Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4932. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\dienophile opti misation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.05995 0.29412 0. C 0.63759 1.50187 0. H 0.47491 -0.63261 0.00128 H 1.70759 1.50171 0.00062 H 0.10273 2.4286 -0.00062 H -1.12995 0.29428 -0.00128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.07 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.041 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.959 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.959 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.041 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 -0.059948 0.294118 0.000000 2 6 0 0.637590 1.501869 0.000000 3 1 0 0.474911 -0.632610 0.001280 4 1 0 1.707589 1.501708 0.000617 5 1 0 0.102729 2.428596 -0.000617 6 1 0 -1.129948 0.294278 -0.001280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394712 0.000000 3 H 1.070000 2.140669 0.000000 4 H 2.140669 1.070000 2.464712 0.000000 5 H 2.140669 1.070000 3.083749 1.853294 0.000000 6 H 1.070000 2.140669 1.853294 3.083749 2.464712 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.697356 2 6 0 0.000000 0.000000 -0.697356 3 1 0 -0.000331 0.926647 1.232356 4 1 0 0.000331 0.926647 -1.232356 5 1 0 -0.000331 -0.926647 -1.232356 6 1 0 0.000331 -0.926647 1.232356 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967685 28.4021760 23.7766697 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 1.317811918524 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 C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 0.000000000000 -1.317811918524 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 H3 Shell 3 S 6 bf 9 - 9 -0.000626161077 1.751109283230 2.328815392843 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 H4 Shell 4 S 6 bf 10 - 10 0.000626161077 1.751109283230 -2.328815392843 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 H5 Shell 5 S 6 bf 11 - 11 -0.000626161077 -1.751109283230 -2.328815392843 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 0.000626161077 -1.751109283230 2.328815392843 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 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.3252020199 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B3) (A) (B1) 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=884413. 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= 4 J= 1 Cut=1.00D-07 Err=5.12D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.312650697706E-01 A.U. after 10 cycles NFock= 9 Conv=0.17D-08 -V/T= 1.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B1) (B2) (B1) (A) (B3) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.96988 -0.75355 -0.59421 -0.51652 -0.45954 Alpha occ. eigenvalues -- -0.37892 Alpha virt. eigenvalues -- 0.03177 0.19805 0.21138 0.22794 0.23626 Alpha virt. eigenvalues -- 0.24300 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (B1)--O (B2)--O (A)--O (B3)--O Eigenvalues -- -0.96988 -0.75355 -0.59421 -0.51652 -0.45954 1 1 C 1S 0.59583 0.45934 0.00000 -0.01076 0.00000 2 1PX 0.00000 0.00000 -0.00010 0.00000 -0.00055 3 1PY 0.00000 0.00000 0.55241 0.00000 0.50730 4 1PZ -0.16925 0.30654 0.00000 0.62568 0.00000 5 2 C 1S 0.59583 -0.45934 0.00000 -0.01076 0.00000 6 1PX 0.00000 0.00000 0.00010 0.00000 -0.00055 7 1PY 0.00000 0.00000 0.55241 0.00000 -0.50730 8 1PZ 0.16925 0.30654 0.00000 -0.62568 0.00000 9 3 H 1S 0.24119 0.31228 0.31212 0.23282 0.34831 10 4 H 1S 0.24119 -0.31228 0.31212 0.23282 -0.34831 11 5 H 1S 0.24119 -0.31228 -0.31212 0.23282 0.34831 12 6 H 1S 0.24119 0.31228 -0.31212 0.23282 -0.34831 6 7 8 9 10 (B3)--O (B2)--V (B1)--V (B2)--V (B1)--V Eigenvalues -- -0.37892 0.03177 0.19805 0.21138 0.22794 1 1 C 1S 0.00000 0.00000 -0.22246 0.00000 0.48941 2 1PX 0.70711 0.70711 0.00000 -0.00022 0.00000 3 1PY 0.00048 0.00021 0.00000 0.44141 0.00000 4 1PZ 0.00000 0.00000 0.63721 0.00000 0.00193 5 2 C 1S 0.00000 0.00000 0.22246 0.00000 -0.48941 6 1PX 0.70711 -0.70711 0.00000 0.00022 0.00000 7 1PY -0.00048 0.00021 0.00000 0.44141 0.00000 8 1PZ 0.00000 0.00000 0.63721 0.00000 0.00193 9 3 H 1S 0.00021 -0.00008 -0.14914 -0.39062 -0.36088 10 4 H 1S -0.00021 -0.00008 0.14914 -0.39062 0.36088 11 5 H 1S 0.00021 0.00008 0.14914 0.39062 0.36088 12 6 H 1S -0.00021 0.00008 -0.14914 0.39062 -0.36088 11 12 (A)--V (B3)--V Eigenvalues -- 0.23626 0.24300 1 1 C 1S 0.38062 0.00000 2 1PX 0.00000 -0.00012 3 1PY 0.00000 0.49259 4 1PZ 0.28263 0.00000 5 2 C 1S 0.38062 0.00000 6 1PX 0.00000 -0.00012 7 1PY 0.00000 -0.49259 8 1PZ -0.28263 0.00000 9 3 H 1S -0.37098 -0.35872 10 4 H 1S -0.37098 0.35872 11 5 H 1S -0.37098 -0.35872 12 6 H 1S -0.37098 0.35872 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13224 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00002 1.12503 4 1PZ 0.06646 0.00000 0.00000 1.02818 5 2 C 1S 0.28827 0.00000 0.00000 -0.49676 1.13224 6 1PX 0.00000 1.00000 0.00023 0.00000 0.00000 7 1PY 0.00000 -0.00023 0.09561 0.00000 0.00000 8 1PZ 0.49676 0.00000 0.00000 -0.65231 -0.06646 9 3 H 1S 0.56929 -0.00015 0.69824 0.40115 -0.00448 10 4 H 1S -0.00448 0.00003 -0.00856 0.01824 0.56929 11 5 H 1S -0.00448 -0.00003 0.00856 0.01824 0.56929 12 6 H 1S 0.56929 0.00015 -0.69824 0.40115 -0.00448 6 7 8 9 10 6 1PX 1.00000 7 1PY -0.00002 1.12503 8 1PZ 0.00000 0.00000 1.02818 9 3 H 1S -0.00003 -0.00856 -0.01824 0.85727 10 4 H 1S 0.00015 0.69824 -0.40115 -0.01810 0.85727 11 5 H 1S -0.00015 -0.69824 -0.40115 0.07751 -0.01769 12 6 H 1S 0.00003 0.00856 -0.01824 -0.01769 0.07751 11 12 11 5 H 1S 0.85727 12 6 H 1S -0.01810 0.85727 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13224 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.12503 4 1PZ 0.00000 0.00000 0.00000 1.02818 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13224 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 1PX 1.00000 7 1PY 0.00000 1.12503 8 1PZ 0.00000 0.00000 1.02818 9 3 H 1S 0.00000 0.00000 0.00000 0.85727 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85727 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 0.85727 12 6 H 1S 0.00000 0.85727 Gross orbital populations: 1 1 1 C 1S 1.13224 2 1PX 1.00000 3 1PY 1.12503 4 1PZ 1.02818 5 2 C 1S 1.13224 6 1PX 1.00000 7 1PY 1.12503 8 1PZ 1.02818 9 3 H 1S 0.85727 10 4 H 1S 0.85727 11 5 H 1S 0.85727 12 6 H 1S 0.85727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.285450 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.285450 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.857275 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857275 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857275 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857275 Mulliken charges: 1 1 C -0.285450 2 C -0.285450 3 H 0.142725 4 H 0.142725 5 H 0.142725 6 H 0.142725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.732520201994D+01 E-N=-4.028768612572D+01 KE=-6.954949621346D+00 Symmetry A KE=-2.780098876594D+00 Symmetry B1 KE=-1.488466756362D+00 Symmetry B2 KE=-1.109981128396D+00 Symmetry B3 KE=-1.576402859994D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -0.969884 -0.946616 2 (B1)--O -0.753552 -0.744233 3 (B2)--O -0.594210 -0.554991 4 (A)--O -0.516520 -0.443434 5 (B3)--O -0.459537 -0.449416 6 (B3)--O -0.378916 -0.338786 7 (B2)--V 0.031767 -0.217947 8 (B1)--V 0.198054 -0.112612 9 (B2)--V 0.211376 -0.194000 10 (B1)--V 0.227943 -0.218364 11 (A)--V 0.236261 -0.193984 12 (B3)--V 0.242999 -0.157866 Total kinetic energy from orbitals=-6.954949621346D+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 0.040718154 0.070501379 0.000000000 2 6 -0.040718154 -0.070501379 0.000000000 3 1 -0.003344244 -0.004568729 -0.000016957 4 1 0.002286045 0.005179893 0.000015706 5 1 0.003344273 0.004568712 -0.000015706 6 1 -0.002286074 -0.005179876 0.000016957 ------------------------------------------------------------------- Cartesian Forces: Max 0.070501379 RMS 0.027269290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070157364 RMS 0.018419613 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 0.46508 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 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 0.02159 D2 0.00000 0.00000 0.02159 D3 0.00000 0.00000 0.00000 0.02159 D4 0.00000 0.00000 0.00000 0.00000 0.02159 ITU= 0 Eigenvalues --- 0.02159 0.02159 0.02159 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.46508 RFO step: Lambda=-1.12421585D-02 EMin= 2.15870497D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03335877 RMS(Int)= 0.00022356 Iteration 2 RMS(Cart)= 0.00022615 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.74D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.07016 0.00000 -0.14729 -0.14729 2.48833 R2 2.02201 0.00229 0.00000 0.00596 0.00596 2.02797 R3 2.02201 0.00229 0.00000 0.00596 0.00596 2.02797 R4 2.02201 0.00229 0.00000 0.00596 0.00596 2.02797 R5 2.02201 0.00229 0.00000 0.00596 0.00596 2.02797 A1 2.09440 0.00349 0.00000 0.02039 0.02039 2.11478 A2 2.09440 0.00349 0.00000 0.02039 0.02039 2.11478 A3 2.09440 -0.00698 0.00000 -0.04078 -0.04078 2.05362 A4 2.09440 0.00349 0.00000 0.02039 0.02039 2.11478 A5 2.09440 0.00349 0.00000 0.02039 0.02039 2.11478 A6 2.09440 -0.00698 0.00000 -0.04078 -0.04078 2.05362 D1 0.00072 -0.00001 0.00000 -0.00043 -0.00043 0.00029 D2 -3.14088 -0.00001 0.00000 -0.00043 -0.00043 -3.14131 D3 -3.14088 -0.00001 0.00000 -0.00043 -0.00043 -3.14131 D4 0.00072 -0.00001 0.00000 -0.00043 -0.00043 0.00029 Item Value Threshold Converged? Maximum Force 0.070157 0.000450 NO RMS Force 0.018420 0.000300 NO Maximum Displacement 0.063772 0.001800 NO RMS Displacement 0.033442 0.001200 NO Predicted change in Energy=-5.771870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040458 0.327865 0.000000 2 6 0 0.618099 1.468122 0.000000 3 1 0 0.476917 -0.612337 0.001071 4 1 0 1.691032 1.489839 0.000809 5 1 0 0.100724 2.408324 -0.000809 6 1 0 -1.113390 0.306147 -0.001071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316770 0.000000 3 H 1.073153 2.085244 0.000000 4 H 2.085244 1.073153 2.427596 0.000000 5 H 2.085244 1.073153 3.043997 1.836490 0.000000 6 H 1.073153 2.085244 1.836490 3.043997 2.427596 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.658385 2 6 0 0.000000 0.000000 -0.658385 3 1 0 -0.000131 0.918245 1.213798 4 1 0 0.000131 0.918245 -1.213798 5 1 0 -0.000131 -0.918245 -1.213798 6 1 0 0.000131 -0.918245 1.213798 --------------------------------------------------------------------- Rotational constants (GHZ): 148.6808116 30.9239574 25.5995381 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.6413128245 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\dienophile optimisation.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) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B1) (B2) (B1) (A) (B3) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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= 4 J= 1 Cut=1.00D-07 Err=7.18D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.265492115428E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0038 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 -0.005447726 -0.009432455 0.000000000 2 6 0.005447726 0.009432455 0.000000000 3 1 -0.002865596 -0.007539879 -0.000005440 4 1 0.005098800 0.006250090 0.000008079 5 1 0.002865608 0.007539872 -0.000008079 6 1 -0.005098812 -0.006250083 0.000005440 ------------------------------------------------------------------- Cartesian Forces: Max 0.009432455 RMS 0.005257501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026817270 RMS 0.008308399 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= -4.72D-03 DEPred=-5.77D-03 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9135D-01 Trust test= 8.17D-01 RLast= 1.64D-01 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70546 R2 0.03417 0.37247 R3 0.03417 0.00016 0.37247 R4 0.03417 0.00016 0.00016 0.37247 R5 0.03417 0.00016 0.00016 0.00016 0.37247 A1 0.02500 -0.00052 -0.00052 -0.00052 -0.00052 A2 0.02500 -0.00052 -0.00052 -0.00052 -0.00052 A3 -0.05000 0.00105 0.00105 0.00105 0.00105 A4 0.02500 -0.00052 -0.00052 -0.00052 -0.00052 A5 0.02500 -0.00052 -0.00052 -0.00052 -0.00052 A6 -0.05000 0.00105 0.00105 0.00105 0.00105 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 0.15906 A2 -0.00094 0.15906 A3 0.00188 0.00188 0.15623 A4 -0.00094 -0.00094 0.00188 0.15906 A5 -0.00094 -0.00094 0.00188 -0.00094 0.15906 A6 0.00188 0.00188 -0.00377 0.00188 0.00188 D1 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 0.00000 0.00000 -0.00001 0.00000 0.00000 D3 0.00000 0.00000 -0.00001 0.00000 0.00000 D4 0.00000 0.00000 -0.00001 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15623 D1 -0.00001 0.02159 D2 -0.00001 0.00000 0.02159 D3 -0.00001 0.00000 0.00000 0.02159 D4 -0.00001 0.00000 0.00000 0.00000 0.02159 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02159 0.02159 0.02159 0.13471 0.16000 Eigenvalues --- 0.16000 0.16000 0.36124 0.37230 0.37230 Eigenvalues --- 0.37230 0.73117 RFO step: Lambda=-1.80010263D-03 EMin= 2.15870317D-02 Quartic linear search produced a step of -0.16923. Iteration 1 RMS(Cart)= 0.03386288 RMS(Int)= 0.00039438 Iteration 2 RMS(Cart)= 0.00040573 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.63D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48833 0.02682 0.02493 -0.00396 0.02096 2.50930 R2 2.02797 0.00522 -0.00101 0.01373 0.01272 2.04069 R3 2.02797 0.00522 -0.00101 0.01373 0.01272 2.04069 R4 2.02797 0.00522 -0.00101 0.01373 0.01272 2.04069 R5 2.02797 0.00522 -0.00101 0.01373 0.01272 2.04069 A1 2.11478 0.00415 -0.00345 0.02988 0.02643 2.14122 A2 2.11478 0.00415 -0.00345 0.02988 0.02643 2.14122 A3 2.05362 -0.00831 0.00690 -0.05977 -0.05287 2.00075 A4 2.11478 0.00415 -0.00345 0.02988 0.02643 2.14122 A5 2.11478 0.00415 -0.00345 0.02988 0.02643 2.14122 A6 2.05362 -0.00831 0.00690 -0.05977 -0.05287 2.00075 D1 0.00029 -0.00001 0.00007 -0.00067 -0.00060 -0.00031 D2 -3.14131 -0.00001 0.00007 -0.00067 -0.00060 3.14128 D3 -3.14131 -0.00001 0.00007 -0.00067 -0.00060 3.14128 D4 0.00029 -0.00001 0.00007 -0.00067 -0.00060 -0.00031 Item Value Threshold Converged? Maximum Force 0.026817 0.000450 NO RMS Force 0.008308 0.000300 NO Maximum Displacement 0.063245 0.001800 NO RMS Displacement 0.033926 0.001200 NO Predicted change in Energy=-1.052390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043232 0.323062 0.000000 2 6 0 0.620873 1.472925 0.000000 3 1 0 0.452201 -0.636468 0.000789 4 1 0 1.699582 1.523307 0.001071 5 1 0 0.125440 2.432454 -0.001071 6 1 0 -1.121941 0.272679 -0.000789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327863 0.000000 3 H 1.079885 2.116126 0.000000 4 H 2.116126 1.079885 2.494111 0.000000 5 H 2.116126 1.079885 3.086270 1.817821 0.000000 6 H 1.079885 2.116126 1.817821 3.086270 2.494111 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663932 2 6 0 0.000000 0.000000 -0.663932 3 1 0 0.000141 0.908911 1.247055 4 1 0 -0.000141 0.908911 -1.247055 5 1 0 0.000141 -0.908911 -1.247055 6 1 0 -0.000141 -0.908911 1.247055 --------------------------------------------------------------------- Rotational constants (GHZ): 151.7503582 29.9953352 25.0449010 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5191812410 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\dienophile optimisation.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) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (A) (B3) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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= 4 J= 1 Cut=1.00D-07 Err=6.49D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.252264028762E-01 A.U. after 8 cycles NFock= 7 Conv=0.56D-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 0.000829170 0.001435665 0.000000000 2 6 -0.000829170 -0.001435665 0.000000000 3 1 -0.001292924 -0.001665306 0.000007310 4 1 0.000796337 0.001952110 -0.000007897 5 1 0.001292910 0.001665314 0.000007897 6 1 -0.000796324 -0.001952118 -0.000007310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952118 RMS 0.001137177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002602333 RMS 0.001409687 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-03 DEPred=-1.05D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 8.2636D-01 2.9199D-01 Trust test= 1.26D+00 RLast= 9.73D-02 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.74943 R2 0.03744 0.37142 R3 0.03744 -0.00088 0.37142 R4 0.03744 -0.00088 -0.00088 0.37142 R5 0.03744 -0.00088 -0.00088 -0.00088 0.37142 A1 0.02107 -0.00359 -0.00359 -0.00359 -0.00359 A2 0.02107 -0.00359 -0.00359 -0.00359 -0.00359 A3 -0.04213 0.00718 0.00718 0.00718 0.00718 A4 0.02107 -0.00359 -0.00359 -0.00359 -0.00359 A5 0.02107 -0.00359 -0.00359 -0.00359 -0.00359 A6 -0.04213 0.00718 0.00718 0.00718 0.00718 D1 -0.00004 0.00000 0.00000 0.00000 0.00000 D2 -0.00004 0.00000 0.00000 0.00000 0.00000 D3 -0.00004 0.00000 0.00000 0.00000 0.00000 D4 -0.00004 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15485 A2 -0.00515 0.15485 A3 0.01031 0.01031 0.13938 A4 -0.00515 -0.00515 0.01031 0.15485 A5 -0.00515 -0.00515 0.01031 -0.00515 0.15485 A6 0.01031 0.01031 -0.02062 0.01031 0.01031 D1 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 0.00000 0.00000 -0.00001 0.00000 0.00000 D3 0.00000 0.00000 -0.00001 0.00000 0.00000 D4 0.00000 0.00000 -0.00001 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.13938 D1 -0.00001 0.02159 D2 -0.00001 0.00000 0.02159 D3 -0.00001 0.00000 0.00000 0.02159 D4 -0.00001 0.00000 0.00000 0.00000 0.02159 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02159 0.02159 0.02159 0.08612 0.16000 Eigenvalues --- 0.16000 0.16000 0.35987 0.37230 0.37230 Eigenvalues --- 0.37230 0.77036 RFO step: Lambda=-7.99075527D-05 EMin= 2.15870497D-02 Quartic linear search produced a step of 0.32067. Iteration 1 RMS(Cart)= 0.01521423 RMS(Int)= 0.00011931 Iteration 2 RMS(Cart)= 0.00012076 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.23D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50930 0.00252 0.00672 -0.00921 -0.00248 2.50681 R2 2.04069 0.00089 0.00408 0.00036 0.00444 2.04512 R3 2.04069 0.00089 0.00408 0.00036 0.00444 2.04512 R4 2.04069 0.00089 0.00408 0.00036 0.00444 2.04512 R5 2.04069 0.00089 0.00408 0.00036 0.00444 2.04512 A1 2.14122 0.00130 0.00848 0.00635 0.01482 2.15604 A2 2.14122 0.00130 0.00848 0.00635 0.01482 2.15604 A3 2.00075 -0.00260 -0.01695 -0.01270 -0.02965 1.97110 A4 2.14122 0.00130 0.00848 0.00635 0.01482 2.15604 A5 2.14122 0.00130 0.00848 0.00635 0.01482 2.15604 A6 2.00075 -0.00260 -0.01695 -0.01270 -0.02965 1.97110 D1 -0.00031 0.00001 -0.00019 0.00042 0.00022 -0.00009 D2 3.14128 0.00001 -0.00019 0.00042 0.00022 3.14151 D3 3.14128 0.00001 -0.00019 0.00042 0.00022 3.14151 D4 -0.00031 0.00001 -0.00019 0.00042 0.00022 -0.00009 Item Value Threshold Converged? Maximum Force 0.002602 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.029405 0.001800 NO RMS Displacement 0.015233 0.001200 NO Predicted change in Energy=-1.169984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042903 0.323631 0.000000 2 6 0 0.620544 1.472356 0.000000 3 1 0 0.439298 -0.645240 0.000884 4 1 0 1.700732 1.538867 0.000962 5 1 0 0.138344 2.441226 -0.000962 6 1 0 -1.123090 0.257119 -0.000884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326549 0.000000 3 H 1.082233 2.125338 0.000000 4 H 2.125338 1.082233 2.522210 0.000000 5 H 2.125338 1.082233 3.101105 1.804248 0.000000 6 H 1.082233 2.125338 1.804248 3.101105 2.522210 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663274 2 6 0 0.000000 0.000000 -0.663274 3 1 0 0.000039 0.902124 1.261105 4 1 0 -0.000039 0.902124 -1.261105 5 1 0 0.000039 -0.902124 -1.261105 6 1 0 -0.000039 -0.902124 1.261105 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0421171 29.7812432 24.9563807 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4967219121 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\dienophile optimisation.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) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (A) (B3) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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= 4 J= 1 Cut=1.00D-07 Err=6.85D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251127591377E-01 A.U. after 8 cycles NFock= 7 Conv=0.52D-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 -0.000654007 -0.001132378 0.000000000 2 6 0.000654007 0.001132378 0.000000000 3 1 -0.000062595 0.000248966 0.000001935 4 1 -0.000246926 -0.000070201 -0.000002301 5 1 0.000062591 -0.000248963 0.000002301 6 1 0.000246929 0.000070199 -0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132378 RMS 0.000452379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939100 RMS 0.000276921 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.14D-04 DEPred=-1.17D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 8.2636D-01 1.5653D-01 Trust test= 9.71D-01 RLast= 5.22D-02 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69968 R2 0.03060 0.37336 R3 0.03060 0.00105 0.37336 R4 0.03060 0.00105 0.00105 0.37336 R5 0.03060 0.00105 0.00105 0.00105 0.37336 A1 0.01560 -0.00257 -0.00257 -0.00257 -0.00257 A2 0.01560 -0.00257 -0.00257 -0.00257 -0.00257 A3 -0.03120 0.00514 0.00514 0.00514 0.00514 A4 0.01560 -0.00257 -0.00257 -0.00257 -0.00257 A5 0.01560 -0.00257 -0.00257 -0.00257 -0.00257 A6 -0.03120 0.00514 0.00514 0.00514 0.00514 D1 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 D2 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 D3 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 D4 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 A1 A2 A3 A4 A5 A1 0.15467 A2 -0.00533 0.15467 A3 0.01067 0.01067 0.13866 A4 -0.00533 -0.00533 0.01067 0.15467 A5 -0.00533 -0.00533 0.01067 -0.00533 0.15467 A6 0.01067 0.01067 -0.02134 0.01067 0.01067 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 0.13866 D1 0.00000 0.02159 D2 0.00000 0.00000 0.02159 D3 0.00000 0.00000 0.00000 0.02159 D4 0.00000 0.00000 0.00000 0.00000 0.02159 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02159 0.02159 0.02159 0.08928 0.16000 Eigenvalues --- 0.16000 0.16000 0.36798 0.37230 0.37230 Eigenvalues --- 0.37230 0.71493 RFO step: Lambda=-2.09347963D-06 EMin= 2.15870497D-02 Quartic linear search produced a step of -0.05296. Iteration 1 RMS(Cart)= 0.00057552 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.87D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50681 0.00094 0.00013 0.00157 0.00170 2.50851 R2 2.04512 -0.00025 -0.00024 -0.00063 -0.00087 2.04426 R3 2.04512 -0.00025 -0.00024 -0.00063 -0.00087 2.04426 R4 2.04512 -0.00025 -0.00024 -0.00063 -0.00087 2.04426 R5 2.04512 -0.00025 -0.00024 -0.00063 -0.00087 2.04426 A1 2.15604 -0.00004 -0.00079 0.00002 -0.00076 2.15528 A2 2.15604 -0.00004 -0.00079 0.00002 -0.00076 2.15528 A3 1.97110 0.00007 0.00157 -0.00005 0.00152 1.97262 A4 2.15604 -0.00004 -0.00079 0.00002 -0.00076 2.15528 A5 2.15604 -0.00004 -0.00079 0.00002 -0.00076 2.15528 A6 1.97110 0.00007 0.00157 -0.00005 0.00152 1.97262 D1 -0.00009 0.00000 -0.00001 0.00010 0.00008 0.00000 D2 3.14151 0.00000 -0.00001 0.00010 0.00008 3.14159 D3 3.14151 0.00000 -0.00001 0.00010 0.00008 3.14159 D4 -0.00009 0.00000 -0.00001 0.00010 0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-1.401601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043128 0.323242 0.000000 2 6 0 0.620769 1.472744 0.000000 3 1 0 0.439605 -0.644852 0.000923 4 1 0 1.700549 1.538407 0.000924 5 1 0 0.138036 2.440838 -0.000924 6 1 0 -1.122908 0.257579 -0.000923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327447 0.000000 3 H 1.081775 2.125332 0.000000 4 H 2.125332 1.081775 2.521229 0.000000 5 H 2.125332 1.081775 3.100392 1.804392 0.000000 6 H 1.081775 2.125332 1.804392 3.100392 2.521229 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663723 2 6 0 0.000000 0.000000 -0.663723 3 1 0 0.000001 0.902196 1.260615 4 1 0 -0.000001 0.902196 -1.260615 5 1 0 0.000001 -0.902196 -1.260615 6 1 0 -0.000001 -0.902196 1.260615 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0175356 29.7648964 24.9442558 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4962197629 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\dienophile optimisation.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) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (B3) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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= 4 J= 1 Cut=1.00D-07 Err=5.47D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113919537E-01 A.U. after 7 cycles NFock= 6 Conv=0.21D-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 0.000042250 0.000073153 0.000000000 2 6 -0.000042250 -0.000073153 0.000000000 3 1 -0.000031951 0.000050487 -0.000000020 4 1 -0.000059698 0.000002444 -0.000000088 5 1 0.000031951 -0.000050487 0.000000088 6 1 0.000059698 -0.000002444 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073153 RMS 0.000039828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139958 RMS 0.000047557 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 4 5 DE= -1.37D-06 DEPred=-1.40D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-03 DXNew= 8.2636D-01 1.0755D-02 Trust test= 9.75D-01 RLast= 3.58D-03 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.79673 R2 0.04456 0.36364 R3 0.04456 -0.00866 0.36364 R4 0.04456 -0.00866 -0.00866 0.36364 R5 0.04456 -0.00866 -0.00866 -0.00866 0.36364 A1 0.01302 -0.00280 -0.00280 -0.00280 -0.00280 A2 0.01302 -0.00280 -0.00280 -0.00280 -0.00280 A3 -0.02603 0.00560 0.00560 0.00560 0.00560 A4 0.01302 -0.00280 -0.00280 -0.00280 -0.00280 A5 0.01302 -0.00280 -0.00280 -0.00280 -0.00280 A6 -0.02603 0.00560 0.00560 0.00560 0.00560 D1 0.00003 0.00004 0.00004 0.00004 0.00004 D2 0.00003 0.00004 0.00004 0.00004 0.00004 D3 0.00003 0.00004 0.00004 0.00004 0.00004 D4 0.00003 0.00004 0.00004 0.00004 0.00004 A1 A2 A3 A4 A5 A1 0.15470 A2 -0.00530 0.15470 A3 0.01059 0.01059 0.13882 A4 -0.00530 -0.00530 0.01059 0.15470 A5 -0.00530 -0.00530 0.01059 -0.00530 0.15470 A6 0.01059 0.01059 -0.02118 0.01059 0.01059 D1 0.00000 0.00000 0.00001 0.00000 0.00000 D2 0.00000 0.00000 0.00001 0.00000 0.00000 D3 0.00000 0.00000 0.00001 0.00000 0.00000 D4 0.00000 0.00000 0.00001 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.13882 D1 0.00001 0.02159 D2 0.00001 0.00000 0.02159 D3 0.00001 0.00000 0.00000 0.02159 D4 0.00001 0.00000 0.00000 0.00000 0.02159 ITU= 1 1 1 1 0 Eigenvalues --- 0.02159 0.02159 0.02159 0.09090 0.16000 Eigenvalues --- 0.16000 0.16000 0.32419 0.37230 0.37230 Eigenvalues --- 0.37230 0.81574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.35970327D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97591 0.02409 Iteration 1 RMS(Cart)= 0.00010467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.61D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50851 -0.00014 -0.00004 -0.00011 -0.00015 2.50836 R2 2.04426 -0.00006 0.00002 -0.00017 -0.00015 2.04411 R3 2.04426 -0.00006 0.00002 -0.00017 -0.00015 2.04411 R4 2.04426 -0.00006 0.00002 -0.00017 -0.00015 2.04411 R5 2.04426 -0.00006 0.00002 -0.00017 -0.00015 2.04411 A1 2.15528 0.00000 0.00002 0.00003 0.00005 2.15533 A2 2.15528 0.00000 0.00002 0.00003 0.00005 2.15533 A3 1.97262 -0.00001 -0.00004 -0.00005 -0.00009 1.97253 A4 2.15528 0.00000 0.00002 0.00003 0.00005 2.15533 A5 2.15528 0.00000 0.00002 0.00003 0.00005 2.15533 A6 1.97262 -0.00001 -0.00004 -0.00005 -0.00009 1.97253 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 0.000140 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.969855D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0818 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0818 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0818 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0818 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 123.4886 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.4886 -DE/DX = 0.0 ! ! A3 A(3,1,6) 113.0229 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4886 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.4886 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.0229 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -180.0001 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -180.0001 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043128 0.323242 0.000000 2 6 0 0.620769 1.472744 0.000000 3 1 0 0.439605 -0.644852 0.000923 4 1 0 1.700549 1.538407 0.000924 5 1 0 0.138036 2.440838 -0.000924 6 1 0 -1.122908 0.257579 -0.000923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327447 0.000000 3 H 1.081775 2.125332 0.000000 4 H 2.125332 1.081775 2.521229 0.000000 5 H 2.125332 1.081775 3.100392 1.804392 0.000000 6 H 1.081775 2.125332 1.804392 3.100392 2.521229 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663723 2 6 0 0.000000 0.000000 -0.663723 3 1 0 0.000001 0.902196 1.260615 4 1 0 -0.000001 0.902196 -1.260615 5 1 0 0.000001 -0.902196 -1.260615 6 1 0 -0.000001 -0.902196 1.260615 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0175356 29.7648964 24.9442558 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53147 -0.44263 Alpha occ. eigenvalues -- -0.39225 Alpha virt. eigenvalues -- 0.04255 0.20067 0.21093 0.23159 0.23858 Alpha virt. eigenvalues -- 0.23907 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (B1)--O (B2)--O (A)--O (B3)--O Eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53147 -0.44263 1 1 C 1S 0.60030 0.44486 0.00000 -0.00199 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50516 4 1PZ -0.18419 0.32484 0.00000 0.61365 0.00000 5 2 C 1S 0.60030 -0.44486 0.00000 -0.00199 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50516 8 1PZ 0.18419 0.32484 0.00000 -0.61365 0.00000 9 3 H 1S 0.22990 0.31351 0.30517 0.24842 0.34987 10 4 H 1S 0.22990 -0.31351 0.30517 0.24842 -0.34987 11 5 H 1S 0.22990 -0.31351 -0.30517 0.24842 0.34987 12 6 H 1S 0.22990 0.31351 -0.30517 0.24842 -0.34987 6 7 8 9 10 (B3)--O (B2)--V (B2)--V (B1)--V (B1)--V Eigenvalues -- -0.39225 0.04255 0.20067 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 0.00000 -0.05935 0.54642 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.59545 -0.19979 5 2 C 1S 0.00000 0.00000 0.00000 0.05935 -0.54642 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.59545 -0.19979 9 3 H 1S 0.00000 0.00000 -0.39607 -0.26638 -0.28417 10 4 H 1S 0.00000 0.00000 -0.39607 0.26638 0.28417 11 5 H 1S 0.00000 0.00000 0.39607 0.26638 0.28417 12 6 H 1S 0.00000 0.00000 0.39607 -0.26638 -0.28417 11 12 (B3)--V (A)--V Eigenvalues -- 0.23858 0.23907 1 1 C 1S 0.00000 0.37367 2 1PX 0.00000 0.00000 3 1PY 0.49479 0.00000 4 1PZ 0.00000 0.29918 5 2 C 1S 0.00000 0.37367 6 1PX 0.00000 0.00000 7 1PY -0.49479 0.00000 8 1PZ 0.00000 -0.29918 9 3 H 1S -0.35720 -0.36801 10 4 H 1S 0.35720 -0.36801 11 5 H 1S -0.35720 -0.36801 12 6 H 1S 0.35720 -0.36801 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13786 4 1PZ 0.06543 0.00000 0.00000 1.03203 5 2 C 1S 0.32494 0.00000 0.00000 -0.51261 1.11654 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.11712 0.00000 0.00000 8 1PZ 0.51261 0.00000 0.00000 -0.60994 -0.06543 9 3 H 1S 0.55397 0.00000 0.69534 0.42388 -0.00391 10 4 H 1S -0.00391 0.00000 -0.01161 0.01652 0.55397 11 5 H 1S -0.00391 0.00000 0.01161 0.01652 0.55397 12 6 H 1S 0.55397 0.00000 -0.69534 0.42388 -0.00391 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13786 8 1PZ 0.00000 0.00000 1.03203 9 3 H 1S 0.00000 -0.01161 -0.01652 0.85679 10 4 H 1S 0.00000 0.69534 -0.42388 -0.02600 0.85679 11 5 H 1S 0.00000 -0.69534 -0.42388 0.09112 -0.00536 12 6 H 1S 0.00000 0.01161 -0.01652 -0.00536 0.09112 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.02600 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13786 4 1PZ 0.00000 0.00000 0.00000 1.03203 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11654 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 1PX 1.00000 7 1PY 0.00000 1.13786 8 1PZ 0.00000 0.00000 1.03203 9 3 H 1S 0.00000 0.00000 0.00000 0.85679 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 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 1.11654 2 1PX 1.00000 3 1PY 1.13786 4 1PZ 1.03203 5 2 C 1S 1.11654 6 1PX 1.00000 7 1PY 1.13786 8 1PZ 1.03203 9 3 H 1S 0.85679 10 4 H 1S 0.85679 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 4.286429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286429 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856785 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856785 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856785 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856785 Mulliken charges: 1 1 C -0.286429 2 C -0.286429 3 H 0.143215 4 H 0.143215 5 H 0.143215 6 H 0.143215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.749621976290D+01 E-N=-4.055939463901D+01 KE=-6.985005298787D+00 Symmetry A KE=-2.829613672847D+00 Symmetry B1 KE=-1.490824644623D+00 Symmetry B2 KE=-1.096022245798D+00 Symmetry B3 KE=-1.568544735519D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -0.987080 -0.958141 2 (B1)--O -0.756915 -0.745412 3 (B2)--O -0.588566 -0.548011 4 (A)--O -0.531467 -0.456666 5 (B3)--O -0.442633 -0.437498 6 (B3)--O -0.392247 -0.346774 7 (B2)--V 0.042546 -0.210574 8 (B2)--V 0.200670 -0.204057 9 (B1)--V 0.210926 -0.127153 10 (B1)--V 0.231588 -0.190912 11 (B3)--V 0.238577 -0.160124 12 (A)--V 0.239074 -0.189504 Total kinetic energy from orbitals=-6.985005298787D+00 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C2H4|SSS14|30-Jan-2018|0| |# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultraf ine pop=full||Title Card Required||0,1|C,-0.0431276341,0.3232418411,0. |C,0.6207689353,1.4727444402,0.|H,0.4396051765,-0.644851785,0.00092267 |H,1.7005488475,1.5384070174,0.0009239242|H,0.1380361259,2.4408380656, -0.0009239242|H,-1.1229075474,0.2575792645,-0.00092267||Version=EM64W- G09RevD.01|State=1-A|HF=0.0251114|RMSD=2.085e-009|RMSF=3.983e-005|Dipo le=0.,0.,0.|PG=D02 [C2(C1.C1),X(H4)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. 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 30 12:34:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\dienophile optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0431276341,0.3232418411,0. C,0,0.6207689353,1.4727444402,0. H,0,0.4396051765,-0.644851785,0.00092267 H,0,1.7005488475,1.5384070174,0.0009239242 H,0,0.1380361259,2.4408380656,-0.0009239242 H,0,-1.1229075474,0.2575792645,-0.00092267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0818 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0818 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4886 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.4886 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 113.0229 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.4886 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.4886 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 113.0229 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) -0.0001 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 -0.043128 0.323242 0.000000 2 6 0 0.620769 1.472744 0.000000 3 1 0 0.439605 -0.644852 0.000923 4 1 0 1.700549 1.538407 0.000924 5 1 0 0.138036 2.440838 -0.000924 6 1 0 -1.122908 0.257579 -0.000923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327447 0.000000 3 H 1.081775 2.125332 0.000000 4 H 2.125332 1.081775 2.521229 0.000000 5 H 2.125332 1.081775 3.100392 1.804392 0.000000 6 H 1.081775 2.125332 1.804392 3.100392 2.521229 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2[C2(C.C),X(H4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663723 2 6 0 0.000000 0.000000 -0.663723 3 1 0 0.000001 0.902196 1.260615 4 1 0 -0.000001 0.902196 -1.260615 5 1 0 0.000001 -0.902196 -1.260615 6 1 0 -0.000001 -0.902196 1.260615 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0175356 29.7648964 24.9442558 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 0.000000000000 1.254255408938 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 C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 0.000000000000 -1.254255408938 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 H3 Shell 3 S 6 bf 9 - 9 0.000001185047 1.704903548503 2.382216589361 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 H4 Shell 4 S 6 bf 10 - 10 -0.000001185047 1.704903548503 -2.382216589361 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 H5 Shell 5 S 6 bf 11 - 11 0.000001185047 -1.704903548503 -2.382216589361 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 -0.000001185047 -1.704903548503 2.382216589361 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 3 symmetry adapted cartesian basis functions of A symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 3 symmetry adapted cartesian basis functions of B3 symmetry. There are 3 symmetry adapted basis functions of A symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. There are 3 symmetry adapted basis functions of B3 symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4962197629 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= 5.00D-01 NBF= 3 3 3 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 3 3 3 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 1\dienophile optimisation.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) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (B3) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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) = 0.251113919537E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-10 -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=867471. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.41D-01 Max=2.88D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=4.94D-02 Max=1.77D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=8.34D-03 Max=2.84D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=7.37D-04 Max=4.25D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=4.47D-05 Max=2.01D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 7 RMS=5.17D-06 Max=2.23D-05 NDo= 9 LinEq1: Iter= 6 NonCon= 4 RMS=1.86D-07 Max=9.52D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 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) (B1) (B2) (A) (B3) (B3) Virtual (B2) (B2) (B1) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53147 -0.44263 Alpha occ. eigenvalues -- -0.39225 Alpha virt. eigenvalues -- 0.04255 0.20067 0.21093 0.23159 0.23858 Alpha virt. eigenvalues -- 0.23907 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (B1)--O (B2)--O (A)--O (B3)--O Eigenvalues -- -0.98708 -0.75691 -0.58857 -0.53147 -0.44263 1 1 C 1S 0.60030 0.44486 0.00000 -0.00199 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.56013 0.00000 0.50516 4 1PZ -0.18419 0.32484 0.00000 0.61365 0.00000 5 2 C 1S 0.60030 -0.44486 0.00000 -0.00199 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.56013 0.00000 -0.50516 8 1PZ 0.18419 0.32484 0.00000 -0.61365 0.00000 9 3 H 1S 0.22990 0.31351 0.30517 0.24842 0.34987 10 4 H 1S 0.22990 -0.31351 0.30517 0.24842 -0.34987 11 5 H 1S 0.22990 -0.31351 -0.30517 0.24842 0.34987 12 6 H 1S 0.22990 0.31351 -0.30517 0.24842 -0.34987 6 7 8 9 10 (B3)--O (B2)--V (B2)--V (B1)--V (B1)--V Eigenvalues -- -0.39225 0.04255 0.20067 0.21093 0.23159 1 1 C 1S 0.00000 0.00000 0.00000 -0.05935 0.54642 2 1PX 0.70711 0.70711 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.59545 -0.19979 5 2 C 1S 0.00000 0.00000 0.00000 0.05935 -0.54642 6 1PX 0.70711 -0.70711 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.43157 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.59545 -0.19979 9 3 H 1S 0.00000 0.00000 -0.39607 -0.26638 -0.28417 10 4 H 1S 0.00000 0.00000 -0.39607 0.26638 0.28417 11 5 H 1S 0.00000 0.00000 0.39607 0.26638 0.28417 12 6 H 1S 0.00000 0.00000 0.39607 -0.26638 -0.28417 11 12 (B3)--V (A)--V Eigenvalues -- 0.23858 0.23907 1 1 C 1S 0.00000 0.37367 2 1PX 0.00000 0.00000 3 1PY 0.49479 0.00000 4 1PZ 0.00000 0.29918 5 2 C 1S 0.00000 0.37367 6 1PX 0.00000 0.00000 7 1PY -0.49479 0.00000 8 1PZ 0.00000 -0.29918 9 3 H 1S -0.35720 -0.36801 10 4 H 1S 0.35720 -0.36801 11 5 H 1S -0.35720 -0.36801 12 6 H 1S 0.35720 -0.36801 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13786 4 1PZ 0.06543 0.00000 0.00000 1.03203 5 2 C 1S 0.32494 0.00000 0.00000 -0.51261 1.11654 6 1PX 0.00000 1.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.11712 0.00000 0.00000 8 1PZ 0.51261 0.00000 0.00000 -0.60994 -0.06543 9 3 H 1S 0.55397 0.00000 0.69534 0.42388 -0.00391 10 4 H 1S -0.00391 0.00000 -0.01161 0.01652 0.55397 11 5 H 1S -0.00391 0.00000 0.01161 0.01652 0.55397 12 6 H 1S 0.55397 0.00000 -0.69534 0.42388 -0.00391 6 7 8 9 10 6 1PX 1.00000 7 1PY 0.00000 1.13786 8 1PZ 0.00000 0.00000 1.03203 9 3 H 1S 0.00000 -0.01161 -0.01652 0.85679 10 4 H 1S 0.00000 0.69534 -0.42388 -0.02600 0.85679 11 5 H 1S 0.00000 -0.69534 -0.42388 0.09112 -0.00536 12 6 H 1S 0.00000 0.01161 -0.01652 -0.00536 0.09112 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.02600 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11654 2 1PX 0.00000 1.00000 3 1PY 0.00000 0.00000 1.13786 4 1PZ 0.00000 0.00000 0.00000 1.03203 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11654 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 1PX 1.00000 7 1PY 0.00000 1.13786 8 1PZ 0.00000 0.00000 1.03203 9 3 H 1S 0.00000 0.00000 0.00000 0.85679 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 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 1.11654 2 1PX 1.00000 3 1PY 1.13786 4 1PZ 1.03203 5 2 C 1S 1.11654 6 1PX 1.00000 7 1PY 1.13786 8 1PZ 1.03203 9 3 H 1S 0.85679 10 4 H 1S 0.85679 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 4.286429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286429 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856785 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856785 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856785 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856785 Mulliken charges: 1 1 C -0.286429 2 C -0.286429 3 H 0.143215 4 H 0.143215 5 H 0.143215 6 H 0.143215 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 -0.339228 2 C -0.339228 3 H 0.169614 4 H 0.169614 5 H 0.169614 6 H 0.169614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.749621976290D+01 E-N=-4.055939463912D+01 KE=-6.985005298718D+00 Symmetry A KE=-2.829613672813D+00 Symmetry B1 KE=-1.490824644611D+00 Symmetry B2 KE=-1.096022245841D+00 Symmetry B3 KE=-1.568544735453D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -0.987080 -0.958141 2 (B1)--O -0.756915 -0.745412 3 (B2)--O -0.588566 -0.548011 4 (A)--O -0.531467 -0.456666 5 (B3)--O -0.442633 -0.437498 6 (B3)--O -0.392247 -0.346774 7 (B2)--V 0.042546 -0.210574 8 (B2)--V 0.200670 -0.204057 9 (B1)--V 0.210926 -0.127153 10 (B1)--V 0.231588 -0.190912 11 (B3)--V 0.238577 -0.160124 12 (A)--V 0.239074 -0.189504 Total kinetic energy from orbitals=-6.985005298718D+00 Exact polarizability: 3.424 0.000 11.802 0.000 0.000 28.985 Approx polarizability: 2.129 0.000 7.623 0.000 0.000 20.774 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 --- -0.0004 -0.0001 -0.0001 14.4940 17.4688 28.5532 Low frequencies --- 838.0334 869.2680 1048.9999 Diagonal vibrational polarizability: 3.3569736 1.2551841 0.8706549 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 B2 A B2 Frequencies -- 838.0334 869.2680 1048.9999 Red. masses -- 1.0540 1.0078 1.5401 Frc consts -- 0.4361 0.4487 0.9985 IR Inten -- 22.5128 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 3 1 0.00 -0.27 0.42 0.50 0.00 0.00 -0.49 0.00 0.00 4 1 0.00 -0.27 -0.42 -0.50 0.00 0.00 0.49 0.00 0.00 5 1 0.00 -0.27 0.42 0.50 0.00 0.00 0.49 0.00 0.00 6 1 0.00 -0.27 -0.42 -0.50 0.00 0.00 -0.49 0.00 0.00 4 5 6 B3 B3 A Frequencies -- 1068.0547 1131.5078 1323.8240 Red. masses -- 1.1607 1.5964 1.0103 Frc consts -- 0.7801 1.2042 1.0432 IR Inten -- 142.2990 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.00 -0.01 2 6 0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.01 3 1 -0.50 0.00 0.00 0.00 -0.19 0.45 0.00 0.27 -0.42 4 1 -0.50 0.00 0.00 0.00 0.19 0.45 0.00 0.27 0.42 5 1 -0.50 0.00 0.00 0.00 0.19 -0.45 0.00 -0.27 0.42 6 1 -0.50 0.00 0.00 0.00 -0.19 -0.45 0.00 -0.27 -0.42 7 8 9 B1 A B3 Frequencies -- 1333.8129 1777.3112 2708.7250 Red. masses -- 1.1038 7.6136 1.0829 Frc consts -- 1.1570 14.1699 4.6812 IR Inten -- 26.2365 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 3 1 0.00 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 4 1 0.00 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 5 1 0.00 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 6 1 0.00 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 10 11 12 B2 A B1 Frequencies -- 2742.6416 2783.3332 2788.2574 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8973 4.8216 4.8329 IR Inten -- 109.7164 0.0000 136.8715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 2 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.05 3 1 0.00 -0.40 -0.30 0.00 0.42 0.27 0.00 -0.42 -0.28 4 1 0.00 -0.40 0.30 0.00 0.42 -0.27 0.00 0.42 -0.28 5 1 0.00 -0.40 -0.30 0.00 -0.42 -0.27 0.00 -0.42 -0.28 6 1 0.00 -0.40 0.30 0.00 -0.42 0.27 0.00 0.42 -0.28 ------------------- - 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 -- 11.71776 60.63321 72.35097 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.39167 1.42849 1.19713 Rotational constants (GHZ): 154.01754 29.76490 24.94426 Zero-point vibrational energy 122101.5 (Joules/Mol) 29.18295 (Kcal/Mol) Vibrational temperatures: 1205.74 1250.68 1509.28 1536.69 1627.99 (Kelvin) 1904.69 1919.06 2557.15 3897.25 3946.04 4004.59 4011.68 Zero-point correction= 0.046506 (Hartree/Particle) Thermal correction to Energy= 0.049570 Thermal correction to Enthalpy= 0.050514 Thermal correction to Gibbs Free Energy= 0.025643 Sum of electronic and zero-point Energies= 0.071617 Sum of electronic and thermal Energies= 0.074681 Sum of electronic and thermal Enthalpies= 0.075625 Sum of electronic and thermal Free Energies= 0.050755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.105 8.283 52.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.826 Vibrational 29.328 2.322 0.591 Q Log10(Q) Ln(Q) Total Bot 0.160286D-11 -11.795106 -27.159234 Total V=0 0.394565D+10 9.596118 22.095879 Vib (Bot) 0.428241D-21 -21.368312 -49.202357 Vib (V=0) 0.105417D+01 0.022912 0.052757 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.641632D+03 2.807286 6.464016 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042250 0.000073153 0.000000000 2 6 -0.000042250 -0.000073153 0.000000000 3 1 -0.000031951 0.000050487 -0.000000020 4 1 -0.000059698 0.000002444 -0.000000088 5 1 0.000031951 -0.000050487 0.000000088 6 1 0.000059698 -0.000002444 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073153 RMS 0.000039828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139958 RMS 0.000047557 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 0.78739 R2 0.03150 0.27144 R3 0.03150 0.01307 0.27144 R4 0.03150 0.00098 0.00117 0.27144 R5 0.03150 0.00117 0.00098 0.01307 0.27144 A1 0.01656 0.01855 -0.02069 -0.00143 0.00207 A2 0.01656 -0.02069 0.01855 0.00207 -0.00143 A3 -0.03311 0.00214 0.00214 -0.00064 -0.00064 A4 0.01656 -0.00143 0.00207 0.01855 -0.02069 A5 0.01656 0.00207 -0.00143 -0.02069 0.01855 A6 -0.03311 -0.00064 -0.00064 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 0.07325 A2 -0.04353 0.07325 A3 -0.02972 -0.02972 0.05944 A4 -0.00204 0.00342 -0.00138 0.07325 A5 0.00342 -0.00204 -0.00138 -0.04353 0.07325 A6 -0.00138 -0.00138 0.00276 -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 0.05944 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 0.03795 0.05410 0.08491 0.08829 Eigenvalues --- 0.10309 0.10996 0.26642 0.27086 0.27934 Eigenvalues --- 0.28247 0.79973 Angle between quadratic step and forces= 35.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013035 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.35D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50851 -0.00014 0.00000 -0.00017 -0.00017 2.50835 R2 2.04426 -0.00006 0.00000 -0.00019 -0.00019 2.04407 R3 2.04426 -0.00006 0.00000 -0.00019 -0.00019 2.04407 R4 2.04426 -0.00006 0.00000 -0.00019 -0.00019 2.04407 R5 2.04426 -0.00006 0.00000 -0.00019 -0.00019 2.04407 A1 2.15528 0.00000 0.00000 0.00007 0.00007 2.15535 A2 2.15528 0.00000 0.00000 0.00007 0.00007 2.15535 A3 1.97262 -0.00001 0.00000 -0.00014 -0.00014 1.97248 A4 2.15528 0.00000 0.00000 0.00007 0.00007 2.15535 A5 2.15528 0.00000 0.00000 0.00007 0.00007 2.15535 A6 1.97262 -0.00001 0.00000 -0.00014 -0.00014 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 0.000140 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-3.568555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0818 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0818 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0818 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0818 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 123.4886 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.4886 -DE/DX = 0.0 ! ! A3 A(3,1,6) 113.0229 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.4886 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.4886 -DE/DX = 0.0 ! ! A6 A(4,2,5) 113.0229 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9999 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.9999 -DE/DX = 0.0 ! ! 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(ADD A CLAWS TO THE BILL OF RIGHTS) 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 30 12:34:47 2018.