Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1028. 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. 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 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 22-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\CH2CHCH2 optimization.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt uhf/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=2,16=1,25=1,30=1,71=1,75=-5,116=2/1,2,3; 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=2,16=1,25=1,30=1,71=1,75=-5,116=2/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -1.22768 -0.19862 -0.00002 H -2.14943 0.34922 0.00008 H -1.28898 -1.27083 -0.00003 C -0.00004 0.45013 0.00001 H -0.00004 1.5257 -0.00001 C 1.22772 -0.1986 -0.00001 H 2.14944 0.34928 -0.00001 H 1.28903 -1.27081 0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(4,5) 1.0756 estimate D2E/DX2 ! ! R5 R(4,6) 1.3886 estimate D2E/DX2 ! ! R6 R(6,7) 1.0723 estimate D2E/DX2 ! ! R7 R(6,8) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4526 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4206 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1267 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.8544 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.294 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.8516 estimate D2E/DX2 ! ! A7 A(4,6,7) 121.4205 estimate D2E/DX2 ! ! A8 A(4,6,8) 121.1245 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.455 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0084 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9952 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9978 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0014 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9987 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.0073 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0023 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.9962 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 -1.227677 -0.198620 -0.000016 2 1 0 -2.149429 0.349218 0.000077 3 1 0 -1.288979 -1.270827 -0.000029 4 6 0 -0.000042 0.450130 0.000009 5 1 0 -0.000043 1.525698 -0.000015 6 6 0 1.227716 -0.198604 -0.000009 7 1 0 2.149440 0.349284 -0.000009 8 1 0 1.289031 -1.270806 0.000073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072265 0.000000 3 H 1.073957 1.834371 0.000000 4 C 1.388511 2.151754 2.150128 0.000000 5 H 2.116686 2.450299 3.079270 1.075568 0.000000 6 C 2.455392 3.421288 2.735582 1.388613 2.116745 7 H 3.421274 4.298868 3.800984 2.151846 2.450352 8 H 2.735581 3.800985 2.578010 2.150194 3.079310 6 7 8 6 C 0.000000 7 H 1.072267 0.000000 8 H 1.073954 1.834393 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 -1.227677 -0.198620 -0.000016 2 1 0 -2.149429 0.349218 0.000077 3 1 0 -1.288979 -1.270827 -0.000029 4 6 0 -0.000042 0.450130 0.000009 5 1 0 -0.000043 1.525698 -0.000015 6 6 0 1.227716 -0.198604 -0.000009 7 1 0 2.149440 0.349284 -0.000009 8 1 0 1.289031 -1.270806 0.000073 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7968975 10.3486587 8.7047286 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 65.0257245833 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 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=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) = -115.823040104 A.U. after 14 cycles NFock= 14 Conv=0.56D-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 ********************************************************************** 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 -11.17270 -11.16514 -1.07193 -0.94487 Alpha occ. eigenvalues -- -0.75874 -0.65682 -0.60320 -0.54000 -0.50762 Alpha occ. eigenvalues -- -0.46075 -0.33665 Alpha virt. eigenvalues -- 0.23152 0.28173 0.30866 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39116 0.53008 0.58431 0.87936 0.90295 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02664 1.08343 1.12329 Alpha virt. eigenvalues -- 1.12846 1.30905 1.34490 1.38285 1.41030 Alpha virt. eigenvalues -- 1.56114 1.60755 1.73846 1.82611 2.07169 Beta occ. eigenvalues -- -11.18025 -11.15336 -11.15310 -1.05743 -0.86916 Beta occ. eigenvalues -- -0.74874 -0.64757 -0.59270 -0.52854 -0.50414 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13006 0.27090 0.28822 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39226 0.53163 0.59058 0.88561 Beta virt. eigenvalues -- 0.90774 1.00469 1.03559 1.09277 1.10780 Beta virt. eigenvalues -- 1.11226 1.13332 1.31475 1.35480 1.38390 Beta virt. eigenvalues -- 1.41727 1.56672 1.61110 1.74684 1.86434 Beta virt. eigenvalues -- 2.06954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343551 0.389377 0.392802 0.386998 -0.036108 -0.089412 2 H 0.389377 0.463686 -0.020257 -0.045913 -0.001180 0.002233 3 H 0.392802 -0.020257 0.465840 -0.051644 0.001809 0.001488 4 C 0.386998 -0.045913 -0.051644 5.309712 0.398683 0.386962 5 H -0.036108 -0.001180 0.001809 0.398683 0.444019 -0.036104 6 C -0.089412 0.002233 0.001488 0.386962 -0.036104 5.343594 7 H 0.002232 -0.000043 0.000019 -0.045905 -0.001179 0.389369 8 H 0.001491 0.000019 0.001594 -0.051642 0.001808 0.392794 7 8 1 C 0.002232 0.001491 2 H -0.000043 0.000019 3 H 0.000019 0.001594 4 C -0.045905 -0.051642 5 H -0.001179 0.001808 6 C 0.389369 0.392794 7 H 0.463685 -0.020256 8 H -0.020256 0.465843 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159686 -0.018091 -0.018444 -0.008396 -0.004157 -0.030211 2 H -0.018091 -0.074769 0.002513 0.002571 0.000210 -0.000020 3 H -0.018444 0.002513 -0.072375 0.002703 -0.000001 0.000024 4 C -0.008396 0.002571 0.002703 -0.881563 0.015426 -0.008404 5 H -0.004157 0.000210 -0.000001 0.015426 0.050417 -0.004158 6 C -0.030211 -0.000020 0.000024 -0.008404 -0.004158 1.159891 7 H -0.000020 0.000005 -0.000010 0.002571 0.000210 -0.018094 8 H 0.000024 -0.000010 -0.000069 0.002703 -0.000001 -0.018448 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 -0.018094 -0.018448 7 H -0.074781 0.002514 8 H 0.002514 -0.072387 Mulliken charges and spin densities: 1 2 1 C -0.390930 1.080392 2 H 0.212078 -0.087591 3 H 0.208349 -0.085658 4 C -0.287251 -0.872388 5 H 0.228252 0.057946 6 C -0.390925 1.080580 7 H 0.212078 -0.087606 8 H 0.208348 -0.085674 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.029497 0.907143 4 C -0.058998 -0.814443 6 C 0.029501 0.907300 Electronic spatial extent (au): = 179.1755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0291 Z= 0.0001 Tot= 0.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7678 YY= -17.6637 ZZ= -22.3677 XY= 0.0001 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4986 YY= 1.6027 ZZ= -3.1013 XY= 0.0001 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.4366 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.9621 XXZ= 0.0005 XZZ= -0.0001 YZZ= 0.0199 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9592 YYYY= -45.4753 ZZZZ= -23.3133 XXXY= 0.0006 XXXZ= -0.0008 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -34.6781 XXZZ= -35.6067 YYZZ= -13.2326 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 6.502572458329D+01 E-N=-3.990513432902D+02 KE= 1.155873504581D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18466 207.59833 74.07624 69.24735 2 H(1) -0.02193 -98.03108 -34.97993 -32.69965 3 H(1) -0.02146 -95.93106 -34.23059 -31.99916 4 C(13) -0.16278 -182.99668 -65.29776 -61.04112 5 H(1) 0.01482 66.25985 23.64316 22.10191 6 C(13) 0.18471 207.64541 74.09304 69.26305 7 H(1) -0.02194 -98.04782 -34.98590 -32.70523 8 H(1) -0.02147 -95.94752 -34.23646 -32.00465 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367558 -0.365480 0.733038 2 Atom 0.032180 -0.022634 -0.009547 3 Atom -0.055471 0.067061 -0.011590 4 Atom 0.260070 0.218583 -0.478653 5 Atom 0.042092 -0.037917 -0.004175 6 Atom -0.367624 -0.365548 0.733172 7 Atom 0.032182 -0.022632 -0.009550 8 Atom -0.055485 0.067077 -0.011592 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014911 0.000035 -0.000051 2 Atom -0.063082 -0.000008 0.000004 3 Atom 0.003673 0.000001 -0.000001 4 Atom 0.000011 0.000001 -0.000003 5 Atom -0.000002 0.000000 0.000002 6 Atom 0.014901 0.000002 0.000051 7 Atom 0.063096 0.000000 0.000002 8 Atom -0.003676 0.000001 -0.000007 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.189 -18.266 -17.075 0.7313 0.6821 0.0000 1 C(13) Bbb -0.3516 -47.178 -16.834 -15.737 -0.6821 0.7313 0.0001 Bcc 0.7330 98.367 35.100 32.812 0.0000 0.0000 1.0000 Baa -0.0640 -34.150 -12.186 -11.391 0.5484 0.8362 0.0000 2 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0001 -0.0001 1.0000 Bcc 0.0736 39.244 14.003 13.090 0.8362 -0.5484 -0.0001 Baa -0.0556 -29.656 -10.582 -9.892 0.9996 -0.0299 0.0000 3 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.839 12.788 11.955 0.0299 0.9996 0.0000 Baa -0.4787 -64.231 -22.919 -21.425 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2186 29.332 10.466 9.784 -0.0003 1.0000 0.0000 Bcc 0.2601 34.899 12.453 11.641 1.0000 0.0003 0.0000 Baa -0.0379 -20.231 -7.219 -6.748 0.0000 1.0000 -0.0001 5 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.0000 0.0001 1.0000 Bcc 0.0421 22.458 8.014 7.491 1.0000 0.0000 0.0000 Baa -0.3815 -51.197 -18.268 -17.077 0.7313 -0.6821 0.0000 6 C(13) Bbb -0.3516 -47.188 -16.838 -15.740 0.6821 0.7313 0.0000 Bcc 0.7332 98.385 35.106 32.818 0.0000 0.0000 1.0000 Baa -0.0640 -34.156 -12.188 -11.393 -0.5484 0.8362 0.0000 7 H(1) Bbb -0.0095 -5.095 -1.818 -1.700 0.0000 0.0000 1.0000 Bcc 0.0736 39.251 14.006 13.093 0.8362 0.5484 0.0000 Baa -0.0556 -29.663 -10.585 -9.895 0.9996 0.0299 0.0000 8 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0000 0.0001 1.0000 Bcc 0.0672 35.848 12.791 11.958 -0.0299 0.9996 -0.0001 --------------------------------------------------------------------------------- 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 -0.000010604 -0.000006590 0.000006516 2 1 0.000005815 0.000004083 -0.000002961 3 1 0.000004579 0.000000126 -0.000000301 4 6 0.000055729 -0.000023604 -0.000006865 5 1 -0.000000611 0.000002045 0.000001896 6 6 -0.000044162 0.000022583 0.000005170 7 1 -0.000008454 0.000002994 -0.000000753 8 1 -0.000002294 -0.000001637 -0.000002701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055729 RMS 0.000016558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059733 RMS 0.000012652 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02239 0.02239 0.02240 0.02241 0.02241 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.36535 0.36734 0.36735 0.36945 Eigenvalues --- 0.36945 0.47561 0.47579 RFO step: Lambda=-1.01469897D-08 EMin= 2.23938905D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02629 0.00000 0.00000 -0.00001 -0.00001 2.02628 R2 2.02949 0.00000 0.00000 0.00000 0.00000 2.02948 R3 2.62391 0.00000 0.00000 0.00000 0.00000 2.62391 R4 2.03253 0.00000 0.00000 0.00001 0.00001 2.03254 R5 2.62410 -0.00006 0.00000 -0.00013 -0.00013 2.62397 R6 2.02629 -0.00001 0.00000 -0.00002 -0.00002 2.02628 R7 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 A1 2.04994 0.00001 0.00000 0.00005 0.00005 2.04998 A2 2.11919 -0.00001 0.00000 -0.00004 -0.00004 2.11915 A3 2.11406 0.00000 0.00000 -0.00001 -0.00001 2.11405 A4 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 A5 2.16934 0.00000 0.00000 -0.00001 -0.00001 2.16933 A6 2.05690 0.00000 0.00000 0.00001 0.00001 2.05690 A7 2.11919 -0.00001 0.00000 -0.00005 -0.00005 2.11914 A8 2.11402 0.00000 0.00000 0.00001 0.00001 2.11403 A9 2.04998 0.00001 0.00000 0.00004 0.00004 2.05002 D1 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D2 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D3 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D4 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D6 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D7 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D8 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14158 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-5.073495D-09 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) 1.3886 -DE/DX = -0.0001 ! ! 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) 117.4526 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4206 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1267 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8544 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.294 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8516 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.4205 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1245 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.455 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0084 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.9952 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9978 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0014 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9987 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0073 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0023 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -180.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227677 -0.198620 -0.000016 2 1 0 -2.149429 0.349218 0.000077 3 1 0 -1.288979 -1.270827 -0.000029 4 6 0 -0.000042 0.450130 0.000009 5 1 0 -0.000043 1.525698 -0.000015 6 6 0 1.227716 -0.198604 -0.000009 7 1 0 2.149440 0.349284 -0.000009 8 1 0 1.289031 -1.270806 0.000073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072265 0.000000 3 H 1.073957 1.834371 0.000000 4 C 1.388511 2.151754 2.150128 0.000000 5 H 2.116686 2.450299 3.079270 1.075568 0.000000 6 C 2.455392 3.421288 2.735582 1.388613 2.116745 7 H 3.421274 4.298868 3.800984 2.151846 2.450352 8 H 2.735581 3.800985 2.578010 2.150194 3.079310 6 7 8 6 C 0.000000 7 H 1.072267 0.000000 8 H 1.073954 1.834393 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 -1.227677 -0.198620 -0.000016 2 1 0 -2.149429 0.349218 0.000077 3 1 0 -1.288979 -1.270827 -0.000029 4 6 0 -0.000042 0.450130 0.000009 5 1 0 -0.000043 1.525698 -0.000015 6 6 0 1.227716 -0.198604 -0.000009 7 1 0 2.149440 0.349284 -0.000009 8 1 0 1.289031 -1.270806 0.000073 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7968975 10.3486587 8.7047286 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|UHF|3-21G|C3H5(2)|YC8512|22-Jan-20 16|0||# opt uhf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,2|C,-1.22767677,-0.19862037,-0.00001611|H,-2.1494286 8,0.34921766,0.00007673|H,-1.28897885,-1.2708266,-0.00002945|C,-0.0000 4214,0.45013002,0.000009|H,-0.0000432,1.52569826,-0.0000146|C,1.227715 53,-0.1986042,-0.00000898|H,2.14943966,0.34928446,-0.00000923|H,1.2890 313,-1.27080643,0.00007312||Version=EM64W-G09RevD.01|State=2-A|HF=-115 .8230401|S2=0.974676|S2-1=0.|S2A=0.758975|RMSD=5.557e-009|RMSF=1.656e- 005|Dipole=0.0000048,0.0114667,0.0000428|Quadrupole=1.1141623,1.191583 5,-2.3057457,0.0000484,-0.0000586,-0.0000542|PG=C01 [X(C3H5)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 12:44:17 2016.