Entering Link 1 = C:\G09W\l1.exe PID= 51248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\Optimis ation HF 3-21G\Optimisation.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- CH2CHCH2 Optimisation --------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -1.48333 0.6 0. H -1.12668 -0.40881 0. H -2.55333 0.60001 0. C -0.96999 1.32596 1.2574 H 0.10001 1.32577 1.2575 C -1.48356 0.60016 2.51481 H -1.1271 -0.40872 2.51489 H -2.55356 0.60038 2.51473 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) 109.4712 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) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 59.9889 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 59.9979 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.0021 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -60.0021 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.9979 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483333 0.600000 0.000000 2 1 0 -1.126679 -0.408810 0.000000 3 1 0 -2.553333 0.600013 0.000000 4 6 0 -0.969991 1.325956 1.257405 5 1 0 0.100009 1.325774 1.257502 6 6 0 -1.483563 0.600162 2.514810 7 1 0 -1.127098 -0.408715 2.514888 8 1 0 -2.553563 0.600376 2.514731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468776 3.024610 1.070000 0.000000 6 C 2.514810 2.733067 2.732888 1.540000 2.148263 7 H 2.732961 2.514888 3.062082 2.148263 2.468859 8 H 2.732995 3.062405 2.514731 2.148263 3.024610 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 1.257404 -0.193350 0.013082 2 1 0 1.257520 -0.560543 1.018103 3 1 0 1.257285 -1.018495 -0.668119 4 6 0 0.000000 0.664735 -0.219785 5 1 0 0.000022 1.489773 0.461546 6 6 0 -1.257406 -0.193331 0.013137 7 1 0 -1.257368 -0.560713 1.018089 8 1 0 -1.257446 -1.018349 -0.668219 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0344712 10.5338441 9.1041139 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 62.8183929400 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) = -115.696867438 A.U. after 18 cycles Convg = 0.4932D-08 -V/T = 2.0019 = 0.0000 = 0.0000 = 0.5000 = 1.7186 S= 0.9031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.7186, after 0.8990 ********************************************************************** 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 -11.17391 -1.05559 -0.94178 Alpha occ. eigenvalues -- -0.76141 -0.61374 -0.56542 -0.54315 -0.53108 Alpha occ. eigenvalues -- -0.44981 -0.37202 Alpha virt. eigenvalues -- 0.14367 0.27628 0.32783 0.33922 0.36178 Alpha virt. eigenvalues -- 0.37249 0.42974 0.47145 0.91098 0.93666 Alpha virt. eigenvalues -- 0.95645 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 2.14845 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 0.97932 0.98601 1.02141 1.06270 Beta virt. eigenvalues -- 1.07389 1.14518 1.18044 1.25777 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 5.549633 0.363458 0.363968 0.258102 -0.054217 -0.115953 2 H 0.363458 0.525484 -0.037971 -0.057488 -0.001062 0.001606 3 H 0.363968 -0.037971 0.528920 -0.058100 0.003536 0.000470 4 C 0.258102 -0.057488 -0.058100 5.628446 0.367915 0.258092 5 H -0.054217 -0.001062 0.003536 0.367915 0.521836 -0.054219 6 C -0.115953 0.001606 0.000470 0.258092 -0.054219 5.549644 7 H 0.001604 0.001696 -0.000253 -0.057490 -0.001061 0.363459 8 H 0.000472 -0.000253 0.003076 -0.058100 0.003535 0.363965 7 8 1 C 0.001604 0.000472 2 H 0.001696 -0.000253 3 H -0.000253 0.003076 4 C -0.057490 -0.058100 5 H -0.001061 0.003535 6 C 0.363459 0.363965 7 H 0.525488 -0.037971 8 H -0.037971 0.528916 Mulliken atomic charges: 1 1 C -0.367066 2 H 0.204530 3 H 0.196355 4 C -0.281377 5 H 0.213738 6 C -0.367066 7 H 0.204528 8 H 0.196359 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033819 4 C -0.067640 6 C 0.033821 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.551847 -0.033917 -0.034051 0.010048 -0.019623 -0.074592 2 H -0.033917 -0.139865 0.014859 0.029253 0.002533 0.001035 3 H -0.034051 0.014859 -0.093319 0.014691 0.000030 -0.000531 4 C 0.010048 0.029253 0.014691 -1.592546 0.040251 0.010046 5 H -0.019623 0.002533 0.000030 0.040251 0.090198 -0.019623 6 C -0.074592 0.001035 -0.000531 0.010046 -0.019623 1.551869 7 H 0.001035 -0.002619 0.000487 0.029253 0.002532 -0.033918 8 H -0.000531 0.000487 -0.000158 0.014694 0.000030 -0.034053 7 8 1 C 0.001035 -0.000531 2 H -0.002619 0.000487 3 H 0.000487 -0.000158 4 C 0.029253 0.014694 5 H 0.002532 0.000030 6 C -0.033918 -0.034053 7 H -0.139871 0.014861 8 H 0.014861 -0.093327 Mulliken atomic spin densities: 1 1 C 1.400215 2 H -0.128235 3 H -0.097993 4 C -1.444310 5 H 0.096327 6 C 1.400233 7 H -0.128239 8 H -0.097999 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= 0.7785 Tot= 1.1621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3053 YY= -19.7042 ZZ= -19.6977 XY= 0.0001 XZ= 0.0004 YZ= 0.6956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4029 YY= 1.1982 ZZ= 1.2047 XY= 0.0001 XZ= 0.0004 YZ= 0.6956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5919 ZZZ= 2.3076 XYY= 0.0000 XXY= -1.5443 XXZ= 0.8397 XZZ= 0.0000 YZZ= -1.6831 YYZ= 0.8783 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.1912 YYYY= -58.1613 ZZZZ= -34.6608 XXXY= 0.0004 XXXZ= 0.0015 YYYX= 0.0001 YYYZ= 2.9741 ZZZX= 0.0010 ZZZY= 0.6421 XXYY= -35.7712 XXZZ= -31.9117 YYZZ= -14.8655 XXYZ= 0.1887 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 6.281839293997D+01 E-N=-5.869158693578D+02 KE= 1.724809408222D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.43453 488.49114 174.30578 162.94310 2 H(1) -0.03240 -144.83033 -51.67906 -48.31020 3 H(1) -0.02228 -99.60036 -35.53988 -33.22310 4 C(13) -0.42664 -479.63000 -171.14391 -159.98735 5 H(1) 0.02247 100.42256 35.83327 33.49736 6 C(13) 0.43453 488.49977 174.30886 162.94598 7 H(1) -0.03240 -144.83327 -51.68011 -48.31118 8 H(1) -0.02229 -99.61389 -35.54471 -33.22762 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.447959 -0.034626 -0.413333 2 Atom -0.031793 -0.045095 0.076888 3 Atom -0.029236 0.023890 0.005346 4 Atom 0.437408 0.251657 -0.689065 5 Atom 0.082457 -0.030316 -0.052141 6 Atom 0.447953 -0.034521 -0.413432 7 Atom -0.031794 -0.045075 0.076868 8 Atom -0.029238 0.023865 0.005374 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.550458 -0.161852 -0.100485 2 Atom 0.028851 -0.001288 -0.048357 3 Atom 0.030180 -0.013073 0.078953 4 Atom 0.000008 -0.000032 0.380713 5 Atom -0.000001 -0.000004 -0.053970 6 Atom -0.550538 0.161616 -0.100331 7 Atom -0.028859 0.001299 -0.048377 8 Atom -0.030169 0.013078 0.078962 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4427 -59.412 -21.200 -19.818 0.1748 0.0067 0.9846 1 C(13) Bbb -0.3940 -52.866 -18.864 -17.634 -0.5330 0.8414 0.0889 Bcc 0.8367 112.278 40.064 37.452 0.8278 0.5404 -0.1506 Baa -0.0778 -41.513 -14.813 -13.847 -0.5089 0.8228 0.2530 2 H(1) Bbb -0.0169 -9.000 -3.211 -3.002 0.8564 0.4540 0.2459 Bcc 0.0947 50.513 18.024 16.849 -0.0875 -0.3418 0.9357 Baa -0.0821 -43.788 -15.625 -14.606 0.4990 -0.6047 0.6208 3 H(1) Bbb -0.0137 -7.285 -2.599 -2.430 0.8589 0.2498 -0.4471 Bcc 0.0957 51.073 18.224 17.036 0.1153 0.7563 0.6440 Baa -0.8238 -110.551 -39.447 -36.876 0.0000 -0.3337 0.9427 4 C(13) Bbb 0.3864 51.855 18.503 17.297 0.0001 0.9427 0.3337 Bcc 0.4374 58.696 20.944 19.579 1.0000 -0.0001 0.0000 Baa -0.0963 -51.376 -18.332 -17.137 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 43.995 15.699 14.675 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 0.0892 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 7 H(1) Bbb -0.0169 -9.000 -3.211 -3.002 0.8563 -0.4540 -0.2462 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 8 H(1) Bbb -0.0137 -7.285 -2.600 -2.430 0.8589 -0.2500 0.4469 Bcc 0.0957 51.075 18.225 17.037 -0.1151 0.7562 0.6442 --------------------------------------------------------------------------------- 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 -0.015609690 0.017268822 0.045356778 2 1 0.014963151 -0.004613112 -0.018005858 3 1 -0.009517657 0.004779533 -0.015423498 4 6 0.010666774 -0.049813089 -0.000000797 5 1 0.009664699 0.014944679 -0.000000761 6 6 -0.015608627 0.017267362 -0.045354974 7 1 0.014959800 -0.004615580 0.018006581 8 1 -0.009518450 0.004781386 0.015422529 ------------------------------------------------------------------- Cartesian Forces: Max 0.049813089 RMS 0.020362553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034633369 RMS 0.016831279 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=-5.09332617D-02 EMin= 2.36824124D-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)= 0.17548264 RMS(Int)= 0.02749483 Iteration 2 RMS(Cart)= 0.02440873 RMS(Int)= 0.00913625 Iteration 3 RMS(Cart)= 0.00092593 RMS(Int)= 0.00911022 Iteration 4 RMS(Cart)= 0.00001469 RMS(Int)= 0.00911021 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00911021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00934 0.00000 0.01735 0.01735 2.03936 R2 2.02201 0.00952 0.00000 0.01769 0.01769 2.03970 R3 2.91018 -0.01457 0.00000 -0.03410 -0.03410 2.87608 R4 2.02201 0.00966 0.00000 0.01796 0.01796 2.03997 R5 2.91018 -0.01456 0.00000 -0.03408 -0.03408 2.87609 R6 2.02201 0.00934 0.00000 0.01736 0.01736 2.03936 R7 2.02201 0.00952 0.00000 0.01769 0.01769 2.03970 A1 1.91063 0.00194 0.00000 0.06963 0.05209 1.96273 A2 1.91063 0.01979 0.00000 0.10501 0.09267 2.00330 A3 1.91063 0.02315 0.00000 0.11752 0.10525 2.01589 A4 1.91063 0.00122 0.00000 0.07054 0.05729 1.96793 A5 1.91063 0.03463 0.00000 0.12138 0.11088 2.02151 A6 1.91063 0.00122 0.00000 0.07054 0.05730 1.96794 A7 1.91063 0.01979 0.00000 0.10501 0.09267 2.00330 A8 1.91063 0.02315 0.00000 0.11752 0.10525 2.01589 A9 1.91063 0.00194 0.00000 0.06962 0.05209 1.96272 D1 1.04700 -0.00644 0.00000 -0.06535 -0.06838 0.97862 D2 -1.04739 -0.02989 0.00000 -0.26927 -0.27755 -1.32494 D3 3.14140 0.02223 0.00000 0.15619 0.16447 -2.97731 D4 1.04700 -0.00122 0.00000 -0.04773 -0.04470 1.00231 D5 1.04716 0.02989 0.00000 0.26926 0.27754 1.32470 D6 -1.04723 0.00122 0.00000 0.04772 0.04469 -1.00254 D7 -1.04723 0.00644 0.00000 0.06534 0.06837 -0.97886 D8 3.14156 -0.02223 0.00000 -0.15619 -0.16447 2.97709 Item Value Threshold Converged? Maximum Force 0.034633 0.000450 NO RMS Force 0.016831 0.000300 NO Maximum Displacement 0.545212 0.001800 NO RMS Displacement 0.188189 0.001200 NO Predicted change in Energy=-3.291775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504640 0.598738 -0.032050 2 1 0 -1.081312 -0.360254 -0.288498 3 1 0 -2.577627 0.619858 -0.147263 4 6 0 -0.971970 1.206931 1.257411 5 1 0 0.102558 1.310462 1.257503 6 6 0 -1.504891 0.598915 2.546862 7 1 0 -1.081783 -0.360149 2.803402 8 1 0 -2.577886 0.620254 2.661968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079184 0.000000 3 H 1.079362 1.794304 0.000000 4 C 1.521955 2.204055 2.212668 0.000000 5 H 2.180042 2.565728 3.103819 1.079504 0.000000 6 C 2.578912 3.023027 2.899916 1.521963 2.180055 7 H 3.022923 3.091900 3.450274 2.204062 2.565816 8 H 2.900009 3.450562 2.809231 2.212676 3.103818 6 7 8 6 C 0.000000 7 H 1.079184 0.000000 8 H 1.079362 1.794301 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 1.289452 -0.186027 0.016935 2 1 0 1.546021 -0.301247 1.058825 3 1 0 1.404538 -1.103470 -0.539909 4 6 0 0.000006 0.580034 -0.241575 5 1 0 0.000031 1.561368 0.208216 6 6 0 -1.289461 -0.185995 0.016976 7 1 0 -1.545878 -0.301410 1.058882 8 1 0 -1.404692 -1.103321 -0.540031 --------------------------------------------------------------------- Rotational constants (GHZ): 37.4756497 9.6904135 8.6050204 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 62.0933936615 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= 0.8953 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) = -115.728020386 A.U. after 15 cycles Convg = 0.3237D-08 -V/T = 2.0033 = 0.0000 = 0.0000 = 0.5000 = 1.6317 S= 0.8718 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.6317, after 0.8774 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 -0.012582187 0.010241320 0.035624844 2 1 0.010782038 0.007320791 -0.010906317 3 1 0.000425735 0.003288736 -0.003271025 4 6 0.002658523 -0.045512433 -0.000003112 5 1 0.000090456 0.003813738 0.000000033 6 6 -0.012582068 0.010241331 -0.035620080 7 1 0.010781663 0.007317838 0.010904666 8 1 0.000425839 0.003288680 0.003270991 ------------------------------------------------------------------- Cartesian Forces: Max 0.045512433 RMS 0.015516395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026022426 RMS 0.011858298 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)= 0.20128427 RMS(Int)= 0.11491493 Iteration 2 RMS(Cart)= 0.10153932 RMS(Int)= 0.04911437 Iteration 3 RMS(Cart)= 0.01588507 RMS(Int)= 0.04671971 Iteration 4 RMS(Cart)= 0.00056022 RMS(Int)= 0.04671825 Iteration 5 RMS(Cart)= 0.00002889 RMS(Int)= 0.04671825 Iteration 6 RMS(Cart)= 0.00000185 RMS(Int)= 0.04671825 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.04671825 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 2.87608 -0.02602 -0.06820 0.00000 -0.06820 2.80788 R4 2.03997 0.00046 0.03592 0.00000 0.03592 2.07589 R5 2.87609 -0.02602 -0.06817 0.00000 -0.06817 2.80793 R6 2.03936 0.00032 0.03471 0.00000 0.03471 2.07407 R7 2.03970 -0.00001 0.03538 0.00000 0.03538 2.07508 A1 1.96273 0.00282 0.10419 0.00000 0.02135 1.98407 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 0.11459 0.00000 0.04888 2.01681 A5 2.02151 0.02068 0.22176 0.00000 0.15936 2.18088 A6 1.96794 -0.00183 0.11460 0.00000 0.04890 2.01684 A7 2.00330 0.00739 0.18534 0.00000 0.10618 2.10948 A8 2.01589 0.00494 0.21051 0.00000 0.13153 2.14742 A9 1.96272 0.00282 0.10418 0.00000 0.02134 1.98406 D1 0.97862 -0.00660 -0.13676 0.00000 -0.14170 0.83692 D2 -1.32494 -0.02266 -0.55510 0.00000 -0.57111 -1.89605 D3 -2.97731 0.01120 0.32894 0.00000 0.34495 -2.63236 D4 1.00231 -0.00487 -0.08939 0.00000 -0.08445 0.91785 D5 1.32470 0.02266 0.55508 0.00000 0.57109 1.89579 D6 -1.00254 0.00487 0.08939 0.00000 0.08445 -0.91809 D7 -0.97886 0.00659 0.13675 0.00000 0.14168 -0.83718 D8 2.97709 -0.01120 -0.32894 0.00000 -0.34495 2.63213 Item Value Threshold Converged? Maximum Force 0.026022 0.000450 NO RMS Force 0.011858 0.000300 NO Maximum Displacement 0.775126 0.001800 NO RMS Displacement 0.292806 0.001200 NO Predicted change in Energy=-2.424480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539976 0.536792 -0.060312 2 1 0 -1.003372 -0.176792 -0.698648 3 1 0 -2.595943 0.664889 -0.332922 4 6 0 -0.988209 0.945352 1.257424 5 1 0 0.070360 1.238881 1.257499 6 6 0 -1.540261 0.536991 2.575130 7 1 0 -1.003910 -0.176681 3.213581 8 1 0 -2.596241 0.665324 2.847585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097552 0.000000 3 H 1.098085 1.838060 0.000000 4 C 1.485865 2.255139 2.278743 0.000000 5 H 2.196073 2.642639 3.157226 1.098511 0.000000 6 C 2.635442 3.393429 3.096383 1.485890 2.196111 7 H 3.393344 3.912229 3.977499 2.255162 2.642751 8 H 3.096462 3.977708 3.180507 2.278770 3.157230 6 7 8 6 C 0.000000 7 H 1.097552 0.000000 8 H 1.098087 1.838055 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 1.317713 -0.184644 0.042894 2 1 0 1.956168 0.163897 0.864790 3 1 0 1.590184 -1.178546 -0.336197 4 6 0 0.000014 0.449523 -0.220352 5 1 0 0.000047 1.547638 -0.249835 6 6 0 -1.317729 -0.184607 0.042901 7 1 0 -1.956061 0.163795 0.864952 8 1 0 -1.590322 -1.178410 -0.336366 --------------------------------------------------------------------- Rotational constants (GHZ): 46.3034438 8.8944922 8.0140156 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 61.6248060106 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 = 1.5845 S= 0.8544 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) = -115.760106204 A.U. after 15 cycles Convg = 0.6491D-08 -V/T = 2.0052 = 0.0000 = 0.0000 = 0.5000 = 1.4210 S= 0.7927 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.4210, 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 -0.012319091 0.004369169 0.015748229 2 1 0.003585456 0.020571129 0.005994061 3 1 0.012165248 -0.004267177 0.011993760 4 6 0.003235639 -0.026190094 -0.000006599 5 1 -0.010103559 -0.015151863 0.000002336 6 6 -0.012321359 0.004370832 -0.015742416 7 1 0.003591046 0.020567016 -0.005997354 8 1 0.012166619 -0.004269013 -0.011992017 ------------------------------------------------------------------- Cartesian Forces: Max 0.026190094 RMS 0.011954052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036877402 RMS 0.014249870 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)= 0.13950129 RMS(Int)= 0.31507645 Iteration 2 RMS(Cart)= 0.11884498 RMS(Int)= 0.22761271 Iteration 3 RMS(Cart)= 0.07856330 RMS(Int)= 0.16082659 Iteration 4 RMS(Cart)= 0.06571445 RMS(Int)= 0.12240180 Iteration 5 RMS(Cart)= 0.03545917 RMS(Int)= 0.11737108 Iteration 6 RMS(Cart)= 0.00614596 RMS(Int)= 0.11733575 Iteration 7 RMS(Cart)= 0.00175677 RMS(Int)= 0.11737604 Iteration 8 RMS(Cart)= 0.00124682 RMS(Int)= 0.11741407 Iteration 9 RMS(Cart)= 0.00075946 RMS(Int)= 0.11744229 Iteration 10 RMS(Cart)= 0.00048542 RMS(Int)= 0.11746192 Iteration 11 RMS(Cart)= 0.00030681 RMS(Int)= 0.11747503 Iteration 12 RMS(Cart)= 0.00019446 RMS(Int)= 0.11748362 Iteration 13 RMS(Cart)= 0.00012317 RMS(Int)= 0.11748917 Iteration 14 RMS(Cart)= 0.00007802 RMS(Int)= 0.11749273 Iteration 15 RMS(Cart)= 0.00004942 RMS(Int)= 0.11749500 Iteration 16 RMS(Cart)= 0.00003131 RMS(Int)= 0.11749645 Iteration 17 RMS(Cart)= 0.00001983 RMS(Int)= 0.11749737 Iteration 18 RMS(Cart)= 0.00001256 RMS(Int)= 0.11749796 Iteration 19 RMS(Cart)= 0.00000796 RMS(Int)= 0.11749833 Iteration 20 RMS(Cart)= 0.00000504 RMS(Int)= 0.11749856 Iteration 21 RMS(Cart)= 0.00000319 RMS(Int)= 0.11749871 Iteration 22 RMS(Cart)= 0.00000202 RMS(Int)= 0.11749880 Iteration 23 RMS(Cart)= 0.00000128 RMS(Int)= 0.11749886 Iteration 24 RMS(Cart)= 0.00000081 RMS(Int)= 0.11749890 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 2.14349 R2 2.07508 -0.01517 0.07076 0.00000 0.07076 2.14585 R3 2.80788 -0.03688 -0.13640 0.00000 -0.13640 2.67148 R4 2.07589 -0.01378 0.07184 0.00000 0.07184 2.14772 R5 2.80793 -0.03687 -0.13634 0.00000 -0.13634 2.67159 R6 2.07407 -0.01511 0.06942 0.00000 0.06942 2.14349 R7 2.07508 -0.01517 0.07077 0.00000 0.07077 2.14585 A1 1.98407 0.00901 0.04270 0.00000 -0.18649 1.79758 A2 2.10948 -0.00239 0.21236 0.00000 0.03255 2.14203 A3 2.14742 -0.00553 0.26306 0.00000 0.08624 2.23365 A4 2.01681 0.00064 0.09777 0.00000 -0.07602 1.94079 A5 2.18088 0.00102 0.31873 0.00000 0.15609 2.33697 A6 2.01684 0.00064 0.09780 0.00000 -0.07599 1.94084 A7 2.10948 -0.00239 0.21236 0.00000 0.03254 2.14202 A8 2.14742 -0.00553 0.26307 0.00000 0.08624 2.23366 A9 1.98406 0.00902 0.04268 0.00000 -0.18647 1.79760 D1 0.83692 -0.00860 -0.28341 0.00000 -0.25979 0.57713 D2 -1.89605 -0.01526 -1.14222 0.00000 -1.09217 -2.98822 D3 -2.63236 -0.00284 0.68991 0.00000 0.63985 -1.99251 D4 0.91785 -0.00950 -0.16891 0.00000 -0.19252 0.72533 D5 1.89579 0.01525 1.14218 0.00000 1.09214 2.98793 D6 -0.91809 0.00950 0.16890 0.00000 0.19252 -0.72556 D7 -0.83718 0.00860 0.28337 0.00000 0.25975 -0.57743 D8 2.63213 0.00284 -0.68991 0.00000 -0.63986 1.99227 Item Value Threshold Converged? Maximum Force 0.036877 0.000450 NO RMS Force 0.014250 0.000300 NO Maximum Displacement 0.975928 0.001800 NO RMS Displacement 0.398756 0.001200 NO Predicted change in Energy=-5.933094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570060 0.328610 -0.043423 2 1 0 -0.926342 0.298766 -0.976881 3 1 0 -2.552686 0.751460 -0.424314 4 6 0 -1.025834 0.428913 1.257447 5 1 0 -0.072347 1.047423 1.257479 6 6 0 -1.570391 0.328822 2.558258 7 1 0 -0.926881 0.298853 3.491857 8 1 0 -2.553011 0.751908 2.938913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.134287 0.000000 3 H 1.135532 1.776304 0.000000 4 C 1.413686 2.240326 2.294261 0.000000 5 H 2.110020 2.506424 3.011330 1.136527 0.000000 6 C 2.601682 3.593455 3.168480 1.413743 2.110107 7 H 3.593435 4.468738 4.264328 2.240378 2.506597 8 H 3.168549 4.264368 3.363227 2.294324 3.011353 6 7 8 6 C 0.000000 7 H 1.134288 0.000000 8 H 1.135536 1.776318 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 1.300831 -0.180336 0.086195 2 1 0 2.234374 0.462076 0.135310 3 1 0 1.681565 -1.149852 -0.366036 4 6 0 0.000023 0.366824 0.002399 5 1 0 0.000069 1.338477 -0.587164 6 6 0 -1.300851 -0.180332 0.086170 7 1 0 -2.234365 0.462104 0.135544 8 1 0 -1.681662 -1.149739 -0.366240 --------------------------------------------------------------------- Rotational constants (GHZ): 62.3736050 8.8388666 7.9366986 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 62.5337442072 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 = 1.3553 S= 0.7670 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) = -115.755296126 A.U. after 17 cycles Convg = 0.6000D-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 -0.023030081 0.027370144 -0.052195081 2 1 -0.004295888 -0.000246631 0.038375115 3 1 0.014785797 -0.027227474 0.029600739 4 6 0.031616184 0.044343910 0.000007798 5 1 -0.006552414 -0.044133581 0.000009548 6 6 -0.023026656 0.027365633 0.052175617 7 1 -0.004287773 -0.000245137 -0.038376332 8 1 0.014790831 -0.027226864 -0.029597403 ------------------------------------------------------------------- Cartesian Forces: Max 0.052195081 RMS 0.028589405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038466146 RMS 0.021433562 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=-3.72265633D-02 EMin= 2.36824146D-03 Quartic linear search produced a step of -0.52390. Iteration 1 RMS(Cart)= 0.17654690 RMS(Int)= 0.10088699 Iteration 2 RMS(Cart)= 0.06322804 RMS(Int)= 0.02772280 Iteration 3 RMS(Cart)= 0.01581980 RMS(Int)= 0.01767087 Iteration 4 RMS(Cart)= 0.00042351 RMS(Int)= 0.01766603 Iteration 5 RMS(Cart)= 0.00000548 RMS(Int)= 0.01766603 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01766603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14349 -0.03401 -0.03637 -0.07956 -0.11592 2.02757 R2 2.14585 -0.03286 -0.03707 -0.07932 -0.11639 2.02945 R3 2.67148 -0.00969 0.07146 -0.03304 0.03842 2.70990 R4 2.14772 -0.02952 -0.03764 -0.07488 -0.11252 2.03521 R5 2.67159 -0.00970 0.07143 -0.03307 0.03836 2.70994 R6 2.14349 -0.03401 -0.03637 -0.07956 -0.11592 2.02757 R7 2.14585 -0.03287 -0.03708 -0.07932 -0.11640 2.02945 A1 1.79758 0.02535 0.09770 0.12014 0.24721 2.04479 A2 2.14203 -0.01607 -0.01705 -0.06175 -0.04960 2.09243 A3 2.23365 -0.00692 -0.04518 -0.07688 -0.09287 2.14078 A4 1.94079 0.01996 0.03983 0.04740 0.11517 2.05596 A5 2.33697 -0.03847 -0.08177 -0.11204 -0.16588 2.17109 A6 1.94084 0.01995 0.03981 0.04736 0.11511 2.05595 A7 2.14202 -0.01607 -0.01705 -0.06175 -0.04960 2.09242 A8 2.23366 -0.00693 -0.04518 -0.07689 -0.09288 2.14078 A9 1.79760 0.02535 0.09769 0.12015 0.24720 2.04480 D1 0.57713 -0.00897 0.13610 -0.22142 -0.08655 0.49058 D2 -2.98822 0.00390 0.57218 -0.25456 0.31615 -2.67207 D3 -1.99251 -0.02194 -0.33521 -0.21234 -0.54608 -2.53859 D4 0.72533 -0.00908 0.10086 -0.24547 -0.14338 0.58195 D5 2.98793 -0.00390 -0.57216 0.25452 -0.31618 2.67175 D6 -0.72556 0.00907 -0.10086 0.24541 0.14332 -0.58225 D7 -0.57743 0.00897 -0.13608 0.22138 0.08653 -0.49090 D8 1.99227 0.02194 0.33522 0.21228 0.54603 2.53829 Item Value Threshold Converged? Maximum Force 0.038466 0.000450 NO RMS Force 0.021434 0.000300 NO Maximum Displacement 0.477718 0.001800 NO RMS Displacement 0.220892 0.001200 NO Predicted change in Energy=-4.025502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573629 0.454260 -0.011076 2 1 0 -0.988180 0.191122 -0.870852 3 1 0 -2.615584 0.659037 -0.171517 4 6 0 -0.933401 0.647520 1.257451 5 1 0 0.091727 0.977688 1.257543 6 6 0 -1.573925 0.454455 2.525886 7 1 0 -0.988703 0.191165 3.385770 8 1 0 -2.615857 0.659510 2.686132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072943 0.000000 3 H 1.073940 1.832064 0.000000 4 C 1.434016 2.177377 2.207220 0.000000 5 H 2.157957 2.512956 3.077870 1.076986 0.000000 6 C 2.536962 3.456916 2.898774 1.434041 2.157977 7 H 3.456866 4.256623 3.939535 2.177398 2.513026 8 H 2.898844 3.939651 2.857648 2.207245 3.077842 6 7 8 6 C 0.000000 7 H 1.072944 0.000000 8 H 1.073940 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 1.268475 -0.204851 0.050790 2 1 0 2.128342 0.355911 0.362851 3 1 0 1.428773 -1.225554 -0.242155 4 6 0 0.000014 0.449679 -0.087038 5 1 0 0.000025 1.499240 -0.328536 6 6 0 -1.268487 -0.204834 0.050774 7 1 0 -2.128281 0.355890 0.363104 8 1 0 -1.428875 -1.225451 -0.242421 --------------------------------------------------------------------- Rotational constants (GHZ): 52.5050872 9.6276609 8.3042685 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 63.5420056130 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 = 1.1966 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) = -115.799947379 A.U. after 16 cycles Convg = 0.1648D-08 -V/T = 2.0033 = 0.0000 = 0.0000 = 0.5000 = 1.1148 S= 0.6683 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1148, 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 0.010333707 0.014115836 0.020470111 2 1 0.001927607 0.007792659 -0.001620277 3 1 -0.002956180 -0.010506180 0.004732131 4 6 -0.024266322 -0.002923622 -0.000011974 5 1 0.005655493 -0.019873981 0.000002006 6 6 0.010334032 0.014107497 -0.020460349 7 1 0.001929908 0.007794181 0.001620796 8 1 -0.002958246 -0.010506390 -0.004732444 ------------------------------------------------------------------- Cartesian Forces: Max 0.024266322 RMS 0.010975503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026551572 RMS 0.009256202 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 3.9435D+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 --- 0.20903 0.24384 0.28519 0.35136 0.37230 Eigenvalues --- 0.37230 0.37231 0.37309 RFO step: Lambda=-1.85328245D-02 EMin= 2.36824102D-03 Quartic linear search produced a step of 0.42315. Iteration 1 RMS(Cart)= 0.12209539 RMS(Int)= 0.08884424 Iteration 2 RMS(Cart)= 0.08145866 RMS(Int)= 0.00747891 Iteration 3 RMS(Cart)= 0.00521968 RMS(Int)= 0.00672383 Iteration 4 RMS(Cart)= 0.00001594 RMS(Int)= 0.00672382 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00672382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02757 0.00044 -0.01968 0.01965 -0.00003 2.02754 R2 2.02945 0.00016 -0.01931 0.01841 -0.00089 2.02856 R3 2.70990 -0.02655 -0.04146 -0.04935 -0.09081 2.61909 R4 2.03521 -0.00071 -0.01721 0.01368 -0.00353 2.03168 R5 2.70994 -0.02654 -0.04146 -0.04931 -0.09077 2.61917 R6 2.02757 0.00044 -0.01968 0.01965 -0.00003 2.02754 R7 2.02945 0.00016 -0.01931 0.01841 -0.00089 2.02856 A1 2.04479 0.00186 0.02569 -0.00271 0.01190 2.05670 A2 2.09243 0.00023 -0.00722 0.01985 0.00158 2.09401 A3 2.14078 -0.00185 -0.00281 0.00245 -0.01140 2.12937 A4 2.05596 0.00193 0.01656 0.00066 0.00642 2.06237 A5 2.17109 -0.00383 -0.00414 0.00138 -0.01356 2.15753 A6 2.05595 0.00193 0.01655 0.00067 0.00642 2.06237 A7 2.09242 0.00022 -0.00722 0.01984 0.00158 2.09400 A8 2.14078 -0.00185 -0.00281 0.00245 -0.01140 2.12938 A9 2.04480 0.00186 0.02570 -0.00272 0.01190 2.05669 D1 0.49058 -0.00793 -0.14655 -0.17860 -0.32486 0.16572 D2 -2.67207 -0.00655 -0.32837 -0.02259 -0.35046 -3.02253 D3 -2.53859 -0.01064 0.03968 -0.38999 -0.35081 -2.88940 D4 0.58195 -0.00927 -0.14214 -0.23398 -0.37641 0.20554 D5 2.67175 0.00655 0.32835 0.02275 0.35059 3.02234 D6 -0.58225 0.00927 0.14211 0.23408 0.37648 -0.20576 D7 -0.49090 0.00793 0.14653 0.17875 0.32499 -0.16591 D8 2.53829 0.01065 -0.03971 0.39008 0.35088 2.88917 Item Value Threshold Converged? Maximum Force 0.026552 0.000450 NO RMS Force 0.009256 0.000300 NO Maximum Displacement 0.483972 0.001800 NO RMS Displacement 0.196943 0.001200 NO Predicted change in Energy=-2.434072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570205 0.485682 0.035834 2 1 0 -1.001238 0.438068 -0.872562 3 1 0 -2.638507 0.553315 -0.044722 4 6 0 -0.919632 0.558427 1.257451 5 1 0 0.143034 0.721581 1.257557 6 6 0 -1.570492 0.485835 2.478975 7 1 0 -1.001715 0.438166 3.387488 8 1 0 -2.638796 0.553682 2.559316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072927 0.000000 3 H 1.073467 1.838273 0.000000 4 C 1.385960 2.134970 2.156434 0.000000 5 H 2.117415 2.434572 3.075908 1.075118 0.000000 6 C 2.443142 3.399873 2.741215 1.386005 2.117454 7 H 3.399857 4.260050 3.804262 2.135008 2.434622 8 H 2.741254 3.804306 2.604038 2.156479 3.075930 6 7 8 6 C 0.000000 7 H 1.072928 0.000000 8 H 1.073467 1.838273 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 1.221563 -0.202049 0.021573 2 1 0 2.130030 0.363974 0.095582 3 1 0 1.301983 -1.266049 -0.095761 4 6 0 0.000021 0.451353 -0.020706 5 1 0 0.000035 1.520466 -0.134176 6 6 0 -1.221579 -0.202036 0.021565 7 1 0 -2.130019 0.364011 0.095738 8 1 0 -1.302054 -1.266010 -0.095972 --------------------------------------------------------------------- Rotational constants (GHZ): 54.2187666 10.4319259 8.7698137 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 65.1372439293 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) = -115.819917898 A.U. after 14 cycles Convg = 0.4888D-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 0.003789256 0.006286057 -0.005661151 2 1 -0.002034789 0.002268833 -0.001526264 3 1 -0.000403772 -0.005562967 0.000945323 4 6 -0.004348834 0.003775416 0.000016989 5 1 0.001636528 -0.009758921 0.000002083 6 6 0.003800295 0.006286286 0.005645135 7 1 -0.002034088 0.002272015 0.001525035 8 1 -0.000404594 -0.005566719 -0.000947151 ------------------------------------------------------------------- Cartesian Forces: Max 0.009758921 RMS 0.004031776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005884587 RMS 0.003016910 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 3.0057D+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 0.02026 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=-5.52592947D-03 EMin= 2.36824150D-03 Quartic linear search produced a step of 0.31439. Iteration 1 RMS(Cart)= 0.09573153 RMS(Int)= 0.04656977 Iteration 2 RMS(Cart)= 0.02979911 RMS(Int)= 0.00207197 Iteration 3 RMS(Cart)= 0.00130506 RMS(Int)= 0.00166879 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00166879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02754 0.00011 -0.00001 -0.00105 -0.00106 2.02648 R2 2.02856 -0.00002 -0.00028 -0.00146 -0.00175 2.02681 R3 2.61909 0.00471 -0.02855 0.09842 0.06987 2.68896 R4 2.03168 0.00014 -0.00111 -0.00034 -0.00145 2.03022 R5 2.61917 0.00469 -0.02854 0.09830 0.06976 2.68893 R6 2.02754 0.00011 -0.00001 -0.00105 -0.00106 2.02648 R7 2.02856 -0.00002 -0.00028 -0.00147 -0.00175 2.02681 A1 2.05670 -0.00132 0.00374 -0.00033 0.00010 2.05679 A2 2.09401 0.00366 0.00050 0.02967 0.02686 2.12087 A3 2.12937 -0.00213 -0.00359 -0.01885 -0.02574 2.10364 A4 2.06237 -0.00153 0.00202 -0.01051 -0.00903 2.05335 A5 2.15753 0.00314 -0.00426 0.02370 0.01890 2.17643 A6 2.06237 -0.00153 0.00202 -0.01053 -0.00904 2.05333 A7 2.09400 0.00366 0.00050 0.02968 0.02686 2.12086 A8 2.12938 -0.00213 -0.00358 -0.01885 -0.02575 2.10363 A9 2.05669 -0.00132 0.00374 -0.00031 0.00010 2.05680 D1 0.16572 -0.00301 -0.10213 -0.08137 -0.18359 -0.01787 D2 -3.02253 -0.00105 -0.11018 -0.01308 -0.12335 3.13731 D3 -2.88940 -0.00588 -0.11029 -0.22719 -0.33739 3.05640 D4 0.20554 -0.00392 -0.11834 -0.15890 -0.27714 -0.07161 D5 3.02234 0.00105 0.11022 0.01323 0.12355 -3.13729 D6 -0.20576 0.00392 0.11836 0.15934 0.27761 0.07185 D7 -0.16591 0.00301 0.10217 0.08153 0.18379 0.01789 D8 2.88917 0.00588 0.11031 0.22764 0.33786 -3.05616 Item Value Threshold Converged? Maximum Force 0.005885 0.000450 NO RMS Force 0.003017 0.000300 NO Maximum Displacement 0.328562 0.001800 NO RMS Displacement 0.114584 0.001200 NO Predicted change in Energy=-5.865234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569209 0.544912 -0.003036 2 1 0 -1.019542 0.553717 -0.923775 3 1 0 -2.637655 0.469173 -0.058130 4 6 0 -0.909038 0.550957 1.257473 5 1 0 0.165305 0.547713 1.257602 6 6 0 -1.569481 0.545095 2.517826 7 1 0 -1.020008 0.554046 3.438679 8 1 0 -2.637923 0.469141 2.572698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072367 0.000000 3 H 1.072543 1.837057 0.000000 4 C 1.422936 2.184047 2.173848 0.000000 5 H 2.144238 2.482399 3.097403 1.074348 0.000000 6 C 2.520863 3.485273 2.789679 1.422923 2.144215 7 H 3.485271 4.362455 3.853785 2.184030 2.482359 8 H 2.789677 3.853782 2.630828 2.173833 3.097376 6 7 8 6 C 0.000000 7 H 1.072367 0.000000 8 H 1.072542 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 1.260435 -0.202344 -0.010015 2 1 0 2.181230 0.347252 -0.002936 3 1 0 1.315421 -1.272543 0.034699 4 6 0 -0.000006 0.457853 0.003175 5 1 0 -0.000022 1.531651 0.037579 6 6 0 -1.260428 -0.202352 -0.010036 7 1 0 -2.181224 0.347244 -0.002984 8 1 0 -1.315406 -1.272542 0.034900 --------------------------------------------------------------------- Rotational constants (GHZ): 53.9163294 9.8683299 8.3432347 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 63.9606176119 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) = -115.820740574 A.U. after 14 cycles Convg = 0.4915D-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 0.010654913 -0.003229901 0.026611349 2 1 0.000737968 0.000224730 0.001025403 3 1 -0.000992750 0.002029843 -0.000254014 4 6 -0.021187534 -0.000691569 -0.000007862 5 1 0.000386633 0.002647412 -0.000002036 6 6 0.010657661 -0.003242473 -0.026602943 7 1 0.000737321 0.000225616 -0.001024461 8 1 -0.000994212 0.002036342 0.000254565 ------------------------------------------------------------------- Cartesian Forces: Max 0.026611349 RMS 0.009429891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029078029 RMS 0.008529673 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= -8.23D-04 DEPred=-5.87D-03 R= 1.40D-01 Trust test= 1.40D-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 0.35633 0.37230 Eigenvalues --- 0.37230 0.37283 0.37401 RFO step: Lambda=-2.15648131D-03 EMin= 2.36824205D-03 Quartic linear search produced a step of -0.45148. Iteration 1 RMS(Cart)= 0.03883466 RMS(Int)= 0.00084881 Iteration 2 RMS(Cart)= 0.00088100 RMS(Int)= 0.00042420 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00042420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02648 -0.00050 0.00048 0.00084 0.00132 2.02780 R2 2.02681 0.00086 0.00079 0.00236 0.00315 2.02996 R3 2.68896 -0.02908 -0.03155 -0.05381 -0.08536 2.60360 R4 2.03022 0.00038 0.00066 0.00197 0.00262 2.03285 R5 2.68893 -0.02907 -0.03150 -0.05386 -0.08536 2.60357 R6 2.02648 -0.00050 0.00048 0.00084 0.00132 2.02780 R7 2.02681 0.00086 0.00079 0.00236 0.00315 2.02996 A1 2.05679 0.00063 -0.00004 -0.01041 -0.00960 2.04719 A2 2.12087 -0.00172 -0.01213 0.01738 0.00610 2.12697 A3 2.10364 0.00120 0.01162 -0.00708 0.00539 2.10902 A4 2.05335 0.00222 0.00408 -0.00594 -0.00202 2.05133 A5 2.17643 -0.00444 -0.00853 0.01098 0.00229 2.17873 A6 2.05333 0.00223 0.00408 -0.00594 -0.00201 2.05131 A7 2.12086 -0.00172 -0.01213 0.01739 0.00610 2.12696 A8 2.10363 0.00120 0.01162 -0.00707 0.00539 2.10902 A9 2.05680 0.00063 -0.00005 -0.01039 -0.00960 2.04720 D1 -0.01787 0.00020 0.08289 -0.11145 -0.02856 -0.04643 D2 3.13731 -0.00054 0.05569 -0.03131 0.02438 -3.12149 D3 3.05640 0.00217 0.15232 -0.11365 0.03867 3.09507 D4 -0.07161 0.00144 0.12512 -0.03351 0.09162 0.02001 D5 -3.13729 0.00054 -0.05578 0.03169 -0.02408 3.12181 D6 0.07185 -0.00144 -0.12534 0.03331 -0.09202 -0.02017 D7 0.01789 -0.00020 -0.08298 0.11184 0.02886 0.04674 D8 -3.05616 -0.00218 -0.15253 0.11346 -0.03908 -3.09523 Item Value Threshold Converged? Maximum Force 0.029078 0.000450 NO RMS Force 0.008530 0.000300 NO Maximum Displacement 0.074230 0.001800 NO RMS Displacement 0.039186 0.001200 NO Predicted change in Energy=-2.638115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561710 0.527555 0.036244 2 1 0 -1.016227 0.541615 -0.887728 3 1 0 -2.633224 0.482363 -0.024933 4 6 0 -0.924990 0.565407 1.257472 5 1 0 0.150747 0.565806 1.257594 6 6 0 -1.561965 0.527566 2.478550 7 1 0 -1.016686 0.541918 3.402638 8 1 0 -2.633498 0.482525 2.539499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073067 0.000000 3 H 1.074210 1.833740 0.000000 4 C 1.377767 2.147270 2.137644 0.000000 5 H 2.103727 2.442297 3.066322 1.075736 0.000000 6 C 2.442306 3.410257 2.723429 1.377753 2.103706 7 H 3.410258 4.290365 3.790116 2.147253 2.442270 8 H 2.723424 3.790110 2.564432 2.137630 3.066306 6 7 8 6 C 0.000000 7 H 1.073067 0.000000 8 H 1.074209 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 1.221156 -0.195036 0.001355 2 1 0 2.145184 0.350491 0.008142 3 1 0 1.282224 -1.267500 0.005518 4 6 0 -0.000007 0.442791 -0.012067 5 1 0 -0.000018 1.517755 0.028689 6 6 0 -1.221150 -0.195042 0.001419 7 1 0 -2.145182 0.350481 0.007971 8 1 0 -1.282208 -1.267507 0.005436 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6980374 10.4457569 8.7969096 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 65.3397969432 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) = -115.822661541 A.U. after 12 cycles Convg = 0.7319D-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 -0.006093104 0.000795271 -0.008443124 2 1 0.000020470 -0.000137024 0.000842555 3 1 -0.000162087 0.000482746 -0.000639625 4 6 0.011990099 -0.005196390 -0.000006445 5 1 0.000487294 0.002907184 -0.000001414 6 6 -0.006100647 0.000818936 0.008449379 7 1 0.000020096 -0.000146589 -0.000841839 8 1 -0.000162121 0.000475866 0.000640513 ------------------------------------------------------------------- Cartesian Forces: Max 0.011990099 RMS 0.004085393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010164741 RMS 0.003060843 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 5.8203D-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 0.01986 Eigenvalues --- 0.11828 0.15981 0.16000 0.16000 0.16088 Eigenvalues --- 0.21261 0.28519 0.35084 0.37218 0.37230 Eigenvalues --- 0.37230 0.37274 0.45283 RFO step: Lambda=-7.49624322D-04 EMin= 2.36824190D-03 Quartic linear search produced a step of -0.23009. Iteration 1 RMS(Cart)= 0.02807969 RMS(Int)= 0.00226682 Iteration 2 RMS(Cart)= 0.00227178 RMS(Int)= 0.00149654 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00149654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02780 -0.00072 -0.00030 -0.00234 -0.00264 2.02516 R2 2.02996 0.00018 -0.00072 0.00055 -0.00017 2.02979 R3 2.60360 0.01015 0.01964 -0.00303 0.01661 2.62021 R4 2.03285 0.00049 -0.00060 0.00104 0.00043 2.03328 R5 2.60357 0.01016 0.01964 -0.00298 0.01666 2.62023 R6 2.02780 -0.00072 -0.00030 -0.00234 -0.00264 2.02516 R7 2.02996 0.00018 -0.00072 0.00055 -0.00017 2.02979 A1 2.04719 -0.00013 0.00221 -0.00014 0.00199 2.04918 A2 2.12697 -0.00102 -0.00140 -0.01154 -0.01303 2.11394 A3 2.10902 0.00114 -0.00124 0.01167 0.01034 2.11937 A4 2.05133 0.00077 0.00046 0.01159 0.00782 2.05915 A5 2.17873 -0.00143 -0.00053 -0.01419 -0.01894 2.15979 A6 2.05131 0.00077 0.00046 0.01161 0.00784 2.05915 A7 2.12696 -0.00102 -0.00140 -0.01153 -0.01304 2.11392 A8 2.10902 0.00115 -0.00124 0.01168 0.01033 2.11935 A9 2.04720 -0.00013 0.00221 -0.00014 0.00196 2.04915 D1 -0.04643 0.00115 0.00657 0.14177 0.14824 0.10181 D2 -3.12149 -0.00090 -0.00561 -0.02343 -0.02895 3.13274 D3 3.09507 0.00145 -0.00890 0.11601 0.10701 -3.08110 D4 0.02001 -0.00059 -0.02108 -0.04920 -0.07018 -0.05017 D5 3.12181 0.00089 0.00554 0.02213 0.02758 -3.13380 D6 -0.02017 0.00060 0.02117 0.04973 0.07080 0.05063 D7 0.04674 -0.00115 -0.00664 -0.14307 -0.14961 -0.10287 D8 -3.09523 -0.00145 0.00899 -0.11548 -0.10639 3.08156 Item Value Threshold Converged? Maximum Force 0.010165 0.000450 NO RMS Force 0.003061 0.000300 NO Maximum Displacement 0.087199 0.001800 NO RMS Displacement 0.027698 0.001200 NO Predicted change in Energy=-6.836977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566023 0.527842 0.034580 2 1 0 -1.017899 0.528330 -0.886309 3 1 0 -2.637855 0.496378 -0.027984 4 6 0 -0.912567 0.519263 1.257472 5 1 0 0.159593 0.609684 1.257567 6 6 0 -1.566299 0.528392 2.480223 7 1 0 -1.018369 0.528326 3.401228 8 1 0 -2.638133 0.496539 2.542559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071670 0.000000 3 H 1.074117 1.833576 0.000000 4 C 1.386558 2.146386 2.151637 0.000000 5 H 2.116635 2.447306 3.080778 1.075966 0.000000 6 C 2.445643 3.410906 2.727703 1.386568 2.116649 7 H 3.410901 4.287537 3.792526 2.146385 2.447345 8 H 2.727702 3.792532 2.570543 2.151638 3.080792 6 7 8 6 C 0.000000 7 H 1.071670 0.000000 8 H 1.074117 1.833565 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 1.222819 -0.199896 -0.006208 2 1 0 2.143770 0.347980 0.006372 3 1 0 1.285267 -1.272182 -0.000575 4 6 0 0.000003 0.453299 0.018278 5 1 0 0.000017 1.527325 -0.046298 6 6 0 -1.222824 -0.199891 -0.006418 7 1 0 -2.143767 0.347980 0.006973 8 1 0 -1.285276 -1.272174 -0.000378 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4196586 10.4230045 8.7496227 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 65.1175566186 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) = -115.822570875 A.U. after 12 cycles Convg = 0.6309D-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 0.000568318 -0.003526818 -0.002842261 2 1 -0.000136626 0.001011778 -0.000852824 3 1 0.000227861 -0.000163282 0.000447927 4 6 -0.001303721 0.010019799 -0.000002843 5 1 -0.000016350 -0.004640194 0.000001810 6 6 0.000570012 -0.003600428 0.002842507 7 1 -0.000136201 0.001042647 0.000854045 8 1 0.000226707 -0.000143502 -0.000448360 ------------------------------------------------------------------- Cartesian Forces: Max 0.010019799 RMS 0.002661394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002536466 RMS 0.001431983 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= 9.07D-05 DEPred=-6.84D-04 R=-1.33D-01 Trust test=-1.33D-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 0.00565 0.01523 0.02943 Eigenvalues --- 0.11798 0.15945 0.15983 0.16000 0.16000 Eigenvalues --- 0.21137 0.28519 0.33024 0.35263 0.37230 Eigenvalues --- 0.37230 0.37262 0.37350 RFO step: Lambda=-8.51741711D-04 EMin= 2.36824200D-03 Quartic linear search produced a step of -0.53663. Iteration 1 RMS(Cart)= 0.04033280 RMS(Int)= 0.00382327 Iteration 2 RMS(Cart)= 0.00309316 RMS(Int)= 0.00301273 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00301273 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00301273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02516 0.00066 0.00142 -0.00110 0.00032 2.02548 R2 2.02979 -0.00025 0.00009 0.00115 0.00124 2.03103 R3 2.62021 0.00254 -0.00891 0.04565 0.03674 2.65695 R4 2.03328 -0.00041 -0.00023 0.00202 0.00179 2.03507 R5 2.62023 0.00254 -0.00894 0.04571 0.03677 2.65701 R6 2.02516 0.00066 0.00142 -0.00110 0.00032 2.02548 R7 2.02979 -0.00025 0.00009 0.00115 0.00125 2.03103 A1 2.04918 -0.00007 -0.00107 0.00238 -0.00452 2.04466 A2 2.11394 0.00106 0.00699 -0.01089 -0.00966 2.10429 A3 2.11937 -0.00096 -0.00555 0.01484 0.00353 2.12290 A4 2.05915 -0.00102 -0.00420 0.00896 0.00321 2.06236 A5 2.15979 0.00234 0.01016 -0.01130 -0.00269 2.15710 A6 2.05915 -0.00102 -0.00421 0.00899 0.00322 2.06238 A7 2.11392 0.00106 0.00700 -0.01076 -0.00976 2.10416 A8 2.11935 -0.00096 -0.00554 0.01495 0.00341 2.12277 A9 2.04915 -0.00007 -0.00105 0.00248 -0.00465 2.04450 D1 0.10181 -0.00247 -0.07955 -0.11667 -0.19580 -0.09399 D2 3.13274 0.00072 0.01553 -0.04401 -0.02810 3.10465 D3 -3.08110 -0.00173 -0.05743 0.06923 0.01143 -3.06967 D4 -0.05017 0.00146 0.03766 0.14189 0.17914 0.12897 D5 -3.13380 -0.00069 -0.01480 0.04594 0.03073 -3.10306 D6 0.05063 -0.00147 -0.03799 -0.14339 -0.18095 -0.13032 D7 -0.10287 0.00249 0.08029 0.11860 0.19844 0.09558 D8 3.08156 0.00171 0.05709 -0.07074 -0.01324 3.06832 Item Value Threshold Converged? Maximum Force 0.002536 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.087623 0.001800 NO RMS Displacement 0.039184 0.001200 NO Predicted change in Energy=-7.314173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568853 0.482635 0.018331 2 1 0 -1.018960 0.567006 -0.897821 3 1 0 -2.641274 0.503463 -0.049649 4 6 0 -0.907209 0.542410 1.257480 5 1 0 0.168831 0.585748 1.257583 6 6 0 -1.569107 0.482024 2.496496 7 1 0 -1.019459 0.567405 3.412703 8 1 0 -2.641522 0.504064 2.564215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071837 0.000000 3 H 1.074776 1.831758 0.000000 4 C 1.406000 2.158336 2.171885 0.000000 5 H 2.136802 2.461091 3.100374 1.076912 0.000000 6 C 2.478165 3.439662 2.762763 1.406029 2.136841 7 H 3.439590 4.310524 3.823906 2.158289 2.461079 8 H 2.762716 3.823920 2.613864 2.171835 3.100329 6 7 8 6 C 0.000000 7 H 1.071838 0.000000 8 H 1.074777 1.831674 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 1.239074 -0.203825 0.020434 2 1 0 2.155293 0.349099 -0.040012 3 1 0 1.306941 -1.274352 -0.046715 4 6 0 0.000002 0.459922 -0.010800 5 1 0 0.000017 1.536829 -0.007593 6 6 0 -1.239091 -0.203829 0.020814 7 1 0 -2.155232 0.349096 -0.040814 8 1 0 -1.306923 -1.274282 -0.047558 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4743755 10.1743999 8.5531901 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 64.5004523312 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) = -115.821623938 A.U. after 13 cycles Convg = 0.3455D-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 0.007680446 0.009137455 0.011055315 2 1 0.000269553 -0.002262382 -0.000904768 3 1 0.000790516 -0.002992677 0.001577894 4 6 -0.015717322 -0.007962104 -0.000019180 5 1 -0.001756612 0.000153863 0.000000888 6 6 0.007675150 0.009277876 -0.011046792 7 1 0.000276618 -0.002311343 0.000913667 8 1 0.000781652 -0.003040688 -0.001577024 ------------------------------------------------------------------- Cartesian Forces: Max 0.015717322 RMS 0.006061964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014614840 RMS 0.004545324 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)= 0.03805619 RMS(Int)= 0.00232181 Iteration 2 RMS(Cart)= 0.00319447 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= 9.07D-05 DEPred=-7.31D-04 R=-1.24D-01 Trust test=-1.24D-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 -0.53663. Iteration 1 RMS(Cart)= 0.01486218 RMS(Int)= 0.00142093 Iteration 2 RMS(Cart)= 0.00064995 RMS(Int)= 0.00133016 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00133016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02516 0.00066 0.00142 0.00000 0.00173 2.02690 R2 2.02979 -0.00025 0.00009 0.00000 0.00134 2.03113 R3 2.62021 0.00254 -0.00891 0.00000 0.02782 2.64804 R4 2.03328 -0.00041 -0.00023 0.00000 0.00156 2.03484 R5 2.62023 0.00254 -0.00894 0.00000 0.02783 2.64807 R6 2.02516 0.00066 0.00142 0.00000 0.00173 2.02690 R7 2.02979 -0.00025 0.00009 0.00000 0.00134 2.03113 A1 2.04918 -0.00007 -0.00107 0.00000 -0.00679 2.04239 A2 2.11394 0.00106 0.00699 0.00000 -0.00385 2.11009 A3 2.11937 -0.00096 -0.00555 0.00000 -0.00320 2.11616 A4 2.05915 -0.00102 -0.00420 0.00000 -0.00432 2.05483 A5 2.15979 0.00234 0.01016 0.00000 0.00416 2.16395 A6 2.05915 -0.00102 -0.00421 0.00000 -0.00432 2.05484 A7 2.11392 0.00106 0.00700 0.00000 -0.00403 2.10989 A8 2.11935 -0.00096 -0.00554 0.00000 -0.00339 2.11596 A9 2.04915 -0.00007 -0.00105 0.00000 -0.00699 2.04216 D1 0.10181 -0.00247 -0.07955 0.00000 -0.27516 -0.17335 D2 3.13274 0.00072 0.01553 0.00000 -0.01258 3.12017 D3 -3.08110 -0.00173 -0.05743 0.00000 -0.04598 -3.12708 D4 -0.05017 0.00146 0.03766 0.00000 0.21660 0.16643 D5 -3.13380 -0.00069 -0.01480 0.00000 0.01594 -3.11786 D6 0.05063 -0.00147 -0.03799 0.00000 -0.21874 -0.16811 D7 -0.10287 0.00249 0.08029 0.00000 0.27852 0.17566 D8 3.08156 0.00171 0.05709 0.00000 0.04385 3.12541 Item Value Threshold Converged? Maximum Force 0.014615 0.000450 NO RMS Force 0.004545 0.000300 NO Maximum Displacement 0.046797 0.001800 NO RMS Displacement 0.014975 0.001200 NO Predicted change in Energy=-1.223016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565751 0.482481 0.020236 2 1 0 -1.019146 0.574013 -0.898071 3 1 0 -2.638413 0.496054 -0.046558 4 6 0 -0.913369 0.567174 1.257498 5 1 0 0.163408 0.562218 1.257585 6 6 0 -1.565976 0.481582 2.494597 7 1 0 -1.019669 0.574573 3.412935 8 1 0 -2.638636 0.496661 2.561114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072587 0.000000 3 H 1.074825 1.831168 0.000000 4 C 1.401282 2.158173 2.163654 0.000000 5 H 2.127765 2.458745 3.091176 1.076789 0.000000 6 C 2.474360 3.437697 2.758224 1.401298 2.127785 7 H 3.437600 4.311006 3.820287 2.158069 2.458731 8 H 2.758142 3.820300 2.607673 2.163547 3.091107 6 7 8 6 C 0.000000 7 H 1.072588 0.000000 8 H 1.074826 1.831045 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 1.237173 -0.201158 0.024524 2 1 0 2.155548 0.349292 -0.039011 3 1 0 1.303865 -1.271755 -0.043471 4 6 0 -0.000012 0.454813 -0.027125 5 1 0 0.000006 1.529951 0.032483 6 6 0 -1.237187 -0.201167 0.025050 7 1 0 -2.155458 0.349253 -0.040224 8 1 0 -1.303808 -1.271672 -0.044468 --------------------------------------------------------------------- Rotational constants (GHZ): 54.0679056 10.1981860 8.5884228 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 64.6308195346 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) = -115.821280401 A.U. after 12 cycles Convg = 0.3194D-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 0.003906441 0.011543339 0.007870986 2 1 0.000433530 -0.002881108 -0.000124312 3 1 0.000561809 -0.002698045 0.000981626 4 6 -0.008671941 -0.016094561 -0.000043303 5 1 -0.001108577 0.004106965 0.000000464 6 6 0.003885281 0.011736727 -0.007846890 7 1 0.000444683 -0.002951538 0.000140045 8 1 0.000548774 -0.002761779 -0.000978615 ------------------------------------------------------------------- Cartesian Forces: Max 0.016094561 RMS 0.005816982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010349202 RMS 0.003487259 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 -0.82773. Iteration 1 RMS(Cart)= 0.02909030 RMS(Int)= 0.00144391 Iteration 2 RMS(Cart)= 0.00165570 RMS(Int)= 0.00035659 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00035658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02690 0.00008 0.00075 0.00000 0.00075 2.02765 R2 2.03113 -0.00066 -0.00096 0.00000 -0.00096 2.03016 R3 2.64804 -0.01035 -0.03678 0.00000 -0.03678 2.61126 R4 2.03484 -0.00113 -0.00165 0.00000 -0.00165 2.03319 R5 2.64807 -0.01031 -0.03683 0.00000 -0.03683 2.61124 R6 2.02690 0.00009 0.00075 0.00000 0.00075 2.02765 R7 2.03113 -0.00065 -0.00096 0.00000 -0.00096 2.03016 A1 2.04239 0.00072 0.00398 0.00000 0.00467 2.04706 A2 2.11009 0.00080 0.01397 0.00000 0.01466 2.12476 A3 2.11616 -0.00078 -0.00591 0.00000 -0.00522 2.11095 A4 2.05483 0.00013 -0.00290 0.00000 -0.00275 2.05208 A5 2.16395 0.00018 0.01223 0.00000 0.01238 2.17633 A6 2.05484 0.00013 -0.00291 0.00000 -0.00277 2.05207 A7 2.10989 0.00082 0.01413 0.00000 0.01485 2.12474 A8 2.11596 -0.00076 -0.00574 0.00000 -0.00502 2.11094 A9 2.04216 0.00071 0.00416 0.00000 0.00488 2.04705 D1 -0.17335 0.00425 0.10505 0.00000 0.10504 -0.06831 D2 3.12017 0.00070 0.03437 0.00000 0.03436 -3.12865 D3 -3.12708 -0.00056 -0.05052 0.00000 -0.05051 3.10559 D4 0.16643 -0.00411 -0.12120 0.00000 -0.12119 0.04524 D5 -3.11786 -0.00077 -0.03602 0.00000 -0.03601 3.12931 D6 -0.16811 0.00417 0.12245 0.00000 0.12244 -0.04567 D7 0.17566 -0.00432 -0.10670 0.00000 -0.10669 0.06896 D8 3.12541 0.00062 0.05177 0.00000 0.05176 -3.10602 Item Value Threshold Converged? Maximum Force 0.010349 0.000450 NO RMS Force 0.003487 0.000300 NO Maximum Displacement 0.072025 0.001800 NO RMS Displacement 0.029735 0.001200 NO Predicted change in Energy=-1.419599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562412 0.519839 0.033421 2 1 0 -1.016619 0.547154 -0.889975 3 1 0 -2.634347 0.484820 -0.028887 4 6 0 -0.922859 0.565598 1.257472 5 1 0 0.153058 0.565088 1.257589 6 6 0 -1.562663 0.519696 2.481376 7 1 0 -1.017086 0.547501 3.404885 8 1 0 -2.634624 0.485060 2.543455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072985 0.000000 3 H 1.074316 1.833685 0.000000 4 C 1.381818 2.149572 2.142530 0.000000 5 H 2.107954 2.445505 3.071008 1.075918 0.000000 6 C 2.447954 3.415394 2.729678 1.381809 2.107940 7 H 3.415393 4.294860 3.796084 2.149555 2.445492 8 H 2.729674 3.796081 2.572343 2.142516 3.070998 6 7 8 6 C 0.000000 7 H 1.072985 0.000000 8 H 1.074316 1.833681 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 1.223979 -0.196076 0.005332 2 1 0 2.147432 0.350278 0.000011 3 1 0 1.286177 -1.268559 -0.002840 4 6 0 -0.000005 0.444926 -0.014633 5 1 0 -0.000011 1.519951 0.029200 6 6 0 -1.223975 -0.196080 0.005475 7 1 0 -2.147428 0.350269 -0.000336 8 1 0 -1.286165 -1.268560 -0.003081 --------------------------------------------------------------------- Rotational constants (GHZ): 55.4188405 10.4012779 8.7587753 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 65.2136315521 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) = -115.822727533 A.U. after 12 cycles Convg = 0.7534D-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 -0.004236513 0.002652076 -0.005371839 2 1 0.000070933 -0.000625707 0.000734989 3 1 0.000025210 -0.000084385 -0.000336772 4 6 0.008096536 -0.007032171 -0.000006633 5 1 0.000190934 0.003133066 -0.000000855 6 6 -0.004243883 0.002704520 0.005377463 7 1 0.000071708 -0.000646036 -0.000733807 8 1 0.000025074 -0.000101364 0.000337455 ------------------------------------------------------------------- Cartesian Forces: Max 0.008096536 RMS 0.003129709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006267068 RMS 0.001997837 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 0.35176 0.37230 0.37230 Eigenvalues --- 0.37251 0.37507 0.49752 RFO step: Lambda=-6.34520721D-04 EMin= 2.36824175D-03 Quartic linear search produced a step of -0.00089. Iteration 1 RMS(Cart)= 0.01202288 RMS(Int)= 0.00043949 Iteration 2 RMS(Cart)= 0.00040649 RMS(Int)= 0.00031790 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00031790 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 2.61126 0.00626 -0.00001 0.01342 0.01341 2.62467 R4 2.03319 0.00019 0.00000 -0.00056 -0.00056 2.03263 R5 2.61124 0.00627 -0.00001 0.01346 0.01345 2.62469 R6 2.02765 -0.00061 0.00000 -0.00125 -0.00125 2.02639 R7 2.03016 0.00000 0.00000 -0.00060 -0.00060 2.02956 A1 2.04706 0.00005 0.00000 0.00279 0.00262 2.04968 A2 2.12476 -0.00077 0.00000 -0.00509 -0.00526 2.11950 A3 2.11095 0.00074 0.00000 0.00323 0.00306 2.11401 A4 2.05208 0.00066 0.00000 0.00541 0.00455 2.05663 A5 2.17633 -0.00117 0.00000 -0.00554 -0.00640 2.16993 A6 2.05207 0.00067 0.00000 0.00542 0.00456 2.05663 A7 2.12474 -0.00076 0.00000 -0.00504 -0.00524 2.11951 A8 2.11094 0.00074 0.00000 0.00327 0.00307 2.11401 A9 2.04705 0.00005 0.00000 0.00281 0.00261 2.04966 D1 -0.06831 0.00171 0.00002 0.06972 0.06974 0.00143 D2 -3.12865 -0.00062 0.00001 -0.00967 -0.00967 -3.13832 D3 3.10559 0.00109 -0.00001 0.03410 0.03409 3.13969 D4 0.04524 -0.00123 -0.00002 -0.04529 -0.04532 -0.00007 D5 3.12931 0.00060 -0.00001 0.00889 0.00888 3.13819 D6 -0.04567 0.00124 0.00002 0.04643 0.04646 0.00079 D7 0.06896 -0.00172 -0.00002 -0.07051 -0.07053 -0.00156 D8 -3.10602 -0.00108 0.00001 -0.03296 -0.03295 -3.13897 Item Value Threshold Converged? Maximum Force 0.006267 0.000450 NO RMS Force 0.001998 0.000300 NO Maximum Displacement 0.035707 0.001800 NO RMS Displacement 0.011898 0.001200 NO Predicted change in Energy=-3.228303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564998 0.524690 0.029197 2 1 0 -1.017237 0.540046 -0.892536 3 1 0 -2.636610 0.488481 -0.032504 4 6 0 -0.916954 0.546703 1.257463 5 1 0 0.158113 0.581207 1.257573 6 6 0 -1.565273 0.525002 2.485603 7 1 0 -1.017716 0.540476 3.407457 8 1 0 -2.636877 0.488150 2.547082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072320 0.000000 3 H 1.073997 1.834307 0.000000 4 C 1.388914 2.152346 2.150492 0.000000 5 H 2.116888 2.450737 3.079508 1.075621 0.000000 6 C 2.456406 3.422337 2.736779 1.388927 2.116902 7 H 3.422340 4.299993 3.802217 2.152364 2.450762 8 H 2.736788 3.802223 2.579586 2.150507 3.079523 6 7 8 6 C 0.000000 7 H 1.072322 0.000000 8 H 1.073999 1.834302 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 1.228201 -0.198557 -0.000231 2 1 0 2.149994 0.349311 0.002517 3 1 0 1.289784 -1.270787 0.000380 4 6 0 0.000006 0.449996 -0.000603 5 1 0 0.000014 1.525616 0.000599 6 6 0 -1.228205 -0.198551 -0.000319 7 1 0 -2.149999 0.349319 0.002479 8 1 0 -1.289802 -1.270781 0.000946 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8106642 10.3404278 8.6992569 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 65.0113686833 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) = -115.823039084 A.U. after 12 cycles Convg = 0.3431D-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 0.000023406 -0.000101059 0.000309914 2 1 0.000027877 0.000076148 0.000078779 3 1 0.000020794 0.000049072 0.000023305 4 6 -0.000116545 -0.000099977 0.000006372 5 1 -0.000032341 0.000058516 0.000000830 6 6 0.000027369 -0.000137669 -0.000313685 7 1 0.000028419 0.000083917 -0.000080665 8 1 0.000021020 0.000071054 -0.000024849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313685 RMS 0.000109853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000406794 RMS 0.000133929 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 3.9121D-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 0.03202 Eigenvalues --- 0.11809 0.16000 0.16000 0.16000 0.16538 Eigenvalues --- 0.22367 0.28519 0.35158 0.37230 0.37230 Eigenvalues --- 0.37245 0.37584 0.49446 RFO step: Lambda=-2.26617657D-06 EMin= 2.36829711D-03 Quartic linear search produced a step of -0.00976. Iteration 1 RMS(Cart)= 0.00211480 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 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 2.62467 -0.00040 -0.00013 -0.00063 -0.00077 2.62390 R4 2.03263 -0.00003 0.00001 -0.00017 -0.00016 2.03247 R5 2.62469 -0.00041 -0.00013 -0.00066 -0.00079 2.62390 R6 2.02639 -0.00005 0.00001 -0.00016 -0.00015 2.02624 R7 2.02956 -0.00002 0.00001 -0.00015 -0.00014 2.02942 A1 2.04968 0.00006 -0.00003 0.00031 0.00029 2.04996 A2 2.11950 -0.00007 0.00005 -0.00031 -0.00026 2.11924 A3 2.11401 0.00002 -0.00003 0.00000 -0.00003 2.11397 A4 2.05663 0.00008 -0.00004 0.00037 0.00034 2.05696 A5 2.16993 -0.00016 0.00006 -0.00073 -0.00066 2.16927 A6 2.05663 0.00008 -0.00004 0.00036 0.00032 2.05696 A7 2.11951 -0.00008 0.00005 -0.00031 -0.00026 2.11924 A8 2.11401 0.00001 -0.00003 0.00000 -0.00004 2.11397 A9 2.04966 0.00006 -0.00003 0.00033 0.00030 2.04996 D1 0.00143 -0.00003 -0.00068 0.00053 -0.00015 0.00129 D2 -3.13832 -0.00010 0.00009 -0.00248 -0.00239 -3.14071 D3 3.13969 0.00008 -0.00033 -0.00118 -0.00152 3.13817 D4 -0.00007 0.00001 0.00044 -0.00420 -0.00376 -0.00383 D5 3.13819 0.00011 -0.00009 0.00513 0.00504 -3.13995 D6 0.00079 -0.00003 -0.00045 -0.00349 -0.00394 -0.00315 D7 -0.00156 0.00004 0.00069 0.00211 0.00280 0.00124 D8 -3.13897 -0.00010 0.00032 -0.00650 -0.00618 3.13804 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.005028 0.001800 NO RMS Displacement 0.002116 0.001200 NO Predicted change in Energy=-1.163527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565037 0.524838 0.029774 2 1 0 -1.017462 0.542707 -0.891932 3 1 0 -2.636513 0.486242 -0.031540 4 6 0 -0.916721 0.545119 1.257469 5 1 0 0.158224 0.580739 1.257585 6 6 0 -1.565232 0.522891 2.485023 7 1 0 -1.017882 0.541608 3.406847 8 1 0 -2.636930 0.490612 2.546109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072241 0.000000 3 H 1.073922 1.834336 0.000000 4 C 1.388509 2.151762 2.150045 0.000000 5 H 2.116666 2.450328 3.079176 1.075535 0.000000 6 C 2.455250 3.421151 2.735339 1.388507 2.116660 7 H 3.421152 4.298780 3.800729 2.151761 2.450323 8 H 2.735336 3.800726 2.577653 2.150043 3.079172 6 7 8 6 C 0.000000 7 H 1.072241 0.000000 8 H 1.073922 1.834335 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 -0.198611 -0.000553 2 1 0 2.149389 0.349159 -0.000025 3 1 0 1.288826 -1.270783 0.002708 4 6 0 -0.000001 0.450151 0.000117 5 1 0 -0.000005 1.525685 -0.000034 6 6 0 -1.227624 -0.198612 0.000507 7 1 0 -2.149390 0.349155 -0.000479 8 1 0 -1.288821 -1.270784 -0.002596 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7975527 10.3498269 8.7055777 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 65.0282973105 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) = -115.823039305 A.U. after 11 cycles Convg = 0.2337D-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 0.000009084 -0.000221291 -0.000009559 2 1 0.000012429 0.000050303 -0.000008408 3 1 -0.000030951 0.000111417 -0.000004153 4 6 -0.000004145 0.000032182 -0.000000566 5 1 0.000027390 -0.000006188 -0.000000505 6 6 -0.000006402 0.000202750 0.000010641 7 1 0.000016145 -0.000059113 0.000008259 8 1 -0.000023549 -0.000110060 0.000004290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221291 RMS 0.000072140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000103657 RMS 0.000046175 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= -2.21D-07 DEPred=-1.16D-06 R= 1.90D-01 Trust test= 1.90D-01 RLast= 1.06D-02 DXMaxT set to 3.91D-01 ITU= 0 1 0 0 -1 -1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00236 0.00487 0.01824 0.02514 0.03203 Eigenvalues --- 0.11646 0.16000 0.16000 0.16000 0.16336 Eigenvalues --- 0.21972 0.28519 0.35275 0.37230 0.37230 Eigenvalues --- 0.37242 0.37389 0.45310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.90610691D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55216 0.44784 Iteration 1 RMS(Cart)= 0.00581104 RMS(Int)= 0.00006661 Iteration 2 RMS(Cart)= 0.00005047 RMS(Int)= 0.00004171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004171 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02624 0.00001 0.00007 -0.00041 -0.00035 2.02590 R2 2.02942 0.00003 0.00006 -0.00036 -0.00030 2.02912 R3 2.62390 0.00002 0.00034 -0.00188 -0.00154 2.62237 R4 2.03247 0.00003 0.00007 -0.00042 -0.00035 2.03211 R5 2.62390 0.00003 0.00036 -0.00195 -0.00160 2.62230 R6 2.02624 0.00001 0.00007 -0.00042 -0.00035 2.02589 R7 2.02942 0.00003 0.00006 -0.00037 -0.00030 2.02912 A1 2.04996 0.00000 -0.00013 0.00089 0.00064 2.05060 A2 2.11924 -0.00001 0.00012 -0.00079 -0.00079 2.11845 A3 2.11397 0.00001 0.00001 0.00002 -0.00009 2.11389 A4 2.05696 -0.00001 -0.00015 0.00096 0.00081 2.05777 A5 2.16927 0.00001 0.00030 -0.00190 -0.00161 2.16765 A6 2.05696 -0.00001 -0.00015 0.00094 0.00079 2.05774 A7 2.11924 -0.00001 0.00012 -0.00084 -0.00073 2.11851 A8 2.11397 0.00001 0.00002 -0.00002 -0.00002 2.11395 A9 2.04996 0.00000 -0.00013 0.00089 0.00074 2.05070 D1 0.00129 -0.00005 0.00007 -0.01061 -0.01054 -0.00926 D2 -3.14071 -0.00004 0.00107 -0.01753 -0.01646 3.12602 D3 3.13817 0.00009 0.00068 0.01795 0.01863 -3.12638 D4 -0.00383 0.00010 0.00168 0.01104 0.01272 0.00889 D5 -3.13995 -0.00006 -0.00226 0.00323 0.00097 -3.13898 D6 -0.00315 0.00009 0.00177 0.01162 0.01339 0.01024 D7 0.00124 -0.00005 -0.00125 -0.00369 -0.00494 -0.00371 D8 3.13804 0.00010 0.00277 0.00471 0.00747 -3.13768 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.013558 0.001800 NO RMS Displacement 0.005817 0.001200 NO Predicted change in Energy=-3.072163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564930 0.517805 0.031019 2 1 0 -1.017849 0.545684 -0.890520 3 1 0 -2.636718 0.493417 -0.029378 4 6 0 -0.916115 0.541273 1.257473 5 1 0 0.158546 0.579741 1.257595 6 6 0 -1.565435 0.525530 2.483743 7 1 0 -1.018350 0.547356 3.405439 8 1 0 -2.636701 0.483949 2.543965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072058 0.000000 3 H 1.073765 1.834402 0.000000 4 C 1.387696 2.150405 2.149128 0.000000 5 H 2.116292 2.449379 3.078514 1.075349 0.000000 6 C 2.452736 3.418466 2.732116 1.387661 2.116244 7 H 3.418527 4.295959 3.797366 2.150406 2.449361 8 H 2.732167 3.797391 2.573361 2.149131 3.078527 6 7 8 6 C 0.000000 7 H 1.072054 0.000000 8 H 1.073762 1.834452 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 1.226379 -0.198781 0.002421 2 1 0 2.147957 0.348822 -0.009177 3 1 0 1.286651 -1.270802 -0.008022 4 6 0 -0.000010 0.450579 0.001926 5 1 0 -0.000028 1.525921 -0.001705 6 6 0 -1.226354 -0.198785 -0.001436 7 1 0 -2.147999 0.348813 -0.004069 8 1 0 -1.286674 -1.270829 0.005511 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7561600 10.3704793 8.7192244 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 65.0637747241 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 = 0.9744 S= 0.6065 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) = -115.823025866 A.U. after 11 cycles Convg = 0.7186D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9738 S= 0.6062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9738, 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 -0.000019094 0.000951854 -0.000666036 2 1 -0.000013723 -0.000422379 -0.000223977 3 1 -0.000117681 -0.000452488 -0.000063637 4 6 0.000140301 0.000398846 -0.000002622 5 1 0.000152219 -0.000179896 -0.000002090 6 6 0.000025387 -0.000523194 0.000673385 7 1 -0.000032306 0.000036890 0.000221018 8 1 -0.000135103 0.000190366 0.000063959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951854 RMS 0.000346011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000916713 RMS 0.000347356 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= 1.34D-05 DEPred=-3.07D-06 R=-4.37D+00 Trust test=-4.37D+00 RLast= 3.41D-02 DXMaxT set to 1.96D-01 ITU= -1 0 1 0 0 -1 -1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00239 0.01177 0.02390 0.02580 0.03099 Eigenvalues --- 0.11883 0.15999 0.16000 0.16000 0.16065 Eigenvalues --- 0.21625 0.28518 0.35492 0.37191 0.37230 Eigenvalues --- 0.37230 0.37323 0.46929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-7.54563568D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.13849 0.48521 0.37630 Iteration 1 RMS(Cart)= 0.00459188 RMS(Int)= 0.00003605 Iteration 2 RMS(Cart)= 0.00003659 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02590 0.00017 0.00035 0.00003 0.00038 2.02628 R2 2.02912 0.00013 0.00031 0.00006 0.00037 2.02949 R3 2.62237 0.00091 0.00161 -0.00005 0.00156 2.62393 R4 2.03211 0.00015 0.00036 0.00006 0.00042 2.03254 R5 2.62230 0.00092 0.00168 -0.00006 0.00162 2.62392 R6 2.02589 0.00017 0.00036 0.00002 0.00039 2.02628 R7 2.02912 0.00013 0.00031 0.00006 0.00037 2.02949 A1 2.05060 -0.00013 -0.00066 0.00003 -0.00062 2.04999 A2 2.11845 0.00016 0.00078 -0.00010 0.00069 2.11914 A3 2.11389 -0.00001 0.00009 0.00008 0.00017 2.11406 A4 2.05777 -0.00022 -0.00082 0.00000 -0.00083 2.05694 A5 2.16765 0.00044 0.00164 0.00001 0.00164 2.16930 A6 2.05774 -0.00022 -0.00080 0.00000 -0.00080 2.05694 A7 2.11851 0.00015 0.00073 -0.00010 0.00063 2.11914 A8 2.11395 -0.00002 0.00003 0.00007 0.00011 2.11406 A9 2.05070 -0.00013 -0.00075 0.00004 -0.00071 2.04999 D1 -0.00926 0.00025 0.00914 0.00233 0.01147 0.00221 D2 3.12602 0.00048 0.01508 0.00247 0.01755 -3.13962 D3 -3.12638 -0.00050 -0.01548 0.00169 -0.01379 -3.14018 D4 0.00889 -0.00028 -0.00954 0.00183 -0.00771 0.00118 D5 -3.13898 -0.00008 -0.00273 0.00253 -0.00021 -3.13919 D6 0.01024 -0.00028 -0.01005 0.00111 -0.00895 0.00129 D7 -0.00371 0.00014 0.00321 0.00267 0.00587 0.00217 D8 -3.13768 -0.00006 -0.00411 0.00125 -0.00287 -3.14054 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.012099 0.001800 NO RMS Displacement 0.004584 0.001200 NO Predicted change in Energy=-1.437019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565038 0.524207 0.029755 2 1 0 -1.017302 0.540730 -0.891903 3 1 0 -2.636694 0.490005 -0.031666 4 6 0 -0.916759 0.545189 1.257471 5 1 0 0.158222 0.580831 1.257586 6 6 0 -1.565272 0.523449 2.485044 7 1 0 -1.017845 0.543405 3.406816 8 1 0 -2.636865 0.486941 2.546234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072259 0.000000 3 H 1.073959 1.834396 0.000000 4 C 1.388521 2.151728 2.150138 0.000000 5 H 2.116695 2.450259 3.079281 1.075571 0.000000 6 C 2.455289 3.421160 2.735488 1.388516 2.116690 7 H 3.421159 4.298720 3.800879 2.151722 2.450249 8 H 2.735483 3.800876 2.577902 2.150132 3.079275 6 7 8 6 C 0.000000 7 H 1.072259 0.000000 8 H 1.073959 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 1.227645 -0.198615 -0.000221 2 1 0 2.149360 0.349272 0.001456 3 1 0 1.288954 -1.270822 -0.001404 4 6 0 -0.000003 0.450132 0.000060 5 1 0 -0.000005 1.525703 -0.000079 6 6 0 -1.227644 -0.198617 0.000234 7 1 0 -2.149358 0.349268 -0.001752 8 1 0 -1.288946 -1.270824 0.001343 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7960726 10.3494988 8.7053053 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 65.0272630380 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 = 0.9740 S= 0.6063 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823039867 A.U. after 11 cycles Convg = 0.6407D-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 0.000002092 -0.000061588 -0.000016719 2 1 -0.000001341 0.000046595 -0.000002286 3 1 0.000003699 -0.000026152 0.000002599 4 6 -0.000004328 0.000017537 -0.000002584 5 1 -0.000000265 -0.000008266 -0.000000333 6 6 -0.000003454 0.000065652 0.000018262 7 1 0.000001717 -0.000053828 0.000002995 8 1 0.000001880 0.000020051 -0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065652 RMS 0.000025278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050474 RMS 0.000020550 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 14 15 16 DE= -1.40D-05 DEPred=-1.44D-05 R= 9.74D-01 SS= 1.41D+00 RLast= 2.87D-02 DXNew= 3.2897D-01 8.6089D-02 Trust test= 9.74D-01 RLast= 2.87D-02 DXMaxT set to 1.96D-01 ITU= 1 -1 0 1 0 0 -1 -1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00757 0.01692 0.02498 0.02970 0.03323 Eigenvalues --- 0.11835 0.16000 0.16000 0.16000 0.16276 Eigenvalues --- 0.22260 0.28519 0.35387 0.37223 0.37230 Eigenvalues --- 0.37230 0.37490 0.50743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.02635108D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.11990 0.12077 0.41903 0.34029 Iteration 1 RMS(Cart)= 0.00118543 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02628 0.00000 -0.00002 0.00003 0.00001 2.02629 R2 2.02949 0.00000 -0.00005 0.00006 0.00001 2.02950 R3 2.62393 0.00001 0.00005 -0.00003 0.00003 2.62395 R4 2.03254 0.00000 -0.00005 0.00006 0.00001 2.03255 R5 2.62392 0.00002 0.00006 -0.00003 0.00003 2.62395 R6 2.02628 0.00000 -0.00002 0.00003 0.00001 2.02629 R7 2.02949 0.00000 -0.00005 0.00006 0.00001 2.02950 A1 2.04999 0.00000 -0.00004 0.00002 -0.00001 2.04997 A2 2.11914 0.00000 0.00008 -0.00008 0.00002 2.11916 A3 2.11406 0.00000 -0.00008 0.00006 0.00000 2.11406 A4 2.05694 -0.00001 0.00000 -0.00003 -0.00003 2.05692 A5 2.16930 0.00001 0.00000 0.00005 0.00005 2.16935 A6 2.05694 -0.00001 0.00000 -0.00002 -0.00003 2.05692 A7 2.11914 0.00000 0.00009 -0.00008 0.00002 2.11915 A8 2.11406 0.00000 -0.00006 0.00006 0.00000 2.11405 A9 2.04999 0.00000 -0.00004 0.00002 -0.00001 2.04998 D1 0.00221 -0.00004 -0.00204 -0.00024 -0.00228 -0.00007 D2 -3.13962 -0.00004 -0.00213 0.00011 -0.00203 3.14154 D3 -3.14018 -0.00003 -0.00149 0.00003 -0.00146 3.14155 D4 0.00118 -0.00002 -0.00159 0.00038 -0.00121 -0.00003 D5 -3.13919 -0.00005 -0.00227 -0.00026 -0.00253 3.14147 D6 0.00129 -0.00002 -0.00095 -0.00046 -0.00141 -0.00012 D7 0.00217 -0.00004 -0.00237 0.00009 -0.00228 -0.00011 D8 -3.14054 -0.00001 -0.00105 -0.00011 -0.00115 3.14149 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003194 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-3.846412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565021 0.523790 0.029725 2 1 0 -1.017324 0.541890 -0.891933 3 1 0 -2.636638 0.488315 -0.031720 4 6 0 -0.916785 0.545315 1.257470 5 1 0 0.158205 0.580854 1.257585 6 6 0 -1.565286 0.523954 2.485074 7 1 0 -1.017783 0.542013 3.406847 8 1 0 -2.636921 0.488626 2.546288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072265 0.000000 3 H 1.073964 1.834398 0.000000 4 C 1.388536 2.151756 2.150152 0.000000 5 H 2.116696 2.450268 3.079289 1.075577 0.000000 6 C 2.455350 3.421223 2.735566 1.388532 2.116693 7 H 3.421222 4.298781 3.800964 2.151751 2.450262 8 H 2.735562 3.800961 2.578009 2.150148 3.079284 6 7 8 6 C 0.000000 7 H 1.072265 0.000000 8 H 1.073963 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 1.227675 -0.198608 0.000011 2 1 0 2.149391 0.349291 -0.000045 3 1 0 1.289008 -1.270819 0.000062 4 6 0 -0.000002 0.450114 -0.000009 5 1 0 -0.000004 1.525691 -0.000015 6 6 0 -1.227674 -0.198610 -0.000003 7 1 0 -2.149390 0.349288 0.000094 8 1 0 -1.289001 -1.270821 -0.000092 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7978254 10.3490055 8.7049974 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 65.0265153375 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) = -115.823040109 A.U. after 9 cycles Convg = 0.2604D-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 -0.000003246 0.000002797 -0.000004141 2 1 0.000000243 -0.000001374 0.000003704 3 1 0.000005469 0.000001057 0.000003096 4 6 0.000000030 -0.000001216 -0.000001937 5 1 -0.000003734 -0.000001000 -0.000000193 6 6 -0.000004009 -0.000000400 0.000005208 7 1 -0.000000106 0.000002440 -0.000003155 8 1 0.000005353 -0.000002303 -0.000002583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000002971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005669 RMS 0.000002564 Search for a local minimum. Step number 17 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 16 17 DE= -2.43D-07 DEPred=-3.85D-07 R= 6.31D-01 Trust test= 6.31D-01 RLast= 5.27D-03 DXMaxT set to 1.96D-01 ITU= 0 1 -1 0 1 0 0 -1 -1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.01801 0.01877 0.02498 0.02977 0.03312 Eigenvalues --- 0.11822 0.15997 0.16000 0.16000 0.16074 Eigenvalues --- 0.22281 0.28518 0.35132 0.37206 0.37230 Eigenvalues --- 0.37230 0.37496 0.50837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.85736 0.05221 0.01357 0.04137 0.03549 Iteration 1 RMS(Cart)= 0.00005995 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02629 0.00000 0.00000 -0.00001 -0.00001 2.02628 R2 2.02950 -0.00001 -0.00001 -0.00001 -0.00002 2.02948 R3 2.62395 0.00000 0.00000 -0.00001 -0.00001 2.62395 R4 2.03255 0.00000 -0.00001 0.00000 -0.00001 2.03253 R5 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R6 2.02629 0.00000 0.00000 -0.00001 -0.00001 2.02628 R7 2.02950 -0.00001 -0.00001 -0.00001 -0.00002 2.02948 A1 2.04997 0.00000 0.00000 0.00003 0.00002 2.05000 A2 2.11916 0.00000 0.00001 -0.00001 -0.00001 2.11915 A3 2.11406 0.00000 -0.00001 -0.00001 -0.00002 2.11404 A4 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 A5 2.16935 0.00000 -0.00001 0.00001 0.00000 2.16935 A6 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 A7 2.11915 0.00000 0.00001 -0.00001 0.00000 2.11915 A8 2.11405 0.00000 -0.00001 -0.00001 -0.00002 2.11404 A9 2.04998 0.00000 0.00000 0.00002 0.00002 2.05000 D1 -0.00007 0.00000 0.00010 -0.00003 0.00007 0.00000 D2 3.14154 0.00000 0.00005 0.00001 0.00006 -3.14159 D3 3.14155 0.00000 0.00008 -0.00003 0.00004 3.14159 D4 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00000 D5 3.14147 0.00000 0.00013 -0.00001 0.00012 3.14159 D6 -0.00012 0.00000 0.00012 0.00000 0.00012 0.00000 D7 -0.00011 0.00000 0.00007 0.00003 0.00011 0.00000 D8 3.14149 0.00000 0.00007 0.00004 0.00011 -3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-8.765549D-10 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) 1.0723 -DE/DX = 0.0 ! ! R7 R(6,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4548 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4187 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1264 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8527 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.2946 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8527 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.4186 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1263 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4551 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0041 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0032 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9973 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.0019 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9929 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0068 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0062 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -180.0059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565021 0.523790 0.029725 2 1 0 -1.017324 0.541890 -0.891933 3 1 0 -2.636638 0.488315 -0.031720 4 6 0 -0.916785 0.545315 1.257470 5 1 0 0.158205 0.580854 1.257585 6 6 0 -1.565286 0.523954 2.485074 7 1 0 -1.017783 0.542013 3.406847 8 1 0 -2.636921 0.488626 2.546288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072265 0.000000 3 H 1.073964 1.834398 0.000000 4 C 1.388536 2.151756 2.150152 0.000000 5 H 2.116696 2.450268 3.079289 1.075577 0.000000 6 C 2.455350 3.421223 2.735566 1.388532 2.116693 7 H 3.421222 4.298781 3.800964 2.151751 2.450262 8 H 2.735562 3.800961 2.578009 2.150148 3.079284 6 7 8 6 C 0.000000 7 H 1.072265 0.000000 8 H 1.073963 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 1.227675 -0.198608 0.000011 2 1 0 2.149391 0.349291 -0.000045 3 1 0 1.289008 -1.270819 0.000062 4 6 0 -0.000002 0.450114 -0.000009 5 1 0 -0.000004 1.525691 -0.000015 6 6 0 -1.227674 -0.198610 -0.000003 7 1 0 -2.149390 0.349288 0.000094 8 1 0 -1.289001 -1.270821 -0.000092 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7978254 10.3490055 8.7049974 ********************************************************************** 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 -0.65682 -0.60321 -0.54000 -0.50761 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23152 0.28173 0.30866 0.32955 0.37780 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 1.30905 1.34489 1.38284 1.41030 Alpha virt. eigenvalues -- 1.56116 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 1.09279 1.10780 Beta virt. eigenvalues -- 1.11226 1.13331 1.31475 1.35479 1.38389 Beta virt. eigenvalues -- 1.41728 1.56675 1.61110 1.74686 1.86435 Beta virt. eigenvalues -- 2.06955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343578 0.389376 0.392800 0.386976 -0.036107 -0.089420 2 H 0.389376 0.463687 -0.020254 -0.045915 -0.001180 0.002233 3 H 0.392800 -0.020254 0.465839 -0.051644 0.001809 0.001490 4 C 0.386976 -0.045915 -0.051644 5.309728 0.398685 0.386977 5 H -0.036107 -0.001180 0.001809 0.398685 0.444020 -0.036107 6 C -0.089420 0.002233 0.001490 0.386977 -0.036107 5.343578 7 H 0.002233 -0.000043 0.000019 -0.045915 -0.001180 0.389377 8 H 0.001490 0.000019 0.001594 -0.051645 0.001809 0.392800 7 8 1 C 0.002233 0.001490 2 H -0.000043 0.000019 3 H 0.000019 0.001594 4 C -0.045915 -0.051645 5 H -0.001180 0.001809 6 C 0.389377 0.392800 7 H 0.463687 -0.020254 8 H -0.020254 0.465838 Mulliken atomic charges: 1 1 C -0.390927 2 H 0.212077 3 H 0.208348 4 C -0.287248 5 H 0.228252 6 C -0.390928 7 H 0.212077 8 H 0.208348 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029498 4 C -0.058996 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 1.159776 -0.018092 -0.018445 -0.008403 -0.004158 -0.030215 2 H -0.018092 -0.074774 0.002513 0.002571 0.000210 -0.000020 3 H -0.018445 0.002513 -0.072381 0.002703 -0.000001 0.000024 4 C -0.008403 0.002571 0.002703 -0.881514 0.015425 -0.008403 5 H -0.004158 0.000210 -0.000001 0.015425 0.050415 -0.004158 6 C -0.030215 -0.000020 0.000024 -0.008403 -0.004158 1.159768 7 H -0.000020 0.000005 -0.000010 0.002571 0.000210 -0.018092 8 H 0.000024 -0.000010 -0.000069 0.002703 -0.000001 -0.018445 7 8 1 C -0.000020 0.000024 2 H 0.000005 -0.000010 3 H -0.000010 -0.000069 4 C 0.002571 0.002703 5 H 0.000210 -0.000001 6 C -0.018092 -0.018445 7 H -0.074774 0.002513 8 H 0.002513 -0.072380 Mulliken atomic spin densities: 1 1 C 1.080467 2 H -0.087598 3 H -0.085665 4 C -0.872346 5 H 0.057943 6 C 1.080460 7 H -0.087597 8 H -0.085664 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7680 YY= -17.6636 ZZ= -22.3676 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4984 YY= 1.6028 ZZ= -3.1012 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4367 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.9623 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0199 YYZ= -0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9570 YYYY= -45.4750 ZZZZ= -23.3132 XXXY= 0.0000 XXXZ= -0.0013 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -34.6768 XXZZ= -35.6057 YYZZ= -13.2325 XXYZ= 0.0002 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 6.502651533749D+01 E-N=-5.939315649376D+02 KE= 1.727143598945D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61574 74.08245 69.25315 2 H(1) -0.02193 -98.03778 -34.98232 -32.70188 3 H(1) -0.02146 -95.93879 -34.23334 -32.00174 4 C(13) -0.16277 -182.98270 -65.29277 -61.03646 5 H(1) 0.01482 66.25679 23.64207 22.10089 6 C(13) 0.18468 207.61391 74.08180 69.25255 7 H(1) -0.02193 -98.03718 -34.98210 -32.70168 8 H(1) -0.02146 -95.93817 -34.23312 -32.00153 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367586 -0.365509 0.733096 2 Atom 0.032176 -0.022628 -0.009548 3 Atom -0.055477 0.067068 -0.011591 4 Atom 0.260060 0.218567 -0.478626 5 Atom 0.042089 -0.037913 -0.004176 6 Atom -0.367584 -0.365507 0.733091 7 Atom 0.032175 -0.022628 -0.009548 8 Atom -0.055476 0.067067 -0.011591 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014907 0.000009 0.000063 2 Atom 0.063090 -0.000005 -0.000001 3 Atom -0.003677 0.000001 -0.000003 4 Atom 0.000000 0.000002 -0.000007 5 Atom 0.000000 0.000001 0.000000 6 Atom -0.014907 0.000053 -0.000094 7 Atom -0.063090 -0.000008 0.000002 8 Atom 0.003677 0.000003 0.000006 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 0.0000 Bcc 0.7331 98.374 35.102 32.814 0.0000 0.0001 1.0000 Baa -0.0640 -34.153 -12.187 -11.392 -0.5485 0.8362 0.0000 2 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0001 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 0.5485 -0.0001 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 0.0300 0.0000 3 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 -0.0300 0.9996 0.0000 Baa -0.4786 -64.227 -22.918 -21.424 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2186 29.330 10.466 9.783 0.0000 1.0000 0.0000 Bcc 0.2601 34.898 12.452 11.641 1.0000 0.0000 0.0000 Baa -0.0379 -20.229 -7.218 -6.748 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 22.457 8.013 7.491 1.0000 0.0000 0.0000 Baa -0.3815 -51.192 -18.267 -17.076 0.7313 0.6821 0.0000 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 -0.0640 -34.153 -12.187 -11.392 0.5485 0.8362 0.0000 7 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0001 -0.0001 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 -0.5485 -0.0001 Baa -0.0556 -29.658 -10.583 -9.893 0.9996 -0.0300 -0.0001 8 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 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-105|FOpt|UHF|3-21G|C3H5(2)|SL2810|27-Nov-2012|0||# opt h f/3-21g geom=connectivity||CH2CHCH2 Optimisation||0,2|C,-1.5650206087, 0.5237896939,0.0297245075|H,-1.017323607,0.5418895921,-0.8919333959|H, -2.6366379182,0.4883145109,-0.0317204058|C,-0.9167849632,0.5453151417, 1.2574701228|H,0.158204828,0.5808535151,1.257585089|C,-1.5652861217,0. 5239541622,2.4850742347|H,-1.0177826098,0.5420131978,3.4068473083|H,-2 .6369211093,0.4886255763,2.5462884994||Version=EM64W-G09RevC.01|State= 2-A|HF=-115.8230401|S2=0.974647|S2-1=0.|S2A=0.758973|RMSD=2.604e-009|R MSF=2.971e-006|Dipole=0.0114667,0.0003807,0.0000009|Quadrupole=1.18785 7,-2.3018636,1.1140066,0.1154406,0.0000111,0.0001112|PG=C01 [X(C3H5)]| |@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 12:57:33 2012.