Entering Link 1 = C:\G09W\l1.exe PID= 4184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\Allylopt.c hk -------------------------------- # 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; --------------------- CH2CHCH2 optimisation --------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -2.76596 -0.08274 0. H -2.4093 -1.09155 0. H -2.40928 0.42166 -0.87365 C -2.25262 0.64321 1.2574 H -2.6093 0.13883 2.13106 C -0.71262 0.64317 1.25742 H -0.35593 1.14756 0.38377 H -0.35598 -0.36564 1.25743 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0011 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9989 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9989 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -60.0011 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 59.9999 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.0001 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 179.9999 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 59.9999 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 -2.765958 -0.082742 0.000000 2 1 0 -2.409303 -1.091552 0.000000 3 1 0 -2.409285 0.421656 -0.873652 4 6 0 -2.252615 0.643214 1.257405 5 1 0 -2.609304 0.138826 2.131056 6 6 0 -0.712615 0.643171 1.257419 7 1 0 -0.355927 1.147556 0.383766 8 1 0 -0.355977 -0.365645 1.257430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468853 3.024611 1.070000 0.000000 6 C 2.514809 2.732968 2.732987 1.540000 2.148263 7 H 2.732976 3.062227 2.514817 2.148263 3.024610 8 H 2.732979 2.514800 3.062258 2.148263 2.468845 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257405 -0.193338 0.013117 2 1 0 -1.257393 -0.560720 1.018069 3 1 0 -1.257417 -1.018356 -0.668239 4 6 0 0.000000 0.664740 -0.219769 5 1 0 0.000002 1.489769 0.461574 6 6 0 1.257404 -0.193339 0.013111 7 1 0 1.257401 -1.018369 -0.668230 8 1 0 1.257408 -0.560704 1.018071 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0344392 10.5338418 9.1041186 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 62.8183892008 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.696864768 A.U. after 18 cycles Convg = 0.4933D-08 -V/T = 2.0019 = 0.0000 = 0.0000 = 0.5000 = 1.7187 S= 0.9031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.7187, after 0.8991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.19559 -11.19482 -11.17390 -1.05559 -0.94178 Alpha occ. eigenvalues -- -0.76141 -0.61374 -0.56542 -0.54315 -0.53108 Alpha occ. eigenvalues -- -0.44980 -0.37202 Alpha virt. eigenvalues -- 0.14367 0.27628 0.32784 0.33922 0.36178 Alpha virt. eigenvalues -- 0.37249 0.42973 0.47145 0.91098 0.93666 Alpha virt. eigenvalues -- 0.95646 0.97060 0.97779 1.00220 1.08309 Alpha virt. eigenvalues -- 1.15833 1.16767 1.24070 1.34617 1.38228 Alpha virt. eigenvalues -- 1.42591 1.43009 1.68177 2.11747 2.14846 Beta occ. eigenvalues -- -11.20380 -11.16549 -11.16478 -1.04428 -0.84684 Beta occ. eigenvalues -- -0.77604 -0.62707 -0.54438 -0.52131 -0.50730 Beta occ. eigenvalues -- -0.39358 Beta virt. eigenvalues -- 0.10631 0.18408 0.28482 0.33008 0.35316 Beta virt. eigenvalues -- 0.36881 0.39322 0.43743 0.47612 0.91622 Beta virt. eigenvalues -- 0.97326 0.97933 0.98601 1.02141 1.06270 Beta virt. eigenvalues -- 1.07389 1.14517 1.18044 1.25778 1.35532 Beta virt. eigenvalues -- 1.39300 1.42134 1.43925 1.72393 2.09451 Beta virt. eigenvalues -- 2.18038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.549646 0.363458 0.363966 0.258092 -0.054218 -0.115953 2 H 0.363458 0.525489 -0.037971 -0.057490 -0.001061 0.001604 3 H 0.363966 -0.037971 0.528917 -0.058100 0.003535 0.000472 4 C 0.258092 -0.057490 -0.058100 5.628459 0.367914 0.258093 5 H -0.054218 -0.001061 0.003535 0.367914 0.521835 -0.054218 6 C -0.115953 0.001604 0.000472 0.258093 -0.054218 5.549645 7 H 0.000472 -0.000253 0.003075 -0.058100 0.003536 0.363966 8 H 0.001605 0.001697 -0.000253 -0.057489 -0.001062 0.363458 7 8 1 C 0.000472 0.001605 2 H -0.000253 0.001697 3 H 0.003075 -0.000253 4 C -0.058100 -0.057489 5 H 0.003536 -0.001062 6 C 0.363966 0.363458 7 H 0.528918 -0.037971 8 H -0.037971 0.525489 Mulliken atomic charges: 1 1 C -0.367066 2 H 0.204527 3 H 0.196359 4 C -0.281378 5 H 0.213739 6 C -0.367066 7 H 0.196359 8 H 0.204527 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033820 4 C -0.067639 6 C 0.033819 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.551874 -0.033917 -0.034054 0.010048 -0.019625 -0.074592 2 H -0.033917 -0.139873 0.014861 0.029254 0.002533 0.001035 3 H -0.034054 0.014861 -0.093326 0.014694 0.000030 -0.000531 4 C 0.010048 0.029254 0.014694 -1.592573 0.040253 0.010048 5 H -0.019625 0.002533 0.000030 0.040253 0.090204 -0.019625 6 C -0.074592 0.001035 -0.000531 0.010048 -0.019625 1.551872 7 H -0.000531 0.000487 -0.000158 0.014693 0.000030 -0.034054 8 H 0.001035 -0.002620 0.000487 0.029254 0.002533 -0.033917 7 8 1 C -0.000531 0.001035 2 H 0.000487 -0.002620 3 H -0.000158 0.000487 4 C 0.014693 0.029254 5 H 0.000030 0.002533 6 C -0.034054 -0.033917 7 H -0.093326 0.014861 8 H 0.014861 -0.139872 Mulliken atomic spin densities: 1 1 C 1.400238 2 H -0.128241 3 H -0.097998 4 C -1.444330 5 H 0.096333 6 C 1.400236 7 H -0.097998 8 H -0.128240 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 178.0012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8628 Z= 0.7784 Tot= 1.1621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3053 YY= -19.7042 ZZ= -19.6977 XY= 0.0000 XZ= 0.0000 YZ= 0.6956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4029 YY= 1.1982 ZZ= 1.2047 XY= 0.0000 XZ= 0.0000 YZ= 0.6956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5918 ZZZ= 2.3072 XYY= 0.0000 XXY= -1.5444 XXZ= 0.8392 XZZ= 0.0000 YZZ= -1.6832 YYZ= 0.8784 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.1910 YYYY= -58.1615 ZZZZ= -34.6611 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 2.9739 ZZZX= 0.0001 ZZZY= 0.6422 XXYY= -35.7711 XXZZ= -31.9118 YYZZ= -14.8653 XXYZ= 0.1889 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.281838920082D+01 E-N=-5.869158855386D+02 KE= 1.724809673161D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.43454 488.50278 174.30993 162.94699 2 H(1) -0.03240 -144.83461 -51.68059 -48.31163 3 H(1) -0.02229 -99.61292 -35.54437 -33.22729 4 C(13) -0.42665 -479.64121 -171.14791 -159.99109 5 H(1) 0.02247 100.43381 35.83728 33.50111 6 C(13) 0.43454 488.50198 174.30965 162.94672 7 H(1) -0.02229 -99.61169 -35.54393 -33.22688 8 H(1) -0.03240 -144.83428 -51.68047 -48.31152 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.447954 -0.034533 -0.413422 2 Atom -0.031794 -0.045075 0.076869 3 Atom -0.029238 0.023864 0.005374 4 Atom 0.437414 0.251652 -0.689066 5 Atom 0.082459 -0.030315 -0.052144 6 Atom 0.447955 -0.034542 -0.413412 7 Atom -0.029238 0.023866 0.005371 8 Atom -0.031794 -0.045077 0.076871 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.550529 0.161638 -0.100347 2 Atom -0.028858 0.001297 -0.048378 3 Atom -0.030171 0.013076 0.078962 4 Atom 0.000001 -0.000003 0.380731 5 Atom 0.000000 0.000000 -0.053971 6 Atom 0.550521 -0.161661 -0.100361 7 Atom 0.030173 -0.013076 0.078961 8 Atom 0.028857 -0.001295 -0.048376 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4428 -59.414 -21.200 -19.818 -0.1747 0.0064 0.9846 1 C(13) Bbb -0.3940 -52.865 -18.864 -17.634 0.5331 0.8414 0.0891 Bcc 0.8367 112.279 40.064 37.452 0.8278 -0.5404 0.1504 Baa -0.0778 -41.513 -14.813 -13.847 0.5089 0.8228 0.2531 2 H(1) Bbb -0.0169 -9.000 -3.211 -3.002 0.8563 -0.4540 -0.2461 Bcc 0.0947 50.513 18.024 16.849 0.0876 -0.3420 0.9356 Baa -0.0821 -43.790 -15.625 -14.607 -0.4990 -0.6048 0.6207 3 H(1) Bbb -0.0137 -7.285 -2.599 -2.430 0.8589 -0.2499 0.4470 Bcc 0.0957 51.075 18.225 17.037 -0.1152 0.7562 0.6442 Baa -0.8238 -110.552 -39.448 -36.876 0.0000 -0.3337 0.9427 4 C(13) Bbb 0.3864 51.855 18.503 17.297 0.0000 0.9427 0.3337 Bcc 0.4374 58.697 20.944 19.579 1.0000 0.0000 0.0000 Baa -0.0963 -51.377 -18.333 -17.138 0.0000 0.6332 0.7740 5 H(1) Bbb 0.0138 7.381 2.634 2.462 0.0000 0.7740 -0.6332 Bcc 0.0825 43.996 15.699 14.676 1.0000 0.0000 0.0000 Baa -0.4428 -59.414 -21.200 -19.818 0.1747 0.0064 0.9846 6 C(13) Bbb -0.3940 -52.865 -18.864 -17.634 -0.5331 0.8414 0.0891 Bcc 0.8367 112.279 40.064 37.452 0.8278 0.5404 -0.1504 Baa -0.0821 -43.790 -15.625 -14.607 0.4990 -0.6048 0.6207 7 H(1) Bbb -0.0137 -7.285 -2.599 -2.430 0.8589 0.2499 -0.4470 Bcc 0.0957 51.075 18.225 17.037 0.1152 0.7562 0.6442 Baa -0.0778 -41.513 -14.813 -13.847 -0.5089 0.8228 0.2531 8 H(1) Bbb -0.0169 -9.000 -3.211 -3.002 0.8564 0.4540 0.2461 Bcc 0.0947 50.513 18.024 16.849 -0.0876 -0.3420 0.9356 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.034096857 0.034840602 0.014911813 2 1 -0.017513767 -0.016095414 0.001881947 3 1 -0.011673391 0.004017054 -0.014103832 4 6 0.019919791 -0.046540567 -0.005659624 5 1 -0.010266382 0.007900324 0.012204006 6 6 -0.039965208 0.008657065 -0.030441636 7 1 0.013513672 0.012921402 0.001319898 8 1 0.011888428 -0.005700465 0.019887428 ------------------------------------------------------------------- Cartesian Forces: Max 0.046540567 RMS 0.020361943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034631869 RMS 0.016830789 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 0.03513 0.05087 0.05087 Eigenvalues --- 0.11701 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.23482 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-5.09312945D-02 EMin= 2.36824062D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.17548253 RMS(Int)= 0.02749403 Iteration 2 RMS(Cart)= 0.02440785 RMS(Int)= 0.00913636 Iteration 3 RMS(Cart)= 0.00092588 RMS(Int)= 0.00911032 Iteration 4 RMS(Cart)= 0.00001469 RMS(Int)= 0.00911032 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00911032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00934 0.00000 0.01736 0.01736 2.03936 R2 2.02201 0.00952 0.00000 0.01769 0.01769 2.03970 R3 2.91018 -0.01456 0.00000 -0.03409 -0.03409 2.87609 R4 2.02201 0.00966 0.00000 0.01796 0.01796 2.03997 R5 2.91018 -0.01456 0.00000 -0.03409 -0.03409 2.87609 R6 2.02201 0.00952 0.00000 0.01769 0.01769 2.03970 R7 2.02201 0.00934 0.00000 0.01736 0.01736 2.03936 A1 1.91063 0.00194 0.00000 0.06962 0.05209 1.96272 A2 1.91063 0.01979 0.00000 0.10501 0.09267 2.00330 A3 1.91063 0.02315 0.00000 0.11752 0.10526 2.01589 A4 1.91063 0.00122 0.00000 0.07054 0.05730 1.96793 A5 1.91063 0.03463 0.00000 0.12137 0.11088 2.02151 A6 1.91063 0.00122 0.00000 0.07054 0.05730 1.96793 A7 1.91063 0.02315 0.00000 0.11752 0.10526 2.01589 A8 1.91063 0.01979 0.00000 0.10501 0.09267 2.00330 A9 1.91063 0.00194 0.00000 0.06962 0.05209 1.96272 D1 -1.04722 0.00644 0.00000 0.06535 0.06838 -0.97884 D2 1.04718 0.02989 0.00000 0.26926 0.27754 1.32472 D3 3.14157 -0.02223 0.00000 -0.15620 -0.16447 2.97710 D4 -1.04722 0.00122 0.00000 0.04772 0.04469 -1.00253 D5 1.04720 -0.00122 0.00000 -0.04772 -0.04469 1.00250 D6 -1.04720 -0.02989 0.00000 -0.26926 -0.27754 -1.32474 D7 3.14159 0.02223 0.00000 0.15620 0.16447 -2.97712 D8 1.04720 -0.00644 0.00000 -0.06535 -0.06838 0.97882 Item Value Threshold Converged? Maximum Force 0.034632 0.000450 NO RMS Force 0.016831 0.000300 NO Maximum Displacement 0.516966 0.001800 NO RMS Displacement 0.188188 0.001200 NO Predicted change in Energy=-3.291648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784430 -0.082989 -0.033798 2 1 0 -2.682870 -1.155740 -0.093222 3 1 0 -2.530773 0.407164 -0.961392 4 6 0 -2.195858 0.544954 1.221447 5 1 0 -2.602939 0.124868 2.128720 6 6 0 -0.678745 0.661427 1.255675 7 1 0 -0.236955 1.218072 0.443276 8 1 0 -0.158415 -0.263272 1.452718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079184 0.000000 3 H 1.079362 1.794303 0.000000 4 C 1.521963 2.204063 2.212678 0.000000 5 H 2.180052 2.565808 3.103819 1.079504 0.000000 6 C 2.578916 3.022934 2.900007 1.521962 2.180051 7 H 2.899998 3.450407 2.809317 2.212677 3.103819 8 H 3.022944 3.091812 3.450434 2.204063 2.565800 6 7 8 6 C 0.000000 7 H 1.079362 0.000000 8 H 1.079184 1.794303 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289458 -0.186008 0.016960 2 1 0 -1.545899 -0.301430 1.058859 3 1 0 -1.404666 -1.103332 -0.540055 4 6 0 0.000001 0.580044 -0.241560 5 1 0 0.000003 1.561369 0.208251 6 6 0 1.289457 -0.186011 0.016956 7 1 0 1.404651 -1.103346 -0.540044 8 1 0 1.545913 -0.301415 1.058854 --------------------------------------------------------------------- Rotational constants (GHZ): 37.4753364 9.6903766 8.6050134 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 62.0932953071 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6970 S= 0.8954 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=1317702. SCF Done: E(UHF) = -115.728015868 A.U. after 15 cycles Convg = 0.2560D-08 -V/T = 2.0033 = 0.0000 = 0.0000 = 0.5000 = 1.6318 S= 0.8718 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.6318, after 0.8775 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.028451549 0.024747382 0.010489505 2 1 -0.015947629 -0.002130287 0.005463199 3 1 -0.004362959 0.001595753 -0.000338601 4 6 0.020563262 -0.039181377 -0.010958670 5 1 -0.001827493 0.003135494 0.001174079 6 6 -0.029714904 0.004183342 -0.025129906 7 1 0.000978641 0.003484204 0.002932425 8 1 0.001859533 0.004165489 0.016367968 ------------------------------------------------------------------- Cartesian Forces: Max 0.039181377 RMS 0.015515363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026016634 RMS 0.011857353 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= -3.12D-02 DEPred=-3.29D-02 R= 9.46D-01 SS= 1.41D+00 RLast= 5.38D-01 DXNew= 5.0454D-01 1.6128D+00 Trust test= 9.46D-01 RLast= 5.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.528 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.20128756 RMS(Int)= 0.11491414 Iteration 2 RMS(Cart)= 0.10153790 RMS(Int)= 0.04911453 Iteration 3 RMS(Cart)= 0.01588434 RMS(Int)= 0.04672014 Iteration 4 RMS(Cart)= 0.00056015 RMS(Int)= 0.04671869 Iteration 5 RMS(Cart)= 0.00002889 RMS(Int)= 0.04671869 Iteration 6 RMS(Cart)= 0.00000185 RMS(Int)= 0.04671869 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.04671869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03936 0.00032 0.03471 0.00000 0.03471 2.07407 R2 2.03970 -0.00001 0.03538 0.00000 0.03538 2.07508 R3 2.87609 -0.02602 -0.06817 0.00000 -0.06817 2.80792 R4 2.03997 0.00046 0.03592 0.00000 0.03592 2.07589 R5 2.87609 -0.02602 -0.06817 0.00000 -0.06817 2.80792 R6 2.03970 -0.00001 0.03538 0.00000 0.03538 2.07508 R7 2.03936 0.00032 0.03471 0.00000 0.03471 2.07407 A1 1.96272 0.00282 0.10418 0.00000 0.02134 1.98406 A2 2.00330 0.00739 0.18534 0.00000 0.10618 2.10948 A3 2.01589 0.00494 0.21051 0.00000 0.13153 2.14742 A4 1.96793 -0.00183 0.11460 0.00000 0.04889 2.01683 A5 2.02151 0.02068 0.22176 0.00000 0.15936 2.18087 A6 1.96793 -0.00183 0.11460 0.00000 0.04889 2.01682 A7 2.01589 0.00494 0.21051 0.00000 0.13153 2.14742 A8 2.00330 0.00739 0.18534 0.00000 0.10618 2.10948 A9 1.96272 0.00282 0.10418 0.00000 0.02134 1.98406 D1 -0.97884 0.00659 0.13675 0.00000 0.14169 -0.83715 D2 1.32472 0.02266 0.55508 0.00000 0.57109 1.89581 D3 2.97710 -0.01120 -0.32895 0.00000 -0.34496 2.63214 D4 -1.00253 0.00487 0.08938 0.00000 0.08444 -0.91809 D5 1.00250 -0.00487 -0.08938 0.00000 -0.08444 0.91806 D6 -1.32474 -0.02266 -0.55508 0.00000 -0.57109 -1.89584 D7 -2.97712 0.01120 0.32895 0.00000 0.34496 -2.63216 D8 0.97882 -0.00660 -0.13676 0.00000 -0.14169 0.83712 Item Value Threshold Converged? Maximum Force 0.026017 0.000450 NO RMS Force 0.011857 0.000300 NO Maximum Displacement 0.845373 0.001800 NO RMS Displacement 0.292807 0.001200 NO Predicted change in Energy=-2.423923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766532 -0.126098 -0.094678 2 1 0 -3.130222 -1.157974 -0.181761 3 1 0 -2.697471 0.399770 -1.056181 4 6 0 -2.067156 0.334610 1.132713 5 1 0 -2.558467 0.080393 2.081775 6 6 0 -0.614683 0.634637 1.223067 7 1 0 -0.100502 1.317848 0.534129 8 1 0 0.064050 -0.028703 1.774360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097553 0.000000 3 H 1.098087 1.838056 0.000000 4 C 1.485889 2.255163 2.278771 0.000000 5 H 2.196105 2.642736 3.157228 1.098513 0.000000 6 C 2.635455 3.393366 3.096471 1.485887 2.196102 7 H 3.096465 3.977612 3.180597 2.278769 3.157229 8 H 3.393373 3.912165 3.977631 2.255160 2.642726 6 7 8 6 C 0.000000 7 H 1.098087 0.000000 8 H 1.097553 1.838057 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317728 -0.184624 0.042902 2 1 0 -1.956078 0.163787 0.864937 3 1 0 -1.590304 -1.178437 -0.336351 4 6 0 0.000001 0.449528 -0.220358 5 1 0 0.000004 1.547646 -0.249843 6 6 0 1.317727 -0.184628 0.042901 7 1 0 1.590292 -1.178450 -0.336335 8 1 0 1.956087 0.163797 0.864922 --------------------------------------------------------------------- Rotational constants (GHZ): 46.3025246 8.8943695 8.0139707 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 61.6245028072 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.5846 S= 0.8545 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=1317702. SCF Done: E(UHF) = -115.760097466 A.U. after 15 cycles Convg = 0.7423D-08 -V/T = 2.0052 = 0.0000 = 0.0000 = 0.5000 = 1.4211 S= 0.7927 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.4211, after 0.8334 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.014901887 0.013992640 -0.000927980 2 1 -0.005995843 0.017181347 0.011863780 3 1 0.007748661 -0.005828252 0.014699090 4 6 0.011265331 -0.023350500 -0.004914218 5 1 0.010510746 -0.007866633 -0.012622750 6 6 -0.010806186 0.004903559 -0.016670633 7 1 -0.011837674 -0.012752524 0.002705008 8 1 -0.015786921 0.013720363 0.005867704 ------------------------------------------------------------------- Cartesian Forces: Max 0.023350500 RMS 0.011953726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036873472 RMS 0.014249693 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 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.673 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13950557 RMS(Int)= 0.31507487 Iteration 2 RMS(Cart)= 0.11884505 RMS(Int)= 0.22761181 Iteration 3 RMS(Cart)= 0.07856326 RMS(Int)= 0.16082617 Iteration 4 RMS(Cart)= 0.06571443 RMS(Int)= 0.12240180 Iteration 5 RMS(Cart)= 0.03545856 RMS(Int)= 0.11737126 Iteration 6 RMS(Cart)= 0.00614629 RMS(Int)= 0.11733594 Iteration 7 RMS(Cart)= 0.00175724 RMS(Int)= 0.11737626 Iteration 8 RMS(Cart)= 0.00124713 RMS(Int)= 0.11741430 Iteration 9 RMS(Cart)= 0.00075965 RMS(Int)= 0.11744254 Iteration 10 RMS(Cart)= 0.00048555 RMS(Int)= 0.11746217 Iteration 11 RMS(Cart)= 0.00030689 RMS(Int)= 0.11747530 Iteration 12 RMS(Cart)= 0.00019451 RMS(Int)= 0.11748389 Iteration 13 RMS(Cart)= 0.00012320 RMS(Int)= 0.11748944 Iteration 14 RMS(Cart)= 0.00007804 RMS(Int)= 0.11749300 Iteration 15 RMS(Cart)= 0.00004943 RMS(Int)= 0.11749528 Iteration 16 RMS(Cart)= 0.00003131 RMS(Int)= 0.11749673 Iteration 17 RMS(Cart)= 0.00001984 RMS(Int)= 0.11749765 Iteration 18 RMS(Cart)= 0.00001256 RMS(Int)= 0.11749823 Iteration 19 RMS(Cart)= 0.00000796 RMS(Int)= 0.11749860 Iteration 20 RMS(Cart)= 0.00000504 RMS(Int)= 0.11749884 Iteration 21 RMS(Cart)= 0.00000319 RMS(Int)= 0.11749898 Iteration 22 RMS(Cart)= 0.00000202 RMS(Int)= 0.11749908 Iteration 23 RMS(Cart)= 0.00000128 RMS(Int)= 0.11749914 Iteration 24 RMS(Cart)= 0.00000081 RMS(Int)= 0.11749918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07407 -0.01511 0.06942 0.00000 0.06942 2.14350 R2 2.07508 -0.01517 0.07077 0.00000 0.07077 2.14585 R3 2.80792 -0.03687 -0.13634 0.00000 -0.13634 2.67158 R4 2.07589 -0.01379 0.07184 0.00000 0.07184 2.14773 R5 2.80792 -0.03687 -0.13635 0.00000 -0.13635 2.67157 R6 2.07508 -0.01517 0.07077 0.00000 0.07077 2.14585 R7 2.07407 -0.01511 0.06942 0.00000 0.06942 2.14350 A1 1.98406 0.00902 0.04268 0.00000 -0.18649 1.79757 A2 2.10948 -0.00239 0.21236 0.00000 0.03255 2.14203 A3 2.14742 -0.00553 0.26307 0.00000 0.08625 2.23367 A4 2.01683 0.00064 0.09779 0.00000 -0.07600 1.94082 A5 2.18087 0.00102 0.31872 0.00000 0.15609 2.33696 A6 2.01682 0.00064 0.09779 0.00000 -0.07600 1.94082 A7 2.14742 -0.00554 0.26307 0.00000 0.08625 2.23367 A8 2.10948 -0.00239 0.21236 0.00000 0.03254 2.14203 A9 1.98406 0.00902 0.04268 0.00000 -0.18649 1.79757 D1 -0.83715 0.00860 0.28339 0.00000 0.25977 -0.57738 D2 1.89581 0.01525 1.14218 0.00000 1.09214 2.98795 D3 2.63214 0.00284 -0.68992 0.00000 -0.63987 1.99227 D4 -0.91809 0.00950 0.16888 0.00000 0.19250 -0.72558 D5 0.91806 -0.00950 -0.16888 0.00000 -0.19250 0.72556 D6 -1.89584 -0.01525 -1.14219 0.00000 -1.09214 -2.98797 D7 -2.63216 -0.00284 0.68992 0.00000 0.63987 -1.99230 D8 0.83712 -0.00860 -0.28339 0.00000 -0.25977 0.57735 Item Value Threshold Converged? Maximum Force 0.036873 0.000450 NO RMS Force 0.014250 0.000300 NO Maximum Displacement 0.901511 0.001800 NO RMS Displacement 0.398759 0.001200 NO Predicted change in Energy=-5.939567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.644599 -0.280524 -0.170907 2 1 0 -3.607281 -0.878308 -0.120799 3 1 0 -2.827302 0.425174 -1.041569 4 6 0 -1.811200 -0.078059 0.952978 5 1 0 -2.420646 -0.011911 1.910007 6 6 0 -0.520295 0.470470 1.129972 7 1 0 -0.081123 1.396002 0.640114 8 1 0 0.041463 0.411639 2.113629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.134290 0.000000 3 H 1.135536 1.776303 0.000000 4 C 1.413741 2.240380 2.294325 0.000000 5 H 2.110098 2.506575 3.011348 1.136531 0.000000 6 C 2.601720 3.593482 3.168584 1.413736 2.110091 7 H 3.168580 4.264418 3.363341 2.294321 3.011348 8 H 3.593483 4.468777 4.264419 2.240374 2.506559 6 7 8 6 C 0.000000 7 H 1.135536 0.000000 8 H 1.134290 1.776301 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300861 -0.180340 0.086189 2 1 0 -2.234389 0.462083 0.135521 3 1 0 -1.681673 -1.149764 -0.366183 4 6 0 0.000002 0.366830 0.002376 5 1 0 0.000006 1.338471 -0.587214 6 6 0 1.300859 -0.180340 0.086191 7 1 0 1.681667 -1.149774 -0.366162 8 1 0 2.234388 0.462082 0.135498 --------------------------------------------------------------------- Rotational constants (GHZ): 62.3725075 8.8385699 7.9364873 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 62.5329603147 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.3554 S= 0.7671 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=1317702. SCF Done: E(UHF) = -115.755286473 A.U. after 17 cycles Convg = 0.5743D-08 -V/T = 2.0054 = 0.0000 = 0.0000 = 0.5000 = 1.2199 S= 0.7124 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.2199, after 0.7947 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.047825975 0.018594632 -0.036989735 2 1 0.032880291 0.012897214 0.015615437 3 1 0.032073303 -0.021113844 0.019018710 4 6 -0.031437766 0.022059018 0.038601046 5 1 0.022986807 -0.033692853 -0.018087082 6 6 0.037380683 0.048718815 0.015188630 7 1 -0.016267764 -0.038204091 -0.010584401 8 1 -0.029789580 -0.009258891 -0.022762605 ------------------------------------------------------------------- Cartesian Forces: Max 0.048718815 RMS 0.028587276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038464424 RMS 0.021434479 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 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00336 0.00670 0.01021 0.01619 Eigenvalues --- 0.10735 0.15532 0.16000 0.16000 0.16311 Eigenvalues --- 0.21572 0.28519 0.29765 0.35047 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 RFO step: Lambda=-3.72277001D-02 EMin= 2.36824087D-03 Quartic linear search produced a step of -0.52391. Iteration 1 RMS(Cart)= 0.17655436 RMS(Int)= 0.10088630 Iteration 2 RMS(Cart)= 0.06322874 RMS(Int)= 0.02772256 Iteration 3 RMS(Cart)= 0.01581953 RMS(Int)= 0.01767176 Iteration 4 RMS(Cart)= 0.00042349 RMS(Int)= 0.01766693 Iteration 5 RMS(Cart)= 0.00000548 RMS(Int)= 0.01766692 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01766692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14350 -0.03401 -0.03637 -0.07956 -0.11593 2.02757 R2 2.14585 -0.03286 -0.03708 -0.07932 -0.11640 2.02945 R3 2.67158 -0.00971 0.07143 -0.03308 0.03835 2.70993 R4 2.14773 -0.02952 -0.03764 -0.07488 -0.11252 2.03521 R5 2.67157 -0.00971 0.07143 -0.03308 0.03835 2.70993 R6 2.14585 -0.03286 -0.03708 -0.07932 -0.11640 2.02945 R7 2.14350 -0.03401 -0.03637 -0.07956 -0.11593 2.02757 A1 1.79757 0.02535 0.09771 0.12015 0.24723 2.04480 A2 2.14203 -0.01607 -0.01705 -0.06176 -0.04961 2.09242 A3 2.23367 -0.00693 -0.04519 -0.07690 -0.09289 2.14078 A4 1.94082 0.01995 0.03982 0.04737 0.11513 2.05596 A5 2.33696 -0.03846 -0.08178 -0.11203 -0.16587 2.17109 A6 1.94082 0.01995 0.03982 0.04738 0.11513 2.05596 A7 2.23367 -0.00693 -0.04519 -0.07690 -0.09289 2.14078 A8 2.14203 -0.01607 -0.01705 -0.06175 -0.04960 2.09242 A9 1.79757 0.02535 0.09771 0.12015 0.24723 2.04480 D1 -0.57738 0.00897 -0.13609 0.22139 0.08652 -0.49086 D2 2.98795 -0.00390 -0.57218 0.25454 -0.31617 2.67177 D3 1.99227 0.02194 0.33523 0.21228 0.54604 2.53831 D4 -0.72558 0.00907 -0.10085 0.24543 0.14335 -0.58224 D5 0.72556 -0.00907 0.10085 -0.24544 -0.14335 0.58221 D6 -2.98797 0.00390 0.57218 -0.25454 0.31617 -2.67180 D7 -1.99230 -0.02194 -0.33523 -0.21228 -0.54605 -2.53834 D8 0.57735 -0.00897 0.13610 -0.22139 -0.08652 0.49083 Item Value Threshold Converged? Maximum Force 0.038464 0.000450 NO RMS Force 0.021434 0.000300 NO Maximum Displacement 0.512000 0.001800 NO RMS Displacement 0.220902 0.001200 NO Predicted change in Energy=-4.025303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676201 -0.164803 -0.121359 2 1 0 -3.449289 -0.908284 -0.149297 3 1 0 -2.556363 0.450773 -0.993170 4 6 0 -1.945054 0.060573 1.091523 5 1 0 -2.442488 -0.147336 2.023849 6 6 0 -0.604763 0.567502 1.147145 7 1 0 -0.223025 1.275645 0.435697 8 1 0 0.026199 0.320414 1.979036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072944 0.000000 3 H 1.073940 1.832068 0.000000 4 C 1.434035 2.177393 2.207238 0.000000 5 H 2.157973 2.513016 3.077841 1.076986 0.000000 6 C 2.536972 3.456881 2.898847 1.434032 2.157971 7 H 2.898840 3.939612 2.857716 2.207236 3.077843 8 H 3.456886 4.256585 3.939622 2.177391 2.513010 6 7 8 6 C 0.000000 7 H 1.073940 0.000000 8 H 1.072944 1.832067 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268486 -0.204841 0.050790 2 1 0 -2.128290 0.355894 0.363078 3 1 0 -1.428863 -1.225477 -0.242348 4 6 0 0.000001 0.449675 -0.087060 5 1 0 0.000003 1.499227 -0.328596 6 6 0 1.268485 -0.204843 0.050792 7 1 0 1.428853 -1.225486 -0.242324 8 1 0 2.128295 0.355896 0.363055 --------------------------------------------------------------------- Rotational constants (GHZ): 52.5046326 9.6275502 8.3042508 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.5418287943 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1967 S= 0.7028 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=1317702. SCF Done: E(UHF) = -115.799938814 A.U. after 15 cycles Convg = 0.3580D-08 -V/T = 2.0033 = 0.0000 = 0.0000 = 0.5000 = 1.1149 S= 0.6683 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1149, after 0.7725 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.006611863 0.012799705 0.022740764 2 1 -0.005640860 0.005119279 0.003014385 3 1 0.009803296 -0.005996676 -0.003081285 4 6 0.009469489 0.008997512 -0.020656039 5 1 0.007482036 -0.019231524 -0.001115658 6 6 -0.026806562 0.000985782 0.002276746 7 1 0.002074716 -0.008729076 -0.007813854 8 1 -0.002993978 0.006054998 0.004634940 ------------------------------------------------------------------- Cartesian Forces: Max 0.026806562 RMS 0.010975642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026545201 RMS 0.009256325 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -3.98D-02 DEPred=-4.03D-02 R= 9.90D-01 SS= 1.41D+00 RLast= 1.31D+00 DXNew= 8.4853D-01 3.9434D+00 Trust test= 9.90D-01 RLast= 1.31D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00245 0.00282 0.00344 0.02128 Eigenvalues --- 0.11683 0.15998 0.16000 0.16000 0.16344 Eigenvalues --- 0.20904 0.24384 0.28519 0.35137 0.37230 Eigenvalues --- 0.37230 0.37231 0.37309 RFO step: Lambda=-1.85356303D-02 EMin= 2.36824087D-03 Quartic linear search produced a step of 0.42321. Iteration 1 RMS(Cart)= 0.12209937 RMS(Int)= 0.08886082 Iteration 2 RMS(Cart)= 0.08148199 RMS(Int)= 0.00748056 Iteration 3 RMS(Cart)= 0.00522207 RMS(Int)= 0.00672475 Iteration 4 RMS(Cart)= 0.00001595 RMS(Int)= 0.00672474 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00672474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02757 0.00044 -0.01968 0.01964 -0.00004 2.02753 R2 2.02945 0.00016 -0.01931 0.01841 -0.00090 2.02855 R3 2.70993 -0.02654 -0.04147 -0.04933 -0.09080 2.61913 R4 2.03521 -0.00071 -0.01722 0.01368 -0.00354 2.03167 R5 2.70993 -0.02655 -0.04147 -0.04933 -0.09080 2.61913 R6 2.02945 0.00016 -0.01931 0.01841 -0.00090 2.02855 R7 2.02757 0.00044 -0.01968 0.01964 -0.00004 2.02753 A1 2.04480 0.00186 0.02570 -0.00271 0.01191 2.05670 A2 2.09242 0.00022 -0.00722 0.01984 0.00157 2.09400 A3 2.14078 -0.00185 -0.00281 0.00245 -0.01141 2.12937 A4 2.05596 0.00193 0.01656 0.00067 0.00642 2.06238 A5 2.17109 -0.00383 -0.00414 0.00138 -0.01356 2.15753 A6 2.05596 0.00193 0.01656 0.00067 0.00642 2.06238 A7 2.14078 -0.00185 -0.00281 0.00245 -0.01141 2.12937 A8 2.09242 0.00022 -0.00722 0.01984 0.00157 2.09400 A9 2.04480 0.00186 0.02570 -0.00271 0.01191 2.05670 D1 -0.49086 0.00793 0.14655 0.17870 0.32496 -0.16590 D2 2.67177 0.00655 0.32840 0.02271 0.35060 3.02238 D3 2.53831 0.01065 -0.03971 0.39004 0.35084 2.88915 D4 -0.58224 0.00927 0.14214 0.23405 0.37648 -0.20576 D5 0.58221 -0.00927 -0.14214 -0.23404 -0.37648 0.20573 D6 -2.67180 -0.00655 -0.32840 -0.02269 -0.35059 -3.02239 D7 -2.53834 -0.01065 0.03971 -0.39003 -0.35083 -2.88917 D8 0.49083 -0.00793 -0.14656 -0.17868 -0.32494 0.16589 Item Value Threshold Converged? Maximum Force 0.026545 0.000450 NO RMS Force 0.009256 0.000300 NO Maximum Displacement 0.449077 0.001800 NO RMS Displacement 0.196968 0.001200 NO Predicted change in Energy=-2.434708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653832 -0.126715 -0.086047 2 1 0 -3.562777 -0.696778 -0.089523 3 1 0 -2.395292 0.410037 -0.979006 4 6 0 -1.907640 -0.020194 1.077056 5 1 0 -2.338877 -0.384978 1.991846 6 6 0 -0.659008 0.578508 1.135543 7 1 0 -0.269083 1.161691 0.323028 8 1 0 -0.084474 0.532912 2.040526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072924 0.000000 3 H 1.073463 1.838271 0.000000 4 C 1.385986 2.134983 2.156455 0.000000 5 H 2.117436 2.434594 3.075905 1.075115 0.000000 6 C 2.443142 3.399855 2.741237 1.385982 2.117432 7 H 2.741234 3.804278 2.604044 2.156451 3.075903 8 H 3.399857 4.260029 3.804282 2.134979 2.434589 6 7 8 6 C 0.000000 7 H 1.073463 0.000000 8 H 1.072923 1.838271 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221572 -0.202043 0.021579 2 1 0 -2.130014 0.363998 0.095708 3 1 0 -1.302025 -1.266019 -0.095923 4 6 0 0.000002 0.451353 -0.020714 5 1 0 0.000003 1.520457 -0.134242 6 6 0 1.221570 -0.202045 0.021580 7 1 0 1.302019 -1.266022 -0.095903 8 1 0 2.130015 0.363995 0.095693 --------------------------------------------------------------------- Rotational constants (GHZ): 54.2186845 10.4319284 8.7698328 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.1372944524 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0774 S= 0.6521 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=1317702. SCF Done: E(UHF) = -115.819914989 A.U. after 14 cycles Convg = 0.5298D-08 -V/T = 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.9806 S= 0.6093 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9806, after 0.7594 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.008843186 0.001820845 0.002091146 2 1 -0.001641017 0.002410027 -0.001769621 3 1 0.003532268 -0.004175042 -0.001466429 4 6 -0.000330597 0.005198999 -0.002464807 5 1 0.004054887 -0.008909917 -0.001478056 6 6 0.000383655 0.005083211 0.007740326 7 1 0.001987875 -0.004720709 -0.002411873 8 1 0.000856114 0.003292586 -0.000240686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008909917 RMS 0.004033163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005886068 RMS 0.003017935 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= -2.00D-02 DEPred=-2.43D-02 R= 8.20D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0060D+00 Trust test= 8.20D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00245 0.00264 0.00957 0.02025 Eigenvalues --- 0.11520 0.15787 0.15990 0.16000 0.16000 Eigenvalues --- 0.18846 0.22690 0.28519 0.35099 0.37230 Eigenvalues --- 0.37230 0.37231 0.37302 RFO step: Lambda=-5.52880935D-03 EMin= 2.36824087D-03 Quartic linear search produced a step of 0.31449. Iteration 1 RMS(Cart)= 0.09574558 RMS(Int)= 0.04659405 Iteration 2 RMS(Cart)= 0.02981378 RMS(Int)= 0.00207296 Iteration 3 RMS(Cart)= 0.00130642 RMS(Int)= 0.00166912 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00166912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02753 0.00012 -0.00001 -0.00104 -0.00105 2.02648 R2 2.02855 -0.00002 -0.00028 -0.00146 -0.00174 2.02681 R3 2.61913 0.00470 -0.02856 0.09836 0.06981 2.68894 R4 2.03167 0.00014 -0.00111 -0.00034 -0.00145 2.03022 R5 2.61913 0.00470 -0.02856 0.09837 0.06982 2.68894 R6 2.02855 -0.00002 -0.00028 -0.00146 -0.00174 2.02681 R7 2.02753 0.00012 -0.00001 -0.00104 -0.00105 2.02648 A1 2.05670 -0.00132 0.00374 -0.00033 0.00010 2.05680 A2 2.09400 0.00366 0.00050 0.02969 0.02687 2.12087 A3 2.12937 -0.00213 -0.00359 -0.01884 -0.02574 2.10363 A4 2.06238 -0.00153 0.00202 -0.01052 -0.00904 2.05334 A5 2.15753 0.00314 -0.00427 0.02371 0.01891 2.17644 A6 2.06238 -0.00153 0.00202 -0.01052 -0.00904 2.05334 A7 2.12937 -0.00213 -0.00359 -0.01884 -0.02574 2.10363 A8 2.09400 0.00366 0.00050 0.02969 0.02687 2.12087 A9 2.05670 -0.00132 0.00374 -0.00033 0.00010 2.05680 D1 -0.16590 0.00301 0.10220 0.08147 0.18375 0.01785 D2 3.02238 0.00105 0.11026 0.01314 0.12349 -3.13731 D3 2.88915 0.00589 0.11033 0.22747 0.33771 -3.05632 D4 -0.20576 0.00392 0.11840 0.15914 0.27745 0.07170 D5 0.20573 -0.00392 -0.11840 -0.15910 -0.27741 -0.07167 D6 -3.02239 -0.00105 -0.11026 -0.01312 -0.12348 3.13732 D7 -2.88917 -0.00589 -0.11033 -0.22743 -0.33767 3.05635 D8 0.16589 -0.00301 -0.10219 -0.08145 -0.18374 -0.01785 Item Value Threshold Converged? Maximum Force 0.005886 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.293731 0.001800 NO RMS Displacement 0.114608 0.001200 NO Predicted change in Energy=-5.869298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713826 -0.089023 -0.087555 2 1 0 -3.653072 -0.606422 -0.096652 3 1 0 -2.366739 0.335447 -1.009347 4 6 0 -1.907650 -0.031415 1.083547 5 1 0 -2.264339 -0.540414 1.959854 6 6 0 -0.655542 0.638633 1.172892 7 1 0 -0.218682 1.094863 0.306087 8 1 0 -0.091134 0.652814 2.084599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072366 0.000000 3 H 1.072541 1.837058 0.000000 4 C 1.422926 2.184033 2.173834 0.000000 5 H 2.144220 2.482369 3.097382 1.074347 0.000000 6 C 2.520861 3.485267 2.789674 1.422927 2.144222 7 H 2.789674 3.853778 2.630822 2.173835 3.097384 8 H 3.485268 4.362446 3.853778 2.184035 2.482373 6 7 8 6 C 0.000000 7 H 1.072541 0.000000 8 H 1.072366 1.837058 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260430 -0.202348 -0.010021 2 1 0 -2.181223 0.347252 -0.002951 3 1 0 -1.315411 -1.272541 0.034787 4 6 0 -0.000001 0.457850 0.003173 5 1 0 -0.000002 1.531647 0.037549 6 6 0 1.260431 -0.202347 -0.010019 7 1 0 1.315412 -1.272541 0.034766 8 1 0 2.181223 0.347252 -0.002947 --------------------------------------------------------------------- Rotational constants (GHZ): 53.9167265 9.8683508 8.3432570 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.9607278392 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9877 S= 0.6125 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=1317702. SCF Done: E(UHF) = -115.820741229 A.U. after 14 cycles Convg = 0.5081D-08 -V/T = 2.0034 = 0.0000 = 0.0000 = 0.5000 = 1.0134 S= 0.6240 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0134, after 0.7621 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.019696722 -0.000037527 0.021071239 2 1 0.000483699 0.000135713 0.001179297 3 1 -0.000834377 0.002088745 -0.000353485 4 6 0.007389729 0.009408967 -0.017498010 5 1 -0.001376046 0.002021845 0.001080177 6 6 -0.023753951 -0.015397633 -0.005536206 7 1 -0.000417615 0.002235369 -0.000098517 8 1 -0.001188160 -0.000455480 0.000155504 ------------------------------------------------------------------- Cartesian Forces: Max 0.023753951 RMS 0.009429703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029071903 RMS 0.008529097 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 6 7 DE= -8.26D-04 DEPred=-5.87D-03 R= 1.41D-01 Trust test= 1.41D-01 RLast= 7.02D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00244 0.00253 0.01564 0.02048 Eigenvalues --- 0.11722 0.15681 0.15999 0.16000 0.16000 Eigenvalues --- 0.20690 0.28519 0.34636 0.35629 0.37230 Eigenvalues --- 0.37230 0.37283 0.37401 RFO step: Lambda=-2.15842408D-03 EMin= 2.36824087D-03 Quartic linear search produced a step of -0.45125. Iteration 1 RMS(Cart)= 0.03883142 RMS(Int)= 0.00084881 Iteration 2 RMS(Cart)= 0.00088014 RMS(Int)= 0.00042476 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00042476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02648 -0.00050 0.00048 0.00085 0.00133 2.02781 R2 2.02681 0.00086 0.00079 0.00237 0.00316 2.02997 R3 2.68894 -0.02907 -0.03150 -0.05388 -0.08538 2.60356 R4 2.03022 0.00038 0.00065 0.00197 0.00263 2.03285 R5 2.68894 -0.02907 -0.03150 -0.05387 -0.08538 2.60357 R6 2.02681 0.00086 0.00079 0.00237 0.00316 2.02997 R7 2.02648 -0.00050 0.00048 0.00085 0.00133 2.02781 A1 2.05680 0.00063 -0.00004 -0.01041 -0.00961 2.04719 A2 2.12087 -0.00172 -0.01212 0.01739 0.00611 2.12697 A3 2.10363 0.00120 0.01162 -0.00707 0.00539 2.10902 A4 2.05334 0.00223 0.00408 -0.00594 -0.00202 2.05132 A5 2.17644 -0.00444 -0.00853 0.01099 0.00230 2.17873 A6 2.05334 0.00222 0.00408 -0.00594 -0.00202 2.05132 A7 2.10363 0.00120 0.01162 -0.00707 0.00539 2.10902 A8 2.12087 -0.00172 -0.01212 0.01739 0.00611 2.12697 A9 2.05680 0.00063 -0.00004 -0.01041 -0.00961 2.04719 D1 0.01785 -0.00020 -0.08292 0.11167 0.02875 0.04660 D2 -3.13731 0.00054 -0.05573 0.03149 -0.02424 3.12163 D3 -3.05632 -0.00217 -0.15239 0.11360 -0.03879 -3.09512 D4 0.07170 -0.00144 -0.12520 0.03342 -0.09178 -0.02008 D5 -0.07167 0.00144 0.12518 -0.03344 0.09174 0.02006 D6 3.13732 -0.00054 0.05572 -0.03145 0.02427 -3.12160 D7 3.05635 0.00217 0.15237 -0.11362 0.03875 3.09510 D8 -0.01785 0.00020 0.08291 -0.11163 -0.02872 -0.04657 Item Value Threshold Converged? Maximum Force 0.029072 0.000450 NO RMS Force 0.008529 0.000300 NO Maximum Displacement 0.071406 0.001800 NO RMS Displacement 0.039183 0.001200 NO Predicted change in Energy=-2.638088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676039 -0.095745 -0.066809 2 1 0 -3.619036 -0.607678 -0.079414 3 1 0 -2.347365 0.354009 -0.985299 4 6 0 -1.909150 -0.011838 1.074694 5 1 0 -2.267996 -0.518501 1.953179 6 6 0 -0.681917 0.609245 1.154356 7 1 0 -0.253516 1.094240 0.296928 8 1 0 -0.115964 0.630751 2.065790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073069 0.000000 3 H 1.074212 1.833744 0.000000 4 C 1.377747 2.147255 2.137627 0.000000 5 H 2.103704 2.442273 3.066305 1.075738 0.000000 6 C 2.442289 3.410243 2.723415 1.377748 2.103706 7 H 2.723415 3.790104 2.564421 2.137628 3.066306 8 H 3.410243 4.290352 3.790103 2.147256 2.442275 6 7 8 6 C 0.000000 7 H 1.074212 0.000000 8 H 1.073069 1.833743 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221144 -0.195036 0.001386 2 1 0 -2.145176 0.350489 0.008072 3 1 0 -1.282210 -1.267503 0.005486 4 6 0 -0.000001 0.442784 -0.012074 5 1 0 -0.000002 1.517749 0.028706 6 6 0 1.221145 -0.195035 0.001379 7 1 0 1.282211 -1.267502 0.005496 8 1 0 2.145176 0.350490 0.008089 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6987462 10.4458803 8.7970158 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.3401228871 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9990 S= 0.6176 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=1317702. SCF Done: E(UHF) = -115.822660899 A.U. after 12 cycles Convg = 0.7324D-08 -V/T = 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.9640 S= 0.6018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9640, after 0.7582 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005250776 0.001106963 -0.008980225 2 1 0.000748982 0.000116393 0.000396875 3 1 -0.000695528 0.000291045 -0.000312939 4 6 -0.001551562 -0.009988246 0.008301345 5 1 -0.001533094 0.002194959 0.001236587 6 6 0.008561306 0.005987435 -0.000522792 7 1 0.000349762 0.000661327 0.000327586 8 1 -0.000629091 -0.000369876 -0.000446437 ------------------------------------------------------------------- Cartesian Forces: Max 0.009988246 RMS 0.004089817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010171559 RMS 0.003064230 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 7 8 DE= -1.92D-03 DEPred=-2.64D-03 R= 7.28D-01 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.4000D+00 5.8182D-01 Trust test= 7.28D-01 RLast= 1.94D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00257 0.01476 0.01985 Eigenvalues --- 0.11828 0.15981 0.16000 0.16000 0.16089 Eigenvalues --- 0.21262 0.28519 0.35085 0.37218 0.37230 Eigenvalues --- 0.37230 0.37274 0.45287 RFO step: Lambda=-7.49412153D-04 EMin= 2.36824087D-03 Quartic linear search produced a step of -0.23034. Iteration 1 RMS(Cart)= 0.02805879 RMS(Int)= 0.00226173 Iteration 2 RMS(Cart)= 0.00226689 RMS(Int)= 0.00149208 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00149208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02781 -0.00072 -0.00031 -0.00234 -0.00264 2.02517 R2 2.02997 0.00018 -0.00073 0.00055 -0.00018 2.02979 R3 2.60356 0.01017 0.01967 -0.00299 0.01668 2.62024 R4 2.03285 0.00049 -0.00061 0.00104 0.00043 2.03328 R5 2.60357 0.01017 0.01966 -0.00299 0.01667 2.62024 R6 2.02997 0.00018 -0.00073 0.00055 -0.00018 2.02979 R7 2.02781 -0.00072 -0.00031 -0.00234 -0.00264 2.02517 A1 2.04719 -0.00013 0.00221 -0.00015 0.00197 2.04916 A2 2.12697 -0.00102 -0.00141 -0.01153 -0.01304 2.11394 A3 2.10902 0.00115 -0.00124 0.01168 0.01034 2.11937 A4 2.05132 0.00077 0.00047 0.01160 0.00784 2.05916 A5 2.17873 -0.00143 -0.00053 -0.01420 -0.01893 2.15980 A6 2.05132 0.00077 0.00047 0.01159 0.00784 2.05916 A7 2.10902 0.00115 -0.00124 0.01168 0.01035 2.11937 A8 2.12697 -0.00102 -0.00141 -0.01153 -0.01303 2.11394 A9 2.04719 -0.00013 0.00221 -0.00015 0.00197 2.04916 D1 0.04660 -0.00115 -0.00662 -0.14217 -0.14869 -0.10209 D2 3.12163 0.00089 0.00558 0.02276 0.02825 -3.13330 D3 -3.09512 -0.00145 0.00894 -0.11573 -0.10670 3.08137 D4 -0.02008 0.00059 0.02114 0.04921 0.07025 0.05016 D5 0.02006 -0.00059 -0.02113 -0.04915 -0.07018 -0.05012 D6 -3.12160 -0.00089 -0.00559 -0.02289 -0.02839 3.13320 D7 3.09510 0.00145 -0.00893 0.11578 0.10676 -3.08132 D8 -0.04657 0.00115 0.00661 0.14204 0.14856 0.10199 Item Value Threshold Converged? Maximum Force 0.010172 0.000450 NO RMS Force 0.003064 0.000300 NO Maximum Displacement 0.083693 0.001800 NO RMS Displacement 0.027677 0.001200 NO Predicted change in Energy=-6.839398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676216 -0.093768 -0.071040 2 1 0 -3.611026 -0.617642 -0.083951 3 1 0 -2.354948 0.366993 -0.986581 4 6 0 -1.891558 -0.056127 1.071536 5 1 0 -2.291613 -0.486137 1.973064 6 6 0 -0.679311 0.612151 1.151800 7 1 0 -0.256064 1.109008 0.298731 8 1 0 -0.110247 0.620004 2.059866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071671 0.000000 3 H 1.074119 1.833570 0.000000 4 C 1.386573 2.146396 2.151652 0.000000 5 H 2.116656 2.447336 3.080802 1.075967 0.000000 6 C 2.445667 3.410927 2.727734 1.386572 2.116655 7 H 2.727735 3.792563 2.570588 2.151652 3.080801 8 H 3.410927 4.287560 3.792563 2.146397 2.447333 6 7 8 6 C 0.000000 7 H 1.074119 0.000000 8 H 1.071671 1.833571 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222834 -0.199894 -0.006286 2 1 0 -2.143780 0.347985 0.006647 3 1 0 -1.285295 -1.272180 -0.000525 4 6 0 0.000000 0.453298 0.018229 5 1 0 0.000002 1.527333 -0.046226 6 6 0 1.222833 -0.199894 -0.006265 7 1 0 1.285294 -1.272180 -0.000547 8 1 0 2.143780 0.347985 0.006588 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4196645 10.4228154 8.7494780 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.1171790451 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9666 S= 0.6030 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=1317702. SCF Done: E(UHF) = -115.822573241 A.U. after 12 cycles Convg = 0.6349D-08 -V/T = 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.9737 S= 0.6062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9737, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000832019 -0.004045988 -0.001974560 2 1 -0.001133023 0.000671718 -0.000241680 3 1 0.000364264 -0.000108086 0.000366321 4 6 -0.004273109 0.008944883 0.001814463 5 1 0.002189441 -0.003851026 -0.001352390 6 6 0.003793321 -0.002403261 0.000861997 7 1 -0.000368619 -0.000369284 -0.000083537 8 1 0.000259744 0.001161045 0.000609388 ------------------------------------------------------------------- Cartesian Forces: Max 0.008944883 RMS 0.002653793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002524878 RMS 0.001428413 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 7 9 8 DE= 8.77D-05 DEPred=-6.84D-04 R=-1.28D-01 Trust test=-1.28D-01 RLast= 2.83D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00243 0.00563 0.01523 0.02943 Eigenvalues --- 0.11798 0.15946 0.15986 0.16000 0.16000 Eigenvalues --- 0.21143 0.28519 0.33033 0.35262 0.37230 Eigenvalues --- 0.37230 0.37262 0.37350 RFO step: Lambda=-8.50680052D-04 EMin= 2.36824087D-03 Quartic linear search produced a step of -0.53554. Iteration 1 RMS(Cart)= 0.04031998 RMS(Int)= 0.00382202 Iteration 2 RMS(Cart)= 0.00309290 RMS(Int)= 0.00301239 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00301239 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00301239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02517 0.00066 0.00141 -0.00110 0.00031 2.02548 R2 2.02979 -0.00025 0.00009 0.00114 0.00124 2.03103 R3 2.62024 0.00252 -0.00893 0.04567 0.03673 2.65698 R4 2.03328 -0.00041 -0.00023 0.00201 0.00178 2.03506 R5 2.62024 0.00252 -0.00893 0.04566 0.03673 2.65697 R6 2.02979 -0.00025 0.00009 0.00114 0.00124 2.03103 R7 2.02517 0.00066 0.00141 -0.00110 0.00031 2.02548 A1 2.04916 -0.00007 -0.00106 0.00242 -0.00460 2.04456 A2 2.11394 0.00106 0.00698 -0.01080 -0.00970 2.10423 A3 2.11937 -0.00096 -0.00554 0.01485 0.00342 2.12279 A4 2.05916 -0.00102 -0.00420 0.00897 0.00319 2.06235 A5 2.15980 0.00233 0.01014 -0.01125 -0.00269 2.15712 A6 2.05916 -0.00102 -0.00420 0.00896 0.00319 2.06235 A7 2.11937 -0.00096 -0.00554 0.01484 0.00343 2.12280 A8 2.11394 0.00106 0.00698 -0.01081 -0.00969 2.10424 A9 2.04916 -0.00007 -0.00106 0.00241 -0.00458 2.04458 D1 -0.10209 0.00247 0.07963 0.11814 0.19734 0.09525 D2 -3.13330 -0.00070 -0.01513 0.04502 0.02950 -3.10380 D3 3.08137 0.00172 0.05714 -0.06982 -0.01228 3.06909 D4 0.05016 -0.00146 -0.03762 -0.14293 -0.18012 -0.12996 D5 -0.05012 0.00146 0.03758 0.14278 0.17994 0.12982 D6 3.13320 0.00071 0.01520 -0.04483 -0.02924 3.10396 D7 -3.08132 -0.00172 -0.05718 0.06966 0.01210 -3.06922 D8 0.10199 -0.00247 -0.07956 -0.11794 -0.19707 -0.09509 Item Value Threshold Converged? Maximum Force 0.002525 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.078532 0.001800 NO RMS Displacement 0.039172 0.001200 NO Predicted change in Energy=-7.316966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666952 -0.135325 -0.094681 2 1 0 -3.638375 -0.588029 -0.079358 3 1 0 -2.374920 0.368435 -0.998052 4 6 0 -1.904273 -0.039318 1.082592 5 1 0 -2.283384 -0.510469 1.973671 6 6 0 -0.643564 0.580076 1.144443 7 1 0 -0.240696 1.122898 0.308871 8 1 0 -0.118820 0.656215 2.075938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071838 0.000000 3 H 1.074773 1.831704 0.000000 4 C 1.406012 2.158315 2.171832 0.000000 5 H 2.136805 2.461086 3.100321 1.076908 0.000000 6 C 2.478170 3.439629 2.762729 1.406009 2.136802 7 H 2.762734 3.823900 2.613843 2.171837 3.100326 8 H 3.439637 4.310535 3.823901 2.158320 2.461087 6 7 8 6 C 0.000000 7 H 1.074773 0.000000 8 H 1.071838 1.831713 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239086 -0.203821 0.020676 2 1 0 -2.155264 0.349092 -0.040486 3 1 0 -1.306920 -1.274302 -0.047206 4 6 0 0.000000 0.459911 -0.010870 5 1 0 0.000001 1.536813 -0.007446 6 6 0 1.239084 -0.203821 0.020637 7 1 0 1.306923 -1.274308 -0.047120 8 1 0 2.155271 0.349093 -0.040404 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4757784 10.1743579 8.5532116 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.5005973053 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9793 S= 0.6087 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=1317702. SCF Done: E(UHF) = -115.821621876 A.U. after 13 cycles Convg = 0.3675D-08 -V/T = 2.0027 = 0.0000 = 0.0000 = 0.5000 = 0.9958 S= 0.6162 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9958, after 0.7605 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002114389 0.007268753 0.014452363 2 1 0.000247028 -0.002303531 -0.000891544 3 1 0.002448800 -0.002431200 0.000554625 4 6 0.009008029 0.000734078 -0.015129782 5 1 0.000504816 0.000966982 -0.001382762 6 6 -0.015925832 0.000876239 0.003397449 7 1 -0.000125816 -0.003336838 -0.001018226 8 1 0.001728584 -0.001774484 0.000017877 ------------------------------------------------------------------- Cartesian Forces: Max 0.015925832 RMS 0.006063950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014603133 RMS 0.004544068 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.03804495 RMS(Int)= 0.00232032 Iteration 2 RMS(Cart)= 0.00319421 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 7 10 9 8 DE= 8.77D-05 DEPred=-7.32D-04 R=-1.20D-01 Trust test=-1.20D-01 RLast= 2.83D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.53554. Iteration 1 RMS(Cart)= 0.01482061 RMS(Int)= 0.00141438 Iteration 2 RMS(Cart)= 0.00064584 RMS(Int)= 0.00132425 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00132425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02517 0.00066 0.00141 0.00000 0.00173 2.02690 R2 2.02979 -0.00025 0.00009 0.00000 0.00133 2.03112 R3 2.62024 0.00252 -0.00893 0.00000 0.02780 2.64805 R4 2.03328 -0.00041 -0.00023 0.00000 0.00155 2.03483 R5 2.62024 0.00252 -0.00893 0.00000 0.02780 2.64804 R6 2.02979 -0.00025 0.00009 0.00000 0.00133 2.03112 R7 2.02517 0.00066 0.00141 0.00000 0.00173 2.02689 A1 2.04916 -0.00007 -0.00106 0.00000 -0.00689 2.04227 A2 2.11394 0.00106 0.00698 0.00000 -0.00394 2.10999 A3 2.11937 -0.00096 -0.00554 0.00000 -0.00333 2.11603 A4 2.05916 -0.00102 -0.00420 0.00000 -0.00433 2.05482 A5 2.15980 0.00233 0.01014 0.00000 0.00415 2.16395 A6 2.05916 -0.00102 -0.00420 0.00000 -0.00433 2.05482 A7 2.11937 -0.00096 -0.00554 0.00000 -0.00331 2.11606 A8 2.11394 0.00106 0.00698 0.00000 -0.00392 2.11002 A9 2.04916 -0.00007 -0.00106 0.00000 -0.00687 2.04229 D1 -0.10209 0.00247 0.07963 0.00000 0.27677 0.17468 D2 -3.13330 -0.00070 -0.01513 0.00000 0.01438 -3.11892 D3 3.08137 0.00172 0.05714 0.00000 0.04485 3.12622 D4 0.05016 -0.00146 -0.03762 0.00000 -0.21754 -0.16738 D5 -0.05012 0.00146 0.03758 0.00000 0.21732 0.16720 D6 3.13320 0.00071 0.01520 0.00000 -0.01404 3.11915 D7 -3.08132 -0.00172 -0.05718 0.00000 -0.04507 -3.12639 D8 0.10199 -0.00247 -0.07956 0.00000 -0.27643 -0.17444 Item Value Threshold Converged? Maximum Force 0.014603 0.000450 NO RMS Force 0.004544 0.000300 NO Maximum Displacement 0.044370 0.001800 NO RMS Displacement 0.014934 0.001200 NO Predicted change in Energy=-1.221600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666303 -0.136469 -0.091264 2 1 0 -3.641824 -0.582132 -0.077602 3 1 0 -2.369857 0.361815 -0.996293 4 6 0 -1.913865 -0.015838 1.084697 5 1 0 -2.270519 -0.527470 1.962477 6 6 0 -0.646044 0.577856 1.145957 7 1 0 -0.240697 1.114486 0.307525 8 1 0 -0.121876 0.662235 2.077928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072587 0.000000 3 H 1.074823 1.831100 0.000000 4 C 1.401285 2.158117 2.163578 0.000000 5 H 2.127764 2.458737 3.091119 1.076785 0.000000 6 C 2.474353 3.437640 2.758159 1.401284 2.127762 7 H 2.758167 3.820274 2.607638 2.163590 3.091126 8 H 3.437649 4.311008 3.820275 2.158128 2.458739 6 7 8 6 C 0.000000 7 H 1.074823 0.000000 8 H 1.072587 1.831113 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237177 -0.201160 0.024815 2 1 0 -2.155499 0.349265 -0.039670 3 1 0 -1.303816 -1.271705 -0.044014 4 6 0 -0.000001 0.454810 -0.027140 5 1 0 0.000000 1.529941 0.032518 6 6 0 1.237176 -0.201159 0.024762 7 1 0 1.303822 -1.271713 -0.043911 8 1 0 2.155509 0.349269 -0.039548 --------------------------------------------------------------------- Rotational constants (GHZ): 54.0685381 10.1982435 8.5884819 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.6310352262 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9945 S= 0.6156 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=1317702. SCF Done: E(UHF) = -115.821280199 A.U. after 12 cycles Convg = 0.3266D-08 -V/T = 2.0025 = 0.0000 = 0.0000 = 0.5000 = 0.9922 S= 0.6145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9922, after 0.7601 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000374571 0.010143691 0.010467829 2 1 0.001120918 -0.002679453 -0.000549635 3 1 0.001902520 -0.002255350 0.000151558 4 6 0.010482056 -0.009333450 -0.011719806 5 1 -0.001568984 0.003946610 0.000283588 6 6 -0.013197247 0.005589902 0.002606478 7 1 0.000301418 -0.002815331 -0.000823768 8 1 0.001333889 -0.002596619 -0.000416243 ------------------------------------------------------------------- Cartesian Forces: Max 0.013197247 RMS 0.005817124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010325614 RMS 0.003485981 Search for a local minimum. Step number 11 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 7 10 9 11 8 ITU= 0 -1 -1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.82748. Iteration 1 RMS(Cart)= 0.02908552 RMS(Int)= 0.00144357 Iteration 2 RMS(Cart)= 0.00165539 RMS(Int)= 0.00035711 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00035711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02690 0.00009 0.00075 0.00000 0.00075 2.02765 R2 2.03112 -0.00065 -0.00096 0.00000 -0.00096 2.03016 R3 2.64805 -0.01032 -0.03681 0.00000 -0.03681 2.61124 R4 2.03483 -0.00112 -0.00164 0.00000 -0.00164 2.03319 R5 2.64804 -0.01033 -0.03680 0.00000 -0.03680 2.61124 R6 2.03112 -0.00065 -0.00096 0.00000 -0.00096 2.03016 R7 2.02689 0.00009 0.00075 0.00000 0.00075 2.02765 A1 2.04227 0.00072 0.00407 0.00000 0.00478 2.04705 A2 2.10999 0.00081 0.01405 0.00000 0.01476 2.12475 A3 2.11603 -0.00077 -0.00580 0.00000 -0.00509 2.11094 A4 2.05482 0.00013 -0.00290 0.00000 -0.00276 2.05207 A5 2.16395 0.00018 0.01223 0.00000 0.01238 2.17633 A6 2.05482 0.00013 -0.00290 0.00000 -0.00275 2.05207 A7 2.11606 -0.00077 -0.00582 0.00000 -0.00511 2.11094 A8 2.11002 0.00081 0.01403 0.00000 0.01474 2.12475 A9 2.04229 0.00072 0.00405 0.00000 0.00476 2.04705 D1 0.17468 -0.00429 -0.10598 0.00000 -0.10597 0.06871 D2 -3.11892 -0.00074 -0.03528 0.00000 -0.03527 3.12900 D3 3.12622 0.00059 0.05118 0.00000 0.05117 -3.10579 D4 -0.16738 0.00414 0.12188 0.00000 0.12187 -0.04551 D5 0.16720 -0.00414 -0.12175 0.00000 -0.12174 0.04546 D6 3.11915 0.00073 0.03511 0.00000 0.03510 -3.12893 D7 -3.12639 -0.00059 -0.05105 0.00000 -0.05104 3.10575 D8 -0.17444 0.00428 0.10581 0.00000 0.10580 -0.06864 Item Value Threshold Converged? Maximum Force 0.010326 0.000450 NO RMS Force 0.003486 0.000300 NO Maximum Displacement 0.063730 0.001800 NO RMS Displacement 0.029730 0.001200 NO Predicted change in Energy=-1.439957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674432 -0.102745 -0.071050 2 1 0 -3.623369 -0.603494 -0.079257 3 1 0 -2.351403 0.355483 -0.987476 4 6 0 -1.909953 -0.012683 1.076492 5 1 0 -2.268428 -0.520194 1.954860 6 6 0 -0.675698 0.603893 1.152948 7 1 0 -0.251084 1.097993 0.298709 8 1 0 -0.116618 0.636231 2.068198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072986 0.000000 3 H 1.074317 1.833684 0.000000 4 C 1.381808 2.149561 2.142519 0.000000 5 H 2.107941 2.445494 3.070999 1.075919 0.000000 6 C 2.447948 3.415389 2.729672 1.381809 2.107942 7 H 2.729672 3.796081 2.572340 2.142521 3.071000 8 H 3.415389 4.294856 3.796080 2.149562 2.445495 6 7 8 6 C 0.000000 7 H 1.074317 0.000000 8 H 1.072986 1.833685 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223974 -0.196077 0.005414 2 1 0 -2.147428 0.350275 -0.000171 3 1 0 -1.286169 -1.268559 -0.002973 4 6 0 0.000000 0.444923 -0.014645 5 1 0 -0.000001 1.519948 0.029220 6 6 0 1.223974 -0.196076 0.005399 7 1 0 1.286170 -1.268559 -0.002947 8 1 0 2.147428 0.350276 -0.000136 --------------------------------------------------------------------- Rotational constants (GHZ): 55.4191265 10.4013229 8.7588160 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.2137494921 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9857 S= 0.6116 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=1317702. SCF Done: E(UHF) = -115.822727120 A.U. after 12 cycles Convg = 0.7777D-08 -V/T = 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.9683 S= 0.6038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9683, after 0.7585 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004242038 0.002682349 -0.005381053 2 1 0.000877046 -0.000352059 0.000241739 3 1 -0.000239921 -0.000187632 -0.000174298 4 6 0.000615965 -0.009682958 0.004585614 5 1 -0.001541215 0.002523321 0.001060171 6 6 0.004545118 0.005783373 -0.000002425 7 1 0.000309853 0.000008495 0.000163397 8 1 -0.000324808 -0.000774890 -0.000493146 ------------------------------------------------------------------- Cartesian Forces: Max 0.009682958 RMS 0.003132033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006267517 RMS 0.001999283 Search for a local minimum. Step number 12 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 6 7 10 9 11 8 12 ITU= 0 0 -1 -1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00241 0.01651 0.02497 0.03137 Eigenvalues --- 0.11815 0.15972 0.16000 0.16000 0.16536 Eigenvalues --- 0.22391 0.28519 0.35177 0.37230 0.37230 Eigenvalues --- 0.37251 0.37506 0.49755 RFO step: Lambda=-6.35310941D-04 EMin= 2.36824087D-03 Quartic linear search produced a step of -0.00089. Iteration 1 RMS(Cart)= 0.01202713 RMS(Int)= 0.00044002 Iteration 2 RMS(Cart)= 0.00040696 RMS(Int)= 0.00031826 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00031826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02765 -0.00061 0.00000 -0.00126 -0.00126 2.02639 R2 2.03016 0.00000 0.00000 -0.00060 -0.00060 2.02956 R3 2.61124 0.00627 -0.00001 0.01345 0.01344 2.62468 R4 2.03319 0.00019 0.00000 -0.00056 -0.00056 2.03263 R5 2.61124 0.00627 -0.00001 0.01344 0.01344 2.62468 R6 2.03016 0.00000 0.00000 -0.00060 -0.00060 2.02956 R7 2.02765 -0.00061 0.00000 -0.00126 -0.00126 2.02639 A1 2.04705 0.00005 0.00000 0.00281 0.00262 2.04967 A2 2.12475 -0.00077 0.00000 -0.00507 -0.00525 2.11950 A3 2.11094 0.00074 0.00000 0.00325 0.00306 2.11401 A4 2.05207 0.00066 0.00000 0.00542 0.00456 2.05663 A5 2.17633 -0.00118 0.00000 -0.00554 -0.00640 2.16993 A6 2.05207 0.00066 0.00000 0.00542 0.00456 2.05663 A7 2.11094 0.00074 0.00000 0.00325 0.00306 2.11401 A8 2.12475 -0.00077 0.00000 -0.00507 -0.00525 2.11950 A9 2.04705 0.00005 0.00000 0.00280 0.00262 2.04967 D1 0.06871 -0.00172 -0.00002 -0.07019 -0.07021 -0.00150 D2 3.12900 0.00061 -0.00001 0.00926 0.00925 3.13825 D3 -3.10579 -0.00109 0.00001 -0.03350 -0.03349 -3.13929 D4 -0.04551 0.00124 0.00002 0.04595 0.04597 0.00047 D5 0.04546 -0.00124 -0.00002 -0.04583 -0.04586 -0.00039 D6 -3.12893 -0.00061 0.00001 -0.00934 -0.00933 -3.13826 D7 3.10575 0.00109 -0.00001 0.03362 0.03361 3.13936 D8 -0.06864 0.00172 0.00002 0.07011 0.07013 0.00149 Item Value Threshold Converged? Maximum Force 0.006268 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.035047 0.001800 NO RMS Displacement 0.011902 0.001200 NO Predicted change in Energy=-3.232388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679423 -0.098488 -0.073816 2 1 0 -3.621930 -0.609824 -0.083090 3 1 0 -2.355184 0.358292 -0.990163 4 6 0 -1.903008 -0.031229 1.075861 5 1 0 -2.277714 -0.509136 1.963644 6 6 0 -0.673762 0.610551 1.154399 7 1 0 -0.248981 1.102941 0.299657 8 1 0 -0.110982 0.631376 2.066932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072320 0.000000 3 H 1.073997 1.834305 0.000000 4 C 1.388921 2.152355 2.150499 0.000000 5 H 2.116896 2.450750 3.079515 1.075620 0.000000 6 C 2.456405 3.422337 2.736780 1.388919 2.116894 7 H 2.736779 3.802216 2.579579 2.150498 3.079514 8 H 3.422337 4.299992 3.802216 2.152353 2.450748 6 7 8 6 C 0.000000 7 H 1.073997 0.000000 8 H 1.072320 1.834306 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228203 -0.198554 -0.000280 2 1 0 -2.149996 0.349315 0.002497 3 1 0 -1.289791 -1.270784 0.000692 4 6 0 0.000001 0.449996 -0.000604 5 1 0 0.000001 1.525616 0.000601 6 6 0 1.228202 -0.198555 -0.000271 7 1 0 1.289789 -1.270784 0.000635 8 1 0 2.149996 0.349314 0.002500 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8106349 10.3404424 8.6992664 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0113953558 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9703 S= 0.6047 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=1317702. SCF Done: E(UHF) = -115.823039091 A.U. after 12 cycles Convg = 0.3549D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9751 S= 0.6068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9751, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000303382 -0.000023071 0.000142056 2 1 0.000017618 0.000076724 0.000085969 3 1 -0.000016234 0.000048202 0.000046475 4 6 0.000085654 -0.000028917 -0.000124453 5 1 -0.000017087 0.000064051 -0.000009237 6 6 -0.000207584 -0.000199808 -0.000169072 7 1 -0.000054077 0.000032612 0.000021997 8 1 -0.000111670 0.000030207 0.000006265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303382 RMS 0.000109682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000402515 RMS 0.000133704 Search for a local minimum. Step number 13 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 6 7 10 9 11 8 12 13 DE= -3.12D-04 DEPred=-3.23D-04 R= 9.65D-01 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 6.0000D-01 3.9142D-01 Trust test= 9.65D-01 RLast= 1.30D-01 DXMaxT set to 3.91D-01 ITU= 1 0 0 -1 -1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01705 0.02529 0.03203 Eigenvalues --- 0.11809 0.16000 0.16000 0.16000 0.16538 Eigenvalues --- 0.22367 0.28519 0.35159 0.37230 0.37230 Eigenvalues --- 0.37245 0.37584 0.49450 RFO step: Lambda=-2.11054522D-06 EMin= 2.36824164D-03 Quartic linear search produced a step of -0.00965. Iteration 1 RMS(Cart)= 0.00151773 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02639 -0.00005 0.00001 -0.00016 -0.00015 2.02624 R2 2.02956 -0.00002 0.00001 -0.00015 -0.00014 2.02942 R3 2.62468 -0.00040 -0.00013 -0.00065 -0.00078 2.62390 R4 2.03263 -0.00003 0.00001 -0.00017 -0.00016 2.03247 R5 2.62468 -0.00040 -0.00013 -0.00065 -0.00078 2.62390 R6 2.02956 -0.00002 0.00001 -0.00015 -0.00014 2.02942 R7 2.02639 -0.00005 0.00001 -0.00016 -0.00015 2.02624 A1 2.04967 0.00006 -0.00003 0.00032 0.00029 2.04996 A2 2.11950 -0.00008 0.00005 -0.00031 -0.00026 2.11924 A3 2.11401 0.00001 -0.00003 0.00000 -0.00003 2.11398 A4 2.05663 0.00008 -0.00004 0.00036 0.00033 2.05696 A5 2.16993 -0.00016 0.00006 -0.00073 -0.00066 2.16927 A6 2.05663 0.00008 -0.00004 0.00037 0.00033 2.05696 A7 2.11401 0.00001 -0.00003 0.00000 -0.00003 2.11398 A8 2.11950 -0.00008 0.00005 -0.00031 -0.00026 2.11924 A9 2.04967 0.00006 -0.00003 0.00032 0.00029 2.04996 D1 -0.00150 0.00003 0.00068 0.00098 0.00166 0.00015 D2 3.13825 0.00010 -0.00009 0.00395 0.00386 -3.14108 D3 -3.13929 -0.00009 0.00032 -0.00305 -0.00273 3.14117 D4 0.00047 -0.00002 -0.00044 -0.00008 -0.00052 -0.00006 D5 -0.00039 0.00002 0.00044 -0.00069 -0.00025 -0.00065 D6 -3.13826 -0.00010 0.00009 -0.00367 -0.00358 3.14134 D7 3.13936 0.00009 -0.00032 0.00227 0.00195 3.14131 D8 0.00149 -0.00003 -0.00068 -0.00070 -0.00137 0.00011 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.003381 0.001800 NO RMS Displacement 0.001519 0.001200 NO Predicted change in Energy=-1.084824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.678430 -0.099248 -0.073841 2 1 0 -3.622234 -0.608035 -0.082416 3 1 0 -2.354564 0.358857 -0.989570 4 6 0 -1.902342 -0.032654 1.075596 5 1 0 -2.277530 -0.509582 1.963599 6 6 0 -0.673821 0.609654 1.153857 7 1 0 -0.249721 1.102550 0.299162 8 1 0 -0.112342 0.632942 2.067038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072242 0.000000 3 H 1.073923 1.834337 0.000000 4 C 1.388507 2.151762 2.150046 0.000000 5 H 2.116661 2.450327 3.079177 1.075535 0.000000 6 C 2.455248 3.421151 2.735339 1.388507 2.116662 7 H 2.735339 3.800730 2.577650 2.150046 3.079177 8 H 3.421151 4.298782 3.800729 2.151762 2.450327 6 7 8 6 C 0.000000 7 H 1.073923 0.000000 8 H 1.072242 1.834337 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227624 -0.198610 0.000038 2 1 0 -2.149391 0.349156 -0.000287 3 1 0 -1.288825 -1.270788 -0.000222 4 6 0 0.000000 0.450150 0.000109 5 1 0 0.000000 1.525685 -0.000026 6 6 0 1.227624 -0.198610 -0.000071 7 1 0 1.288825 -1.270788 0.000312 8 1 0 2.149391 0.349157 -0.000233 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7976390 10.3498379 8.7055818 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0283213507 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9749 S= 0.6068 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823040089 A.U. after 11 cycles Convg = 0.1636D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000016366 0.000009797 -0.000001806 2 1 -0.000006143 -0.000018087 0.000004741 3 1 0.000010695 0.000001780 -0.000026551 4 6 -0.000012242 0.000024748 0.000005817 5 1 -0.000006555 -0.000016897 0.000020560 6 6 0.000022207 -0.000020647 -0.000001686 7 1 0.000006931 0.000023169 -0.000016662 8 1 0.000001473 -0.000003862 0.000015587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026551 RMS 0.000014676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026754 RMS 0.000015181 Search for a local minimum. Step number 14 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 10 9 11 8 12 13 14 DE= -9.98D-07 DEPred=-1.08D-06 R= 9.20D-01 SS= 1.41D+00 RLast= 6.80D-03 DXNew= 6.5829D-01 2.0386D-02 Trust test= 9.20D-01 RLast= 6.80D-03 DXMaxT set to 3.91D-01 ITU= 1 1 0 0 -1 -1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00237 0.00239 0.01786 0.02502 0.03328 Eigenvalues --- 0.11855 0.16000 0.16000 0.16000 0.16381 Eigenvalues --- 0.22442 0.28519 0.35370 0.37230 0.37230 Eigenvalues --- 0.37242 0.37524 0.50377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.86278230D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92505 0.07495 Iteration 1 RMS(Cart)= 0.00138264 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02624 0.00001 0.00001 0.00002 0.00003 2.02627 R2 2.02942 0.00003 0.00001 0.00006 0.00007 2.02949 R3 2.62390 0.00003 0.00006 -0.00007 -0.00001 2.62389 R4 2.03247 0.00003 0.00001 0.00005 0.00007 2.03253 R5 2.62390 0.00003 0.00006 -0.00007 -0.00001 2.62389 R6 2.02942 0.00003 0.00001 0.00006 0.00007 2.02949 R7 2.02624 0.00001 0.00001 0.00002 0.00003 2.02627 A1 2.04996 0.00000 -0.00002 0.00006 0.00003 2.05000 A2 2.11924 -0.00001 0.00002 -0.00013 -0.00011 2.11913 A3 2.11398 0.00001 0.00000 0.00007 0.00007 2.11405 A4 2.05696 -0.00001 -0.00002 0.00001 -0.00001 2.05695 A5 2.16927 0.00001 0.00005 -0.00003 0.00002 2.16929 A6 2.05696 -0.00001 -0.00002 0.00001 -0.00001 2.05695 A7 2.11398 0.00001 0.00000 0.00007 0.00007 2.11405 A8 2.11924 -0.00001 0.00002 -0.00013 -0.00011 2.11913 A9 2.04996 0.00000 -0.00002 0.00006 0.00003 2.04999 D1 0.00015 0.00000 -0.00012 -0.00171 -0.00183 -0.00167 D2 -3.14108 -0.00002 -0.00029 -0.00171 -0.00200 3.14011 D3 3.14117 0.00001 0.00020 0.00343 0.00363 -3.13838 D4 -0.00006 0.00000 0.00004 0.00342 0.00346 0.00340 D5 -0.00065 0.00002 0.00002 0.00406 0.00408 0.00343 D6 3.14134 0.00001 0.00027 -0.00209 -0.00182 3.13952 D7 3.14131 0.00001 -0.00015 0.00406 0.00391 -3.13796 D8 0.00011 -0.00001 0.00010 -0.00209 -0.00199 -0.00188 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003543 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-9.970542D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.678991 -0.098188 -0.073537 2 1 0 -3.622443 -0.607659 -0.082187 3 1 0 -2.353676 0.357104 -0.990197 4 6 0 -1.902351 -0.032595 1.075576 5 1 0 -2.277560 -0.509521 1.963614 6 6 0 -0.673188 0.608515 1.153483 7 1 0 -0.250618 1.104425 0.299731 8 1 0 -0.112156 0.632402 2.066942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072258 0.000000 3 H 1.073958 1.834398 0.000000 4 C 1.388500 2.151704 2.150111 0.000000 5 H 2.116678 2.450233 3.079258 1.075570 0.000000 6 C 2.455250 3.421120 2.735436 1.388500 2.116678 7 H 2.735435 3.800828 2.577839 2.150110 3.079257 8 H 3.421119 4.298677 3.800829 2.151703 2.450233 6 7 8 6 C 0.000000 7 H 1.073958 0.000000 8 H 1.072258 1.834398 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227625 -0.198615 -0.000583 2 1 0 -2.149339 0.349271 0.000349 3 1 0 -1.288918 -1.270818 0.002453 4 6 0 0.000000 0.450130 0.000059 5 1 0 0.000000 1.525700 -0.000064 6 6 0 1.227625 -0.198615 0.000625 7 1 0 1.288917 -1.270818 -0.002563 8 1 0 2.149338 0.349271 -0.000784 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7963972 10.3498164 8.7055413 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0279371831 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 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=1317702. SCF Done: E(UHF) = -115.823039230 A.U. after 8 cycles Convg = 0.9599D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000080740 -0.000199354 -0.000079613 2 1 -0.000031670 0.000050956 0.000013116 3 1 -0.000049110 0.000090243 0.000029311 4 6 -0.000008633 0.000005728 0.000010518 5 1 0.000002699 -0.000005788 -0.000001082 6 6 -0.000085195 0.000219583 0.000075291 7 1 0.000052890 -0.000099899 -0.000029830 8 1 0.000038279 -0.000061469 -0.000017710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219583 RMS 0.000078638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105097 RMS 0.000047697 Search for a local minimum. Step number 15 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 10 9 11 8 12 13 14 15 DE= 8.59D-07 DEPred=-9.97D-08 R=-8.61D+00 Trust test=-8.61D+00 RLast= 8.47D-03 DXMaxT set to 1.96D-01 ITU= -1 1 1 0 0 -1 -1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00236 0.01251 0.01849 0.02589 0.02951 Eigenvalues --- 0.11459 0.15798 0.16000 0.16000 0.16000 Eigenvalues --- 0.21446 0.28519 0.35466 0.36554 0.37230 Eigenvalues --- 0.37230 0.37257 0.41149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.05100786D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.08948 0.85300 0.05752 Iteration 1 RMS(Cart)= 0.00117817 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02627 0.00000 -0.00002 0.00003 0.00001 2.02628 R2 2.02949 0.00000 -0.00005 0.00006 0.00001 2.02949 R3 2.62389 0.00003 0.00006 0.00000 0.00005 2.62394 R4 2.03253 0.00000 -0.00005 0.00006 0.00001 2.03254 R5 2.62389 0.00003 0.00006 0.00000 0.00005 2.62394 R6 2.02949 0.00000 -0.00005 0.00006 0.00001 2.02949 R7 2.02627 0.00000 -0.00002 0.00003 0.00001 2.02628 A1 2.05000 0.00000 -0.00005 0.00003 -0.00001 2.04998 A2 2.11913 0.00000 0.00012 -0.00010 0.00002 2.11915 A3 2.11405 0.00000 -0.00006 0.00007 0.00000 2.11405 A4 2.05695 -0.00001 -0.00001 -0.00001 -0.00002 2.05692 A5 2.16929 0.00002 0.00002 0.00003 0.00005 2.16934 A6 2.05695 -0.00001 -0.00001 -0.00001 -0.00002 2.05692 A7 2.11405 0.00000 -0.00006 0.00007 0.00000 2.11405 A8 2.11913 0.00000 0.00012 -0.00010 0.00002 2.11915 A9 2.04999 0.00000 -0.00004 0.00003 -0.00001 2.04998 D1 -0.00167 0.00006 0.00157 0.00034 0.00191 0.00023 D2 3.14011 0.00005 0.00160 0.00015 0.00174 -3.14133 D3 -3.13838 -0.00009 -0.00315 0.00003 -0.00312 -3.14151 D4 0.00340 -0.00010 -0.00312 -0.00017 -0.00329 0.00011 D5 0.00343 -0.00010 -0.00370 0.00041 -0.00329 0.00014 D6 3.13952 0.00007 0.00187 0.00038 0.00225 -3.14142 D7 -3.13796 -0.00011 -0.00367 0.00021 -0.00346 -3.14143 D8 -0.00188 0.00006 0.00189 0.00019 0.00208 0.00020 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002752 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-8.818237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.678489 -0.099191 -0.073859 2 1 0 -3.622270 -0.608066 -0.082321 3 1 0 -2.354520 0.358548 -0.989782 4 6 0 -1.902398 -0.032495 1.075595 5 1 0 -2.277570 -0.509495 1.963615 6 6 0 -0.673755 0.609628 1.153846 7 1 0 -0.249763 1.102969 0.299304 8 1 0 -0.112220 0.632585 2.067026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072263 0.000000 3 H 1.073962 1.834399 0.000000 4 C 1.388528 2.151745 2.150142 0.000000 5 H 2.116692 2.450262 3.079281 1.075576 0.000000 6 C 2.455330 3.421203 2.735535 1.388528 2.116692 7 H 2.735535 3.800932 2.577966 2.150142 3.079281 8 H 3.421203 4.298763 3.800932 2.151745 2.450262 6 7 8 6 C 0.000000 7 H 1.073962 0.000000 8 H 1.072263 1.834399 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227665 -0.198610 0.000027 2 1 0 -2.149381 0.349282 -0.000193 3 1 0 -1.288983 -1.270821 0.000128 4 6 0 0.000000 0.450118 0.000008 5 1 0 0.000000 1.525694 -0.000013 6 6 0 1.227665 -0.198611 -0.000018 7 1 0 1.288983 -1.270821 -0.000153 8 1 0 2.149381 0.349282 0.000129 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7974279 10.3491721 8.7051053 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0267908093 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 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=1317702. SCF Done: E(UHF) = -115.823040107 A.U. after 9 cycles Convg = 0.6242D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000009559 0.000006202 -0.000005936 2 1 0.000003964 -0.000004772 -0.000000630 3 1 -0.000000540 -0.000000319 0.000005432 4 6 -0.000001263 0.000000625 0.000001708 5 1 0.000001599 0.000000309 -0.000002788 6 6 0.000010850 0.000000779 -0.000000213 7 1 -0.000001877 -0.000005676 0.000001986 8 1 -0.000003175 0.000002851 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010850 RMS 0.000004211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005760 RMS 0.000003160 Search for a local minimum. Step number 16 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 10 9 11 8 12 13 15 16 DE= -8.77D-07 DEPred=-8.82D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 7.71D-03 DXMaxT set to 1.96D-01 ITU= 0 -1 1 1 0 0 -1 -1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00237 0.01102 0.02475 0.02966 0.03337 Eigenvalues --- 0.11639 0.16000 0.16000 0.16000 0.16387 Eigenvalues --- 0.22415 0.28519 0.35610 0.37230 0.37230 Eigenvalues --- 0.37246 0.37612 0.49618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.09411687D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.32673 0.05542 0.57151 0.04634 Iteration 1 RMS(Cart)= 0.00031402 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02628 0.00000 -0.00002 0.00002 0.00000 2.02628 R2 2.02949 0.00000 -0.00004 0.00003 -0.00001 2.02949 R3 2.62394 0.00000 0.00001 -0.00001 0.00000 2.62394 R4 2.03254 0.00000 -0.00004 0.00004 0.00000 2.03254 R5 2.62394 0.00000 0.00001 -0.00001 0.00000 2.62394 R6 2.02949 0.00000 -0.00004 0.00003 -0.00001 2.02949 R7 2.02628 0.00000 -0.00002 0.00002 0.00000 2.02628 A1 2.04998 0.00000 -0.00002 0.00002 0.00000 2.04998 A2 2.11915 0.00000 0.00007 -0.00006 0.00000 2.11916 A3 2.11405 0.00000 -0.00004 0.00004 0.00000 2.11405 A4 2.05692 0.00000 0.00001 -0.00001 0.00000 2.05692 A5 2.16934 0.00000 -0.00001 0.00002 0.00001 2.16934 A6 2.05692 0.00000 0.00001 -0.00001 0.00000 2.05692 A7 2.11405 0.00000 -0.00004 0.00004 0.00000 2.11405 A8 2.11915 0.00000 0.00007 -0.00006 0.00000 2.11916 A9 2.04998 0.00000 -0.00002 0.00002 0.00000 2.04998 D1 0.00023 0.00000 -0.00023 -0.00040 -0.00063 -0.00039 D2 -3.14133 -0.00001 -0.00012 -0.00055 -0.00067 3.14119 D3 -3.14151 0.00000 -0.00001 -0.00038 -0.00039 3.14129 D4 0.00011 0.00000 0.00010 -0.00053 -0.00043 -0.00032 D5 0.00014 0.00000 -0.00029 0.00000 -0.00029 -0.00015 D6 -3.14142 0.00000 -0.00022 -0.00026 -0.00048 3.14129 D7 -3.14143 0.00000 -0.00018 -0.00016 -0.00034 3.14142 D8 0.00020 0.00000 -0.00011 -0.00041 -0.00052 -0.00032 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-1.078416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 -DE/DX = 0.0 ! ! R2 R(1,3) 1.074 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0756 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.074 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0723 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4553 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4185 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1262 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8531 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.2938 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8531 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.1262 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.4185 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4553 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0134 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.015 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.005 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0066 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.008 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0101 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0096 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.678489 -0.099191 -0.073859 2 1 0 -3.622270 -0.608066 -0.082321 3 1 0 -2.354520 0.358548 -0.989782 4 6 0 -1.902398 -0.032495 1.075595 5 1 0 -2.277570 -0.509495 1.963615 6 6 0 -0.673755 0.609628 1.153846 7 1 0 -0.249763 1.102969 0.299304 8 1 0 -0.112220 0.632585 2.067026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072263 0.000000 3 H 1.073962 1.834399 0.000000 4 C 1.388528 2.151745 2.150142 0.000000 5 H 2.116692 2.450262 3.079281 1.075576 0.000000 6 C 2.455330 3.421203 2.735535 1.388528 2.116692 7 H 2.735535 3.800932 2.577966 2.150142 3.079281 8 H 3.421203 4.298763 3.800932 2.151745 2.450262 6 7 8 6 C 0.000000 7 H 1.073962 0.000000 8 H 1.072263 1.834399 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227665 -0.198610 0.000027 2 1 0 -2.149381 0.349282 -0.000193 3 1 0 -1.288983 -1.270821 0.000128 4 6 0 0.000000 0.450118 0.000008 5 1 0 0.000000 1.525694 -0.000013 6 6 0 1.227665 -0.198610 -0.000018 7 1 0 1.288983 -1.270821 -0.000153 8 1 0 2.149381 0.349282 0.000129 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7974279 10.3491721 8.7051053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17296 -11.17269 -11.16514 -1.07194 -0.94487 Alpha occ. eigenvalues -- -0.75874 -0.65683 -0.60321 -0.54000 -0.50762 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28173 0.30866 0.32955 0.37781 Alpha virt. eigenvalues -- 0.39117 0.53008 0.58432 0.87937 0.90294 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02666 1.08345 1.12329 Alpha virt. eigenvalues -- 1.12846 1.30906 1.34489 1.38284 1.41031 Alpha virt. eigenvalues -- 1.56117 1.60755 1.73848 1.82612 2.07170 Beta occ. eigenvalues -- -11.18025 -11.15335 -11.15309 -1.05744 -0.86916 Beta occ. eigenvalues -- -0.74873 -0.64758 -0.59270 -0.52853 -0.50413 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13006 0.27091 0.28822 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39227 0.53164 0.59059 0.88562 Beta virt. eigenvalues -- 0.90773 1.00469 1.03561 1.09280 1.10780 Beta virt. eigenvalues -- 1.11226 1.13331 1.31476 1.35479 1.38389 Beta virt. eigenvalues -- 1.41728 1.56676 1.61110 1.74686 1.86435 Beta virt. eigenvalues -- 2.06955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343581 0.389377 0.392801 0.386976 -0.036107 -0.089425 2 H 0.389377 0.463686 -0.020254 -0.045916 -0.001180 0.002233 3 H 0.392801 -0.020254 0.465838 -0.051646 0.001809 0.001490 4 C 0.386976 -0.045916 -0.051646 5.309734 0.398686 0.386976 5 H -0.036107 -0.001180 0.001809 0.398686 0.444017 -0.036107 6 C -0.089425 0.002233 0.001490 0.386976 -0.036107 5.343581 7 H 0.001490 0.000019 0.001594 -0.051646 0.001809 0.392801 8 H 0.002233 -0.000043 0.000019 -0.045916 -0.001180 0.389377 7 8 1 C 0.001490 0.002233 2 H 0.000019 -0.000043 3 H 0.001594 0.000019 4 C -0.051646 -0.045916 5 H 0.001809 -0.001180 6 C 0.392801 0.389377 7 H 0.465838 -0.020254 8 H -0.020254 0.463686 Mulliken atomic charges: 1 1 C -0.390927 2 H 0.212077 3 H 0.208348 4 C -0.287249 5 H 0.228253 6 C -0.390927 7 H 0.208348 8 H 0.212077 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029498 4 C -0.058997 6 C 0.029498 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159768 -0.018092 -0.018445 -0.008403 -0.004157 -0.030217 2 H -0.018092 -0.074774 0.002513 0.002571 0.000210 -0.000020 3 H -0.018445 0.002513 -0.072380 0.002703 -0.000001 0.000024 4 C -0.008403 0.002571 0.002703 -0.881503 0.015425 -0.008403 5 H -0.004157 0.000210 -0.000001 0.015425 0.050414 -0.004157 6 C -0.030217 -0.000020 0.000024 -0.008403 -0.004157 1.159768 7 H 0.000024 -0.000010 -0.000069 0.002703 -0.000001 -0.018445 8 H -0.000020 0.000005 -0.000010 0.002571 0.000210 -0.018092 7 8 1 C 0.000024 -0.000020 2 H -0.000010 0.000005 3 H -0.000069 -0.000010 4 C 0.002703 0.002571 5 H -0.000001 0.000210 6 C -0.018445 -0.018092 7 H -0.072380 0.002513 8 H 0.002513 -0.074774 Mulliken atomic spin densities: 1 1 C 1.080458 2 H -0.087597 3 H -0.085664 4 C -0.872336 5 H 0.057942 6 C 1.080458 7 H -0.085664 8 H -0.087597 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= -0.0001 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7681 YY= -17.6635 ZZ= -22.3676 XY= 0.0000 XZ= 0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4983 YY= 1.6029 ZZ= -3.1012 XY= 0.0000 XZ= 0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4366 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.9623 XXZ= -0.0004 XZZ= 0.0000 YZZ= 0.0199 YYZ= -0.0001 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9550 YYYY= -45.4750 ZZZZ= -23.3132 XXXY= 0.0000 XXXZ= 0.0034 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -34.6765 XXZZ= -35.6052 YYZZ= -13.2325 XXYZ= -0.0001 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 6.502679080933D+01 E-N=-5.939324353504D+02 KE= 1.727144260158D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61264 74.08135 69.25212 2 H(1) -0.02193 -98.03680 -34.98197 -32.70156 3 H(1) -0.02146 -95.93810 -34.23310 -32.00150 4 C(13) -0.16277 -182.97908 -65.29149 -61.03525 5 H(1) 0.01482 66.25578 23.64171 22.10055 6 C(13) 0.18468 207.61264 74.08135 69.25212 7 H(1) -0.02146 -95.93810 -34.23310 -32.00151 8 H(1) -0.02193 -98.03680 -34.98197 -32.70156 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367584 -0.365507 0.733091 2 Atom 0.032176 -0.022628 -0.009547 3 Atom -0.055476 0.067067 -0.011591 4 Atom 0.260056 0.218565 -0.478620 5 Atom 0.042088 -0.037912 -0.004176 6 Atom -0.367584 -0.365507 0.733091 7 Atom -0.055476 0.067067 -0.011591 8 Atom 0.032176 -0.022628 -0.009547 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014907 -0.000101 0.000156 2 Atom -0.063090 0.000018 -0.000007 3 Atom 0.003676 -0.000005 -0.000005 4 Atom 0.000000 -0.000009 -0.000008 5 Atom 0.000000 -0.000002 0.000001 6 Atom 0.014907 -0.000049 -0.000156 7 Atom -0.003676 -0.000003 0.000008 8 Atom 0.063090 0.000013 0.000003 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.192 -18.267 -17.076 0.7313 0.6821 0.0000 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 -0.6821 0.7313 -0.0002 Bcc 0.7331 98.374 35.102 32.814 -0.0001 0.0001 1.0000 Baa -0.0640 -34.153 -12.187 -11.392 0.5485 0.8362 -0.0001 2 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 -0.0002 0.0002 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 -0.5485 0.0002 Baa -0.0556 -29.658 -10.583 -9.893 0.9996 -0.0300 0.0001 3 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 -0.0001 0.0001 1.0000 Bcc 0.0672 35.843 12.790 11.956 0.0300 0.9996 -0.0001 Baa -0.4786 -64.226 -22.918 -21.424 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2186 29.329 10.465 9.783 0.0000 1.0000 0.0000 Bcc 0.2601 34.897 12.452 11.640 1.0000 0.0000 0.0000 Baa -0.0379 -20.228 -7.218 -6.747 0.0000 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.456 8.013 7.491 1.0000 0.0000 0.0000 Baa -0.3815 -51.192 -18.267 -17.076 0.7313 -0.6821 -0.0001 6 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.6821 0.7313 0.0001 Bcc 0.7331 98.374 35.102 32.814 0.0000 -0.0001 1.0000 Baa -0.0556 -29.658 -10.583 -9.893 0.9996 0.0300 0.0001 7 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 -0.0001 -0.0001 1.0000 Bcc 0.0672 35.843 12.790 11.956 -0.0300 0.9996 0.0001 Baa -0.0640 -34.153 -12.187 -11.392 -0.5485 0.8362 0.0001 8 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 -0.0001 -0.0002 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 0.5485 0.0001 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP79|FOpt|UHF|3-21G|C3H5(2)|RR1210|25-Oct-2012|0||# opt hf/3-21g geom=connectivity||CH2CHCH2 optimisation||0,2|C,-2.678489077 1,-0.0991906622,-0.0738592936|H,-3.6222696056,-0.6080663815,-0.0823205 739|H,-2.3545195338,0.3585482549,-0.9897818648|C,-1.902398031,-0.03249 52096,1.0755945679|H,-2.2775702949,-0.5094950625,1.963614998|C,-0.6737 549763,0.6096284402,1.1538458272|H,-0.249762685,1.102968773,0.29930432 4|H,-0.1122195629,0.6325851455,2.0670264014||Version=EM64W-G09RevC.01| State=2-A|HF=-115.8230401|S2=0.97464|S2-1=0.|S2A=0.758972|RMSD=6.242e- 009|RMSF=4.211e-006|Dipole=-0.0040199,-0.0050564,0.0094835|Quadrupole= 0.3998094,-1.3329673,0.9331578,1.3468194,0.3889185,-0.7871771|PG=C01 [ X(C3H5)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 11:28:48 2012.