Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5320. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Ethene_Opt_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -0.65015 1.16099 0. H -0.11699 0.23329 0. H -1.72015 1.16099 0. C 0.02512 2.33597 0. H 1.09512 2.33809 0. H -0.51171 3.26155 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.650155 1.160991 0.000000 2 1 0 -0.116991 0.233286 0.000000 3 1 0 -1.720155 1.160991 0.000000 4 6 0 0.025120 2.335968 0.000000 5 1 0 1.095117 2.338087 0.000000 6 1 0 -0.511715 3.261554 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.105120 2.428867 3.051445 1.070000 0.000000 6 H 2.105120 3.053885 2.423364 1.070000 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000199 0.677486 0.000000 2 1 0 0.924720 1.216152 0.000000 3 1 0 -0.927506 1.210649 0.000000 4 6 0 0.000199 -0.677714 0.000000 5 1 0 0.926846 -1.212714 0.000000 6 1 0 -0.926448 -1.212714 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.0807814 29.8132135 24.7600125 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000376068341 1.280262294936 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.747467178126 2.298193914225 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.752732169378 2.287795749455 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000376068341 -1.280694557391 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.751485485299 -2.291698033828 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.750733314142 -2.291698055124 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5021648196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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. Fock symm off for IB=2 I1= 1 I= 11 J= 4 Cut=1.00D-07 Err=4.58D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.276777310080E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -0.98678 -0.75225 -0.60022 -0.51927 -0.45528 Alpha occ. eigenvalues -- -0.38745 Alpha virt. eigenvalues -- 0.03709 0.20268 0.20973 0.23202 0.23652 Alpha virt. eigenvalues -- 0.24334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98678 -0.75225 -0.60022 -0.51927 -0.45528 1 1 C 1S 0.59636 -0.45413 0.00059 0.00172 0.00014 2 1PX -0.00037 0.00016 0.55426 -0.00031 0.50642 3 1PY -0.18009 -0.31584 0.00094 -0.62140 -0.00152 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.23619 -0.31206 0.31010 -0.23953 0.34832 6 3 H 1S 0.23688 -0.31135 -0.31002 -0.23716 -0.35035 7 4 C 1S 0.59635 0.45417 0.00045 0.00112 0.00050 8 1PX -0.00018 0.00018 0.55473 0.00207 -0.50581 9 1PY 0.18015 -0.31531 -0.00042 0.62167 0.00200 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.23649 0.31153 0.31086 -0.23721 -0.34955 12 6 H 1S 0.23667 0.31137 -0.31010 -0.23979 0.34848 6 7 8 9 10 O V V V V Eigenvalues -- -0.38745 0.03709 0.20268 0.20973 0.23202 1 1 C 1S 0.00000 0.00000 -0.13369 0.00036 -0.52434 2 1PX 0.00000 0.00000 -0.00759 0.43930 -0.00056 3 1PY 0.00000 0.00000 0.62171 0.00830 0.11588 4 1PZ 0.70713 -0.70709 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.21171 -0.39636 0.32378 6 3 H 1S 0.00000 0.00000 -0.22332 0.38857 0.32323 7 4 C 1S 0.00000 0.00000 0.13243 -0.00118 0.52644 8 1PX 0.00000 0.00000 -0.00494 0.43818 0.00489 9 1PY 0.00000 0.00000 0.62258 0.00793 0.11457 10 1PZ 0.70709 0.70713 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.22335 -0.38676 -0.32935 12 6 H 1S 0.00000 0.00000 0.21400 0.39649 -0.32183 11 12 V V Eigenvalues -- 0.23652 0.24334 1 1 C 1S 0.38119 0.00230 2 1PX -0.00113 -0.49325 3 1PY 0.28573 -0.00305 4 1PZ 0.00000 0.00000 5 2 H 1S -0.37148 0.35667 6 3 H 1S -0.37175 -0.35821 7 4 C 1S 0.37869 -0.00384 8 1PX 0.00138 0.49435 9 1PY -0.28434 -0.00106 10 1PZ 0.00000 0.00000 11 5 H 1S -0.37031 -0.35617 12 6 H 1S -0.36805 0.36042 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12376 2 1PX 0.00020 1.12733 3 1PY 0.06992 -0.00008 1.03666 4 1PZ 0.00000 0.00000 0.00000 1.00006 5 2 H 1S 0.56478 0.69641 0.40926 0.00000 0.85605 6 3 H 1S 0.56404 -0.69864 0.40658 0.00000 -0.01651 7 4 C 1S 0.29878 0.00071 -0.50308 0.00000 -0.00167 8 1PX 0.00016 0.10263 -0.00004 0.00000 -0.00951 9 1PY 0.50339 0.00093 -0.63833 0.00000 -0.01479 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00143 -0.00937 0.01448 0.00000 -0.01981 12 6 H 1S -0.00162 0.00927 0.01444 0.00000 0.08277 6 7 8 9 10 6 3 H 1S 0.85631 7 4 C 1S -0.00144 1.12380 8 1PX 0.00929 -0.00006 1.12714 9 1PY -0.01432 -0.07015 -0.00009 1.03670 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99994 11 5 H 1S 0.08275 0.56443 0.69754 -0.40785 0.00000 12 6 H 1S -0.01993 0.56463 -0.69754 -0.40756 0.00000 11 12 11 5 H 1S 0.85614 12 6 H 1S -0.01672 0.85611 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12376 2 1PX 0.00000 1.12733 3 1PY 0.00000 0.00000 1.03666 4 1PZ 0.00000 0.00000 0.00000 1.00006 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85605 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85631 7 4 C 1S 0.00000 1.12380 8 1PX 0.00000 0.00000 1.12714 9 1PY 0.00000 0.00000 0.00000 1.03670 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99994 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85614 12 6 H 1S 0.00000 0.85611 Gross orbital populations: 1 1 1 C 1S 1.12376 2 1PX 1.12733 3 1PY 1.03666 4 1PZ 1.00006 5 2 H 1S 0.85605 6 3 H 1S 0.85631 7 4 C 1S 1.12380 8 1PX 1.12714 9 1PY 1.03670 10 1PZ 0.99994 11 5 H 1S 0.85614 12 6 H 1S 0.85611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287806 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856053 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287584 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856137 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856113 Mulliken charges: 1 1 C -0.287806 2 H 0.143947 3 H 0.143693 4 C -0.287584 5 H 0.143863 6 H 0.143887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000166 4 C 0.000166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0008 Z= 0.0000 Tot= 0.0019 N-N= 2.750216481962D+01 E-N=-4.056090316216D+01 KE=-6.985571118871D+00 Symmetry A' KE=-6.298673675462D+00 Symmetry A" KE=-6.868974434090D-01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.986775 -0.959139 2 O -0.752254 -0.741430 3 O -0.600222 -0.559074 4 O -0.519272 -0.444051 5 O -0.455276 -0.445642 6 O -0.387451 -0.343449 7 V 0.037094 -0.213763 8 V 0.202681 -0.118667 9 V 0.209728 -0.195481 10 V 0.232019 -0.204139 11 V 0.236524 -0.193335 12 V 0.243344 -0.156802 Total kinetic energy from orbitals=-6.985571118871D+00 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 0.019864043 0.035035131 0.000000000 2 1 -0.003665203 -0.007224111 0.000000000 3 1 -0.004671280 -0.007146138 0.000000000 4 6 -0.019918047 -0.035243450 0.000000000 5 1 0.004544623 0.007101498 0.000000000 6 1 0.003845864 0.007477070 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035243450 RMS 0.014026090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023660739 RMS 0.007797152 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-2.90601108D-03 EMin= 2.68137387D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02212133 RMS(Int)= 0.00046950 Iteration 2 RMS(Cart)= 0.00047940 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.68D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00444 0.00000 0.01183 0.01183 2.03383 R2 2.02201 0.00467 0.00000 0.01245 0.01245 2.03446 R3 2.56096 -0.02366 0.00000 -0.04364 -0.04364 2.51732 R4 2.02201 0.00456 0.00000 0.01215 0.01215 2.03416 R5 2.02201 0.00454 0.00000 0.01210 0.01210 2.03410 A1 2.09241 -0.00938 0.00000 -0.05761 -0.05761 2.03481 A2 2.09836 0.00432 0.00000 0.02652 0.02652 2.12487 A3 2.09241 0.00507 0.00000 0.03109 0.03109 2.12351 A4 2.09440 0.00479 0.00000 0.02940 0.02940 2.12380 A5 2.09440 0.00476 0.00000 0.02923 0.02923 2.12362 A6 2.09440 -0.00955 0.00000 -0.05863 -0.05863 2.03577 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.023661 0.000450 NO RMS Force 0.007797 0.000300 NO Maximum Displacement 0.042464 0.001800 NO RMS Displacement 0.022278 0.001200 NO Predicted change in Energy=-1.471365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645167 1.171260 0.000000 2 1 0 -0.134454 0.223894 0.000000 3 1 0 -1.721257 1.138520 0.000000 4 6 0 0.019381 2.325767 0.000000 5 1 0 1.095303 2.358816 0.000000 6 1 0 -0.492585 3.272619 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076258 0.000000 3 H 1.076588 1.831526 0.000000 4 C 1.332108 2.107495 2.106983 0.000000 5 H 2.107019 2.463777 3.069550 1.076429 0.000000 6 H 2.106892 3.069688 2.462522 1.076401 1.832054 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000071 0.665998 0.000000 2 1 0 0.915307 1.232279 0.000000 3 1 0 -0.916219 1.231203 0.000000 4 6 0 0.000071 -0.666109 0.000000 5 1 0 0.916060 -1.231498 0.000000 6 1 0 -0.915995 -1.231320 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 149.4447176 30.1509155 25.0891125 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5382142750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Ethene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000235 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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. Fock symm off for IB=2 I1= 1 I= 11 J= 4 Cut=1.00D-07 Err=2.85D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.256804802686E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0037 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 0.004278410 0.007775853 0.000000000 2 1 -0.002351200 -0.004138479 0.000000000 3 1 -0.002291430 -0.004173179 0.000000000 4 6 -0.004427901 -0.007809333 0.000000000 5 1 0.002337431 0.004196556 0.000000000 6 1 0.002454689 0.004148580 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007809333 RMS 0.003734172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005597417 RMS 0.002799148 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= -2.00D-03 DEPred=-1.47D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3725D-01 Trust test= 1.36D+00 RLast= 1.12D-01 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36752 R2 -0.00478 0.36757 R3 0.01095 0.00832 0.66649 R4 -0.00477 -0.00475 0.00952 0.36755 R5 -0.00478 -0.00476 0.00984 -0.00477 0.36753 A1 0.01014 0.01016 -0.02463 0.01014 0.01015 A2 -0.00482 -0.00486 0.01330 -0.00484 -0.00484 A3 -0.00532 -0.00530 0.01134 -0.00530 -0.00531 A4 -0.00515 -0.00516 0.01223 -0.00515 -0.00515 A5 -0.00515 -0.00517 0.01263 -0.00516 -0.00516 A6 0.01030 0.01032 -0.02485 0.01030 0.01032 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 0.13850 A2 0.01021 0.15517 A3 0.01129 -0.00538 0.15409 A4 0.01092 -0.00519 -0.00573 0.15446 A5 0.01093 -0.00519 -0.00574 -0.00555 0.15445 A6 -0.02184 0.01037 0.01147 0.01109 0.01110 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 0.13780 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.08617 0.16000 Eigenvalues --- 0.16000 0.16002 0.35743 0.37230 0.37230 Eigenvalues --- 0.37231 0.67058 RFO step: Lambda=-5.61453297D-04 EMin= 2.68137387D-02 Quartic linear search produced a step of 0.53748. Iteration 1 RMS(Cart)= 0.03184438 RMS(Int)= 0.00053737 Iteration 2 RMS(Cart)= 0.00054873 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.31D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03383 0.00253 0.00636 0.00620 0.01256 2.04639 R2 2.03446 0.00242 0.00669 0.00553 0.01222 2.04668 R3 2.51732 0.00065 -0.02345 0.01711 -0.00634 2.51098 R4 2.03416 0.00247 0.00653 0.00583 0.01236 2.04652 R5 2.03410 0.00248 0.00650 0.00592 0.01242 2.04652 A1 2.03481 -0.00552 -0.03096 -0.03088 -0.06184 1.97297 A2 2.12487 0.00269 0.01425 0.01563 0.02988 2.15476 A3 2.12351 0.00283 0.01671 0.01524 0.03195 2.15546 A4 2.12380 0.00279 0.01580 0.01551 0.03131 2.15511 A5 2.12362 0.00281 0.01571 0.01576 0.03147 2.15509 A6 2.03577 -0.00560 -0.03151 -0.03127 -0.06278 1.97299 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005597 0.000450 NO RMS Force 0.002799 0.000300 NO Maximum Displacement 0.062169 0.001800 NO RMS Displacement 0.031950 0.001200 NO Predicted change in Energy=-6.125822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644777 1.172806 0.000000 2 1 0 -0.159909 0.204516 0.000000 3 1 0 -1.725746 1.105622 0.000000 4 6 0 0.018440 2.324206 0.000000 5 1 0 1.099350 2.391006 0.000000 6 1 0 -0.466136 3.292720 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082904 0.000000 3 H 1.083055 1.806609 0.000000 4 C 1.328752 2.127180 2.127707 0.000000 5 H 2.127438 2.523187 3.103769 1.082972 0.000000 6 H 2.127428 3.103350 2.523890 1.082974 1.806609 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000018 0.664374 0.000000 2 1 0 0.903435 1.261413 0.000000 3 1 0 -0.903174 1.262134 0.000000 4 6 0 -0.000018 -0.664377 0.000000 5 1 0 0.903280 -1.261773 0.000000 6 1 0 -0.903329 -1.261756 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6397925 29.7079707 24.8943667 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4822819704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Ethene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000105 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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. Fock symm off for IB=2 I1= 1 I= 11 J= 4 Cut=1.00D-07 Err=1.17D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251182914968E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0036 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 0.000688640 0.001233101 0.000000000 2 1 -0.000328920 0.000661388 0.000000000 3 1 0.000835165 0.000099693 0.000000000 4 6 -0.000742480 -0.001208570 0.000000000 5 1 -0.000783750 -0.000074026 0.000000000 6 1 0.000331345 -0.000711586 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233101 RMS 0.000600723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002324416 RMS 0.000725541 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= -5.62D-04 DEPred=-6.13D-04 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.6718D-01 3.3278D-01 Trust test= 9.18D-01 RLast= 1.11D-01 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37089 R2 -0.00113 0.37150 R3 0.01415 0.01127 0.65067 R4 -0.00127 -0.00097 0.01259 0.37118 R5 -0.00129 -0.00099 0.01293 -0.00114 0.37115 A1 0.00667 0.00622 -0.03440 0.00645 0.00647 A2 -0.00330 -0.00312 0.01807 -0.00321 -0.00322 A3 -0.00337 -0.00310 0.01634 -0.00323 -0.00325 A4 -0.00338 -0.00315 0.01718 -0.00326 -0.00327 A5 -0.00340 -0.00318 0.01761 -0.00329 -0.00330 A6 0.00678 0.00633 -0.03479 0.00655 0.00658 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 0.13981 A2 0.00981 0.15525 A3 0.01038 -0.00506 0.15468 A4 0.01024 -0.00498 -0.00526 0.15481 A5 0.01029 -0.00500 -0.00529 -0.00522 0.15476 A6 -0.02052 0.00998 0.01055 0.01041 0.01045 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 0.13914 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.08971 0.16000 Eigenvalues --- 0.16000 0.16003 0.36819 0.37230 0.37230 Eigenvalues --- 0.37238 0.65892 RFO step: Lambda=-1.35924634D-05 EMin= 2.68137387D-02 Quartic linear search produced a step of -0.02589. Iteration 1 RMS(Cart)= 0.00175894 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04639 -0.00074 -0.00033 -0.00154 -0.00186 2.04453 R2 2.04668 -0.00084 -0.00032 -0.00184 -0.00215 2.04452 R3 2.51098 -0.00232 0.00016 -0.00364 -0.00347 2.50751 R4 2.04652 -0.00079 -0.00032 -0.00168 -0.00200 2.04452 R5 2.04652 -0.00078 -0.00032 -0.00167 -0.00199 2.04453 A1 1.97297 0.00003 0.00160 -0.00194 -0.00034 1.97263 A2 2.15476 0.00003 -0.00077 0.00125 0.00048 2.15523 A3 2.15546 -0.00006 -0.00083 0.00069 -0.00014 2.15532 A4 2.15511 -0.00002 -0.00081 0.00096 0.00015 2.15526 A5 2.15509 -0.00001 -0.00081 0.00102 0.00020 2.15529 A6 1.97299 0.00003 0.00163 -0.00197 -0.00035 1.97264 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002324 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.003168 0.001800 NO RMS Displacement 0.001759 0.001200 NO Predicted change in Energy=-7.194223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644237 1.173551 0.000000 2 1 0 -0.160183 0.205955 0.000000 3 1 0 -1.724072 1.106491 0.000000 4 6 0 0.017958 2.323421 0.000000 5 1 0 1.097794 2.390414 0.000000 6 1 0 -0.466040 3.291044 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081919 0.000000 3 H 1.081915 1.804637 0.000000 4 C 1.326915 2.124945 2.124991 0.000000 5 H 2.124954 2.520787 3.100223 1.081912 0.000000 6 H 2.124977 3.100213 2.520895 1.081919 1.804636 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000004 0.663457 0.000000 2 1 0 0.902342 1.260384 0.000000 3 1 0 -0.902295 1.260459 0.000000 4 6 0 -0.000004 -0.663458 0.000000 5 1 0 0.902320 -1.260403 0.000000 6 1 0 -0.902316 -1.260436 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9758442 29.7832262 24.9560329 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4977758005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Ethene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000032 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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. Fock symm off for IB=2 I1= 1 I= 11 J= 5 Cut=1.00D-07 Err=1.22D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251117223907E-01 A.U. after 7 cycles NFock= 6 Conv=0.91D-08 -V/T= 1.0036 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 -0.000337512 -0.000593816 0.000000000 2 1 -0.000077263 0.000077862 0.000000000 3 1 0.000107054 -0.000022996 0.000000000 4 6 0.000335963 0.000593215 0.000000000 5 1 -0.000103667 0.000026716 0.000000000 6 1 0.000075424 -0.000080981 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593816 RMS 0.000233219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620608 RMS 0.000170203 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.57D-06 DEPred=-7.19D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-03 DXNew= 5.6718D-01 1.6068D-02 Trust test= 9.13D-01 RLast= 5.36D-03 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35952 R2 -0.01362 0.35781 R3 0.01231 0.01186 0.83280 R4 -0.01307 -0.01390 0.01249 0.35897 R5 -0.01322 -0.01408 0.01192 -0.01350 0.35863 A1 0.00463 0.00388 -0.04154 0.00426 0.00429 A2 -0.00162 -0.00122 0.02137 -0.00144 -0.00144 A3 -0.00301 -0.00265 0.02017 -0.00282 -0.00285 A4 -0.00231 -0.00191 0.02120 -0.00211 -0.00213 A5 -0.00240 -0.00203 0.02071 -0.00222 -0.00223 A6 0.00471 0.00394 -0.04191 0.00433 0.00436 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 0.13967 A2 0.01002 0.15504 A3 0.01031 -0.00506 0.15475 A4 0.01030 -0.00508 -0.00522 0.15478 A5 0.01037 -0.00511 -0.00526 -0.00526 0.15471 A6 -0.02067 0.01019 0.01048 0.01047 0.01055 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 0.13898 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.08963 0.15993 Eigenvalues --- 0.16000 0.16000 0.31833 0.37230 0.37230 Eigenvalues --- 0.37232 0.84083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.12055798D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91889 0.08111 Iteration 1 RMS(Cart)= 0.00025174 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.68D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 -0.00010 0.00015 -0.00050 -0.00035 2.04418 R2 2.04452 -0.00011 0.00017 -0.00053 -0.00036 2.04416 R3 2.50751 0.00062 0.00028 0.00048 0.00076 2.50826 R4 2.04452 -0.00010 0.00016 -0.00051 -0.00035 2.04417 R5 2.04453 -0.00011 0.00016 -0.00052 -0.00036 2.04417 A1 1.97263 -0.00004 0.00003 -0.00009 -0.00006 1.97257 A2 2.15523 0.00003 -0.00004 0.00010 0.00006 2.15530 A3 2.15532 0.00002 0.00001 -0.00001 0.00000 2.15532 A4 2.15526 0.00002 -0.00001 0.00005 0.00004 2.15530 A5 2.15529 0.00002 -0.00002 0.00004 0.00002 2.15531 A6 1.97264 -0.00004 0.00003 -0.00009 -0.00006 1.97258 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-3.130864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644326 1.173371 0.000000 2 1 0 -0.160411 0.205915 0.000000 3 1 0 -1.723971 1.106319 0.000000 4 6 0 0.018061 2.323592 0.000000 5 1 0 1.097710 2.390627 0.000000 6 1 0 -0.465840 3.291052 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081733 0.000000 3 H 1.081725 1.804286 0.000000 4 C 1.327315 2.125184 2.125189 0.000000 5 H 2.125182 2.521078 3.100214 1.081728 0.000000 6 H 2.125189 3.100218 2.521101 1.081729 1.804288 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260552 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0355351 29.7698252 24.9481894 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4971242939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Ethene_Opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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. Fock symm off for IB=2 I1= 1 I= 11 J= 5 Cut=1.00D-07 Err=1.13D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113658803E-01 A.U. after 6 cycles NFock= 5 Conv=0.92D-08 -V/T= 1.0036 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 -0.000035963 -0.000068638 0.000000000 2 1 -0.000020536 0.000020950 0.000000000 3 1 0.000025534 -0.000006569 0.000000000 4 6 0.000037791 0.000066875 0.000000000 5 1 -0.000026405 0.000007462 0.000000000 6 1 0.000019579 -0.000020080 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068638 RMS 0.000028868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062471 RMS 0.000021784 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 DE= -3.57D-07 DEPred=-3.13D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.04D-03 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35617 R2 -0.01718 0.35409 R3 0.01470 0.01599 0.84376 R4 -0.01647 -0.01748 0.01579 0.35552 R5 -0.01667 -0.01772 0.01510 -0.01700 0.35508 A1 0.00320 0.00229 -0.04031 0.00277 0.00278 A2 -0.00070 -0.00021 0.02029 -0.00048 -0.00047 A3 -0.00250 -0.00208 0.02002 -0.00229 -0.00231 A4 -0.00155 -0.00107 0.02071 -0.00132 -0.00133 A5 -0.00169 -0.00125 0.01998 -0.00148 -0.00149 A6 0.00324 0.00232 -0.04069 0.00281 0.00282 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 0.13909 A2 0.01040 0.15479 A3 0.01051 -0.00519 0.15468 A4 0.01060 -0.00528 -0.00532 0.15463 A5 0.01066 -0.00530 -0.00536 -0.00541 0.15457 A6 -0.02126 0.01058 0.01068 0.01078 0.01084 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 0.13838 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.08895 0.15988 Eigenvalues --- 0.16000 0.16001 0.30307 0.37230 0.37230 Eigenvalues --- 0.37235 0.85191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.03912459D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19891 -0.18218 -0.01673 Iteration 1 RMS(Cart)= 0.00007947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.08D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 -0.00003 -0.00010 0.00000 -0.00010 2.04407 R2 2.04416 -0.00003 -0.00011 0.00001 -0.00010 2.04407 R3 2.50826 0.00006 0.00009 -0.00001 0.00008 2.50834 R4 2.04417 -0.00003 -0.00010 0.00000 -0.00010 2.04407 R5 2.04417 -0.00003 -0.00010 0.00000 -0.00010 2.04407 A1 1.97257 -0.00001 -0.00002 -0.00007 -0.00009 1.97248 A2 2.15530 0.00001 0.00002 0.00003 0.00005 2.15535 A3 2.15532 0.00000 0.00000 0.00004 0.00004 2.15535 A4 2.15530 0.00001 0.00001 0.00004 0.00005 2.15535 A5 2.15531 0.00001 0.00001 0.00004 0.00004 2.15535 A6 1.97258 -0.00001 -0.00002 -0.00008 -0.00009 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-8.106972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0201 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4894 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4905 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4896 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4901 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0203 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644326 1.173371 0.000000 2 1 0 -0.160411 0.205915 0.000000 3 1 0 -1.723971 1.106319 0.000000 4 6 0 0.018061 2.323592 0.000000 5 1 0 1.097710 2.390627 0.000000 6 1 0 -0.465840 3.291052 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081733 0.000000 3 H 1.081725 1.804286 0.000000 4 C 1.327315 2.125184 2.125189 0.000000 5 H 2.125182 2.521078 3.100214 1.081728 0.000000 6 H 2.125189 3.100218 2.521101 1.081729 1.804288 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260552 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0355351 29.7698252 24.9481894 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04256 0.20067 0.21093 0.23162 0.23858 Alpha virt. eigenvalues -- 0.23909 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 1 1 C 1S 0.60030 0.44484 0.00000 -0.00198 0.00000 2 1PX 0.00000 0.00000 0.56014 0.00000 0.50516 3 1PY -0.18421 0.32487 -0.00001 0.61364 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22990 0.31351 0.30516 0.24843 0.34987 6 3 H 1S 0.22990 0.31352 -0.30516 0.24844 -0.34987 7 4 C 1S 0.60030 -0.44484 0.00000 -0.00198 0.00000 8 1PX 0.00000 0.00000 0.56014 0.00001 -0.50516 9 1PY 0.18421 0.32487 0.00001 -0.61364 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22990 -0.31351 0.30516 0.24844 -0.34987 12 6 H 1S 0.22989 -0.31351 -0.30516 0.24843 0.34987 6 7 8 9 10 O V V V V Eigenvalues -- -0.39228 0.04256 0.20067 0.21093 0.23162 1 1 C 1S 0.00000 0.00000 0.00001 -0.05916 0.54646 2 1PX 0.00000 0.00000 0.43156 -0.00001 -0.00001 3 1PY 0.00000 0.00000 0.00003 0.59537 -0.19999 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39610 -0.26648 -0.28406 6 3 H 1S 0.00000 0.00000 0.39606 -0.26651 -0.28407 7 4 C 1S 0.00000 0.00000 0.00000 0.05916 -0.54646 8 1PX 0.00000 0.00000 0.43156 -0.00003 0.00000 9 1PY 0.00000 0.00000 0.00002 0.59537 -0.20000 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 -0.39607 0.26652 0.28406 12 6 H 1S 0.00000 0.00000 0.39609 0.26647 0.28406 11 12 V V Eigenvalues -- 0.23858 0.23909 1 1 C 1S -0.00044 0.37367 2 1PX -0.49479 -0.00058 3 1PY -0.00034 0.29919 4 1PZ 0.00000 0.00000 5 2 H 1S 0.35762 -0.36758 6 3 H 1S -0.35677 -0.36843 7 4 C 1S -0.00043 0.37368 8 1PX 0.49479 0.00057 9 1PY 0.00036 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35677 -0.36842 12 6 H 1S 0.35764 -0.36759 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.06543 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55395 0.69535 0.42390 0.00000 0.85679 6 3 H 1S 0.55396 -0.69534 0.42391 0.00000 -0.00534 7 4 C 1S 0.32497 0.00000 -0.51262 0.00000 -0.00389 8 1PX 0.00000 0.11715 0.00000 0.00000 -0.01161 9 1PY 0.51262 0.00000 -0.60990 0.00000 -0.01650 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00389 -0.01161 0.01650 0.00000 -0.02601 12 6 H 1S -0.00389 0.01161 0.01650 0.00000 0.09114 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S -0.00389 1.11649 8 1PX 0.01161 0.00000 1.13788 9 1PY -0.01650 -0.06543 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.09114 0.55395 0.69534 -0.42390 0.00000 12 6 H 1S -0.02601 0.55395 -0.69534 -0.42390 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00534 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S 0.00000 1.11649 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11649 2 1PX 1.13788 3 1PY 1.03206 4 1PZ 1.00000 5 2 H 1S 0.85679 6 3 H 1S 0.85679 7 4 C 1S 1.11649 8 1PX 1.13788 9 1PY 1.03206 10 1PZ 1.00000 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286428 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286428 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856786 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856786 Mulliken charges: 1 1 C -0.286428 2 H 0.143214 3 H 0.143214 4 C -0.286428 5 H 0.143214 6 H 0.143214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749712429387D+01 E-N=-4.056065267535D+01 KE=-6.985198411682D+00 Symmetry A' KE=-6.291616780876D+00 Symmetry A" KE=-6.935816308052D-01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987161 -0.958204 2 O -0.756940 -0.745425 3 O -0.588594 -0.548025 4 O -0.531487 -0.456670 5 O -0.442625 -0.437485 6 O -0.392281 -0.346791 7 V 0.042561 -0.210559 8 V 0.200671 -0.204056 9 V 0.210934 -0.127180 10 V 0.231617 -0.190844 11 V 0.238585 -0.160115 12 V 0.239090 -0.189488 Total kinetic energy from orbitals=-6.985198411682D+00 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C2H4|OHC15|23-Jan-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-0.6443262624,1.1733712921,0.|H,-0.16 04109774,0.2059151873,0.|H,-1.7239712697,1.1063189883,0.|C,0.018060821 9,2.3235923546,0.|H,1.0977097104,2.3906266862,0.|H,-0.4658403628,3.291 0515315,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0251114|RMSD=9.23 7e-009|RMSF=2.887e-005|Dipole=0.0000046,-0.0000037,0.|PG=CS [SG(C2H4)] ||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:31:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Ethene_Opt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6443262624,1.1733712921,0. H,0,-0.1604109774,0.2059151873,0. H,0,-1.7239712697,1.1063189883,0. C,0,0.0180608219,2.3235923546,0. H,0,1.0977097104,2.3906266862,0. H,0,-0.4658403628,3.2910515315,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0201 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4894 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4905 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4896 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4901 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0203 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 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 -0.644326 1.173371 0.000000 2 1 0 -0.160411 0.205915 0.000000 3 1 0 -1.723971 1.106319 0.000000 4 6 0 0.018061 2.323592 0.000000 5 1 0 1.097710 2.390627 0.000000 6 1 0 -0.465840 3.291052 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081733 0.000000 3 H 1.081725 1.804286 0.000000 4 C 1.327315 2.125184 2.125189 0.000000 5 H 2.125182 2.521078 3.100214 1.081728 0.000000 6 H 2.125189 3.100218 2.521101 1.081729 1.804288 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260552 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0355351 29.7698252 24.9481894 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.000002718635 1.254130467516 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.704817617843 2.382072151496 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.704788694629 2.382098812787 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -0.000002718635 -1.254131397836 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.704806562005 -2.382073972228 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.704802861597 -2.382091410137 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4971242939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\Ethene_Opt_PM6.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 (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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(RPM6) = 0.251113658803E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867423. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 20 RMS=8.33D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 20 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.00D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.17D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.51D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 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 (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04256 0.20067 0.21093 0.23162 0.23858 Alpha virt. eigenvalues -- 0.23909 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 1 1 C 1S 0.60030 0.44484 0.00000 -0.00198 0.00000 2 1PX 0.00000 0.00000 0.56014 0.00000 0.50516 3 1PY -0.18421 0.32487 -0.00001 0.61364 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22990 0.31351 0.30516 0.24843 0.34987 6 3 H 1S 0.22990 0.31352 -0.30516 0.24844 -0.34987 7 4 C 1S 0.60030 -0.44484 0.00000 -0.00198 0.00000 8 1PX 0.00000 0.00000 0.56014 0.00001 -0.50516 9 1PY 0.18421 0.32487 0.00001 -0.61364 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22990 -0.31351 0.30516 0.24844 -0.34987 12 6 H 1S 0.22989 -0.31351 -0.30516 0.24843 0.34987 6 7 8 9 10 O V V V V Eigenvalues -- -0.39228 0.04256 0.20067 0.21093 0.23162 1 1 C 1S 0.00000 0.00000 0.00001 -0.05916 0.54646 2 1PX 0.00000 0.00000 0.43156 -0.00001 -0.00001 3 1PY 0.00000 0.00000 0.00003 0.59537 -0.19999 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39610 -0.26648 -0.28406 6 3 H 1S 0.00000 0.00000 0.39606 -0.26651 -0.28407 7 4 C 1S 0.00000 0.00000 0.00000 0.05916 -0.54646 8 1PX 0.00000 0.00000 0.43156 -0.00003 0.00000 9 1PY 0.00000 0.00000 0.00002 0.59537 -0.20000 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 -0.39607 0.26652 0.28406 12 6 H 1S 0.00000 0.00000 0.39609 0.26647 0.28406 11 12 V V Eigenvalues -- 0.23858 0.23909 1 1 C 1S -0.00044 0.37367 2 1PX -0.49479 -0.00058 3 1PY -0.00034 0.29919 4 1PZ 0.00000 0.00000 5 2 H 1S 0.35763 -0.36758 6 3 H 1S -0.35677 -0.36843 7 4 C 1S -0.00043 0.37368 8 1PX 0.49479 0.00057 9 1PY 0.00036 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35677 -0.36842 12 6 H 1S 0.35764 -0.36759 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.06543 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55395 0.69535 0.42390 0.00000 0.85679 6 3 H 1S 0.55396 -0.69534 0.42391 0.00000 -0.00534 7 4 C 1S 0.32497 0.00000 -0.51262 0.00000 -0.00389 8 1PX 0.00000 0.11715 0.00000 0.00000 -0.01161 9 1PY 0.51262 0.00000 -0.60990 0.00000 -0.01650 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00389 -0.01161 0.01650 0.00000 -0.02601 12 6 H 1S -0.00389 0.01161 0.01650 0.00000 0.09114 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S -0.00389 1.11649 8 1PX 0.01161 0.00000 1.13788 9 1PY -0.01650 -0.06543 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.09114 0.55395 0.69534 -0.42390 0.00000 12 6 H 1S -0.02601 0.55395 -0.69534 -0.42390 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00534 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S 0.00000 1.11649 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11649 2 1PX 1.13788 3 1PY 1.03206 4 1PZ 1.00000 5 2 H 1S 0.85679 6 3 H 1S 0.85679 7 4 C 1S 1.11649 8 1PX 1.13788 9 1PY 1.03206 10 1PZ 1.00000 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286428 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286428 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856786 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856786 Mulliken charges: 1 1 C -0.286428 2 H 0.143214 3 H 0.143214 4 C -0.286428 5 H 0.143214 6 H 0.143214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.339235 2 H 0.169616 3 H 0.169618 4 C -0.339234 5 H 0.169617 6 H 0.169618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749712429387D+01 E-N=-4.056065267704D+01 KE=-6.985198411288D+00 Symmetry A' KE=-6.291616780483D+00 Symmetry A" KE=-6.935816308052D-01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987161 -0.958204 2 O -0.756940 -0.745425 3 O -0.588594 -0.548025 4 O -0.531487 -0.456670 5 O -0.442625 -0.437485 6 O -0.392281 -0.346791 7 V 0.042561 -0.210559 8 V 0.200671 -0.204056 9 V 0.210934 -0.127180 10 V 0.231617 -0.190844 11 V 0.238585 -0.160115 12 V 0.239090 -0.189488 Total kinetic energy from orbitals=-6.985198411288D+00 Exact polarizability: 11.801 0.000 28.978 0.000 0.000 3.424 Approx polarizability: 7.622 0.000 20.768 0.000 0.000 2.129 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 --- -7.1692 -0.0004 -0.0001 -0.0001 4.5877 20.3433 Low frequencies --- 837.8633 869.1364 1048.8740 Diagonal vibrational polarizability: 1.2557756 0.8706503 3.3577827 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 A' A" A" Frequencies -- 837.8633 869.1364 1048.8740 Red. masses -- 1.0540 1.0078 1.5402 Frc consts -- 0.4359 0.4486 0.9983 IR Inten -- 22.5203 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 6 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 0.49 4 5 6 A" A' A' Frequencies -- 1067.9345 1131.4170 1323.7908 Red. masses -- 1.1607 1.5965 1.0103 Frc consts -- 0.7800 1.2041 1.0431 IR Inten -- 142.3012 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.50 -0.19 0.45 0.00 -0.27 0.42 0.00 3 1 0.00 0.00 0.50 -0.19 -0.45 0.00 0.27 0.42 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.50 0.19 0.45 0.00 -0.27 -0.42 0.00 6 1 0.00 0.00 0.50 0.19 -0.45 0.00 0.27 -0.42 0.00 7 8 9 A' A' A' Frequencies -- 1333.7564 1777.9259 2708.8940 Red. masses -- 1.1038 7.6131 1.0829 Frc consts -- 1.1569 14.1788 4.6818 IR Inten -- 26.2481 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 0.00 2 1 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 0.00 3 1 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 0.00 4 6 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 0.00 5 1 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 0.00 6 1 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 0.00 10 11 12 A' A' A' Frequencies -- 2742.8234 2783.5450 2788.4670 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8979 4.8225 4.8337 IR Inten -- 109.7175 0.0000 136.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 2 1 -0.40 -0.30 0.00 0.42 0.27 0.00 -0.42 -0.28 0.00 3 1 -0.40 0.30 0.00 -0.42 0.27 0.00 0.42 -0.28 0.00 4 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.05 0.00 5 1 -0.40 0.30 0.00 0.42 -0.27 0.00 0.42 -0.28 0.00 6 1 -0.40 -0.30 0.00 -0.42 -0.27 0.00 -0.42 -0.28 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 -- 11.71640 60.62317 72.33957 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39253 1.42872 1.19732 Rotational constants (GHZ): 154.03554 29.76983 24.94819 Zero-point vibrational energy 122105.4 (Joules/Mol) 29.18389 (Kcal/Mol) Vibrational temperatures: 1205.50 1250.49 1509.09 1536.52 1627.85 (Kelvin) 1904.64 1918.98 2558.04 3897.49 3946.31 4004.90 4011.98 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050515 Thermal correction to Gibbs Free Energy= 0.024336 Sum of electronic and zero-point Energies= 0.071619 Sum of electronic and thermal Energies= 0.074683 Sum of electronic and thermal Enthalpies= 0.075627 Sum of electronic and thermal Free Energies= 0.049447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.284 55.099 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.581 Vibrational 29.329 2.322 0.591 Q Log10(Q) Ln(Q) Total Bot 0.640005D-11 -11.193817 -25.774715 Total V=0 0.157796D+11 10.198097 23.481987 Vib (Bot) 0.427575D-21 -21.368987 -49.203912 Vib (V=0) 0.105421D+01 0.022927 0.052790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256596D+04 3.409251 7.850090 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035963 -0.000068638 0.000000000 2 1 -0.000020536 0.000020950 0.000000000 3 1 0.000025534 -0.000006570 0.000000000 4 6 0.000037791 0.000066875 0.000000000 5 1 -0.000026405 0.000007462 0.000000000 6 1 0.000019579 -0.000020080 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068638 RMS 0.000028868 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062471 RMS 0.000021784 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 0.27148 R2 0.01307 0.27148 R3 0.03151 0.03151 0.78795 R4 0.00098 0.00117 0.03151 0.27148 R5 0.00117 0.00098 0.03151 0.01307 0.27148 A1 0.00214 0.00214 -0.03312 -0.00064 -0.00064 A2 0.01855 -0.02070 0.01656 -0.00143 0.00207 A3 -0.02070 0.01855 0.01656 0.00207 -0.00143 A4 -0.00143 0.00207 0.01656 0.01855 -0.02070 A5 0.00207 -0.00143 0.01656 -0.02070 0.01855 A6 -0.00064 -0.00064 -0.03312 0.00214 0.00214 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 0.05945 A2 -0.02972 0.07326 A3 -0.02972 -0.04354 0.07326 A4 -0.00138 -0.00204 0.00342 0.07326 A5 -0.00138 0.00342 -0.00204 -0.04354 0.07326 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02972 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 0.05945 D1 0.00000 0.02421 D2 0.00000 0.00523 0.03228 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01375 0.00523 0.00523 0.02421 ITU= 0 Eigenvalues --- 0.02092 0.03796 0.05411 0.08492 0.08830 Eigenvalues --- 0.10310 0.10997 0.26646 0.27090 0.27938 Eigenvalues --- 0.28251 0.80029 Angle between quadratic step and forces= 33.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.48D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 -0.00003 0.00000 -0.00011 -0.00011 2.04407 R2 2.04416 -0.00003 0.00000 -0.00009 -0.00009 2.04407 R3 2.50826 0.00006 0.00000 0.00008 0.00008 2.50835 R4 2.04417 -0.00003 0.00000 -0.00010 -0.00010 2.04407 R5 2.04417 -0.00003 0.00000 -0.00010 -0.00010 2.04407 A1 1.97257 -0.00001 0.00000 -0.00009 -0.00009 1.97248 A2 2.15530 0.00001 0.00000 0.00006 0.00006 2.15535 A3 2.15532 0.00000 0.00000 0.00004 0.00004 2.15535 A4 2.15530 0.00001 0.00000 0.00005 0.00005 2.15535 A5 2.15531 0.00001 0.00000 0.00004 0.00004 2.15535 A6 1.97258 -0.00001 0.00000 -0.00010 -0.00010 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-9.608108D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0201 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4894 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4905 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4896 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4901 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0203 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C2H4|OHC15|23-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.6443262624,1.1733712921,0.|H,-0.1604109774,0.2 059151873,0.|H,-1.7239712697,1.1063189883,0.|C,0.0180608219,2.32359235 46,0.|H,1.0977097104,2.3906266862,0.|H,-0.4658403628,3.2910515315,0.|| Version=EM64W-G09RevD.01|State=1-A'|HF=0.0251114|RMSD=1.045e-009|RMSF= 2.887e-005|ZeroPoint=0.0465075|Thermal=0.0495711|Dipole=0.0000046,-0.0 000037,0.|DipoleDeriv=-0.3337188,0.0039933,0.,0.0039908,-0.3290854,0., 0.,0.,-0.3548995,0.1065407,-0.071979,0.,-0.0020201,0.2248588,0.,0.,0., 0.1774494,0.2271793,0.067986,0.,-0.001971,0.1042248,0.,0.,0.,0.1774499 ,-0.3337199,0.0039918,0.,0.0039929,-0.3290839,0.,0.,0.,-0.3548994,0.22 71776,0.0679851,0.,-0.0019734,0.1042228,0.,0.,0.,0.1774495,0.1065412,- 0.0719782,0.,-0.0020201,0.2248619,0.,0.,0.,0.17745|Polar=16.0783817,7. 4282902,24.6997732,0.,0.,3.4236355|HyperPolar=0.0003174,-0.0002546,0.0 001208,-0.0000393,0.,0.,0.,-0.0000194,-0.0000028,0.|PG=CS [SG(C2H4)]|N Imag=0||0.53398630,0.20725848,0.77452054,0.,0.,0.13146784,-0.07564069, 0.07874739,0.,0.08469690,0.07563910,-0.18449868,0.,-0.08539555,0.23278 136,0.,0.,-0.04343377,0.,0.,0.02305010,-0.22410048,-0.01051430,0.,-0.0 1711808,0.00679610,0.,0.26962230,-0.00740573,-0.03604192,0.,0.02010540 ,-0.00150665,0.,0.02191920,0.04785841,0.,0.,-0.04343276,0.,0.,0.008636 35,0.,0.,0.02304904,-0.21412243,-0.24783304,0.,0.00810903,0.00483967,0 .,-0.02823091,-0.03249782,0.,0.53398237,-0.24783342,-0.50175764,0.,-0. 01140903,-0.04428176,0.,-0.01624879,-0.00794124,0.,0.20725527,0.774524 66,0.,0.,-0.05698351,0.,0.,0.00619117,0.,0.,0.00619107,0.,0.,0.1314677 4,-0.02823179,-0.01624906,0.,0.00084055,-0.00069934,0.,-0.00101332,-0. 00125288,0.,-0.22409933,-0.01051093,0.,0.26962166,-0.03249786,-0.00794 108,0.,-0.00086826,-0.00006913,0.,-0.00125286,-0.00229950,0.,-0.007402 62,-0.03604191,0.,0.02191601,0.04785854,0.,0.,0.00619116,0.,0.,-0.0044 2067,0.,0.,0.00997682,0.,0.,-0.04343301,0.,0.,0.02304932,0.00810904,-0 .01140946,0.,-0.00088770,-0.00117998,0.,0.00084054,-0.00086817,0.,-0.0 7563879,0.07874690,0.,-0.01711772,0.02010558,0.,0.08469465,0.00483943, -0.04428128,0.,-0.00117996,-0.00242510,0.,-0.00069933,-0.00006909,0.,0 .07563854,-0.18450218,0.,0.00679622,-0.00150691,0.,-0.08539489,0.23278 461,0.,0.,0.00619112,0.,0.,0.00997677,0.,0.,-0.00442056,0.,0.,-0.04343 338,0.,0.,0.00863633,0.,0.,0.02304968||0.00003596,0.00006864,0.,0.0000 2054,-0.00002095,0.,-0.00002553,0.00000657,0.,-0.00003779,-0.00006688, 0.,0.00002640,-0.00000746,0.,-0.00001958,0.00002008,0.|||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:31:07 2018.