 C 0.029093 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.175566 0.013032 0.013032 -0.100426 -0.000740 0.054019 2 H 0.013032 0.059703 -0.009460 -0.016978 -0.000017 0.000009 3 H 0.013032 -0.009460 0.059703 -0.016978 -0.000017 0.000009 4 C -0.100426 -0.016978 -0.016978 1.590867 -0.016184 -0.100426 5 H -0.000740 -0.000017 -0.000017 -0.016184 -0.086519 -0.000740 6 C 0.054019 0.000009 0.000009 -0.100426 -0.000740 -0.175566 7 H 0.000009 0.002238 -0.000631 -0.016978 -0.000017 0.013032 8 H 0.000009 -0.000631 0.002238 -0.016978 -0.000017 0.013032 7 8 1 C 0.000009 0.000009 2 H 0.002238 -0.000631 3 H -0.000631 0.002238 4 C -0.016978 -0.016978 5 H -0.000017 -0.000017 6 C 0.013032 0.013032 7 H 0.059703 -0.009460 8 H -0.009460 0.059703 Mulliken atomic spin densities: 1 1 C -0.196629 2 H 0.047897 3 H 0.047897 4 C 1.305921 5 H -0.104251 6 C -0.196629 7 H 0.047897 8 H 0.047897 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 146.0176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0081 Tot= 0.0081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1883 YY= -19.7565 ZZ= -19.0942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1580 YY= -0.4101 ZZ= 0.2521 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.4063 XYY= 0.0000 XXY= 0.0000 XXZ= -2.0776 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5787 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.7872 YYYY= -86.6092 ZZZZ= -67.3567 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.0505 XXZZ= -18.7618 YYZZ= -27.2039 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.903406170484D+01 E-N=-6.054807495284D+02 KE= 1.727319730078D+02 Symmetry A1 KE= 1.102782114649D+02 Symmetry A2 KE= 3.144200974833D+00 Symmetry B1 KE= 3.959774717908D+00 Symmetry B2 KE= 5.534978585011D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.05292 -59.49602 -21.22966 -19.84574 2 H(1) 0.01710 76.41823 27.26792 25.49038 3 H(1) 0.01710 76.41823 27.26792 25.49038 4 C(13) 0.25820 290.26346 103.57322 96.82147 5 H(1) -0.03108 -138.92495 -49.57187 -46.34037 6 C(13) -0.05292 -59.49602 -21.22966 -19.84574 7 H(1) 0.01710 76.41823 27.26792 25.49038 8 H(1) 0.01710 76.41823 27.26792 25.49038 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005157 0.035753 -0.040910 2 Atom -0.012806 0.003115 0.009690 3 Atom -0.012806 0.003115 0.009690 4 Atom 0.985353 -0.443902 -0.541450 5 Atom -0.017378 -0.083458 0.100836 6 Atom 0.005157 0.035753 -0.040910 7 Atom -0.012806 0.003115 0.009690 8 Atom -0.012806 0.003115 0.009690 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.026317 2 Atom 0.001860 0.004188 -0.011917 3 Atom -0.001860 -0.004188 -0.011917 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.026317 7 Atom -0.001860 0.004188 0.011917 8 Atom 0.001860 -0.004188 0.011917 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0491 -6.585 -2.350 -2.197 0.0000 0.2963 0.9551 1 C(13) Bbb 0.0052 0.692 0.247 0.231 1.0000 0.0000 0.0000 Bcc 0.0439 5.893 2.103 1.966 0.0000 0.9551 -0.2963 Baa -0.0148 -7.886 -2.814 -2.630 0.9085 -0.2930 -0.2981 2 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 0.4120 0.7483 0.5200 Bcc 0.0189 10.096 3.602 3.368 0.0708 -0.5952 0.8005 Baa -0.0148 -7.886 -2.814 -2.630 0.9085 0.2930 0.2981 3 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 -0.4120 0.7483 0.5200 Bcc 0.0189 10.096 3.602 3.368 -0.0708 -0.5952 0.8005 Baa -0.5415 -72.657 -25.926 -24.236 0.0000 0.0000 1.0000 4 C(13) Bbb -0.4439 -59.567 -21.255 -19.870 0.0000 1.0000 0.0000 Bcc 0.9854 132.225 47.181 44.105 1.0000 0.0000 0.0000 Baa -0.0835 -44.529 -15.889 -14.853 0.0000 1.0000 0.0000 5 H(1) Bbb -0.0174 -9.272 -3.309 -3.093 1.0000 0.0000 0.0000 Bcc 0.1008 53.802 19.198 17.946 0.0000 0.0000 1.0000 Baa -0.0491 -6.585 -2.350 -2.197 0.0000 -0.2963 0.9551 6 C(13) Bbb 0.0052 0.692 0.247 0.231 1.0000 0.0000 0.0000 Bcc 0.0439 5.893 2.103 1.966 0.0000 0.9551 0.2963 Baa -0.0148 -7.886 -2.814 -2.630 0.9085 0.2930 -0.2981 7 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 -0.4120 0.7483 -0.5200 Bcc 0.0189 10.096 3.602 3.368 0.0708 0.5952 0.8005 Baa -0.0148 -7.886 -2.814 -2.630 0.9085 -0.2930 0.2981 8 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 0.4120 0.7483 -0.5200 Bcc 0.0189 10.096 3.602 3.368 -0.0708 0.5952 0.8005 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP10|FOpt|UHF|3-21G|C3H5(2)|CG507|16-Feb-2011|0||# opt hf/3-21g geom=connectivity||fragment opt||0,2|C,-2.3078107001,0.392803 2124,0.0712698832|H,-2.6938366355,-0.5747362467,0.3353511934|H,-2.4571 008188,0.6694580055,-0.9563789634|C,-2.2755070078,1.4499667054,1.09544 9876|H,-2.8080570298,2.1562728525,1.6781632083|C,-0.984218617,0.837374 1286,0.7420556715|H,-0.5274470269,0.1529152899,1.4332599675|H,-0.29071 12102,1.3971095422,0.1415298107||Version=IA32W-G09RevB.01|State=2-B1|H F=-115.7520252|S2=0.768757|S2-1=0.|S2A=0.750258|RMSD=3.335e-009|RMSF=1 .318e-004|Dipole=0.0015964,-0.0021172,-0.0017467|Quadrupole=-0.1732385 ,0.1137939,0.0594446,-0.1270385,-0.1756445,-0.026838|PG=C02V [C2(C1H1) ,SGV(C2),X(H4)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 16 11:30:49 2011.