Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8188. 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 19-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\ethylene JMol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66366 0. 0. C -0.66366 0. 0. H 1.26055 0.90215 0.00002 H 1.26055 -0.90215 -0.00001 H -1.26055 -0.90215 -0.00002 H -1.26055 0.90215 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3273 estimate D2E/DX2 ! ! R2 R(1,3) 1.0817 estimate D2E/DX2 ! ! R3 R(1,4) 1.0817 estimate D2E/DX2 ! ! R4 R(2,5) 1.0817 estimate D2E/DX2 ! ! R5 R(2,6) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.4898 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4898 estimate D2E/DX2 ! ! A3 A(3,1,4) 113.0204 estimate D2E/DX2 ! ! A4 A(1,2,5) 123.4898 estimate D2E/DX2 ! ! A5 A(1,2,6) 123.4898 estimate D2E/DX2 ! ! A6 A(5,2,6) 113.0204 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663658 0.000000 0.000003 2 6 0 -0.663658 0.000000 -0.000003 3 1 0 1.260545 0.902146 0.000024 4 1 0 1.260545 -0.902146 -0.000012 5 1 0 -1.260545 -0.902146 -0.000024 6 1 0 -1.260545 0.902146 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327316 0.000000 3 H 1.081731 2.125188 0.000000 4 H 1.081731 2.125188 1.804292 0.000000 5 H 2.125188 1.081731 3.100220 2.521090 0.000000 6 H 2.125188 1.081731 2.521090 3.100220 1.804292 6 6 H 0.000000 Stoichiometry C2H4 Framework group CI[X(C2H4)] Deg. of freedom 6 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663658 0.000000 0.000003 2 6 0 -0.663658 0.000000 -0.000003 3 1 0 1.260545 0.902146 0.000024 4 1 0 1.260545 -0.902146 -0.000012 5 1 0 -1.260545 -0.902146 -0.000024 6 1 0 -1.260545 0.902146 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0346427 29.7697906 24.9481418 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.254131865899 0.000000000000 0.000005669178 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.254131865899 0.000000000000 0.000005669178 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.254131865899 0.000000000000 0.000005669178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.254131865899 0.000000000000 0.000005669178 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.254131865899 0.000000000000 -0.000005669178 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.254131865899 0.000000000000 -0.000005669178 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.254131865899 0.000000000000 -0.000005669178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.254131865899 0.000000000000 -0.000005669178 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.382084828178 1.704808871878 0.000045353427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 2.382084828178 1.704808871878 0.000045353427 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 2.382084828178 1.704808871878 0.000045353427 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 2.382084828178 -1.704808871878 -0.000022676714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 2.382084828178 -1.704808871878 -0.000022676714 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 2.382084828178 -1.704808871878 -0.000022676714 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 -2.382084828178 -1.704808871878 -0.000045353427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 -2.382084828178 -1.704808871878 -0.000045353427 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 -2.382084828178 -1.704808871878 -0.000045353427 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 46 - 46 -2.382084828178 1.704808871878 0.000022676714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 47 - 47 -2.382084828178 1.704808871878 0.000022676714 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 P 1 bf 48 - 50 -2.382084828178 1.704808871878 0.000022676714 0.1100000000D+01 0.1000000000D+01 There are 25 symmetry adapted cartesian basis functions of AG symmetry. There are 25 symmetry adapted cartesian basis functions of AU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 25 symmetry adapted basis functions of AU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4170532056 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 50 RedAO= T EigKep= 4.91D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5931453261 A.U. after 9 cycles NFock= 9 Conv=0.79D-09 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18407 -10.18315 -0.75549 -0.58173 -0.45981 Alpha occ. eigenvalues -- -0.42370 -0.34887 -0.26811 Alpha virt. eigenvalues -- 0.01719 0.12772 0.14018 0.15737 0.24597 Alpha virt. eigenvalues -- 0.33742 0.47352 0.54791 0.55243 0.63725 Alpha virt. eigenvalues -- 0.66109 0.69773 0.83281 0.84734 0.92154 Alpha virt. eigenvalues -- 0.93003 1.10226 1.14996 1.38473 1.38964 Alpha virt. eigenvalues -- 1.53478 1.83701 1.90928 1.94532 2.03550 Alpha virt. eigenvalues -- 2.09587 2.11778 2.19781 2.38377 2.43467 Alpha virt. eigenvalues -- 2.50625 2.65793 2.66732 2.66942 2.78421 Alpha virt. eigenvalues -- 3.08978 3.16796 3.35250 3.44490 3.82099 Alpha virt. eigenvalues -- 4.18432 4.49774 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18407 -10.18315 -0.75549 -0.58173 -0.45981 1 1 C 1S 0.70178 0.70215 -0.16136 -0.12301 0.00000 2 2S 0.03436 0.03510 0.31264 0.24885 0.00000 3 2PX 0.00035 -0.00026 -0.10350 0.17054 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.32933 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S -0.00599 -0.01236 0.22713 0.22307 0.00000 7 3PX -0.00072 0.00213 -0.00628 0.06086 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.11617 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00661 -0.00605 0.00538 -0.01275 0.00000 11 4YY -0.00679 -0.00633 -0.01006 0.00344 0.00000 12 4ZZ -0.00701 -0.00682 -0.01671 -0.01104 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00288 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70178 -0.70215 -0.16136 0.12301 0.00000 17 2S 0.03436 -0.03510 0.31264 -0.24885 0.00000 18 2PX -0.00035 -0.00026 0.10350 0.17054 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.32933 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00599 0.01236 0.22713 -0.22307 0.00000 22 3PX 0.00072 0.00213 0.00628 0.06086 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.11617 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00661 0.00605 0.00538 0.01275 0.00000 26 4YY -0.00679 0.00633 -0.01006 -0.00344 0.00000 27 4ZZ -0.00701 0.00682 -0.01671 0.01104 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.00288 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00033 -0.00028 0.08705 0.14889 0.15582 32 2S 0.00154 0.00141 0.02205 0.07321 0.11968 33 3PX -0.00001 0.00008 -0.00635 -0.00406 -0.00627 34 3PY 0.00010 0.00023 -0.00749 -0.00993 -0.00288 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00033 -0.00028 0.08705 0.14889 -0.15582 37 2S 0.00154 0.00141 0.02205 0.07321 -0.11968 38 3PX -0.00001 0.00008 -0.00635 -0.00406 0.00627 39 3PY -0.00010 -0.00023 0.00749 0.00993 -0.00288 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00033 0.00028 0.08705 -0.14889 -0.15582 42 2S 0.00154 -0.00141 0.02205 -0.07321 -0.11968 43 3PX 0.00001 0.00008 0.00635 -0.00406 -0.00627 44 3PY -0.00010 0.00023 0.00749 -0.00993 -0.00288 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00033 0.00028 0.08705 -0.14889 0.15582 47 2S 0.00154 -0.00141 0.02205 -0.07321 0.11968 48 3PX 0.00001 0.00008 0.00635 -0.00406 0.00627 49 3PY 0.00010 -0.00023 -0.00749 0.00993 -0.00288 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.42370 -0.34887 -0.26811 0.01719 0.12772 1 1 C 1S 0.01516 0.00000 0.00000 0.00000 -0.08094 2 2S -0.03252 0.00000 0.00000 0.00000 0.12611 3 2PX 0.41251 0.00000 0.00000 0.00000 0.18381 4 2PY 0.00000 0.30749 -0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00001 0.40109 0.41767 0.00000 6 3S -0.01230 0.00000 0.00000 0.00000 1.41445 7 3PX 0.13231 0.00000 0.00000 0.00000 0.61628 8 3PY 0.00000 0.10575 -0.00001 -0.00001 0.00000 9 3PZ 0.00000 0.00000 0.28091 0.62193 0.00000 10 4XX -0.00640 0.00000 0.00000 0.00000 0.00261 11 4YY 0.01787 0.00000 0.00000 0.00000 -0.01453 12 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00364 13 4XY 0.00000 0.02817 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01726 0.02337 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01516 0.00000 0.00000 0.00000 -0.08094 17 2S -0.03252 0.00000 0.00000 0.00000 0.12611 18 2PX -0.41251 0.00000 0.00000 0.00000 -0.18381 19 2PY 0.00000 -0.30749 -0.00001 0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.40109 -0.41767 0.00000 21 3S -0.01230 0.00000 0.00000 0.00000 1.41445 22 3PX -0.13231 0.00000 0.00000 0.00000 -0.61628 23 3PY 0.00000 -0.10575 -0.00001 0.00001 0.00000 24 3PZ 0.00000 0.00000 0.28091 -0.62193 0.00000 25 4XX -0.00640 0.00000 0.00000 0.00000 0.00261 26 4YY 0.01787 0.00000 0.00000 0.00000 -0.01453 27 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00364 28 4XY 0.00000 0.02817 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01726 0.02337 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.12630 0.19831 0.00000 0.00000 -0.03333 32 2S 0.11024 0.20758 0.00000 0.00000 -1.00288 33 3PX 0.00417 -0.00454 0.00000 0.00000 0.00435 34 3PY -0.00550 -0.00229 0.00000 0.00000 -0.00640 35 3PZ 0.00000 0.00000 0.00972 0.01606 0.00000 36 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0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.71065 3 2PX 0.77012 4 2PY 0.72744 5 2PZ 0.55048 6 3S 0.55672 7 3PX 0.20602 8 3PY 0.26693 9 3PZ 0.43922 10 4XX -0.00228 11 4YY -0.00743 12 4ZZ -0.02565 13 4XY 0.01432 14 4XZ 0.00493 15 4YZ 0.00000 16 2 C 1S 1.99177 17 2S 0.71065 18 2PX 0.77012 19 2PY 0.72744 20 2PZ 0.55048 21 3S 0.55672 22 3PX 0.20602 23 3PY 0.26693 24 3PZ 0.43922 25 4XX -0.00228 26 4YY -0.00743 27 4ZZ -0.02565 28 4XY 0.01432 29 4XZ 0.00493 30 4YZ 0.00000 31 3 H 1S 0.53564 32 2S 0.34993 33 3PX 0.00394 34 3PY 0.00619 35 3PZ 0.00269 36 4 H 1S 0.53564 37 2S 0.34993 38 3PX 0.00394 39 3PY 0.00619 40 3PZ 0.00269 41 5 H 1S 0.53564 42 2S 0.34993 43 3PX 0.00394 44 3PY 0.00619 45 3PZ 0.00269 46 6 H 1S 0.53564 47 2S 0.34993 48 3PX 0.00394 49 3PY 0.00619 50 3PZ 0.00269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809908 0.684922 0.388013 0.388013 -0.033810 -0.033810 2 C 0.684922 4.809908 -0.033810 -0.033810 0.388013 0.388013 3 H 0.388013 -0.033810 0.598202 -0.049991 0.005336 -0.009366 4 H 0.388013 -0.033810 -0.049991 0.598202 -0.009366 0.005336 5 H -0.033810 0.388013 0.005336 -0.009366 0.598202 -0.049991 6 H -0.033810 0.388013 -0.009366 0.005336 -0.049991 0.598202 Mulliken charges: 1 1 C -0.203234 2 C -0.203234 3 H 0.101617 4 H 0.101617 5 H 0.101617 6 H 0.101617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.2249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7792 YY= -12.3186 ZZ= -14.9458 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2353 YY= 0.6960 ZZ= -1.9313 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.5696 YYYY= -26.1742 ZZZZ= -15.4026 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -13.3901 XXZZ= -14.6634 YYZZ= -7.4541 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.341705320560D+01 E-N=-2.482546120825D+02 KE= 7.781060538681D+01 Symmetry AG KE= 3.950452616062D+01 Symmetry AU KE= 3.830607922618D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184065 15.872532 2 O -10.183150 15.887126 3 O -0.755488 1.552313 4 O -0.581733 1.278836 5 O -0.459806 0.943116 6 O -0.423703 1.279187 7 O -0.348870 1.048231 8 O -0.268108 1.043961 9 V 0.017191 1.232936 10 V 0.127715 0.894705 11 V 0.140182 0.908625 12 V 0.157368 1.130166 13 V 0.245966 0.969250 14 V 0.337415 1.107081 15 V 0.473521 1.437162 16 V 0.547910 1.984241 17 V 0.552433 1.532601 18 V 0.637254 2.264327 19 V 0.661094 1.518751 20 V 0.697727 2.528800 21 V 0.832807 2.300377 22 V 0.847338 2.724053 23 V 0.921543 2.662590 24 V 0.930030 2.477608 25 V 1.102260 2.351508 26 V 1.149957 2.081613 27 V 1.384725 2.506669 28 V 1.389644 2.403328 29 V 1.534780 2.513676 30 V 1.837011 2.967984 31 V 1.909276 3.130501 32 V 1.945315 3.089937 33 V 2.035505 3.157113 34 V 2.095867 3.038341 35 V 2.117780 3.081980 36 V 2.197807 3.031238 37 V 2.383767 3.273699 38 V 2.434672 3.336375 39 V 2.506255 4.108396 40 V 2.657930 3.724216 41 V 2.667322 3.901755 42 V 2.669417 3.650262 43 V 2.784208 3.810593 44 V 3.089780 4.622041 45 V 3.167961 4.692323 46 V 3.352503 5.099017 47 V 3.444896 5.409863 48 V 3.820990 5.478170 49 V 4.184324 10.000479 50 V 4.497737 9.556420 Total kinetic energy from orbitals= 7.781060538681D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003941522 0.000000000 0.000000064 2 6 -0.003941522 0.000000000 -0.000000064 3 1 -0.001912758 0.006093696 0.000000100 4 1 -0.001912758 -0.006093696 -0.000000143 5 1 0.001912758 -0.006093696 -0.000000100 6 1 0.001912758 0.006093696 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.006093696 RMS 0.003284968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006756193 RMS 0.003667934 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60144 R2 0.00000 0.35786 R3 0.00000 0.00000 0.35786 R4 0.00000 0.00000 0.00000 0.35786 R5 0.00000 0.00000 0.00000 0.00000 0.35786 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03050 D2 0.00000 0.00000 0.03050 D3 0.00000 0.00000 0.00000 0.03050 D4 0.00000 0.00000 0.00000 0.00000 0.03050 ITU= 0 Eigenvalues --- 0.03050 0.03050 0.03050 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35786 Eigenvalues --- 0.35786 0.60144 RFO step: Lambda=-1.03111465D-03 EMin= 3.05022571D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02285671 RMS(Int)= 0.00025378 Iteration 2 RMS(Cart)= 0.00026253 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.63D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50826 0.00012 0.00000 0.00019 0.00019 2.50846 R2 2.04417 0.00403 0.00000 0.01122 0.01122 2.05539 R3 2.04417 0.00403 0.00000 0.01122 0.01122 2.05539 R4 2.04417 0.00403 0.00000 0.01122 0.01122 2.05539 R5 2.04417 0.00403 0.00000 0.01122 0.01122 2.05539 A1 2.15530 -0.00338 0.00000 -0.02098 -0.02098 2.13433 A2 2.15530 -0.00338 0.00000 -0.02098 -0.02098 2.13433 A3 1.97258 0.00676 0.00000 0.04196 0.04196 2.01453 A4 2.15530 -0.00338 0.00000 -0.02098 -0.02098 2.13433 A5 2.15530 -0.00338 0.00000 -0.02098 -0.02098 2.13433 A6 1.97258 0.00676 0.00000 0.04196 0.04196 2.01453 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006756 0.000450 NO RMS Force 0.003668 0.000300 NO Maximum Displacement 0.032770 0.001800 NO RMS Displacement 0.022915 0.001200 NO Predicted change in Energy=-5.185394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663709 0.000000 0.000003 2 6 0 -0.663709 0.000000 -0.000003 3 1 0 1.244712 0.919487 0.000024 4 1 0 1.244712 -0.919487 -0.000012 5 1 0 -1.244712 -0.919487 -0.000024 6 1 0 -1.244712 0.919487 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327418 0.000000 3 H 1.087668 2.118379 0.000000 4 H 1.087668 2.118379 1.838974 0.000000 5 H 2.118379 1.087668 3.095006 2.489425 0.000000 6 H 2.118379 1.087668 2.489425 3.095006 1.838974 6 6 H 0.000000 Stoichiometry C2H4 Framework group CI[X(C2H4)] Deg. of freedom 6 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663709 0.000000 0.000003 2 6 0 -0.663709 0.000000 -0.000003 3 1 0 1.244712 0.919487 0.000024 4 1 0 1.244712 -0.919487 -0.000012 5 1 0 -1.244712 -0.919487 -0.000024 6 1 0 -1.244712 0.919487 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 148.2793744 30.0499619 24.9862958 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of AG symmetry. There are 25 symmetry adapted cartesian basis functions of AU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 25 symmetry adapted basis functions of AU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3659259913 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 50 RedAO= T EigKep= 4.87D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\ethylene JMol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 ints in memory in symmetry-blocked form, NReq=1714690. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5937574626 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004999714 0.000000000 0.000000022 2 6 -0.004999714 0.000000000 -0.000000022 3 1 -0.001344999 0.000249434 -0.000000001 4 1 -0.001344999 -0.000249434 -0.000000011 5 1 0.001344999 -0.000249434 0.000000001 6 1 0.001344999 0.000249434 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.004999714 RMS 0.001786978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309717 RMS 0.001015037 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.12D-04 DEPred=-5.19D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 5.0454D-01 2.2817D-01 Trust test= 1.18D+00 RLast= 7.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60720 R2 -0.01237 0.36678 R3 -0.01237 0.00892 0.36678 R4 -0.01237 0.00892 0.00892 0.36678 R5 -0.01237 0.00892 0.00892 0.00892 0.36678 A1 0.00697 -0.00048 -0.00048 -0.00048 -0.00048 A2 0.00697 -0.00048 -0.00048 -0.00048 -0.00048 A3 -0.01395 0.00096 0.00096 0.00096 0.00096 A4 0.00697 -0.00048 -0.00048 -0.00048 -0.00048 A5 0.00697 -0.00048 -0.00048 -0.00048 -0.00048 A6 -0.01395 0.00096 0.00096 0.00096 0.00096 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15655 A2 -0.00345 0.15655 A3 0.00690 0.00690 0.14619 A4 -0.00345 -0.00345 0.00690 0.15655 A5 -0.00345 -0.00345 0.00690 -0.00345 0.15655 A6 0.00690 0.00690 -0.01381 0.00690 0.00690 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14619 D1 0.00000 0.03050 D2 0.00000 0.00000 0.03050 D3 0.00000 0.00000 0.00000 0.03050 D4 0.00000 0.00000 0.00000 0.00000 0.03050 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03050 0.03050 0.03050 0.11737 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35786 Eigenvalues --- 0.39069 0.61123 RFO step: Lambda=-4.74720019D-05 EMin= 3.05022571D-02 Quartic linear search produced a step of 0.23963. Iteration 1 RMS(Cart)= 0.00722217 RMS(Int)= 0.00003201 Iteration 2 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50846 0.00231 0.00005 0.00472 0.00477 2.51323 R2 2.05539 -0.00051 0.00269 -0.00393 -0.00124 2.05416 R3 2.05539 -0.00051 0.00269 -0.00393 -0.00124 2.05416 R4 2.05539 -0.00051 0.00269 -0.00393 -0.00124 2.05416 R5 2.05539 -0.00051 0.00269 -0.00393 -0.00124 2.05416 A1 2.13433 -0.00087 -0.00503 -0.00271 -0.00774 2.12659 A2 2.13433 -0.00087 -0.00503 -0.00271 -0.00774 2.12659 A3 2.01453 0.00174 0.01005 0.00542 0.01547 2.03001 A4 2.13433 -0.00087 -0.00503 -0.00271 -0.00774 2.12659 A5 2.13433 -0.00087 -0.00503 -0.00271 -0.00774 2.12659 A6 2.01453 0.00174 0.01005 0.00542 0.01547 2.03001 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002310 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.011744 0.001800 NO RMS Displacement 0.007218 0.001200 NO Predicted change in Energy=-4.664797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664971 0.000000 0.000003 2 6 0 -0.664971 0.000000 -0.000003 3 1 0 1.238498 0.923398 0.000024 4 1 0 1.238498 -0.923398 -0.000013 5 1 0 -1.238498 -0.923398 -0.000024 6 1 0 -1.238498 0.923398 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329942 0.000000 3 H 1.087013 2.115622 0.000000 4 H 1.087013 2.115622 1.846797 0.000000 5 H 2.115622 1.087013 3.089686 2.476995 0.000000 6 H 2.115622 1.087013 2.476995 3.089686 1.846797 6 6 H 0.000000 Stoichiometry C2H4 Framework group CI[X(C2H4)] Deg. of freedom 6 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664971 0.000000 0.000003 2 6 0 -0.664971 0.000000 -0.000003 3 1 0 1.238498 0.923398 0.000024 4 1 0 1.238498 -0.923398 -0.000013 5 1 0 -1.238498 -0.923398 -0.000024 6 1 0 -1.238498 0.923398 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0259321 30.0892802 24.9775523 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of AG symmetry. There are 25 symmetry adapted cartesian basis functions of AU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 25 symmetry adapted basis functions of AU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3538249139 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 50 RedAO= T EigKep= 4.89D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\ethylene JMol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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(RB3LYP) = -78.5938075152 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554133 0.000000000 -0.000000002 2 6 -0.000554133 0.000000000 0.000000002 3 1 -0.000174184 -0.000168864 -0.000000003 4 1 -0.000174184 0.000168864 0.000000004 5 1 0.000174184 0.000168864 0.000000003 6 1 0.000174184 -0.000168864 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554133 RMS 0.000217249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235350 RMS 0.000137452 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.01D-05 DEPred=-4.66D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.2001D-02 Trust test= 1.07D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60199 R2 -0.00813 0.36680 R3 -0.00813 0.00894 0.36680 R4 -0.00813 0.00894 0.00894 0.36680 R5 -0.00813 0.00894 0.00894 0.00894 0.36680 A1 0.00869 -0.00273 -0.00273 -0.00273 -0.00273 A2 0.00869 -0.00273 -0.00273 -0.00273 -0.00273 A3 -0.01739 0.00546 0.00546 0.00546 0.00546 A4 0.00869 -0.00273 -0.00273 -0.00273 -0.00273 A5 0.00869 -0.00273 -0.00273 -0.00273 -0.00273 A6 -0.01739 0.00546 0.00546 0.00546 0.00546 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15620 A2 -0.00380 0.15620 A3 0.00760 0.00760 0.14480 A4 -0.00380 -0.00380 0.00760 0.15620 A5 -0.00380 -0.00380 0.00760 -0.00380 0.15620 A6 0.00760 0.00760 -0.01520 0.00760 0.00760 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14480 D1 0.00000 0.03050 D2 0.00000 0.00000 0.03050 D3 0.00000 0.00000 0.00000 0.03050 D4 0.00000 0.00000 0.00000 0.00000 0.03050 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03050 0.03050 0.03050 0.11140 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35786 Eigenvalues --- 0.39334 0.60527 RFO step: Lambda=-4.90324601D-07 EMin= 3.05022571D-02 Quartic linear search produced a step of 0.06685. Iteration 1 RMS(Cart)= 0.00047714 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51323 0.00021 0.00032 0.00007 0.00039 2.51361 R2 2.05416 -0.00024 -0.00008 -0.00054 -0.00063 2.05353 R3 2.05416 -0.00024 -0.00008 -0.00054 -0.00063 2.05353 R4 2.05416 -0.00024 -0.00008 -0.00054 -0.00063 2.05353 R5 2.05416 -0.00024 -0.00008 -0.00054 -0.00063 2.05353 A1 2.12659 -0.00004 -0.00052 0.00007 -0.00044 2.12615 A2 2.12659 -0.00004 -0.00052 0.00007 -0.00044 2.12615 A3 2.03001 0.00008 0.00103 -0.00015 0.00089 2.03089 A4 2.12659 -0.00004 -0.00052 0.00007 -0.00044 2.12615 A5 2.12659 -0.00004 -0.00052 0.00007 -0.00044 2.12615 A6 2.03001 0.00008 0.00103 -0.00015 0.00089 2.03089 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.000912 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-4.413289D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3299 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.087 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.087 -DE/DX = -0.0002 ! ! R4 R(2,5) 1.087 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.087 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 121.8446 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8446 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3108 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 121.8446 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8446 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.3108 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664971 0.000000 0.000003 2 6 0 -0.664971 0.000000 -0.000003 3 1 0 1.238498 0.923398 0.000024 4 1 0 1.238498 -0.923398 -0.000013 5 1 0 -1.238498 -0.923398 -0.000024 6 1 0 -1.238498 0.923398 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329942 0.000000 3 H 1.087013 2.115622 0.000000 4 H 1.087013 2.115622 1.846797 0.000000 5 H 2.115622 1.087013 3.089686 2.476995 0.000000 6 H 2.115622 1.087013 2.476995 3.089686 1.846797 6 6 H 0.000000 Stoichiometry C2H4 Framework group CI[X(C2H4)] Deg. of freedom 6 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664971 0.000000 0.000003 2 6 0 -0.664971 0.000000 -0.000003 3 1 0 1.238498 0.923398 0.000024 4 1 0 1.238498 -0.923398 -0.000013 5 1 0 -1.238498 -0.923398 -0.000024 6 1 0 -1.238498 0.923398 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0259321 30.0892802 24.9775523 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18447 -10.18357 -0.75517 -0.57648 -0.46385 Alpha occ. eigenvalues -- -0.41589 -0.35168 -0.26750 Alpha virt. eigenvalues -- 0.01744 0.12234 0.14038 0.15798 0.24444 Alpha virt. eigenvalues -- 0.33146 0.47285 0.54821 0.56350 0.63741 Alpha virt. eigenvalues -- 0.65384 0.69925 0.83078 0.84434 0.91302 Alpha virt. eigenvalues -- 0.92152 1.10268 1.18811 1.38522 1.39103 Alpha virt. eigenvalues -- 1.52952 1.83755 1.88786 1.95883 2.03702 Alpha virt. eigenvalues -- 2.04303 2.12944 2.21331 2.36498 2.44547 Alpha virt. eigenvalues -- 2.50914 2.62297 2.67833 2.67908 2.75729 Alpha virt. eigenvalues -- 3.02323 3.16731 3.33694 3.46858 3.76874 Alpha virt. eigenvalues -- 4.17903 4.49551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18447 -10.18357 -0.75517 -0.57648 -0.46385 1 1 C 1S 0.70179 0.70215 -0.16092 -0.12353 0.00000 2 2S 0.03433 0.03506 0.31192 0.25034 0.00000 3 2PX 0.00033 -0.00024 -0.10542 0.16872 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.32747 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S -0.00593 -0.01247 0.22627 0.22825 0.00000 7 3PX -0.00064 0.00226 -0.00756 0.05973 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.11518 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00663 -0.00609 0.00519 -0.01358 0.00000 11 4YY -0.00676 -0.00628 -0.00963 0.00406 0.00000 12 4ZZ -0.00699 -0.00680 -0.01672 -0.01098 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00244 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70179 -0.70215 -0.16092 0.12353 0.00000 17 2S 0.03433 -0.03506 0.31192 -0.25034 0.00000 18 2PX -0.00033 -0.00024 0.10542 0.16872 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.32747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00593 0.01247 0.22627 -0.22825 0.00000 22 3PX 0.00064 0.00226 0.00756 0.05973 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.11518 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00663 0.00609 0.00519 0.01358 0.00000 26 4YY -0.00676 0.00628 -0.00963 -0.00406 0.00000 27 4ZZ -0.00699 0.00680 -0.01672 0.01098 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.00244 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00033 -0.00028 0.08665 0.14821 0.15613 32 2S 0.00150 0.00139 0.02264 0.07460 0.11842 33 3PX -0.00001 0.00009 -0.00621 -0.00380 -0.00615 34 3PY 0.00010 0.00023 -0.00757 -0.00990 -0.00316 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00033 -0.00028 0.08665 0.14821 -0.15613 37 2S 0.00150 0.00139 0.02264 0.07460 -0.11842 38 3PX -0.00001 0.00009 -0.00621 -0.00380 0.00615 39 3PY -0.00010 -0.00023 0.00757 0.00990 -0.00316 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00033 0.00028 0.08665 -0.14821 -0.15613 42 2S 0.00150 -0.00139 0.02264 -0.07460 -0.11842 43 3PX 0.00001 0.00009 0.00621 -0.00380 -0.00615 44 3PY -0.00010 0.00023 0.00757 -0.00990 -0.00316 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00033 0.00028 0.08665 -0.14821 0.15613 47 2S 0.00150 -0.00139 0.02264 -0.07460 0.11842 48 3PX 0.00001 0.00009 0.00621 -0.00380 0.00615 49 3PY 0.00010 -0.00023 -0.00757 0.00990 -0.00316 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.41589 -0.35168 -0.26750 0.01744 0.12234 1 1 C 1S 0.01426 0.00000 0.00000 0.00000 -0.08177 2 2S -0.03129 0.00000 0.00000 0.00000 0.12802 3 2PX 0.41308 0.00000 0.00000 0.00000 0.18073 4 2PY 0.00000 0.30714 -0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00001 0.40061 0.41819 0.00000 6 3S -0.00902 0.00000 0.00000 0.00000 1.37312 7 3PX 0.13609 0.00000 0.00000 0.00000 0.58577 8 3PY 0.00000 0.10472 -0.00001 -0.00001 0.00000 9 3PZ 0.00000 0.00000 0.28161 0.62047 0.00000 10 4XX -0.00722 0.00000 0.00000 0.00000 0.00256 11 4YY 0.01841 0.00000 0.00000 0.00000 -0.01592 12 4ZZ 0.00062 0.00000 0.00000 0.00000 -0.00329 13 4XY 0.00000 0.02734 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01741 0.02292 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01426 0.00000 0.00000 0.00000 -0.08177 17 2S -0.03129 0.00000 0.00000 0.00000 0.12802 18 2PX -0.41308 0.00000 0.00000 0.00000 -0.18073 19 2PY 0.00000 -0.30714 -0.00001 0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.40061 -0.41819 0.00000 21 3S -0.00902 0.00000 0.00000 0.00000 1.37312 22 3PX -0.13609 0.00000 0.00000 0.00000 -0.58577 23 3PY 0.00000 -0.10472 -0.00001 0.00001 0.00000 24 3PZ 0.00000 0.00000 0.28161 -0.62047 0.00000 25 4XX -0.00722 0.00000 0.00000 0.00000 0.00256 26 4YY 0.01841 0.00000 0.00000 0.00000 -0.01592 27 4ZZ 0.00062 0.00000 0.00000 0.00000 -0.00329 28 4XY 0.00000 0.02734 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01741 0.02292 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.12525 0.19839 0.00000 0.00000 -0.03941 32 2S 0.11214 0.20570 0.00000 0.00000 -0.97231 33 3PX 0.00441 -0.00434 0.00000 0.00000 0.00500 34 3PY -0.00529 -0.00285 0.00000 0.00000 -0.00699 35 3PZ 0.00000 0.00000 0.00973 0.01591 0.00000 36 4 H 1S 0.12525 -0.19839 0.00000 0.00000 -0.03941 37 2S 0.11214 -0.20570 0.00000 0.00000 -0.97231 38 3PX 0.00441 0.00434 0.00000 0.00000 0.00500 39 3PY 0.00529 -0.00285 0.00000 0.00000 0.00699 40 3PZ 0.00000 0.00000 0.00973 0.01591 0.00000 41 5 H 1S 0.12525 0.19839 0.00000 0.00000 -0.03941 42 2S 0.11214 0.20570 0.00000 0.00000 -0.97231 43 3PX -0.00441 0.00434 0.00000 0.00000 -0.00500 44 3PY 0.00529 0.00285 0.00000 0.00000 0.00699 45 3PZ 0.00000 0.00000 0.00973 -0.01591 0.00000 46 6 H 1S 0.12525 -0.19839 0.00000 0.00000 -0.03941 47 2S 0.11214 -0.20570 0.00000 0.00000 -0.97231 48 3PX -0.00441 -0.00434 0.00000 0.00000 -0.00500 49 3PY -0.00529 0.00285 0.00000 0.00000 -0.00699 50 3PZ 0.00000 0.00000 0.00973 -0.01591 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.14038 0.15798 0.24444 0.33146 0.47285 1 1 C 1S 0.00000 -0.11432 0.00000 -0.07046 0.02165 2 2S 0.00000 0.16265 0.00000 0.03528 0.18466 3 2PX 0.00000 0.11421 0.00000 -0.20012 -0.54762 4 2PY -0.30070 0.00000 0.32771 0.00000 0.00000 5 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 6 3S 0.00000 1.82410 0.00000 2.92283 0.27752 7 3PX 0.00000 0.10122 0.00000 -2.79239 1.03987 8 3PY -0.70322 0.00000 1.66296 0.00000 0.00000 9 3PZ -0.00001 0.00000 0.00003 -0.00001 0.00000 10 4XX 0.00000 -0.01185 0.00000 -0.01578 0.08091 11 4YY 0.00000 -0.00759 0.00000 0.02667 -0.01277 12 4ZZ 0.00000 -0.00925 0.00000 -0.00953 -0.00330 13 4XY 0.02946 0.00000 0.01911 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.11432 0.00000 0.07046 0.02165 17 2S 0.00000 -0.16265 0.00000 -0.03528 0.18466 18 2PX 0.00000 0.11421 0.00000 -0.20012 0.54762 19 2PY -0.30070 0.00000 -0.32771 0.00000 0.00000 20 2PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 21 3S 0.00000 -1.82410 0.00000 -2.92283 0.27752 22 3PX 0.00000 0.10122 0.00000 -2.79239 -1.03987 23 3PY -0.70322 0.00000 -1.66296 0.00000 0.00000 24 3PZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 25 4XX 0.00000 0.01185 0.00000 0.01578 0.08091 26 4YY 0.00000 0.00759 0.00000 -0.02667 -0.01277 27 4ZZ 0.00000 0.00925 0.00000 0.00953 -0.00330 28 4XY -0.02946 0.00000 0.01911 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.07563 -0.05049 0.01907 0.08375 -0.06887 32 2S 0.99320 -0.99338 -1.48650 0.53805 -0.12649 33 3PX 0.00794 -0.00354 0.00017 -0.01254 0.03591 34 3PY 0.00145 -0.00535 0.00039 0.01089 0.00638 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.07563 -0.05049 -0.01907 0.08375 -0.06887 37 2S -0.99320 -0.99338 1.48650 0.53805 -0.12649 38 3PX -0.00794 -0.00354 -0.00017 -0.01254 0.03591 39 3PY 0.00145 0.00535 0.00039 -0.01089 -0.00638 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.07563 0.05049 0.01907 -0.08375 -0.06887 42 2S -0.99320 0.99338 -1.48650 -0.53805 -0.12649 43 3PX 0.00794 -0.00354 -0.00017 -0.01254 -0.03591 44 3PY 0.00145 -0.00535 -0.00039 0.01089 -0.00638 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.07563 0.05049 -0.01907 -0.08375 -0.06887 47 2S 0.99320 0.99338 1.48650 -0.53805 -0.12649 48 3PX -0.00794 -0.00354 0.00017 -0.01254 -0.03591 49 3PY 0.00145 0.00535 -0.00039 -0.01089 0.00638 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.54821 0.56350 0.63741 0.65384 0.69925 1 1 C 1S 0.00000 0.00000 0.00000 -0.03832 -0.08694 2 2S 0.00000 0.00000 0.00000 -0.68685 0.04392 3 2PX 0.00000 0.00000 0.00000 0.02701 -0.63763 4 2PY -0.00001 -0.40479 0.00002 0.00000 0.00000 5 2PZ 0.72948 -0.00001 -0.78374 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.29020 0.34275 7 3PX 0.00000 0.00000 -0.00001 0.31542 0.78344 8 3PY 0.00001 0.76911 -0.00002 0.00000 0.00000 9 3PZ -0.65056 0.00002 1.14302 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.08103 -0.16419 11 4YY 0.00000 0.00000 0.00000 -0.16530 -0.05053 12 4ZZ 0.00000 0.00000 0.00000 0.05892 0.08971 13 4XY 0.00000 -0.08504 0.00000 0.00000 0.00000 14 4XZ -0.05592 0.00000 -0.01956 0.00000 0.00000 15 4YZ 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0.00000 0.00026 34 3PY 0.00000 0.00000 0.00000 0.00040 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 36 4 H 1S -0.00052 -0.00859 0.00000 0.00005 0.00000 37 2S -0.00859 -0.02822 0.00000 0.00010 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00005 0.00010 0.00000 0.00001 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 42 2S 0.00042 0.00458 -0.00001 0.00000 0.00000 43 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00002 -0.00130 0.00000 0.00000 0.00000 47 2S -0.00130 -0.00710 -0.00005 0.00000 0.00000 48 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21779 37 2S 0.11370 0.14999 38 3PX 0.00000 0.00000 0.00026 39 3PY 0.00000 0.00000 0.00000 0.00040 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 41 5 H 1S -0.00002 -0.00130 0.00000 0.00000 0.00000 42 2S -0.00130 -0.00710 -0.00005 0.00000 0.00000 43 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 47 2S 0.00042 0.00458 -0.00001 0.00000 0.00000 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.21779 42 2S 0.11370 0.14999 43 3PX 0.00000 0.00000 0.00026 44 3PY 0.00000 0.00000 0.00000 0.00040 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 46 6 H 1S -0.00052 -0.00859 0.00000 0.00005 0.00000 47 2S -0.00859 -0.02822 0.00000 0.00010 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00005 0.00010 0.00000 0.00001 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21779 47 2S 0.11370 0.14999 48 3PX 0.00000 0.00000 0.00026 49 3PY 0.00000 0.00000 0.00000 0.00040 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.71061 3 2PX 0.76828 4 2PY 0.72455 5 2PZ 0.54934 6 3S 0.56038 7 3PX 0.20767 8 3PY 0.26547 9 3PZ 0.44035 10 4XX -0.00287 11 4YY -0.00612 12 4ZZ -0.02561 13 4XY 0.01362 14 4XZ 0.00496 15 4YZ 0.00000 16 2 C 1S 1.99178 17 2S 0.71061 18 2PX 0.76828 19 2PY 0.72455 20 2PZ 0.54934 21 3S 0.56038 22 3PX 0.20767 23 3PY 0.26547 24 3PZ 0.44035 25 4XX -0.00287 26 4YY -0.00612 27 4ZZ -0.02561 28 4XY 0.01362 29 4XZ 0.00496 30 4YZ 0.00000 31 3 H 1S 0.53350 32 2S 0.35259 33 3PX 0.00376 34 3PY 0.00627 35 3PZ 0.00267 36 4 H 1S 0.53350 37 2S 0.35259 38 3PX 0.00376 39 3PY 0.00627 40 3PZ 0.00267 41 5 H 1S 0.53350 42 2S 0.35259 43 3PX 0.00376 44 3PY 0.00627 45 3PZ 0.00267 46 6 H 1S 0.53350 47 2S 0.35259 48 3PX 0.00376 49 3PY 0.00627 50 3PZ 0.00267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817386 0.679478 0.388009 0.388009 -0.035242 -0.035242 2 C 0.679478 4.817386 -0.035242 -0.035242 0.388009 0.388009 3 H 0.388009 -0.035242 0.596033 -0.045599 0.005411 -0.009810 4 H 0.388009 -0.035242 -0.045599 0.596033 -0.009810 0.005411 5 H -0.035242 0.388009 0.005411 -0.009810 0.596033 -0.045599 6 H -0.035242 0.388009 -0.009810 0.005411 -0.045599 0.596033 Mulliken charges: 1 1 C -0.202398 2 C -0.202398 3 H 0.101199 4 H 0.101199 5 H 0.101199 6 H 0.101199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.1465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0253 YY= -12.1423 ZZ= -14.9831 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0250 YY= 0.9079 ZZ= -1.9329 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.8856 YYYY= -26.4313 ZZZZ= -15.4673 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -13.3087 XXZZ= -14.5952 YYZZ= -7.5747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.335382491393D+01 E-N=-2.481155807561D+02 KE= 7.777939281961D+01 Symmetry AG KE= 3.948477102586D+01 Symmetry AU KE= 3.829462179375D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184468 15.873037 2 O -10.183569 15.887383 3 O -0.755174 1.546837 4 O -0.576476 1.281632 5 O -0.463852 0.935961 6 O -0.415892 1.277286 7 O -0.351681 1.045225 8 O -0.267497 1.042335 9 V 0.017440 1.234043 10 V 0.122339 0.901303 11 V 0.140377 0.903651 12 V 0.157977 1.135976 13 V 0.244438 0.962396 14 V 0.331461 1.097825 15 V 0.472847 1.436048 16 V 0.548210 1.987378 17 V 0.563495 1.546127 18 V 0.637414 2.262141 19 V 0.653844 1.524538 20 V 0.699246 2.573447 21 V 0.830782 2.316355 22 V 0.844339 2.723180 23 V 0.913024 2.625136 24 V 0.921518 2.446931 25 V 1.102683 2.328649 26 V 1.188110 2.128702 27 V 1.385224 2.397145 28 V 1.391026 2.513660 29 V 1.529515 2.507117 30 V 1.837548 2.965636 31 V 1.887862 3.086408 32 V 1.958835 3.112340 33 V 2.037022 3.152942 34 V 2.043028 2.991246 35 V 2.129439 3.085467 36 V 2.213308 3.059678 37 V 2.364980 3.246795 38 V 2.445468 3.348943 39 V 2.509138 4.093720 40 V 2.622967 3.691321 41 V 2.678326 3.660548 42 V 2.679084 3.923672 43 V 2.757288 3.780018 44 V 3.023227 4.516376 45 V 3.167314 4.650447 46 V 3.336937 5.072289 47 V 3.468578 5.490014 48 V 3.768735 5.396393 49 V 4.179030 10.000895 50 V 4.495510 9.540200 Total kinetic energy from orbitals= 7.777939281961D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d,p)|C2H4|NU414|19-Ja n-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,0.6649707546,0. ,0.0000031597|C,-0.6649707546,0.,-0.0000031597|H,1.2384975584,0.923398 2772,0.0000242758|H,1.2384975585,-0.9233982773,-0.0000125693|H,-1.2384 975584,-0.9233982772,-0.0000242758|H,-1.2384975585,0.9233982773,0.0000 125693||Version=EM64W-G09RevD.01|State=1-AG|HF=-78.5938075|RMSD=3.318e -009|RMSF=2.172e-004|Dipole=0.,0.,0.|Quadrupole=0.7620513,0.6749967,-1 .437048,0.,0.0000104,0.0000421|PG=CI [X(C2H4)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 16:52:04 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\ethylene JMol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6649707546,0.,0.0000031597 C,0,-0.6649707546,0.,-0.0000031597 H,0,1.2384975584,0.9233982772,0.0000242758 H,0,1.2384975585,-0.9233982773,-0.0000125693 H,0,-1.2384975584,-0.9233982772,-0.0000242758 H,0,-1.2384975585,0.9233982773,0.0000125693 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3299 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.8446 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8446 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.3108 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.8446 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.8446 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 116.3108 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664971 0.000000 0.000003 2 6 0 -0.664971 0.000000 -0.000003 3 1 0 1.238498 0.923398 0.000024 4 1 0 1.238498 -0.923398 -0.000013 5 1 0 -1.238498 -0.923398 -0.000024 6 1 0 -1.238498 0.923398 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329942 0.000000 3 H 1.087013 2.115622 0.000000 4 H 1.087013 2.115622 1.846797 0.000000 5 H 2.115622 1.087013 3.089686 2.476995 0.000000 6 H 2.115622 1.087013 2.476995 3.089686 1.846797 6 6 H 0.000000 Stoichiometry C2H4 Framework group CI[X(C2H4)] Deg. of freedom 6 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664971 0.000000 0.000003 2 6 0 -0.664971 0.000000 -0.000003 3 1 0 1.238498 0.923398 0.000024 4 1 0 1.238498 -0.923398 -0.000013 5 1 0 -1.238498 -0.923398 -0.000024 6 1 0 -1.238498 0.923398 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0259321 30.0892802 24.9775523 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.256612612567 0.000000000000 0.000005971013 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.256612612567 0.000000000000 0.000005971013 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.256612612567 0.000000000000 0.000005971013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.256612612567 0.000000000000 0.000005971013 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.256612612567 0.000000000000 -0.000005971013 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.256612612567 0.000000000000 -0.000005971013 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.256612612567 0.000000000000 -0.000005971013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.256612612567 0.000000000000 -0.000005971013 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.340421201572 1.744969855491 0.000045874549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 2.340421201572 1.744969855491 0.000045874549 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 2.340421201572 1.744969855491 0.000045874549 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 2.340421201802 -1.744969855619 -0.000023752561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 2.340421201802 -1.744969855619 -0.000023752561 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 2.340421201802 -1.744969855619 -0.000023752561 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 41 - 41 -2.340421201572 -1.744969855491 -0.000045874549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 42 - 42 -2.340421201572 -1.744969855491 -0.000045874549 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 P 1 bf 43 - 45 -2.340421201572 -1.744969855491 -0.000045874549 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 46 - 46 -2.340421201802 1.744969855619 0.000023752561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 47 - 47 -2.340421201802 1.744969855619 0.000023752561 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 P 1 bf 48 - 50 -2.340421201802 1.744969855619 0.000023752561 0.1100000000D+01 0.1000000000D+01 There are 25 symmetry adapted cartesian basis functions of AG symmetry. There are 25 symmetry adapted cartesian basis functions of AU symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 25 symmetry adapted basis functions of AU symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3538249139 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 50 RedAO= T EigKep= 4.89D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\ethylene JMol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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(RB3LYP) = -78.5938075152 A.U. after 1 cycles NFock= 1 Conv=0.24D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1687065. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.80D-15 8.33D-09 XBig12= 3.18D+01 4.81D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.80D-15 8.33D-09 XBig12= 7.01D+00 1.03D+00. 12 vectors produced by pass 2 Test12= 2.80D-15 8.33D-09 XBig12= 9.96D-02 1.02D-01. 12 vectors produced by pass 3 Test12= 2.80D-15 8.33D-09 XBig12= 4.22D-04 9.55D-03. 12 vectors produced by pass 4 Test12= 2.80D-15 8.33D-09 XBig12= 2.73D-06 4.78D-04. 6 vectors produced by pass 5 Test12= 2.80D-15 8.33D-09 XBig12= 2.38D-09 1.47D-05. 1 vectors produced by pass 6 Test12= 2.80D-15 8.33D-09 XBig12= 2.03D-12 4.63D-07. 1 vectors produced by pass 7 Test12= 2.80D-15 8.33D-09 XBig12= 2.28D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 20.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18447 -10.18357 -0.75517 -0.57648 -0.46385 Alpha occ. eigenvalues -- -0.41589 -0.35168 -0.26750 Alpha virt. eigenvalues -- 0.01744 0.12234 0.14038 0.15798 0.24444 Alpha virt. eigenvalues -- 0.33146 0.47285 0.54821 0.56350 0.63741 Alpha virt. eigenvalues -- 0.65384 0.69925 0.83078 0.84434 0.91302 Alpha virt. eigenvalues -- 0.92152 1.10268 1.18811 1.38522 1.39103 Alpha virt. eigenvalues -- 1.52952 1.83755 1.88786 1.95883 2.03702 Alpha virt. eigenvalues -- 2.04303 2.12944 2.21331 2.36498 2.44547 Alpha virt. eigenvalues -- 2.50914 2.62297 2.67833 2.67908 2.75729 Alpha virt. eigenvalues -- 3.02323 3.16731 3.33694 3.46858 3.76874 Alpha virt. eigenvalues -- 4.17903 4.49551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18447 -10.18357 -0.75517 -0.57648 -0.46385 1 1 C 1S 0.70179 0.70215 -0.16092 -0.12353 0.00000 2 2S 0.03433 0.03506 0.31192 0.25034 0.00000 3 2PX 0.00033 -0.00024 -0.10542 0.16872 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.32747 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S -0.00593 -0.01247 0.22627 0.22825 0.00000 7 3PX -0.00064 0.00226 -0.00756 0.05973 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.11518 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00663 -0.00609 0.00519 -0.01358 0.00000 11 4YY -0.00676 -0.00628 -0.00963 0.00406 0.00000 12 4ZZ -0.00699 -0.00680 -0.01672 -0.01098 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00244 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70179 -0.70215 -0.16092 0.12353 0.00000 17 2S 0.03433 -0.03506 0.31192 -0.25034 0.00000 18 2PX -0.00033 -0.00024 0.10542 0.16872 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.32747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00593 0.01247 0.22627 -0.22825 0.00000 22 3PX 0.00064 0.00226 0.00756 0.05973 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.11518 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00663 0.00609 0.00519 0.01358 0.00000 26 4YY -0.00676 0.00628 -0.00963 -0.00406 0.00000 27 4ZZ -0.00699 0.00680 -0.01672 0.01098 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.00244 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00033 -0.00028 0.08665 0.14821 0.15613 32 2S 0.00150 0.00139 0.02264 0.07460 0.11842 33 3PX -0.00001 0.00009 -0.00621 -0.00380 -0.00615 34 3PY 0.00010 0.00023 -0.00757 -0.00990 -0.00316 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00033 -0.00028 0.08665 0.14821 -0.15613 37 2S 0.00150 0.00139 0.02264 0.07460 -0.11842 38 3PX -0.00001 0.00009 -0.00621 -0.00380 0.00615 39 3PY -0.00010 -0.00023 0.00757 0.00990 -0.00316 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00033 0.00028 0.08665 -0.14821 -0.15613 42 2S 0.00150 -0.00139 0.02264 -0.07460 -0.11842 43 3PX 0.00001 0.00009 0.00621 -0.00380 -0.00615 44 3PY -0.00010 0.00023 0.00757 -0.00990 -0.00316 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00033 0.00028 0.08665 -0.14821 0.15613 47 2S 0.00150 -0.00139 0.02264 -0.07460 0.11842 48 3PX 0.00001 0.00009 0.00621 -0.00380 0.00615 49 3PY 0.00010 -0.00023 -0.00757 0.00990 -0.00316 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.41589 -0.35168 -0.26750 0.01744 0.12234 1 1 C 1S 0.01426 0.00000 0.00000 0.00000 -0.08177 2 2S -0.03129 0.00000 0.00000 0.00000 0.12802 3 2PX 0.41308 0.00000 0.00000 0.00000 0.18073 4 2PY 0.00000 0.30714 -0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00001 0.40061 0.41819 0.00000 6 3S -0.00902 0.00000 0.00000 0.00000 1.37312 7 3PX 0.13609 0.00000 0.00000 0.00000 0.58577 8 3PY 0.00000 0.10472 -0.00001 -0.00001 0.00000 9 3PZ 0.00000 0.00000 0.28161 0.62047 0.00000 10 4XX -0.00722 0.00000 0.00000 0.00000 0.00256 11 4YY 0.01841 0.00000 0.00000 0.00000 -0.01592 12 4ZZ 0.00062 0.00000 0.00000 0.00000 -0.00329 13 4XY 0.00000 0.02734 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01741 0.02292 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01426 0.00000 0.00000 0.00000 -0.08177 17 2S -0.03129 0.00000 0.00000 0.00000 0.12802 18 2PX -0.41308 0.00000 0.00000 0.00000 -0.18073 19 2PY 0.00000 -0.30714 -0.00001 0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.40061 -0.41819 0.00000 21 3S -0.00902 0.00000 0.00000 0.00000 1.37312 22 3PX -0.13609 0.00000 0.00000 0.00000 -0.58577 23 3PY 0.00000 -0.10472 -0.00001 0.00001 0.00000 24 3PZ 0.00000 0.00000 0.28161 -0.62047 0.00000 25 4XX -0.00722 0.00000 0.00000 0.00000 0.00256 26 4YY 0.01841 0.00000 0.00000 0.00000 -0.01592 27 4ZZ 0.00062 0.00000 0.00000 0.00000 -0.00329 28 4XY 0.00000 0.02734 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01741 0.02292 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.12525 0.19839 0.00000 0.00000 -0.03941 32 2S 0.11214 0.20570 0.00000 0.00000 -0.97231 33 3PX 0.00441 -0.00434 0.00000 0.00000 0.00500 34 3PY -0.00529 -0.00285 0.00000 0.00000 -0.00699 35 3PZ 0.00000 0.00000 0.00973 0.01591 0.00000 36 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0.00000 0.00040 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.71061 3 2PX 0.76828 4 2PY 0.72455 5 2PZ 0.54934 6 3S 0.56038 7 3PX 0.20767 8 3PY 0.26547 9 3PZ 0.44035 10 4XX -0.00287 11 4YY -0.00612 12 4ZZ -0.02561 13 4XY 0.01362 14 4XZ 0.00496 15 4YZ 0.00000 16 2 C 1S 1.99178 17 2S 0.71061 18 2PX 0.76828 19 2PY 0.72455 20 2PZ 0.54934 21 3S 0.56038 22 3PX 0.20767 23 3PY 0.26547 24 3PZ 0.44035 25 4XX -0.00287 26 4YY -0.00612 27 4ZZ -0.02561 28 4XY 0.01362 29 4XZ 0.00496 30 4YZ 0.00000 31 3 H 1S 0.53350 32 2S 0.35259 33 3PX 0.00376 34 3PY 0.00627 35 3PZ 0.00267 36 4 H 1S 0.53350 37 2S 0.35259 38 3PX 0.00376 39 3PY 0.00627 40 3PZ 0.00267 41 5 H 1S 0.53350 42 2S 0.35259 43 3PX 0.00376 44 3PY 0.00627 45 3PZ 0.00267 46 6 H 1S 0.53350 47 2S 0.35259 48 3PX 0.00376 49 3PY 0.00627 50 3PZ 0.00267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817386 0.679478 0.388009 0.388009 -0.035242 -0.035242 2 C 0.679478 4.817386 -0.035242 -0.035242 0.388009 0.388009 3 H 0.388009 -0.035242 0.596033 -0.045599 0.005411 -0.009810 4 H 0.388009 -0.035242 -0.045599 0.596033 -0.009810 0.005411 5 H -0.035242 0.388009 0.005411 -0.009810 0.596033 -0.045599 6 H -0.035242 0.388009 -0.009810 0.005411 -0.045599 0.596033 Mulliken charges: 1 1 C -0.202398 2 C -0.202398 3 H 0.101199 4 H 0.101199 5 H 0.101199 6 H 0.101199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.042222 2 C -0.042222 3 H 0.021111 4 H 0.021111 5 H 0.021111 6 H 0.021111 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.1465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0253 YY= -12.1423 ZZ= -14.9831 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0250 YY= 0.9079 ZZ= -1.9329 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.8856 YYYY= -26.4313 ZZZZ= -15.4673 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -13.3087 XXZZ= -14.5952 YYZZ= -7.5747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.335382491393D+01 E-N=-2.481155807686D+02 KE= 7.777939283064D+01 Symmetry AG KE= 3.948477103631D+01 Symmetry AU KE= 3.829462179433D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184468 15.873037 2 O -10.183569 15.887383 3 O -0.755174 1.546837 4 O -0.576476 1.281632 5 O -0.463852 0.935961 6 O -0.415892 1.277286 7 O -0.351681 1.045225 8 O -0.267497 1.042335 9 V 0.017440 1.234043 10 V 0.122339 0.901303 11 V 0.140377 0.903651 12 V 0.157977 1.135976 13 V 0.244438 0.962396 14 V 0.331461 1.097825 15 V 0.472847 1.436048 16 V 0.548210 1.987378 17 V 0.563495 1.546127 18 V 0.637414 2.262141 19 V 0.653844 1.524538 20 V 0.699246 2.573447 21 V 0.830782 2.316355 22 V 0.844339 2.723180 23 V 0.913024 2.625136 24 V 0.921518 2.446931 25 V 1.102683 2.328649 26 V 1.188110 2.128702 27 V 1.385224 2.397145 28 V 1.391026 2.513660 29 V 1.529515 2.507117 30 V 1.837548 2.965636 31 V 1.887862 3.086408 32 V 1.958835 3.112340 33 V 2.037022 3.152942 34 V 2.043028 2.991246 35 V 2.129439 3.085467 36 V 2.213308 3.059678 37 V 2.364980 3.246795 38 V 2.445468 3.348943 39 V 2.509138 4.093720 40 V 2.622967 3.691321 41 V 2.678326 3.660548 42 V 2.679084 3.923672 43 V 2.757288 3.780018 44 V 3.023227 4.516376 45 V 3.167314 4.650447 46 V 3.336937 5.072289 47 V 3.468578 5.490014 48 V 3.768735 5.396393 49 V 4.179030 10.000895 50 V 4.495510 9.540200 Total kinetic energy from orbitals= 7.777939283064D+01 Exact polarizability: 31.086 0.000 20.707 0.000 0.000 8.899 Approx polarizability: 47.461 0.000 25.791 0.000 0.000 11.743 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0009 0.0012 0.0016 9.8875 23.2954 51.7793 Low frequencies --- 832.9118 962.7012 978.5879 Diagonal vibrational polarizability: 0.1144401 0.1049604 2.2246955 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AG AU Frequencies -- 832.9118 962.7000 978.5879 Red. masses -- 1.0427 1.5206 1.1607 Frc consts -- 0.4262 0.8303 0.6549 IR Inten -- 0.6594 0.0000 79.1657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 0.00 0.15 0.00 0.00 0.08 2 6 0.00 0.04 0.00 0.00 0.00 -0.15 0.00 0.00 0.08 3 1 0.44 -0.24 0.00 0.00 0.00 -0.49 0.00 0.00 -0.50 4 1 -0.44 -0.24 0.00 0.00 0.00 -0.49 0.00 0.00 -0.50 5 1 0.44 -0.24 0.00 0.00 0.00 0.49 0.00 0.00 -0.50 6 1 -0.44 -0.24 0.00 0.00 0.00 0.49 0.00 0.00 -0.50 4 5 6 AU AG AG Frequencies -- 1070.4658 1241.9193 1388.9942 Red. masses -- 1.0078 1.5266 1.2140 Frc consts -- 0.6804 1.3872 1.3799 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.15 0.00 0.10 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.15 0.00 -0.10 0.00 0.00 3 1 0.00 0.00 0.50 0.47 -0.14 0.00 0.45 -0.20 0.00 4 1 0.00 0.00 -0.50 -0.47 -0.14 0.00 0.45 0.20 0.00 5 1 0.00 0.00 0.50 -0.47 0.14 0.00 -0.45 0.20 0.00 6 1 0.00 0.00 -0.50 0.47 0.14 0.00 -0.45 -0.20 0.00 7 8 9 AU AG AU Frequencies -- 1483.9015 1716.1493 3141.7747 Red. masses -- 1.1120 3.1869 1.0477 Frc consts -- 1.4426 5.5300 6.0933 IR Inten -- 5.5447 0.0000 17.1202 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 0.00 2 6 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 0.00 0.00 3 1 -0.41 0.28 0.00 -0.23 0.38 0.00 0.25 0.43 0.00 4 1 -0.41 -0.28 0.00 -0.23 -0.38 0.00 0.25 -0.43 0.00 5 1 -0.41 0.28 0.00 0.23 -0.38 0.00 0.25 0.43 0.00 6 1 -0.41 -0.28 0.00 0.23 0.38 0.00 0.25 -0.43 0.00 10 11 12 AG AG AU Frequencies -- 3157.5725 3216.9765 3242.9481 Red. masses -- 1.0749 1.1145 1.1176 Frc consts -- 6.3146 6.7958 6.9251 IR Inten -- 0.0000 0.0000 31.0218 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 2 6 -0.06 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 3 1 -0.26 -0.43 0.00 0.27 0.42 0.00 -0.27 -0.42 0.00 4 1 -0.26 0.43 0.00 -0.27 0.42 0.00 0.27 -0.42 0.00 5 1 0.26 0.43 0.00 -0.27 -0.42 0.00 -0.27 -0.42 0.00 6 1 0.26 -0.43 0.00 0.27 -0.42 0.00 0.27 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.27499 59.97954 72.25453 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.05612 1.44406 1.19873 Rotational constants (GHZ): 147.02593 30.08928 24.97755 Zero-point vibrational energy 134190.5 (Joules/Mol) 32.07230 (Kcal/Mol) Vibrational temperatures: 1198.37 1385.11 1407.97 1540.16 1786.84 (Kelvin) 1998.45 2135.00 2469.15 4520.31 4543.04 4628.51 4665.87 Zero-point correction= 0.051110 (Hartree/Particle) Thermal correction to Energy= 0.054152 Thermal correction to Enthalpy= 0.055096 Thermal correction to Gibbs Free Energy= 0.028928 Sum of electronic and zero-point Energies= -78.542697 Sum of electronic and thermal Energies= -78.539655 Sum of electronic and thermal Enthalpies= -78.538711 Sum of electronic and thermal Free Energies= -78.564880 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.981 8.090 55.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.615 Vibrational 32.204 2.128 0.534 Q Log10(Q) Ln(Q) Total Bot 0.494396D-13 -13.305925 -30.638025 Total V=0 0.159664D+11 10.203207 23.493753 Vib (Bot) 0.324611D-23 -23.488636 -54.084583 Vib (V=0) 0.104833D+01 0.020496 0.047194 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.261090D+04 3.416791 7.867452 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554129 0.000000000 -0.000000002 2 6 -0.000554129 0.000000000 0.000000002 3 1 -0.000174184 -0.000168864 -0.000000003 4 1 -0.000174184 0.000168864 0.000000004 5 1 0.000174184 0.000168864 0.000000003 6 1 0.000174184 -0.000168864 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554129 RMS 0.000217248 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235349 RMS 0.000137451 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64972 R2 0.00648 0.35901 R3 0.00648 0.00201 0.35901 R4 0.00648 -0.00047 0.00069 0.35901 R5 0.00648 0.00069 -0.00047 0.00201 0.35901 A1 0.01064 0.00461 -0.01166 0.00441 -0.00342 A2 0.01064 -0.01166 0.00461 -0.00342 0.00441 A3 -0.02127 0.00704 0.00704 -0.00099 -0.00099 A4 0.01064 0.00441 -0.00342 0.00461 -0.01166 A5 0.01064 -0.00342 0.00441 -0.01166 0.00461 A6 -0.02127 -0.00099 -0.00099 0.00704 0.00704 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08151 A2 -0.04478 0.08151 A3 -0.03673 -0.03673 0.07346 A4 0.01048 -0.00905 -0.00143 0.08151 A5 -0.00905 0.01048 -0.00143 -0.04478 0.08151 A6 -0.00143 -0.00143 0.00286 -0.03673 -0.03673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07346 D1 0.00000 0.03200 D2 0.00000 0.00830 0.02523 D3 0.00000 0.00830 -0.00864 0.02523 D4 0.00000 -0.01540 0.00830 0.00830 0.03200 ITU= 0 Eigenvalues --- 0.03320 0.03387 0.04740 0.10515 0.10648 Eigenvalues --- 0.11145 0.14309 0.35844 0.35857 0.36125 Eigenvalues --- 0.36156 0.65276 Angle between quadratic step and forces= 31.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047076 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51323 0.00021 0.00000 0.00043 0.00043 2.51365 R2 2.05416 -0.00024 0.00000 -0.00068 -0.00068 2.05348 R3 2.05416 -0.00024 0.00000 -0.00068 -0.00068 2.05348 R4 2.05416 -0.00024 0.00000 -0.00068 -0.00068 2.05348 R5 2.05416 -0.00024 0.00000 -0.00068 -0.00068 2.05348 A1 2.12659 -0.00004 0.00000 -0.00043 -0.00043 2.12616 A2 2.12659 -0.00004 0.00000 -0.00043 -0.00043 2.12616 A3 2.03001 0.00008 0.00000 0.00086 0.00086 2.03086 A4 2.12659 -0.00004 0.00000 -0.00043 -0.00043 2.12616 A5 2.12659 -0.00004 0.00000 -0.00043 -0.00043 2.12616 A6 2.03001 0.00008 0.00000 0.00086 0.00086 2.03086 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-4.678787D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3299 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.087 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.087 -DE/DX = -0.0002 ! ! R4 R(2,5) 1.087 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.087 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 121.8446 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8446 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3108 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 121.8446 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8446 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.3108 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d,p)|C2H4|NU414|19-Ja n-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|C,0.6649707546,0.,0.0000031597|C, -0.6649707546,0.,-0.0000031597|H,1.2384975584,0.9233982772,0.000024275 8|H,1.2384975585,-0.9233982773,-0.0000125693|H,-1.2384975584,-0.923398 2772,-0.0000242758|H,-1.2384975585,0.9233982773,0.0000125693||Version= EM64W-G09RevD.01|State=1-AG|HF=-78.5938075|RMSD=2.413e-010|RMSF=2.172e -004|ZeroPoint=0.0511105|Thermal=0.0541522|Dipole=0.,0.,0.|DipoleDeriv =0.0071268,0.,0.0000013,0.,0.1309182,0.0000079,0.0000013,0.0000079,-0. 2647095,0.0071268,0.,0.0000013,0.,0.1309182,0.0000079,0.0000013,0.0000 079,-0.2647095,-0.0035634,-0.0564211,-0.0000018,-0.0764387,-0.0654591, -0.0000043,-0.0000022,-0.0000042,0.1323547,-0.0035634,0.0564211,0.0000 005,0.0764387,-0.0654591,-0.0000036,0.0000009,-0.0000037,0.1323547,-0. 0035634,-0.0564211,-0.0000018,-0.0764387,-0.0654591,-0.0000043,-0.0000 022,-0.0000042,0.1323547,-0.0035634,0.0564211,0.0000005,0.0764387,-0.0 654591,-0.0000036,0.0000009,-0.0000037,0.1323547|Polar=31.0856215,0.,2 0.7066203,0.0001053,0.0002356,8.8987176|PG=CI [X(C2H4)]|NImag=0||0.879 01586,0.,0.63711102,0.00000365,0.00001055,0.10844385,-0.59039552,0.,-0 .00000258,0.87901586,0.,-0.11336862,-0.00000135,0.,0.63711102,-0.00000 258,-0.00000135,-0.04590150,0.00000365,0.00001055,0.10844385,-0.131260 59,-0.12098785,-0.00000286,-0.01304958,-0.02995725,-0.00000068,0.13800 569,-0.12476258,-0.26566834,-0.00000516,0.00206622,0.00379714,-0.00000 002,0.13605594,0.27526184,-0.00000293,-0.00000514,-0.03641418,-0.00000 005,-0.00000017,0.00514300,0.00000325,0.00000565,0.02436652,-0.1312605 9,0.12098785,0.00000197,-0.01304958,0.02995725,0.00000051,0.00986806,- 0.01398403,-0.00000024,0.13800569,0.12476258,-0.26566834,-0.00000399,- 0.00206622,0.00379714,-0.00000004,0.01398403,-0.01635080,-0.00000031,- 0.13605594,0.27526184,0.00000204,-0.00000401,-0.03641418,-0.00000013,0 .00000012,0.00514300,0.00000031,-0.00000044,0.00246334,-0.00000218,0.0 0000437,0.02436652,-0.01304958,-0.02995725,-0.00000068,-0.13126059,-0. 12098785,-0.00000286,-0.00499822,0.00076478,-0.00000007,0.00143463,0.0 0014034,0.00000005,0.13800569,0.00206622,0.00379714,-0.00000002,-0.124 76258,-0.26566834,-0.00000516,0.00076478,0.00162317,-0.00000023,-0.000 14034,0.00133699,0.00000020,0.13605594,0.27526184,-0.00000005,-0.00000 017,0.00514300,-0.00000293,-0.00000514,-0.03641418,-0.00000007,-0.0000 0023,0.01312112,0.00000005,0.00000020,-0.00867980,0.00000325,0.0000056 5,0.02436652,-0.01304958,0.02995725,0.00000051,-0.13126059,0.12098785, 0.00000197,0.00143463,-0.00014034,0.00000005,-0.00499822,-0.00076479,- 0.00000010,0.00986806,-0.01398403,-0.00000024,0.13800569,-0.00206622,0 .00379714,-0.00000004,0.12476258,-0.26566834,-0.00000399,0.00014034,0. 00133699,0.00000020,-0.00076479,0.00162317,-0.00000023,0.01398403,-0.0 1635080,-0.00000031,-0.13605594,0.27526184,-0.00000013,0.00000012,0.00 514300,0.00000204,-0.00000401,-0.03641418,0.00000005,0.00000020,-0.008 67980,-0.00000010,-0.00000023,0.01312112,0.00000031,-0.00000044,0.0024 6334,-0.00000218,0.00000437,0.02436652||-0.00055413,0.,0.,0.00055413,0 .,0.,0.00017418,0.00016886,0.,0.00017418,-0.00016886,0.,-0.00017418,-0 .00016886,0.,-0.00017418,0.00016886,0.|||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 16:52:15 2017.