Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Allyl2_op t_HF.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 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; ------------- Allyl2_opt_HF ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -2.12587 -3.65328 0.8713 H -1.55118 -3.77876 1.7651 H -3.1944 -3.69128 0.91253 C -1.5004 -3.44624 -0.31297 H -2.0751 -3.32076 -1.20678 C 0.03748 -3.39154 -0.37232 H 0.61455 -3.4392 0.52746 H 0.53423 -3.15216 -1.28929 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.3043 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.3043 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.7005 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -4.824 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -175.176 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 175.176 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 4.824 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125870 -3.653283 0.871297 2 1 0 -1.551178 -3.778756 1.765101 3 1 0 -3.194400 -3.691283 0.912533 4 6 0 -1.500404 -3.446237 -0.312971 5 1 0 -2.075096 -3.320765 -1.206776 6 6 0 0.037479 -3.391544 -0.372321 7 1 0 0.614555 -3.439199 0.527464 8 1 0 0.534235 -3.152164 -1.289290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.770195 2.517428 3.836660 2.275837 3.202473 8 H 3.463440 3.751115 4.363644 2.275837 2.616074 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.841041 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 -1.217146 -0.246835 0.001790 2 1 0 -1.153413 -1.314894 -0.007672 3 1 0 -2.173980 0.231931 0.014118 4 6 0 -0.085998 0.499527 -0.001842 5 1 0 -0.149732 1.567585 0.007618 6 6 0 1.291127 -0.189539 -0.019584 7 1 0 1.362673 -1.254965 0.048602 8 1 0 2.186556 0.391427 0.055151 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6566027 9.9686785 8.3046378 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.6640812066 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.23D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=1328969. 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. SCF Done: E(UHF) = -115.810044562 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0035 = 0.0000 = 0.0000 = 0.5000 = 0.9965 S= 0.6165 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9965, after 0.7621 ********************************************************************** 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 -- -11.18518 -11.17504 -11.16931 -1.05755 -0.93592 Alpha occ. eigenvalues -- -0.75918 -0.65012 -0.59389 -0.54245 -0.50432 Alpha occ. eigenvalues -- -0.44810 -0.34221 Alpha virt. eigenvalues -- 0.22073 0.28404 0.30769 0.32495 0.37146 Alpha virt. eigenvalues -- 0.38168 0.49951 0.56429 0.85714 0.94173 Alpha virt. eigenvalues -- 0.94460 0.97194 1.00264 1.09117 1.11796 Alpha virt. eigenvalues -- 1.13811 1.31268 1.35115 1.37246 1.40797 Alpha virt. eigenvalues -- 1.52488 1.60875 1.73649 1.81496 2.05786 Beta occ. eigenvalues -- -11.19103 -11.16183 -11.15246 -1.04529 -0.85393 Beta occ. eigenvalues -- -0.75395 -0.64148 -0.58340 -0.53453 -0.49683 Beta occ. eigenvalues -- -0.40110 Beta virt. eigenvalues -- 0.13640 0.25367 0.29270 0.31475 0.34450 Beta virt. eigenvalues -- 0.37699 0.39018 0.50128 0.56812 0.86233 Beta virt. eigenvalues -- 0.94363 0.98593 1.00481 1.09727 1.10197 Beta virt. eigenvalues -- 1.11330 1.14240 1.31635 1.36034 1.37784 Beta virt. eigenvalues -- 1.41335 1.52948 1.61069 1.74738 1.85568 Beta virt. eigenvalues -- 2.05351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327639 0.397082 0.392220 0.406468 -0.041011 -0.086185 2 H 0.397082 0.457504 -0.017413 -0.052842 0.001898 -0.000558 3 H 0.392220 -0.017413 0.461132 -0.050609 -0.001166 0.002252 4 C 0.406468 -0.052842 -0.050609 5.291562 0.397523 0.366831 5 H -0.041011 0.001898 -0.001166 0.397523 0.437086 -0.024050 6 C -0.086185 -0.000558 0.002252 0.366831 -0.024050 5.371179 7 H 0.002337 0.001453 0.000000 -0.040366 0.000994 0.382473 8 H 0.001945 0.000056 -0.000037 -0.037146 -0.000014 0.377551 7 8 1 C 0.002337 0.001945 2 H 0.001453 0.000056 3 H 0.000000 -0.000037 4 C -0.040366 -0.037146 5 H 0.000994 -0.000014 6 C 0.382473 0.377551 7 H 0.467414 -0.022629 8 H -0.022629 0.472374 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.000218 -0.016592 -0.016298 0.002814 -0.003830 -0.025896 2 H -0.016592 -0.062802 0.001950 0.003098 -0.000007 -0.000176 3 H -0.016298 0.001950 -0.065902 0.003556 0.000205 0.000033 4 C 0.002814 0.003098 0.003556 -0.917301 0.015747 -0.011107 5 H -0.003830 -0.000007 0.000205 0.015747 0.050464 -0.003391 6 C -0.025896 -0.000176 0.000033 -0.011107 -0.003391 1.332776 7 H 0.000324 -0.000043 -0.000010 0.002506 -0.000011 -0.022734 8 H -0.000016 -0.000015 0.000004 0.003081 0.000123 -0.022253 7 8 1 C 0.000324 -0.000016 2 H -0.000043 -0.000015 3 H -0.000010 0.000004 4 C 0.002506 0.003081 5 H -0.000011 0.000123 6 C -0.022734 -0.022253 7 H -0.082239 0.003315 8 H 0.003315 -0.083973 Mulliken charges and spin densities: 1 2 1 C -0.400494 0.940724 2 H 0.212820 -0.074588 3 H 0.213622 -0.076461 4 C -0.281419 -0.897606 5 H 0.228740 0.059301 6 C -0.389493 1.247255 7 H 0.208324 -0.098891 8 H 0.207900 -0.099734 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.025948 0.789675 4 C -0.052679 -0.838305 6 C 0.026731 1.048630 Electronic spatial extent (au): = 184.8401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0022 Y= 0.0332 Z= 0.1182 Tot= 0.1228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8757 YY= -17.5014 ZZ= -22.5206 XY= -0.1798 XZ= 0.1934 YZ= -0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4235 YY= 1.7978 ZZ= -3.2214 XY= -0.1798 XZ= 0.1934 YZ= -0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2376 YYY= -0.3380 ZZZ= 0.1625 XYY= -0.0178 XXY= 0.9827 XXZ= 0.4949 XZZ= -0.1013 YZZ= -0.0035 YYZ= 0.1527 XYZ= -0.0724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.2530 YYYY= -47.0615 ZZZZ= -23.5879 XXXY= -0.0106 XXXZ= 0.8836 YYYX= -0.7354 YYYZ= -0.0821 ZZZX= 0.2396 ZZZY= -0.0217 XXYY= -36.2610 XXZZ= -36.7196 YYZZ= -13.7194 XXYZ= 0.0205 YYXZ= 0.2178 ZZXY= 0.0090 N-N= 6.366408120661D+01 E-N=-3.961734596187D+02 KE= 1.154043124405D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.15785 177.44905 63.31823 59.19063 2 H(1) -0.01892 -84.54882 -30.16912 -28.20245 3 H(1) -0.01936 -86.52917 -30.87576 -28.86303 4 C(13) -0.17738 -199.41441 -71.15602 -66.51749 5 H(1) 0.01500 67.06475 23.93037 22.37039 6 C(13) 0.23300 261.93854 93.46618 87.37329 7 H(1) -0.02455 -109.73403 -39.15583 -36.60333 8 H(1) -0.02472 -110.49608 -39.42775 -36.85753 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.309945 -0.317178 0.627123 2 Atom -0.043102 0.053329 -0.010227 3 Atom 0.033309 -0.025808 -0.007501 4 Atom 0.243934 0.239368 -0.483302 5 Atom 0.043322 -0.041454 -0.001868 6 Atom -0.410593 -0.426922 0.837515 7 Atom -0.067070 0.081012 -0.013942 8 Atom 0.033640 -0.021502 -0.012138 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.017822 0.010146 -0.006545 2 Atom -0.010092 -0.000029 0.000660 3 Atom -0.051837 -0.000923 0.000476 4 Atom 0.018637 -0.006084 0.006153 5 Atom 0.003331 -0.000610 -0.000057 6 Atom 0.001019 -0.042099 0.014541 7 Atom -0.006654 -0.001312 -0.007992 8 Atom 0.075589 0.006399 0.006185 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3317 -44.518 -15.885 -14.849 0.6333 0.7739 -0.0014 1 C(13) Bbb -0.2955 -39.658 -14.151 -13.228 0.7739 -0.6332 -0.0130 Bcc 0.6273 84.175 30.036 28.078 0.0110 -0.0071 0.9999 Baa -0.0441 -23.555 -8.405 -7.857 0.9947 0.1030 -0.0011 2 H(1) Bbb -0.0102 -5.460 -1.948 -1.821 0.0022 -0.0100 0.9999 Bcc 0.0544 29.015 10.353 9.678 -0.1030 0.9946 0.0102 Baa -0.0559 -29.837 -10.647 -9.953 0.5023 0.8647 0.0011 3 H(1) Bbb -0.0075 -4.010 -1.431 -1.338 0.0121 -0.0083 0.9999 Bcc 0.0634 33.847 12.078 11.290 0.8646 -0.5023 -0.0146 Baa -0.4834 -64.869 -23.147 -21.638 0.0086 -0.0087 0.9999 4 C(13) Bbb 0.2230 29.922 10.677 9.981 -0.6626 0.7489 0.0122 Bcc 0.2604 34.947 12.470 11.657 0.7490 0.6626 -0.0006 Baa -0.0416 -22.188 -7.917 -7.401 -0.0392 0.9992 0.0008 5 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 0.0135 -0.0003 0.9999 Bcc 0.0435 23.189 8.274 7.735 0.9991 0.0392 -0.0135 Baa -0.4272 -57.331 -20.457 -19.124 -0.0981 0.9951 -0.0147 6 C(13) Bbb -0.4119 -55.268 -19.721 -18.435 0.9946 0.0985 0.0324 Bcc 0.8391 112.599 40.178 37.559 -0.0337 0.0115 0.9994 Baa -0.0674 -35.973 -12.836 -11.999 0.9984 0.0464 0.0314 7 H(1) Bbb -0.0145 -7.760 -2.769 -2.589 -0.0351 0.0809 0.9961 Bcc 0.0820 43.733 15.605 14.588 -0.0437 0.9956 -0.0824 Baa -0.0744 -39.709 -14.169 -13.245 -0.5721 0.8198 -0.0226 8 H(1) Bbb -0.0129 -6.874 -2.453 -2.293 -0.0851 -0.0319 0.9959 Bcc 0.0873 46.583 16.622 15.538 0.8157 0.5717 0.0880 --------------------------------------------------------------------------------- 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 -0.003892102 -0.000096371 -0.001385802 2 1 -0.003137286 -0.000768415 0.004363227 3 1 -0.001873163 -0.000973375 0.005361754 4 6 0.074356915 0.001789813 0.001925839 5 1 0.003828130 0.000405877 -0.004434575 6 6 -0.068179491 0.002996078 -0.006634379 7 1 -0.001379829 -0.002092083 0.002823221 8 1 0.000276825 -0.001261524 -0.002019285 ------------------------------------------------------------------- Cartesian Forces: Max 0.074356915 RMS 0.020788151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068975284 RMS 0.014759709 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 0.00345 0.01459 0.02681 0.02681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 RFO step: Lambda=-1.78750629D-02 EMin= 2.36824111D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05958154 RMS(Int)= 0.00597907 Iteration 2 RMS(Cart)= 0.00859102 RMS(Int)= 0.00082384 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00082381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00205 0.00000 0.00525 0.00525 2.02726 R2 2.02201 0.00211 0.00000 0.00541 0.00541 2.02742 R3 2.56096 0.01168 0.00000 0.02096 0.02096 2.58191 R4 2.02201 0.00170 0.00000 0.00435 0.00435 2.02635 R5 2.91018 -0.06898 0.00000 -0.22759 -0.22759 2.68259 R6 2.02201 0.00172 0.00000 0.00442 0.00442 2.02642 R7 2.02201 0.00158 0.00000 0.00404 0.00404 2.02605 A1 2.09440 -0.00700 0.00000 -0.03936 -0.03936 2.05503 A2 2.09440 0.00316 0.00000 0.01778 0.01778 2.11218 A3 2.09440 0.00384 0.00000 0.02158 0.02158 2.11598 A4 2.09440 0.00062 0.00000 0.01063 0.01061 2.10500 A5 2.09440 0.01011 0.00000 0.04249 0.04248 2.13687 A6 2.09440 -0.01072 0.00000 -0.05312 -0.05313 2.04126 A7 2.09971 -0.00331 0.00000 -0.01316 -0.01549 2.08422 A8 2.09971 0.00125 0.00000 0.01244 0.01011 2.10982 A9 2.07171 0.00242 0.00000 0.01910 0.01677 2.08849 D1 3.14159 -0.00015 0.00000 -0.00490 -0.00499 3.13660 D2 0.00000 0.00019 0.00000 0.00563 0.00572 0.00572 D3 0.00000 -0.00012 0.00000 -0.00403 -0.00412 -0.00412 D4 3.14159 0.00023 0.00000 0.00651 0.00660 -3.13500 D5 -0.08419 0.00126 0.00000 0.06179 0.06192 -0.02228 D6 -3.05740 -0.00150 0.00000 -0.06728 -0.06722 -3.12462 D7 3.05740 0.00160 0.00000 0.07232 0.07226 3.12966 D8 0.08419 -0.00115 0.00000 -0.05674 -0.05688 0.02732 Item Value Threshold Converged? Maximum Force 0.068975 0.000450 NO RMS Force 0.014760 0.000300 NO Maximum Displacement 0.177455 0.001800 NO RMS Displacement 0.065924 0.001200 NO Predicted change in Energy=-9.630802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101872 -3.651456 0.873989 2 1 0 -1.566661 -3.774426 1.795555 3 1 0 -3.172751 -3.707724 0.907001 4 6 0 -1.439800 -3.431739 -0.300803 5 1 0 -1.981191 -3.314285 -1.218914 6 6 0 -0.023971 -3.360464 -0.375007 7 1 0 0.556169 -3.461638 0.521156 8 1 0 0.469397 -3.171498 -1.307939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072780 0.000000 3 H 1.072864 1.836710 0.000000 4 C 1.366290 2.127967 2.130276 0.000000 5 H 2.123320 3.077431 2.468628 1.072300 0.000000 6 C 2.441791 2.694921 3.417448 1.419563 2.131905 7 H 2.688067 2.495663 3.756898 2.158796 3.080219 8 H 3.406258 3.760416 4.296363 2.174185 2.456358 6 7 8 6 C 0.000000 7 H 1.072337 0.000000 8 H 1.072139 1.853995 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 -1.211305 -0.206339 0.000321 2 1 0 -1.240049 -1.278733 -0.000648 3 1 0 -2.147097 0.318379 -0.000604 4 6 0 -0.021951 0.466108 0.001663 5 1 0 -0.000899 1.538195 -0.001980 6 6 0 1.230477 -0.202128 -0.004998 7 1 0 1.255589 -1.274074 0.009465 8 1 0 2.149129 0.350389 0.011850 --------------------------------------------------------------------- Rotational constants (GHZ): 53.1965549 10.4802639 8.7555250 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0498759772 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.09D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Allyl2_opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.000047 -0.000035 0.018612 Ang= -2.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9847 S= 0.6112 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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. SCF Done: E(UHF) = -115.821869372 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9752 S= 0.6069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9752, after 0.7591 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 -0.011468209 -0.001585321 0.007145822 2 1 -0.000363756 -0.000134626 0.000918116 3 1 0.000156231 -0.000187599 0.001510079 4 6 0.030582982 0.001681080 -0.009205004 5 1 -0.003616282 0.000079316 0.000161833 6 6 -0.020433584 0.001042177 -0.000653587 7 1 0.003303785 -0.000180948 -0.001193009 8 1 0.001838834 -0.000714079 0.001315750 ------------------------------------------------------------------- Cartesian Forces: Max 0.030582982 RMS 0.008320292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015215610 RMS 0.004776263 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= -1.18D-02 DEPred=-9.63D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.3231D-01 Trust test= 1.23D+00 RLast= 2.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00250 0.01504 0.02681 0.02681 Eigenvalues --- 0.15255 0.16000 0.16000 0.16000 0.16584 Eigenvalues --- 0.20015 0.25652 0.37208 0.37230 0.37230 Eigenvalues --- 0.37230 0.37286 0.54243 RFO step: Lambda=-1.85781543D-03 EMin= 2.36831702D-03 Quartic linear search produced a step of 0.20024. Iteration 1 RMS(Cart)= 0.05448308 RMS(Int)= 0.00749187 Iteration 2 RMS(Cart)= 0.00542778 RMS(Int)= 0.00536970 Iteration 3 RMS(Cart)= 0.00002342 RMS(Int)= 0.00536965 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00536965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02726 0.00062 0.00105 0.00128 0.00233 2.02959 R2 2.02742 -0.00010 0.00108 -0.00107 0.00001 2.02743 R3 2.58191 0.01420 0.00420 0.02907 0.03327 2.61518 R4 2.02635 0.00170 0.00087 0.00486 0.00573 2.03208 R5 2.68259 -0.01522 -0.04557 -0.02849 -0.07406 2.60853 R6 2.02642 0.00081 0.00088 0.00199 0.00287 2.02930 R7 2.02605 -0.00042 0.00081 -0.00193 -0.00112 2.02493 A1 2.05503 -0.00156 -0.00788 -0.00327 -0.01115 2.04388 A2 2.11218 0.00002 0.00356 -0.00361 -0.00005 2.11213 A3 2.11598 0.00154 0.00432 0.00688 0.01120 2.12718 A4 2.10500 -0.00636 0.00212 -0.04395 -0.04194 2.06306 A5 2.13687 0.00627 0.00851 0.02663 0.03502 2.17189 A6 2.04126 0.00009 -0.01064 0.01760 0.00684 2.04810 A7 2.08422 0.00306 -0.00310 0.02280 0.00507 2.08929 A8 2.10982 0.00079 0.00202 0.00049 -0.01211 2.09771 A9 2.08849 -0.00381 0.00336 -0.03516 -0.04737 2.04111 D1 3.13660 0.00016 -0.00100 0.01645 0.01524 -3.13134 D2 0.00572 -0.00011 0.00115 -0.01484 -0.01348 -0.00776 D3 -0.00412 0.00009 -0.00082 0.01294 0.01190 0.00779 D4 -3.13500 -0.00017 0.00132 -0.01836 -0.01682 3.13137 D5 -0.02228 0.00060 0.01240 -0.17981 -0.16488 -0.18716 D6 -3.12462 -0.00043 -0.01346 0.17239 0.15683 -2.96779 D7 3.12966 0.00039 0.01447 -0.20967 -0.19310 2.93656 D8 0.02732 -0.00064 -0.01139 0.14253 0.12861 0.15593 Item Value Threshold Converged? Maximum Force 0.015216 0.000450 NO RMS Force 0.004776 0.000300 NO Maximum Displacement 0.151498 0.001800 NO RMS Displacement 0.055014 0.001200 NO Predicted change in Energy=-8.258462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106222 -3.656727 0.877663 2 1 0 -1.593826 -3.806307 1.809639 3 1 0 -3.178777 -3.659930 0.903499 4 6 0 -1.404075 -3.466138 -0.299550 5 1 0 -1.962802 -3.311028 -1.205146 6 6 0 -0.027025 -3.440633 -0.391802 7 1 0 0.565628 -3.400786 0.502817 8 1 0 0.446419 -3.131681 -1.302083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074012 0.000000 3 H 1.072870 1.831552 0.000000 4 C 1.383895 2.144853 2.152777 0.000000 5 H 2.116169 3.077397 2.459007 1.075333 0.000000 6 C 2.445670 2.726706 3.414592 1.380373 2.103701 7 H 2.710129 2.556456 3.774687 2.127861 3.052565 8 H 3.397490 3.781604 4.276176 2.131024 2.417831 6 7 8 6 C 0.000000 7 H 1.073857 0.000000 8 H 1.071546 1.828741 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 -1.222765 -0.193757 0.003559 2 1 0 -1.287933 -1.265521 -0.020488 3 1 0 -2.146101 0.351456 0.038824 4 6 0 0.004070 0.446485 -0.007892 5 1 0 0.016846 1.521173 0.027082 6 6 0 1.222488 -0.201430 -0.040922 7 1 0 1.264982 -1.263204 0.113995 8 1 0 2.129446 0.348314 0.112115 --------------------------------------------------------------------- Rotational constants (GHZ): 55.0891548 10.4374092 8.7887501 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.2599772713 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.10D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Allyl2_opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000164 -0.000020 0.004344 Ang= 0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9726 S= 0.6057 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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. SCF Done: E(UHF) = -115.820790274 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.9729 S= 0.6059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9729, after 0.7586 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 -0.002395954 -0.001036729 0.003385077 2 1 0.000218583 -0.000051138 0.000092046 3 1 0.000442877 -0.000055879 -0.000753573 4 6 -0.008402419 -0.001143583 -0.003592060 5 1 -0.001545406 -0.001973478 0.000012536 6 6 0.006311510 0.016445083 0.003369356 7 1 0.002912081 -0.006776723 -0.000525983 8 1 0.002458729 -0.005407553 -0.001987399 ------------------------------------------------------------------- Cartesian Forces: Max 0.016445083 RMS 0.004680369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011675721 RMS 0.003649396 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 1 3 2 DE= 1.08D-03 DEPred=-8.26D-04 R=-1.31D+00 Trust test=-1.31D+00 RLast= 3.45D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.01362 0.01907 0.02681 0.02684 Eigenvalues --- 0.11235 0.16000 0.16000 0.16088 0.16136 Eigenvalues --- 0.20742 0.30402 0.37195 0.37230 0.37230 Eigenvalues --- 0.37269 0.37354 0.50052 RFO step: Lambda=-3.38373701D-03 EMin= 2.38795493D-03 Quartic linear search produced a step of -0.65838. Iteration 1 RMS(Cart)= 0.06515907 RMS(Int)= 0.02838513 Iteration 2 RMS(Cart)= 0.02144251 RMS(Int)= 0.01004554 Iteration 3 RMS(Cart)= 0.00078621 RMS(Int)= 0.01000174 Iteration 4 RMS(Cart)= 0.00000932 RMS(Int)= 0.01000173 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.01000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 0.00019 -0.00153 0.00374 0.00221 2.03180 R2 2.02743 -0.00046 -0.00001 -0.00082 -0.00083 2.02661 R3 2.61518 0.00335 -0.02190 0.05590 0.03399 2.64917 R4 2.03208 0.00051 -0.00377 0.00973 0.00596 2.03804 R5 2.60853 0.01168 0.04876 -0.09249 -0.04374 2.56479 R6 2.02930 0.00092 -0.00189 0.00552 0.00363 2.03293 R7 2.02493 0.00122 0.00074 -0.00064 0.00009 2.02502 A1 2.04388 0.00059 0.00734 -0.01572 -0.00837 2.03551 A2 2.11213 0.00029 0.00003 0.00031 0.00035 2.11247 A3 2.12718 -0.00088 -0.00738 0.01540 0.00803 2.13520 A4 2.06306 -0.00144 0.02761 -0.07213 -0.04446 2.01860 A5 2.17189 -0.00016 -0.02306 0.05524 0.03223 2.20412 A6 2.04810 0.00162 -0.00450 0.01680 0.01235 2.06045 A7 2.08929 0.00353 -0.00334 0.07490 0.04342 2.13271 A8 2.09771 0.00241 0.00797 0.04335 0.02318 2.12089 A9 2.04111 -0.00211 0.03119 -0.02271 -0.01992 2.02120 D1 -3.13134 -0.00070 -0.01004 0.00414 -0.00568 -3.13702 D2 -0.00776 0.00064 0.00888 -0.00213 0.00653 -0.00123 D3 0.00779 -0.00052 -0.00784 0.00179 -0.00582 0.00196 D4 3.13137 0.00082 0.01108 -0.00447 0.00638 3.13775 D5 -0.18716 0.00567 0.10855 0.17216 0.27886 0.09171 D6 -2.96779 -0.00600 -0.10325 -0.12490 -0.22673 3.08866 D7 2.93656 0.00697 0.12713 0.16510 0.29081 -3.05581 D8 0.15593 -0.00469 -0.08467 -0.13197 -0.21478 -0.05886 Item Value Threshold Converged? Maximum Force 0.011676 0.000450 NO RMS Force 0.003649 0.000300 NO Maximum Displacement 0.237947 0.001800 NO RMS Displacement 0.078222 0.001200 NO Predicted change in Energy=-2.957867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120928 -3.654660 0.884643 2 1 0 -1.630537 -3.767533 1.834796 3 1 0 -3.190986 -3.726000 0.884574 4 6 0 -1.384726 -3.423256 -0.285713 5 1 0 -1.964450 -3.319240 -1.189167 6 6 0 -0.034950 -3.314717 -0.377337 7 1 0 0.612171 -3.483498 0.465306 8 1 0 0.453726 -3.184328 -1.322065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075181 0.000000 3 H 1.072433 1.827470 0.000000 4 C 1.401883 2.162292 2.173431 0.000000 5 H 2.106580 3.075193 2.443408 1.078484 0.000000 6 C 2.461597 2.764864 3.423761 1.357229 2.093337 7 H 2.770373 2.643088 3.833874 2.134304 3.066470 8 H 3.423392 3.827538 4.294949 2.123915 2.425580 6 7 8 6 C 0.000000 7 H 1.075779 0.000000 8 H 1.071595 1.819149 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 -1.238642 -0.188062 -0.000829 2 1 0 -1.328960 -1.259365 0.012036 3 1 0 -2.153575 0.371311 -0.011476 4 6 0 0.019000 0.431303 -0.000380 5 1 0 0.008442 1.509697 -0.009549 6 6 0 1.222883 -0.195151 0.016713 7 1 0 1.313361 -1.264951 -0.051406 8 1 0 2.141290 0.354766 -0.032628 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8323267 10.2758430 8.7044327 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.1809607696 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.08D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Allyl2_opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000025 0.000056 0.005271 Ang= -0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000047 0.000959 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9712 S= 0.6051 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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. SCF Done: E(UHF) = -115.821672229 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.9639 S= 0.6018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9639, after 0.7583 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 0.007278028 0.000244770 0.001100246 2 1 0.000527031 0.000032363 -0.000641934 3 1 0.000417616 0.000431646 -0.002645072 4 6 -0.033367667 -0.000821392 0.001663581 5 1 0.002106914 0.000699968 0.000061778 6 6 0.025753980 -0.006087381 0.000387722 7 1 -0.002089652 0.003012664 0.001213026 8 1 -0.000626250 0.002487362 -0.001139346 ------------------------------------------------------------------- Cartesian Forces: Max 0.033367667 RMS 0.008914711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022833448 RMS 0.005313291 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 1 3 4 2 DE= 1.97D-04 DEPred=-2.96D-03 R=-6.67D-02 Trust test=-6.67D-02 RLast= 2.72D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51107. Iteration 1 RMS(Cart)= 0.02869328 RMS(Int)= 0.00093343 Iteration 2 RMS(Cart)= 0.00075268 RMS(Int)= 0.00039880 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00039880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03180 -0.00033 -0.00232 0.00000 -0.00232 2.02948 R2 2.02661 -0.00045 0.00042 0.00000 0.00042 2.02702 R3 2.64917 -0.00626 -0.03437 0.00000 -0.03437 2.61480 R4 2.03804 -0.00112 -0.00597 0.00000 -0.00597 2.03207 R5 2.56479 0.02283 0.06020 0.00000 0.06020 2.62499 R6 2.03293 -0.00078 -0.00332 0.00000 -0.00332 2.02960 R7 2.02502 0.00102 0.00053 0.00000 0.00053 2.02555 A1 2.03551 0.00232 0.00998 0.00000 0.00998 2.04549 A2 2.11247 0.00078 -0.00015 0.00000 -0.00015 2.11232 A3 2.13520 -0.00310 -0.00983 0.00000 -0.00983 2.12538 A4 2.01860 0.00508 0.04416 0.00000 0.04417 2.06277 A5 2.20412 -0.00641 -0.03437 0.00000 -0.03436 2.16976 A6 2.06045 0.00133 -0.00981 0.00000 -0.00980 2.05065 A7 2.13271 -0.00154 -0.02478 0.00000 -0.02366 2.10905 A8 2.12089 -0.00002 -0.00566 0.00000 -0.00454 2.11636 A9 2.02120 0.00209 0.03439 0.00000 0.03551 2.05671 D1 -3.13702 -0.00001 -0.00489 0.00000 -0.00483 3.14133 D2 -0.00123 -0.00016 0.00355 0.00000 0.00349 0.00226 D3 0.00196 0.00008 -0.00311 0.00000 -0.00305 -0.00109 D4 3.13775 -0.00007 0.00534 0.00000 0.00528 -3.14016 D5 0.09171 -0.00268 -0.05825 0.00000 -0.05829 0.03342 D6 3.08866 0.00203 0.03572 0.00000 0.03564 3.12431 D7 -3.05581 -0.00283 -0.04994 0.00000 -0.04985 -3.10567 D8 -0.05886 0.00188 0.04404 0.00000 0.04408 -0.01478 Item Value Threshold Converged? Maximum Force 0.022833 0.000450 NO RMS Force 0.005313 0.000300 NO Maximum Displacement 0.061687 0.001800 NO RMS Displacement 0.028767 0.001200 NO Predicted change in Energy=-1.195737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111363 -3.653410 0.879417 2 1 0 -1.597894 -3.771558 1.815242 3 1 0 -3.181989 -3.717159 0.896166 4 6 0 -1.413135 -3.427761 -0.293684 5 1 0 -1.973296 -3.316460 -1.204811 6 6 0 -0.029469 -3.337357 -0.376477 7 1 0 0.584242 -3.472940 0.494439 8 1 0 0.462223 -3.176587 -1.315255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073954 0.000000 3 H 1.072654 1.832217 0.000000 4 C 1.383693 2.144738 2.151357 0.000000 5 H 2.115799 3.077135 2.456746 1.075324 0.000000 6 C 2.451824 2.729857 3.420856 1.389086 2.113064 7 H 2.728931 2.568153 3.795461 2.147718 3.074563 8 H 3.415741 3.794480 4.296845 2.150271 2.442031 6 7 8 6 C 0.000000 7 H 1.074020 0.000000 8 H 1.071873 1.837853 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 -1.225012 -0.197267 -0.000136 2 1 0 -1.284328 -1.269566 0.005656 3 1 0 -2.150529 0.344927 -0.005615 4 6 0 -0.001718 0.449383 0.000481 5 1 0 0.004420 1.524671 -0.005756 6 6 0 1.226804 -0.198896 0.005760 7 1 0 1.283685 -1.271073 -0.021065 8 1 0 2.146309 0.351720 -0.009848 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9109209 10.3781775 8.7287830 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0991683448 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.11D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Allyl2_opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000015 0.000006 0.002720 Ang= -0.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000011 -0.000052 -0.002550 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9708 S= 0.6049 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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. SCF Done: E(UHF) = -115.822968427 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.9725 S= 0.6057 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9725, after 0.7588 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 -0.001968956 -0.000627302 0.003357399 2 1 0.000092203 -0.000050385 0.000122774 3 1 0.000284658 0.000119411 -0.000538030 4 6 0.001516126 0.000777957 -0.003468067 5 1 -0.000805031 0.000336022 0.000201257 6 6 -0.000258768 -0.002403819 0.000404365 7 1 0.000572591 0.001197796 -0.000261897 8 1 0.000567178 0.000650321 0.000182198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468067 RMS 0.001295890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003388795 RMS 0.000874023 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01420 0.02679 0.02682 0.03271 Eigenvalues --- 0.13010 0.16000 0.16009 0.16087 0.16229 Eigenvalues --- 0.21809 0.31720 0.37048 0.37230 0.37236 Eigenvalues --- 0.37244 0.37329 0.47272 RFO step: Lambda=-1.65534728D-04 EMin= 2.36912308D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.02408031 RMS(Int)= 0.00053536 Iteration 2 RMS(Cart)= 0.00054377 RMS(Int)= 0.00007796 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00007796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02948 0.00016 0.00000 0.00064 0.00064 2.03012 R2 2.02702 -0.00030 0.00000 -0.00085 -0.00085 2.02617 R3 2.61480 0.00339 0.00000 0.00877 0.00877 2.62357 R4 2.03207 0.00028 0.00000 0.00124 0.00124 2.03330 R5 2.62499 0.00082 0.00000 0.00236 0.00236 2.62736 R6 2.02960 -0.00004 0.00000 0.00042 0.00042 2.03002 R7 2.02555 0.00020 0.00000 0.00091 0.00091 2.02645 A1 2.04549 0.00038 0.00000 0.00188 0.00188 2.04737 A2 2.11232 0.00034 0.00000 0.00238 0.00238 2.11470 A3 2.12538 -0.00072 0.00000 -0.00426 -0.00426 2.12112 A4 2.06277 -0.00074 0.00000 -0.00763 -0.00763 2.05513 A5 2.16976 -0.00003 0.00000 0.00192 0.00192 2.17168 A6 2.05065 0.00077 0.00000 0.00572 0.00572 2.05637 A7 2.10905 0.00071 0.00000 0.00746 0.00724 2.11629 A8 2.11636 0.00026 0.00000 0.00328 0.00306 2.11941 A9 2.05671 -0.00091 0.00000 -0.00907 -0.00929 2.04742 D1 3.14133 0.00006 0.00000 0.00025 0.00025 3.14158 D2 0.00226 -0.00013 0.00000 -0.00265 -0.00265 -0.00038 D3 -0.00109 0.00008 0.00000 0.00144 0.00143 0.00035 D4 -3.14016 -0.00011 0.00000 -0.00147 -0.00146 3.14157 D5 0.03342 -0.00088 0.00000 -0.07026 -0.07026 -0.03684 D6 3.12431 0.00066 0.00000 -0.03071 -0.03070 3.09361 D7 -3.10567 -0.00107 0.00000 -0.07313 -0.07314 3.10438 D8 -0.01478 0.00048 0.00000 -0.03358 -0.03358 -0.04836 Item Value Threshold Converged? Maximum Force 0.003389 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.079032 0.001800 NO RMS Displacement 0.024114 0.001200 NO Predicted change in Energy=-8.415949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113986 -3.659124 0.881355 2 1 0 -1.602921 -3.794568 1.816540 3 1 0 -3.184819 -3.711858 0.893894 4 6 0 -1.412257 -3.425864 -0.293651 5 1 0 -1.979481 -3.298151 -1.199009 6 6 0 -0.026862 -3.345810 -0.379153 7 1 0 0.591381 -3.431118 0.495198 8 1 0 0.468264 -3.206738 -1.320136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074291 0.000000 3 H 1.072204 1.833171 0.000000 4 C 1.388335 2.150629 2.152680 0.000000 5 H 2.115729 3.079248 2.450354 1.075977 0.000000 6 C 2.458278 2.739784 3.424519 1.390337 2.118291 7 H 2.742282 2.587084 3.807552 2.153340 3.081777 8 H 3.423336 3.804483 4.301405 2.153613 2.452445 6 7 8 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.072353 1.833287 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 -1.228739 -0.198606 -0.003091 2 1 0 -1.291326 -1.271038 -0.011767 3 1 0 -2.151198 0.347915 -0.000383 4 6 0 -0.000914 0.449368 0.003880 5 1 0 -0.002289 1.525310 0.012480 6 6 0 1.229535 -0.197952 0.000925 7 1 0 1.295473 -1.269858 0.026644 8 1 0 2.150049 0.350808 -0.037257 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8659758 10.3231059 8.6891767 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9865094499 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.13D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Allyl2_opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000002 -0.000312 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9733 S= 0.6060 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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. SCF Done: E(UHF) = -115.822965609 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9757 S= 0.6071 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9757, after 0.7591 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 0.000554414 0.000565363 0.000646979 2 1 0.000054100 0.000075521 -0.000246113 3 1 -0.000046375 0.000077178 -0.000314880 4 6 0.000573356 0.000321684 -0.000309979 5 1 0.000332526 -0.000889459 -0.000017922 6 6 -0.000801140 -0.000410922 0.000258424 7 1 -0.000376177 -0.000786584 -0.000069634 8 1 -0.000290706 0.001047220 0.000053124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047220 RMS 0.000477796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486334 RMS 0.000501652 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 DE= 2.82D-06 DEPred=-8.42D-05 R=-3.35D-02 Trust test=-3.35D-02 RLast= 1.13D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 -1 1 0 Eigenvalues --- 0.00872 0.01416 0.02679 0.02684 0.03016 Eigenvalues --- 0.10485 0.16001 0.16005 0.16110 0.16328 Eigenvalues --- 0.21931 0.33125 0.37201 0.37220 0.37242 Eigenvalues --- 0.37278 0.37439 0.43031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.93382840D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49280 0.50720 Iteration 1 RMS(Cart)= 0.03494908 RMS(Int)= 0.00105860 Iteration 2 RMS(Cart)= 0.00103064 RMS(Int)= 0.00004176 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00004175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03012 -0.00020 -0.00032 0.00103 0.00071 2.03082 R2 2.02617 0.00004 0.00043 -0.00137 -0.00094 2.02523 R3 2.62357 -0.00033 -0.00445 0.01616 0.01171 2.63528 R4 2.03330 -0.00027 -0.00063 0.00208 0.00145 2.03476 R5 2.62736 -0.00149 -0.00120 -0.00258 -0.00378 2.62358 R6 2.03002 -0.00021 -0.00021 0.00069 0.00048 2.03050 R7 2.02645 -0.00005 -0.00046 0.00162 0.00116 2.02762 A1 2.04737 0.00033 -0.00095 0.00326 0.00231 2.04967 A2 2.11470 -0.00001 -0.00121 0.00439 0.00318 2.11788 A3 2.12112 -0.00032 0.00216 -0.00765 -0.00548 2.11563 A4 2.05513 0.00045 0.00387 -0.01332 -0.00945 2.04568 A5 2.17168 -0.00054 -0.00097 0.00386 0.00289 2.17457 A6 2.05637 0.00009 -0.00290 0.00946 0.00656 2.06293 A7 2.11629 -0.00032 -0.00367 0.01185 0.00806 2.12435 A8 2.11941 -0.00009 -0.00155 0.00502 0.00335 2.12277 A9 2.04742 0.00041 0.00471 -0.01631 -0.01172 2.03571 D1 3.14158 0.00002 -0.00013 -0.00031 -0.00044 3.14115 D2 -0.00038 0.00003 0.00134 -0.00299 -0.00165 -0.00204 D3 0.00035 -0.00003 -0.00073 0.00110 0.00037 0.00072 D4 3.14157 -0.00001 0.00074 -0.00158 -0.00084 3.14072 D5 -0.03684 0.00066 0.03564 0.02159 0.05723 0.02039 D6 3.09361 0.00091 0.01557 0.08266 0.09823 -3.09135 D7 3.10438 0.00068 0.03710 0.01890 0.05600 -3.12281 D8 -0.04836 0.00092 0.01703 0.07997 0.09700 0.04864 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.114765 0.001800 NO RMS Displacement 0.034916 0.001200 NO Predicted change in Energy=-1.223640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116918 -3.651951 0.886156 2 1 0 -1.611380 -3.771044 1.826982 3 1 0 -3.187322 -3.704608 0.890581 4 6 0 -1.408674 -3.438422 -0.296010 5 1 0 -1.982294 -3.328514 -1.200589 6 6 0 -0.025414 -3.357138 -0.382436 7 1 0 0.602470 -3.475547 0.481437 8 1 0 0.468850 -3.146007 -1.311084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074665 0.000000 3 H 1.071708 1.834354 0.000000 4 C 1.394532 2.158430 2.154633 0.000000 5 H 2.115949 3.082142 2.442649 1.076747 0.000000 6 C 2.463865 2.751025 3.426218 1.388339 2.121220 7 H 2.754993 2.607478 3.818689 2.156502 3.087367 8 H 3.430749 3.816476 4.304295 2.154293 2.460411 6 7 8 6 C 0.000000 7 H 1.074493 0.000000 8 H 1.072968 1.827452 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 -1.232925 -0.199298 0.002987 2 1 0 -1.301545 -1.271759 0.007686 3 1 0 -2.150604 0.354257 0.002716 4 6 0 0.001953 0.448584 -0.003886 5 1 0 -0.006985 1.525283 -0.008767 6 6 0 1.230932 -0.197245 -0.003025 7 1 0 1.305828 -1.269052 -0.015445 8 1 0 2.153549 0.349022 0.037351 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9021742 10.2746464 8.6555539 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8971742926 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.15D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Allyl2_opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 0.000135 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9762 S= 0.6073 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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. SCF Done: E(UHF) = -115.822919187 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9779 S= 0.6081 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9779, after 0.7592 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 0.003391232 -0.000078740 -0.002806739 2 1 0.000061258 0.000123661 -0.000701136 3 1 -0.000413786 -0.000035734 -0.000037201 4 6 -0.002762190 -0.000820567 0.003297097 5 1 0.001389735 0.000673677 0.000238793 6 6 0.000928828 0.001302722 -0.000176037 7 1 -0.001502508 0.000057738 0.000659698 8 1 -0.001092571 -0.001222757 -0.000474474 ------------------------------------------------------------------- Cartesian Forces: Max 0.003391232 RMS 0.001441728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004549894 RMS 0.001253692 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 1 3 4 2 6 7 5 DE= 4.92D-05 DEPred=-1.22D-04 R=-4.02D-01 Trust test=-4.02D-01 RLast= 1.04D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01404 0.01478 0.02678 0.02684 0.03003 Eigenvalues --- 0.13200 0.15890 0.16003 0.16059 0.16353 Eigenvalues --- 0.21457 0.31823 0.37172 0.37225 0.37235 Eigenvalues --- 0.37333 0.37842 0.48444 RFO step: Lambda=-5.89481179D-05 EMin= 1.40437586D-02 Quartic linear search produced a step of -0.58682. Iteration 1 RMS(Cart)= 0.02073959 RMS(Int)= 0.00037015 Iteration 2 RMS(Cart)= 0.00032962 RMS(Int)= 0.00015233 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00060 -0.00079 -0.00056 -0.00134 2.02948 R2 2.02523 0.00041 0.00105 0.00001 0.00106 2.02629 R3 2.63528 -0.00455 -0.01202 0.00100 -0.01102 2.62427 R4 2.03476 -0.00087 -0.00158 -0.00058 -0.00216 2.03259 R5 2.62358 -0.00165 0.00083 -0.00352 -0.00269 2.62089 R6 2.03050 -0.00035 -0.00052 -0.00049 -0.00102 2.02948 R7 2.02762 -0.00033 -0.00121 -0.00010 -0.00131 2.02630 A1 2.04967 0.00029 -0.00246 0.00257 0.00011 2.04979 A2 2.11788 -0.00050 -0.00326 -0.00020 -0.00346 2.11442 A3 2.11563 0.00022 0.00572 -0.00237 0.00335 2.11898 A4 2.04568 0.00172 0.01003 0.00049 0.01051 2.05620 A5 2.17457 -0.00113 -0.00282 -0.00193 -0.00475 2.16982 A6 2.06293 -0.00058 -0.00721 0.00144 -0.00577 2.05717 A7 2.12435 -0.00138 -0.00898 -0.00080 -0.00935 2.11501 A8 2.12277 -0.00044 -0.00376 -0.00027 -0.00360 2.11916 A9 2.03571 0.00184 0.01233 0.00055 0.01330 2.04901 D1 3.14115 -0.00003 0.00011 0.00112 0.00124 -3.14080 D2 -0.00204 0.00005 0.00252 -0.00121 0.00131 -0.00073 D3 0.00072 -0.00002 -0.00106 0.00092 -0.00013 0.00059 D4 3.14072 0.00006 0.00135 -0.00141 -0.00007 3.14065 D5 0.02039 -0.00027 0.00765 -0.03693 -0.02929 -0.00891 D6 -3.09135 -0.00109 -0.03963 -0.01530 -0.05493 3.13690 D7 -3.12281 -0.00019 0.01006 -0.03929 -0.02922 3.13116 D8 0.04864 -0.00101 -0.03721 -0.01765 -0.05486 -0.00622 Item Value Threshold Converged? Maximum Force 0.004550 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.063610 0.001800 NO RMS Displacement 0.020785 0.001200 NO Predicted change in Energy=-7.780956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112267 -3.655747 0.882076 2 1 0 -1.600611 -3.782508 1.817766 3 1 0 -3.183157 -3.708914 0.893246 4 6 0 -1.411049 -3.431473 -0.295416 5 1 0 -1.977609 -3.311332 -1.201781 6 6 0 -0.029038 -3.350528 -0.379250 7 1 0 0.587931 -3.453060 0.493799 8 1 0 0.465119 -3.179668 -1.315404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073954 0.000000 3 H 1.072268 1.834287 0.000000 4 C 1.388702 2.150511 2.151804 0.000000 5 H 2.116416 3.079253 2.449604 1.075603 0.000000 6 C 2.454372 2.735567 3.419964 1.386915 2.115424 7 H 2.735491 2.578980 3.800806 2.149243 3.078486 8 H 3.420305 3.800974 4.297458 2.150299 2.448910 6 7 8 6 C 0.000000 7 H 1.073955 0.000000 8 H 1.072272 1.833860 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 -1.227526 -0.198313 -0.000453 2 1 0 -1.289986 -1.270447 -0.002345 3 1 0 -2.148769 0.350383 0.001043 4 6 0 0.000744 0.449643 0.000272 5 1 0 0.000709 1.525242 0.002950 6 6 0 1.226846 -0.198590 -0.000480 7 1 0 1.288979 -1.270723 0.006481 8 1 0 2.148686 0.349101 -0.004162 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8480010 10.3557848 8.7110842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0472668126 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Allyl2_opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 0.000153 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000003 0.000328 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9745 S= 0.6066 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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. SCF Done: E(UHF) = -115.823035589 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9739 S= 0.6063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9739, 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 -0.000112661 0.000065473 0.000123530 2 1 0.000038406 0.000003630 -0.000016961 3 1 0.000000166 -0.000006364 -0.000003101 4 6 -0.001142502 0.000054785 0.000056373 5 1 0.000024441 -0.000221192 -0.000044238 6 6 0.001237373 0.000278525 -0.000123604 7 1 -0.000041827 -0.000260429 0.000015684 8 1 -0.000003396 0.000085572 -0.000007684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237373 RMS 0.000359293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200972 RMS 0.000257379 Search for a local minimum. Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 6 7 5 8 DE= -6.72D-05 DEPred=-7.78D-05 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 8.4090D-02 2.0238D-01 Trust test= 8.63D-01 RLast= 6.75D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01416 0.01886 0.02678 0.02685 0.03125 Eigenvalues --- 0.13606 0.15253 0.16011 0.16029 0.16390 Eigenvalues --- 0.21344 0.34297 0.37069 0.37228 0.37240 Eigenvalues --- 0.37347 0.37485 0.49364 RFO step: Lambda=-6.41101500D-06 EMin= 1.41557989D-02 Quartic linear search produced a step of -0.12979. Iteration 1 RMS(Cart)= 0.00333451 RMS(Int)= 0.00002062 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00001839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R2 2.02629 0.00000 0.00009 -0.00006 0.00003 2.02632 R3 2.62427 0.00012 -0.00123 0.00082 -0.00041 2.62386 R4 2.03259 0.00000 -0.00007 0.00001 -0.00006 2.03253 R5 2.62089 0.00120 0.00053 0.00290 0.00343 2.62432 R6 2.02948 0.00001 0.00002 -0.00002 0.00000 2.02948 R7 2.02630 0.00002 -0.00010 0.00011 0.00001 2.02631 A1 2.04979 0.00003 -0.00056 0.00054 -0.00001 2.04977 A2 2.11442 -0.00006 -0.00027 0.00000 -0.00027 2.11415 A3 2.11898 0.00003 0.00083 -0.00054 0.00029 2.11927 A4 2.05620 0.00003 0.00085 -0.00012 0.00073 2.05693 A5 2.16982 -0.00002 -0.00001 -0.00028 -0.00029 2.16954 A6 2.05717 -0.00001 -0.00085 0.00040 -0.00045 2.05672 A7 2.11501 -0.00010 -0.00077 -0.00020 -0.00092 2.11409 A8 2.11916 0.00004 -0.00036 0.00033 0.00002 2.11918 A9 2.04901 0.00006 0.00100 -0.00015 0.00090 2.04991 D1 -3.14080 -0.00003 -0.00014 -0.00106 -0.00120 3.14119 D2 -0.00073 0.00003 0.00039 0.00061 0.00100 0.00027 D3 0.00059 -0.00002 -0.00022 -0.00068 -0.00089 -0.00031 D4 3.14065 0.00004 0.00031 0.00099 0.00130 -3.14123 D5 -0.00891 0.00019 0.00549 0.00284 0.00833 -0.00058 D6 3.13690 0.00004 -0.00163 0.00606 0.00443 3.14133 D7 3.13116 0.00025 0.00602 0.00451 0.01052 -3.14150 D8 -0.00622 0.00010 -0.00111 0.00773 0.00662 0.00040 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.010654 0.001800 NO RMS Displacement 0.003335 0.001200 NO Predicted change in Energy=-4.727667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112698 -3.654849 0.882228 2 1 0 -1.600574 -3.779552 1.817937 3 1 0 -3.183509 -3.709832 0.893772 4 6 0 -1.411944 -3.431259 -0.295418 5 1 0 -1.977962 -3.314205 -1.202487 6 6 0 -0.028161 -3.349566 -0.379314 7 1 0 0.588356 -3.458698 0.493253 8 1 0 0.465812 -3.175269 -1.314935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073952 0.000000 3 H 1.072285 1.834292 0.000000 4 C 1.388488 2.150153 2.151794 0.000000 5 H 2.116656 3.079275 2.450341 1.075571 0.000000 6 C 2.455601 2.735924 3.421515 1.388729 2.116740 7 H 2.735958 2.578594 3.801375 2.150338 3.079350 8 H 3.421438 3.801315 4.299034 2.151956 2.450302 6 7 8 6 C 0.000000 7 H 1.073953 0.000000 8 H 1.072276 1.834364 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 -1.227757 -0.198601 -0.000016 2 1 0 -1.289225 -1.270792 -0.000078 3 1 0 -2.149530 0.349239 -0.000172 4 6 0 -0.000099 0.450055 0.000148 5 1 0 -0.000045 1.525625 -0.000177 6 6 0 1.227844 -0.198577 -0.000061 7 1 0 1.289370 -1.270766 0.000161 8 1 0 2.149504 0.349437 -0.000163 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8047696 10.3468801 8.7036689 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0234137825 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Allyl2_opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000152 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9741 S= 0.6064 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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. SCF Done: E(UHF) = -115.823040054 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, 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 -0.000005094 0.000004943 0.000031037 2 1 0.000018445 0.000005527 -0.000002777 3 1 0.000016280 0.000007026 -0.000023163 4 6 0.000132267 -0.000043064 -0.000054567 5 1 -0.000009285 0.000019592 0.000004797 6 6 -0.000123569 0.000016910 0.000032853 7 1 -0.000008278 -0.000007425 0.000008346 8 1 -0.000020766 -0.000003510 0.000003474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132267 RMS 0.000042005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154416 RMS 0.000035670 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 6 7 5 8 9 DE= -4.46D-06 DEPred=-4.73D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.4142D-01 4.8662D-02 Trust test= 9.44D-01 RLast= 1.62D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 -1 0 -1 -1 1 0 Eigenvalues --- 0.01418 0.01849 0.02678 0.02684 0.03118 Eigenvalues --- 0.13854 0.14779 0.16021 0.16072 0.16480 Eigenvalues --- 0.21396 0.35961 0.37004 0.37233 0.37260 Eigenvalues --- 0.37350 0.37640 0.50530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.59240315D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94897 0.05103 Iteration 1 RMS(Cart)= 0.00031301 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02948 0.00001 0.00000 0.00002 0.00002 2.02949 R2 2.02632 -0.00002 0.00000 -0.00005 -0.00005 2.02628 R3 2.62386 -0.00001 0.00002 0.00003 0.00005 2.62391 R4 2.03253 0.00000 0.00000 0.00001 0.00001 2.03255 R5 2.62432 -0.00015 -0.00017 -0.00018 -0.00036 2.62396 R6 2.02948 0.00000 0.00000 0.00001 0.00001 2.02948 R7 2.02631 -0.00001 0.00000 -0.00003 -0.00003 2.02628 A1 2.04977 0.00003 0.00000 0.00021 0.00021 2.04998 A2 2.11415 -0.00001 0.00001 -0.00006 -0.00005 2.11410 A3 2.11927 -0.00002 -0.00001 -0.00015 -0.00016 2.11911 A4 2.05693 0.00001 -0.00004 0.00005 0.00001 2.05694 A5 2.16954 -0.00005 0.00001 -0.00022 -0.00021 2.16933 A6 2.05672 0.00003 0.00002 0.00017 0.00020 2.05691 A7 2.11409 -0.00001 0.00005 -0.00007 -0.00002 2.11407 A8 2.11918 -0.00001 0.00000 -0.00006 -0.00006 2.11912 A9 2.04991 0.00002 -0.00005 0.00012 0.00008 2.04999 D1 3.14119 0.00001 0.00006 0.00066 0.00073 -3.14127 D2 0.00027 -0.00001 -0.00005 -0.00045 -0.00050 -0.00024 D3 -0.00031 0.00001 0.00005 0.00050 0.00055 0.00024 D4 -3.14123 -0.00001 -0.00007 -0.00062 -0.00068 3.14127 D5 -0.00058 0.00001 -0.00043 0.00148 0.00105 0.00047 D6 3.14133 0.00001 -0.00023 0.00083 0.00060 -3.14126 D7 -3.14150 0.00000 -0.00054 0.00036 -0.00018 3.14151 D8 0.00040 -0.00001 -0.00034 -0.00029 -0.00063 -0.00023 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000780 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-6.835265D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0723 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0756 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3887 -DE/DX = -0.0002 ! ! R6 R(6,7) 1.074 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0723 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4433 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1317 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4251 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8534 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3053 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8413 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.1284 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.4203 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4513 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0229 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0154 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0176 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0206 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.0331 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -180.0153 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0052 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112698 -3.654849 0.882228 2 1 0 -1.600574 -3.779552 1.817937 3 1 0 -3.183509 -3.709832 0.893772 4 6 0 -1.411944 -3.431259 -0.295418 5 1 0 -1.977962 -3.314205 -1.202487 6 6 0 -0.028161 -3.349566 -0.379314 7 1 0 0.588356 -3.458698 0.493253 8 1 0 0.465812 -3.175269 -1.314935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073952 0.000000 3 H 1.072285 1.834292 0.000000 4 C 1.388488 2.150153 2.151794 0.000000 5 H 2.116656 3.079275 2.450341 1.075571 0.000000 6 C 2.455601 2.735924 3.421515 1.388729 2.116740 7 H 2.735958 2.578594 3.801375 2.150338 3.079350 8 H 3.421438 3.801315 4.299034 2.151956 2.450302 6 7 8 6 C 0.000000 7 H 1.073953 0.000000 8 H 1.072276 1.834364 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 -1.227757 -0.198601 -0.000016 2 1 0 -1.289225 -1.270792 -0.000078 3 1 0 -2.149530 0.349239 -0.000172 4 6 0 -0.000099 0.450055 0.000148 5 1 0 -0.000045 1.525625 -0.000177 6 6 0 1.227844 -0.198577 -0.000061 7 1 0 1.289370 -1.270766 0.000161 8 1 0 2.149504 0.349437 -0.000163 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8047696 10.3468801 8.7036689 ********************************************************************** 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 -- -11.17298 -11.17271 -11.16516 -1.07190 -0.94488 Alpha occ. eigenvalues -- -0.75875 -0.65680 -0.60321 -0.54001 -0.50760 Alpha occ. eigenvalues -- -0.46074 -0.33666 Alpha virt. eigenvalues -- 0.23151 0.28172 0.30868 0.32954 0.37778 Alpha virt. eigenvalues -- 0.39115 0.53007 0.58431 0.87930 0.90299 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02660 1.08341 1.12329 Alpha virt. eigenvalues -- 1.12848 1.30904 1.34490 1.38286 1.41026 Alpha virt. eigenvalues -- 1.56103 1.60757 1.73843 1.82606 2.07167 Beta occ. eigenvalues -- -11.18027 -11.15337 -11.15311 -1.05740 -0.86916 Beta occ. eigenvalues -- -0.74874 -0.64756 -0.59270 -0.52855 -0.50412 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13005 0.27090 0.28821 0.31856 0.34896 Beta virt. eigenvalues -- 0.38795 0.39225 0.53163 0.59058 0.88556 Beta virt. eigenvalues -- 0.90778 1.00469 1.03556 1.09276 1.10780 Beta virt. eigenvalues -- 1.11225 1.13334 1.31474 1.35479 1.38391 Beta virt. eigenvalues -- 1.41724 1.56661 1.61112 1.74681 1.86429 Beta virt. eigenvalues -- 2.06952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343476 0.392795 0.389375 0.387039 -0.036117 -0.089356 2 H 0.392795 0.465850 -0.020266 -0.051635 0.001809 0.001486 3 H 0.389375 -0.020266 0.463691 -0.045905 -0.001181 0.002231 4 C 0.387039 -0.051635 -0.045905 5.309632 0.398680 0.386949 5 H -0.036117 0.001809 -0.001181 0.398680 0.444052 -0.036116 6 C -0.089356 0.001486 0.002231 0.386949 -0.036116 5.343596 7 H 0.001492 0.001593 0.000019 -0.051624 0.001808 0.392775 8 H 0.002231 0.000019 -0.000043 -0.045896 -0.001178 0.389360 7 8 1 C 0.001492 0.002231 2 H 0.001593 0.000019 3 H 0.000019 -0.000043 4 C -0.051624 -0.045896 5 H 0.001808 -0.001178 6 C 0.392775 0.389360 7 H 0.465850 -0.020262 8 H -0.020262 0.463691 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159572 -0.018443 -0.018090 -0.008388 -0.004159 -0.030191 2 H -0.018443 -0.072368 0.002514 0.002703 -0.000001 0.000023 3 H -0.018090 0.002514 -0.074764 0.002571 0.000210 -0.000019 4 C -0.008388 0.002703 0.002571 -0.881652 0.015430 -0.008409 5 H -0.004159 -0.000001 0.000210 0.015430 0.050426 -0.004161 6 C -0.030191 0.000023 -0.000019 -0.008409 -0.004161 1.160058 7 H 0.000024 -0.000069 -0.000010 0.002703 -0.000001 -0.018451 8 H -0.000020 -0.000010 0.000005 0.002570 0.000210 -0.018099 7 8 1 C 0.000024 -0.000020 2 H -0.000069 -0.000010 3 H -0.000010 0.000005 4 C 0.002703 0.002570 5 H -0.000001 0.000210 6 C -0.018451 -0.018099 7 H -0.072396 0.002515 8 H 0.002515 -0.074792 Mulliken charges and spin densities: 1 2 1 C -0.390935 1.080306 2 H 0.208349 -0.085649 3 H 0.212080 -0.087584 4 C -0.287239 -0.872472 5 H 0.228244 0.057954 6 C -0.390925 1.080751 7 H 0.208348 -0.085685 8 H 0.212079 -0.087621 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.029494 0.907073 4 C -0.058995 -0.814518 6 C 0.029501 0.907445 Electronic spatial extent (au): = 179.1914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0291 Z= -0.0003 Tot= 0.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7669 YY= -17.6642 ZZ= -22.3679 XY= 0.0003 XZ= 0.0004 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4994 YY= 1.6022 ZZ= -3.1016 XY= 0.0003 XZ= 0.0004 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.4370 ZZZ= -0.0004 XYY= 0.0003 XXY= 0.9613 XXZ= -0.0012 XZZ= -0.0002 YZZ= 0.0198 YYZ= -0.0007 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9803 YYYY= -45.4735 ZZZZ= -23.3136 XXXY= 0.0015 XXXZ= 0.0013 YYYX= 0.0003 YYYZ= -0.0019 ZZZX= 0.0005 ZZZY= -0.0006 XXYY= -34.6801 XXZZ= -35.6116 YYZZ= -13.2320 XXYZ= -0.0008 YYXZ= 0.0007 ZZXY= 0.0002 N-N= 6.502341378252D+01 E-N=-3.990464331005D+02 KE= 1.155870424950D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18465 207.58113 74.07011 69.24161 2 H(1) -0.02146 -95.92037 -34.22677 -31.99559 3 H(1) -0.02193 -98.02484 -34.97770 -32.69757 4 C(13) -0.16281 -183.02463 -65.30774 -61.05044 5 H(1) 0.01483 66.26743 23.64587 22.10444 6 C(13) 0.18475 207.69208 74.10970 69.27862 7 H(1) -0.02147 -95.95987 -34.24087 -32.00877 8 H(1) -0.02194 -98.06322 -34.99140 -32.71037 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367528 -0.365435 0.732963 2 Atom -0.055466 0.067053 -0.011587 3 Atom 0.032178 -0.022631 -0.009547 4 Atom 0.260108 0.218592 -0.478701 5 Atom 0.042100 -0.037926 -0.004175 6 Atom -0.367681 -0.365598 0.733279 7 Atom -0.055498 0.067091 -0.011593 8 Atom 0.032172 -0.022620 -0.009552 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014918 -0.000218 -0.000040 2 Atom 0.003692 -0.000011 0.000001 3 Atom -0.063073 0.000004 -0.000012 4 Atom 0.000028 -0.000013 -0.000079 5 Atom -0.000011 -0.000001 0.000023 6 Atom 0.014894 0.000192 0.000119 7 Atom -0.003701 0.000011 -0.000023 8 Atom 0.063111 -0.000002 -0.000003 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3814 -51.185 -18.264 -17.073 0.7314 0.6819 0.0002 1 C(13) Bbb -0.3515 -47.172 -16.832 -15.735 -0.6819 0.7314 -0.0001 Bcc 0.7330 98.357 35.096 32.808 -0.0002 0.0000 1.0000 Baa -0.0556 -29.653 -10.581 -9.891 0.9995 -0.0301 0.0003 2 H(1) Bbb -0.0116 -6.182 -2.206 -2.062 -0.0003 0.0000 1.0000 Bcc 0.0672 35.836 12.787 11.953 0.0301 0.9995 0.0000 Baa -0.0640 -34.145 -12.184 -11.390 0.5484 0.8362 0.0001 3 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 -0.0002 -0.0001 1.0000 Bcc 0.0735 39.239 14.001 13.089 0.8362 -0.5484 0.0001 Baa -0.4787 -64.237 -22.921 -21.427 0.0000 0.0001 1.0000 4 C(13) Bbb 0.2186 29.333 10.467 9.784 -0.0007 1.0000 -0.0001 Bcc 0.2601 34.904 12.455 11.643 1.0000 0.0007 0.0000 Baa -0.0379 -20.235 -7.220 -6.750 0.0001 1.0000 -0.0007 5 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 0.0000 0.0007 1.0000 Bcc 0.0421 22.463 8.015 7.493 1.0000 -0.0001 0.0000 Baa -0.3816 -51.203 -18.271 -17.079 0.7314 -0.6820 -0.0001 6 C(13) Bbb -0.3517 -47.196 -16.841 -15.743 0.6820 0.7314 -0.0002 Bcc 0.7333 98.399 35.111 32.822 0.0002 0.0001 1.0000 Baa -0.0556 -29.671 -10.587 -9.897 0.9995 0.0301 -0.0002 7 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0002 0.0003 1.0000 Bcc 0.0672 35.856 12.794 11.960 -0.0301 0.9995 -0.0003 Baa -0.0640 -34.161 -12.189 -11.395 -0.5485 0.8361 0.0000 8 H(1) Bbb -0.0096 -5.097 -1.819 -1.700 0.0000 0.0000 1.0000 Bcc 0.0736 39.257 14.008 13.095 0.8361 0.5485 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|UHF|3-21G|C3H5(2)|AWP13|26-Nov-201 5|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Allyl2_ opt_HF||0,2|C,-2.112697505,-3.6548490538,0.8822284572|H,-1.6005737158, -3.7795522562,1.8179373663|H,-3.1835094389,-3.7098316688,0.8937724489| C,-1.411944423,-3.4312594538,-0.2954178924|H,-1.9779617709,-3.31420488 37,-1.2024873478|C,-0.0281612604,-3.3495660542,-0.3793136779|H,0.58835 55738,-3.4586979184,0.4932525671|H,0.4658123801,-3.1752693711,-1.31493 49213||Version=EM64W-G09RevD.01|State=2-A|HF=-115.8230401|S2=0.974725| S2-1=0.|S2A=0.758979|RMSD=8.370e-009|RMSF=4.201e-005|Dipole=-0.0060058 ,0.0011357,-0.009679|Quadrupole=1.1275685,-2.2114479,1.0838794,0.16070 64,0.0602581,-0.5400823|PG=C01 [X(C3H5)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 15:28:54 2015.