Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8620. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Di ene_opt_1_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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 -5.04644 -0.13932 0. H -6.11644 -0.13932 0. C -4.34814 1.07571 0. C -4.34814 -1.35435 0. H -4.88681 -2.27887 0. C -2.80814 1.07571 0. H -3.37446 -1.36014 0. H -2.32297 0.2315 0. H -2.32297 1.91993 0. H -4.83332 1.91993 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.54 calculate D2E/DX2 analytically ! ! R5 R(3,10) 0.9737 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,7) 0.9737 calculate D2E/DX2 analytically ! ! R8 R(6,8) 0.9737 calculate D2E/DX2 analytically ! ! R9 R(6,9) 0.9737 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 119.8865 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 120.2269 calculate D2E/DX2 analytically ! ! A6 A(6,3,10) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 120.2269 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A11 A(3,6,9) 119.8865 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 120.2269 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,8) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,9) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,3,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,3,6,9) 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= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.046440 -0.139319 0.000000 2 1 0 -6.116440 -0.139319 0.000000 3 6 0 -4.348145 1.075714 0.000000 4 6 0 -4.348145 -1.354352 0.000000 5 1 0 -4.886811 -2.278873 0.000000 6 6 0 -2.808145 1.075714 0.000000 7 1 0 -3.374462 -1.360137 0.000000 8 1 0 -2.322966 0.231503 0.000000 9 1 0 -2.322966 1.919926 0.000000 10 1 0 -4.833324 1.919926 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 C 1.401400 2.145501 2.430067 0.000000 5 H 2.145501 2.467727 3.397561 1.070000 0.000000 6 C 2.546816 3.524361 1.540000 2.876947 3.946405 7 H 2.070243 3.001473 2.623248 0.973700 1.769541 8 H 2.748603 3.811555 2.194093 2.572214 3.588215 9 H 3.414352 4.316357 2.194093 3.849967 4.919676 10 H 2.070243 2.426289 0.973700 3.310030 4.199140 6 7 8 9 10 6 C 0.000000 7 H 2.500818 0.000000 8 H 0.973700 1.907607 0.000000 9 H 0.973700 3.444482 1.688423 0.000000 10 H 2.194093 3.589860 3.025338 2.510358 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 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 -0.981363 -0.035014 0.000000 2 1 0 -2.016989 0.234021 0.000000 3 6 0 0.000000 0.965410 0.000000 4 6 0 -0.611003 -1.386589 0.000000 5 1 0 -1.364821 -2.145969 0.000000 6 6 0 1.490526 0.578200 0.000000 7 1 0 0.329945 -1.637006 0.000000 8 1 0 1.747854 -0.360881 0.000000 9 1 0 2.172383 1.273300 0.000000 10 1 0 -0.257328 1.904491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3032302 6.4328612 4.6894527 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.854508192632 -0.066166587878 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 -3.811556624159 0.442236393815 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 C3 Shell 3 SP 6 bf 6 - 9 0.000000000000 1.824360343848 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 C4 Shell 4 SP 6 bf 10 - 13 -1.154629108247 -2.620273473535 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 14 - 14 -2.579138452021 -4.055294495799 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 C6 Shell 6 SP 6 bf 15 - 18 2.816686527618 1.092640164589 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 H7 Shell 7 S 6 bf 19 - 19 0.623504750262 -3.093493158171 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 H8 Shell 8 S 6 bf 20 - 20 3.302966141561 -0.681966572000 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 H9 Shell 9 S 6 bf 21 - 21 4.105208442625 2.406188087861 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 H10 Shell 10 S 6 bf 22 - 22 -0.486279618694 3.598967062146 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.1526762499 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (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=887853. 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= 19 J= 17 Cut=1.00D-07 Err=2.78D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.111234598706 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0084 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871908. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.48D-02 Max=1.31D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=3.00D-03 Max=2.41D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.09D-04 Max=3.01D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=6.50D-05 Max=2.79D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=1.28D-05 Max=8.41D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.83D-06 Max=1.06D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 28 RMS=2.54D-07 Max=1.00D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 9 RMS=3.26D-08 Max=1.10D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=3.65D-09 Max=1.33D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.04493 -0.92207 -0.85299 -0.69973 -0.63091 Alpha occ. eigenvalues -- -0.55220 -0.51671 -0.47844 -0.46245 -0.42844 Alpha occ. eigenvalues -- -0.32425 Alpha virt. eigenvalues -- -0.02020 0.05804 0.15237 0.17410 0.19446 Alpha virt. eigenvalues -- 0.21664 0.22898 0.24083 0.25185 0.25421 Alpha virt. eigenvalues -- 0.26739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04493 -0.92207 -0.85299 -0.69973 -0.63091 1 1 C 1S 0.52955 -0.24416 -0.26718 0.36631 -0.02281 2 1PX 0.12385 0.07696 0.01255 -0.25544 -0.40897 3 1PY -0.01706 0.22821 -0.30145 -0.02655 -0.05565 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.18971 -0.12134 -0.17137 0.32301 0.23703 6 3 C 1S 0.46838 0.32293 -0.34712 -0.31265 -0.00386 7 1PX -0.04130 0.17956 0.27307 -0.07633 0.02489 8 1PY -0.12240 0.08383 -0.05039 -0.23731 0.42521 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.40773 -0.44633 0.35068 -0.23986 0.09955 11 1PX 0.00723 0.06077 0.06326 -0.19324 -0.35151 12 1PY 0.14602 -0.04120 -0.12304 0.28827 -0.20642 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.14078 -0.21565 0.18721 -0.16203 0.30405 15 6 C 1S 0.30486 0.51988 0.39132 0.18949 0.05010 16 1PX -0.10082 -0.02046 0.15207 0.24477 0.17300 17 1PY -0.01391 0.05358 -0.06828 -0.09921 0.32857 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.20599 -0.17804 0.24870 -0.27667 -0.13898 20 8 H 1S 0.16491 0.22990 0.27557 0.18171 -0.15860 21 9 H 1S 0.12108 0.28364 0.23486 0.16463 0.25942 22 10 H 1S 0.19200 0.18556 -0.24411 -0.29843 0.26611 6 7 8 9 10 O O O O O Eigenvalues -- -0.55220 -0.51671 -0.47844 -0.46245 -0.42844 1 1 C 1S -0.02831 0.06765 -0.03045 -0.02230 0.00000 2 1PX -0.18883 0.12485 -0.17028 0.44069 0.00000 3 1PY 0.41542 0.00649 -0.40281 -0.09890 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.62611 5 2 H 1S 0.18916 -0.05077 0.03166 -0.38516 0.00000 6 3 C 1S -0.05865 -0.09539 -0.04718 0.02699 0.00000 7 1PX -0.37876 -0.23059 0.05798 -0.40824 0.00000 8 1PY 0.09409 0.06918 0.49542 0.05090 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.52924 10 4 C 1S -0.01599 0.03367 0.01934 0.04668 0.00000 11 1PX 0.23934 0.42650 0.13741 -0.37084 0.00000 12 1PY -0.38419 0.18479 0.40144 0.10155 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.47008 14 5 H 1S 0.06920 -0.29796 -0.28850 0.17547 0.00000 15 6 C 1S -0.01992 -0.06295 -0.03427 -0.05864 0.00000 16 1PX 0.28730 0.38603 0.01963 0.38710 0.00000 17 1PY -0.37042 0.42768 -0.30206 -0.15922 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.32699 19 7 H 1S 0.24922 0.24787 0.05228 -0.26915 0.00000 20 8 H 1S 0.30721 -0.24011 0.22025 0.13605 0.00000 21 9 H 1S -0.05691 0.38491 -0.17908 0.08417 0.00000 22 10 H 1S 0.09813 0.03241 0.34063 0.14041 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.32425 -0.02020 0.05804 0.15237 0.17410 1 1 C 1S 0.00000 0.00000 0.00000 0.02438 0.11048 2 1PX 0.00000 0.00000 0.00000 0.13391 0.25513 3 1PY 0.00000 0.00000 0.00000 -0.08283 0.61331 4 1PZ -0.32079 -0.33161 0.62858 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.19672 0.00211 6 3 C 1S 0.00000 0.00000 0.00000 0.29443 -0.26241 7 1PX 0.00000 0.00000 0.00000 0.58742 0.32048 8 1PY 0.00000 0.00000 0.00000 -0.13676 0.39788 9 1PZ 0.45966 -0.46705 -0.53897 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 -0.06626 0.11739 11 1PX 0.00000 0.00000 0.00000 0.05704 -0.01388 12 1PY 0.00000 0.00000 0.00000 -0.10443 0.36617 13 1PZ -0.53182 0.53629 -0.45671 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.02615 0.20347 15 6 C 1S 0.00000 0.00000 0.00000 -0.31788 0.01053 16 1PX 0.00000 0.00000 0.00000 0.58143 0.02123 17 1PY 0.00000 0.00000 0.00000 -0.15645 0.05065 18 1PZ 0.63480 0.61991 0.32529 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 -0.03584 -0.00825 20 8 H 1S 0.00000 0.00000 0.00000 -0.02152 0.05327 21 9 H 1S 0.00000 0.00000 0.00000 -0.01188 -0.09821 22 10 H 1S 0.00000 0.00000 0.00000 0.02751 -0.10745 16 17 18 19 20 V V V V V Eigenvalues -- 0.19446 0.21664 0.22898 0.24083 0.25185 1 1 C 1S 0.44040 -0.46219 0.12846 -0.04921 -0.05941 2 1PX 0.40967 0.28886 -0.31360 0.05352 0.13239 3 1PY -0.26456 -0.09196 -0.06635 -0.17987 0.02061 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.10208 0.61132 -0.33735 0.11119 0.11815 6 3 C 1S -0.32881 -0.02372 0.03798 0.29900 -0.25462 7 1PX 0.06232 -0.17792 0.01388 -0.14560 0.08472 8 1PY 0.20357 -0.10720 -0.12942 0.24668 -0.26517 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S -0.27830 0.01091 -0.36113 -0.17893 -0.27615 11 1PX 0.24404 0.22621 0.33876 -0.00084 -0.37206 12 1PY -0.43188 0.24724 0.27791 0.01364 0.09057 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.11044 0.30388 0.63724 0.12016 0.00419 15 6 C 1S 0.09656 0.04011 -0.05335 -0.12552 -0.20147 16 1PX -0.12198 -0.10268 0.01374 0.04849 -0.09746 17 1PY 0.04828 -0.06602 -0.04075 0.43837 0.19209 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S -0.14406 -0.18971 0.04686 0.11023 0.51090 20 8 H 1S 0.01164 -0.07635 -0.01889 0.48026 0.27851 21 9 H 1S -0.05325 0.09272 0.06588 -0.23316 0.07580 22 10 H 1S 0.13561 0.07321 0.09214 -0.47378 0.40988 21 22 V V Eigenvalues -- 0.25421 0.26739 1 1 C 1S 0.06401 0.01208 2 1PX 0.08405 -0.10738 3 1PY -0.03772 0.09081 4 1PZ 0.00000 0.00000 5 2 H 1S 0.02877 -0.08881 6 3 C 1S 0.12322 -0.08658 7 1PX 0.00705 0.08030 8 1PY 0.27581 -0.15074 9 1PZ 0.00000 0.00000 10 4 C 1S -0.13010 0.29804 11 1PX -0.10638 0.23892 12 1PY -0.02794 -0.06231 13 1PZ 0.00000 0.00000 14 5 H 1S 0.00334 -0.07188 15 6 C 1S -0.32403 -0.39998 16 1PX -0.29153 -0.18358 17 1PY -0.37090 0.18903 18 1PZ 0.00000 0.00000 19 7 H 1S 0.16797 -0.45580 20 8 H 1S -0.03521 0.49771 21 9 H 1S 0.64368 0.25452 22 10 H 1S -0.30807 0.17579 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.06331 1.05675 3 1PY 0.02096 -0.02284 0.98340 4 1PZ 0.00000 0.00000 0.00000 0.98983 5 2 H 1S 0.57525 -0.76926 0.20512 0.00000 0.85663 6 3 C 1S 0.28705 0.35808 0.34043 0.00000 -0.02177 7 1PX -0.32949 -0.25119 -0.36363 0.00000 0.00792 8 1PY -0.36530 -0.38736 -0.29203 0.00000 0.01948 9 1PZ 0.00000 0.00000 0.00000 0.36782 0.00000 10 4 C 1S 0.28433 0.13122 -0.46506 0.00000 -0.00914 11 1PX -0.12903 0.04144 0.20578 0.00000 0.01644 12 1PY 0.47891 0.19232 -0.60223 0.00000 -0.02097 13 1PZ 0.00000 0.00000 0.00000 0.92984 0.00000 14 5 H 1S -0.01270 -0.00717 0.01000 0.00000 -0.01595 15 6 C 1S -0.00624 -0.02064 -0.00284 0.00000 0.04341 16 1PX 0.01090 0.03152 0.02149 0.00000 -0.07272 17 1PY 0.01224 -0.00576 0.00742 0.00000 0.01676 18 1PZ 0.00000 0.00000 0.00000 0.00219 0.00000 19 7 H 1S 0.00411 -0.00236 0.01333 0.00000 0.07126 20 8 H 1S -0.01385 -0.01104 -0.01105 0.00000 0.00428 21 9 H 1S 0.03546 0.03603 0.03145 0.00000 -0.01084 22 10 H 1S -0.01578 -0.01642 -0.00870 0.00000 -0.00793 6 7 8 9 10 6 3 C 1S 1.11484 7 1PX -0.00384 0.96325 8 1PY 0.05134 -0.01720 1.04668 9 1PZ 0.00000 0.00000 0.00000 0.98276 10 4 C 1S -0.00440 -0.00015 0.01408 0.00000 1.11964 11 1PX -0.01678 0.00849 -0.00272 0.00000 0.01049 12 1PY -0.00567 0.02110 0.01876 0.00000 -0.06010 13 1PZ 0.00000 0.00000 0.00000 0.00865 0.00000 14 5 H 1S 0.04703 -0.03868 -0.05021 0.00000 0.55982 15 6 C 1S 0.24523 0.43682 -0.12661 0.00000 -0.03235 16 1PX -0.45593 -0.65418 0.20321 0.00000 0.01343 17 1PY 0.11024 0.19294 0.01974 0.00000 0.02005 18 1PZ 0.00000 0.00000 0.00000 0.92970 0.00000 19 7 H 1S -0.01659 0.01290 0.01338 0.00000 0.59200 20 8 H 1S -0.00441 -0.02373 0.00596 0.00000 -0.00099 21 9 H 1S -0.01669 -0.01599 0.01040 0.00000 0.01161 22 10 H 1S 0.61147 -0.18816 0.75142 0.00000 0.04119 11 12 13 14 15 11 1PX 1.12847 12 1PY 0.02397 1.03416 13 1PZ 0.00000 0.00000 1.00761 14 5 H 1S -0.58208 -0.56542 0.00000 0.85533 15 6 C 1S -0.02051 -0.00892 0.00000 0.01114 1.12747 16 1PX -0.01582 0.02082 0.00000 -0.00250 0.03959 17 1PY 0.02760 -0.01669 0.00000 -0.00834 -0.01060 18 1PZ 0.00000 0.00000 -0.36778 0.00000 0.00000 19 7 H 1S 0.76216 -0.20108 0.00000 -0.00479 0.00319 20 8 H 1S 0.00832 0.01131 0.00000 0.00139 0.59518 21 9 H 1S 0.00938 0.00131 0.00000 -0.00028 0.59715 22 10 H 1S -0.01320 0.05752 0.00000 -0.01185 -0.01528 16 17 18 19 20 16 1PX 1.01069 17 1PY 0.02719 1.12448 18 1PZ 0.00000 0.00000 1.01979 19 7 H 1S -0.01388 -0.01370 0.00000 0.86114 20 8 H 1S 0.18035 -0.76722 0.00000 0.05057 0.86642 21 9 H 1S 0.52837 0.58554 0.00000 0.00092 0.00154 22 10 H 1S 0.02891 -0.01351 0.00000 0.00779 0.05422 21 22 21 9 H 1S 0.87044 22 10 H 1S -0.00768 0.87437 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 1.05675 3 1PY 0.00000 0.00000 0.98340 4 1PZ 0.00000 0.00000 0.00000 0.98983 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85663 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11484 7 1PX 0.00000 0.96325 8 1PY 0.00000 0.00000 1.04668 9 1PZ 0.00000 0.00000 0.00000 0.98276 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11964 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.12847 12 1PY 0.00000 1.03416 13 1PZ 0.00000 0.00000 1.00761 14 5 H 1S 0.00000 0.00000 0.00000 0.85533 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12747 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.01069 17 1PY 0.00000 1.12448 18 1PZ 0.00000 0.00000 1.01979 19 7 H 1S 0.00000 0.00000 0.00000 0.86114 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86642 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.87044 22 10 H 1S 0.00000 0.87437 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 1.05675 3 1PY 0.98340 4 1PZ 0.98983 5 2 H 1S 0.85663 6 3 C 1S 1.11484 7 1PX 0.96325 8 1PY 1.04668 9 1PZ 0.98276 10 4 C 1S 1.11964 11 1PX 1.12847 12 1PY 1.03416 13 1PZ 1.00761 14 5 H 1S 0.85533 15 6 C 1S 1.12747 16 1PX 1.01069 17 1PY 1.12448 18 1PZ 1.01979 19 7 H 1S 0.86114 20 8 H 1S 0.86642 21 9 H 1S 0.87044 22 10 H 1S 0.87437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135835 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856627 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.107526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289881 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855326 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.282433 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.861138 0.000000 0.000000 0.000000 8 H 0.000000 0.866421 0.000000 0.000000 9 H 0.000000 0.000000 0.870441 0.000000 10 H 0.000000 0.000000 0.000000 0.874371 Mulliken charges: 1 1 C -0.135835 2 H 0.143373 3 C -0.107526 4 C -0.289881 5 H 0.144674 6 C -0.282433 7 H 0.138862 8 H 0.133579 9 H 0.129559 10 H 0.125629 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007538 3 C 0.018103 4 C -0.006345 6 C -0.019295 APT charges: 1 1 C -0.135835 2 H 0.143373 3 C -0.107526 4 C -0.289881 5 H 0.144674 6 C -0.282433 7 H 0.138862 8 H 0.133579 9 H 0.129559 10 H 0.125629 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007538 3 C 0.018103 4 C -0.006345 6 C -0.019295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2649 Y= -0.0475 Z= 0.0000 Tot= 0.2691 N-N= 7.115267624988D+01 E-N=-1.150578286166D+02 KE=-1.319881369434D+01 Symmetry A' KE=-1.177095490124D+01 Symmetry A" KE=-1.427858793097D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.044933 -1.024634 2 O -0.922072 -0.908725 3 O -0.852994 -0.836151 4 O -0.699730 -0.684844 5 O -0.630909 -0.587848 6 O -0.552202 -0.489900 7 O -0.516712 -0.488280 8 O -0.478435 -0.435269 9 O -0.462447 -0.429825 10 O -0.428440 -0.395308 11 O -0.324246 -0.318622 12 V -0.020198 -0.262766 13 V 0.058043 -0.212154 14 V 0.152367 -0.166607 15 V 0.174097 -0.132725 16 V 0.194463 -0.158526 17 V 0.216637 -0.207033 18 V 0.228978 -0.196478 19 V 0.240834 -0.188486 20 V 0.251852 -0.182186 21 V 0.254211 -0.177693 22 V 0.267392 -0.183188 Total kinetic energy from orbitals=-1.319881369434D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.257 0.857 34.198 0.000 0.000 4.504 Calling FoFJK, ICntrl= 100147 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 0.024254260 -0.083272093 0.000000000 2 1 -0.009931094 0.000887364 0.000000000 3 6 0.181227475 -0.016777097 0.000000000 4 6 -0.088619622 0.052301843 0.000000000 5 1 0.000090019 -0.005330852 0.000000000 6 6 -0.191138361 0.006416552 0.000000000 7 1 0.057618221 -0.009377497 0.000000000 8 1 0.026404509 -0.046452440 0.000000000 9 1 0.024095645 0.047106806 0.000000000 10 1 -0.024001052 0.054497414 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.191138361 RMS 0.057892912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.140638207 RMS 0.033982122 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00246 0.01451 0.01655 0.02652 0.02989 Eigenvalues --- 0.04569 0.05224 0.07486 0.08549 0.09872 Eigenvalues --- 0.10843 0.11017 0.12108 0.14650 0.23521 Eigenvalues --- 0.27312 0.28036 0.31273 0.32169 0.32982 Eigenvalues --- 0.35697 0.36442 0.51646 0.69181 RFO step: Lambda=-1.10666317D-01 EMin=-2.46136814D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.11669615 RMS(Int)= 0.00987791 Iteration 2 RMS(Cart)= 0.01264538 RMS(Int)= 0.00007825 Iteration 3 RMS(Cart)= 0.00006739 RMS(Int)= 0.00006414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006414 ClnCor: largest displacement from symmetrization is 3.25D-01 for atom 7. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00993 0.00000 0.01515 0.01515 2.03716 R2 2.64826 0.04710 0.00000 0.05235 0.05235 2.70061 R3 2.64826 -0.04800 0.00000 -0.05627 -0.05627 2.59199 R4 2.91018 -0.14064 0.00000 -0.23400 -0.23400 2.67617 R5 1.84003 0.05921 0.00000 0.07849 0.07849 1.91852 R6 2.02201 0.00456 0.00000 0.00733 0.00733 2.02934 R7 1.84003 0.05767 0.00000 0.07016 0.07016 1.91019 R8 1.84003 0.05343 0.00000 0.07176 0.07176 1.91178 R9 1.84003 0.05285 0.00000 0.07100 0.07100 1.91103 A1 2.09241 -0.01200 0.00000 -0.02616 -0.02621 2.06620 A2 2.09241 -0.01020 0.00000 -0.00171 -0.00177 2.09064 A3 2.09836 0.02220 0.00000 0.02787 0.02781 2.12617 A4 2.09241 0.01268 0.00000 0.03066 0.03060 2.12302 A5 2.09836 -0.00050 0.00000 -0.03274 -0.03280 2.06556 A6 2.09241 -0.01218 0.00000 0.00208 0.00202 2.09443 A7 2.09241 -0.00182 0.00000 0.00896 0.00895 2.10137 A8 2.09836 0.00922 0.00000 0.01721 0.01720 2.11556 A9 2.09241 -0.00740 0.00000 -0.02617 -0.02617 2.06624 A10 2.09241 0.00127 0.00000 0.02060 0.02059 2.11301 A11 2.09241 -0.00301 0.00000 0.01371 0.01371 2.10612 A12 2.09836 0.00174 0.00000 -0.03431 -0.03432 2.06404 D1 3.14159 0.00000 0.00000 -0.18782 -0.18779 2.95381 D2 0.00000 0.00000 0.00000 -0.16764 -0.16780 -0.16780 D3 0.00000 0.00000 0.00000 -0.20805 -0.20788 -0.20788 D4 3.14159 0.00000 0.00000 -0.18787 -0.18790 2.95370 D5 0.00000 0.00000 0.00000 -0.02034 -0.02040 -0.02040 D6 3.14159 0.00000 0.00000 -0.02665 -0.02672 3.11488 D7 3.14159 0.00000 0.00000 -0.00011 -0.00004 3.14155 D8 0.00000 0.00000 0.00000 -0.00642 -0.00635 -0.00635 D9 0.00000 0.00000 0.00000 -0.01027 -0.01017 -0.01017 D10 3.14159 0.00000 0.00000 -0.00347 -0.00337 3.13822 D11 3.14159 0.00000 0.00000 -0.03038 -0.03048 3.11112 D12 0.00000 0.00000 0.00000 -0.02358 -0.02368 -0.02368 Item Value Threshold Converged? Maximum Force 0.140638 0.000450 NO RMS Force 0.033982 0.000300 NO Maximum Displacement 0.325232 0.001800 NO RMS Displacement 0.122137 0.001200 NO Predicted change in Energy=-4.697447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.002756 -0.162166 0.036797 2 1 0 -6.074539 -0.120165 0.144680 3 6 0 -4.278819 1.067698 -0.038590 4 6 0 -4.373598 -1.378049 -0.047682 5 1 0 -4.940167 -2.288368 0.011786 6 6 0 -2.865600 1.104215 0.045196 7 1 0 -3.372516 -1.442316 -0.172106 8 1 0 -2.327955 0.256386 0.170116 9 1 0 -2.367911 1.982629 -0.012799 10 1 0 -4.803977 1.930918 -0.137399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078017 0.000000 3 C 1.429103 2.160838 0.000000 4 C 1.371622 2.124259 2.447600 0.000000 5 H 2.127270 2.450625 3.420979 1.073879 0.000000 6 C 2.484195 3.436029 1.416171 2.905911 3.976752 7 H 2.083292 3.024792 2.671962 1.010830 1.790851 8 H 2.710631 3.765545 2.123123 2.627446 3.650273 9 H 3.397796 4.264462 2.118805 3.913842 4.985832 10 H 2.109705 2.429164 1.015235 3.338044 4.224118 6 7 8 9 10 6 C 0.000000 7 H 2.605571 0.000000 8 H 1.011672 2.023317 0.000000 9 H 1.011272 3.572794 1.736366 0.000000 10 H 2.115203 3.664559 3.004880 2.439799 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C4H6)] New FWG=C01 [X(C4H6)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729009 0.609775 0.043339 2 1 0 -1.256547 1.543240 0.154994 3 6 0 0.697033 0.641619 -0.044565 4 6 0 -1.432286 -0.565291 -0.033916 5 1 0 -2.503953 -0.562735 0.034935 6 6 0 1.472737 -0.540636 0.033509 7 1 0 -0.961040 -1.450381 -0.161664 8 1 0 1.036036 -1.443953 0.163080 9 1 0 2.481034 -0.501423 -0.033352 10 1 0 1.153621 1.542447 -0.148196 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0731363 6.2783311 4.7389891 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.2914340251 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.928655 0.000638 0.000093 0.370945 Ang= 43.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.661929706286E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.010720599 -0.051704760 -0.002866837 2 1 -0.006569730 0.002044112 0.001264749 3 6 0.100855999 -0.008705791 0.008524502 4 6 -0.053667482 0.035307941 0.006425221 5 1 0.001087204 -0.004391507 -0.000216762 6 6 -0.108991462 0.001022596 -0.006615033 7 1 0.035926365 -0.009108411 -0.004344801 8 1 0.021520569 -0.028118870 0.004146384 9 1 0.018834677 0.029802524 -0.001771517 10 1 -0.019716739 0.033852166 -0.004545905 ------------------------------------------------------------------- Cartesian Forces: Max 0.108991462 RMS 0.034031090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.068674207 RMS 0.019344655 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.50D-02 DEPred=-4.70D-02 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 5.0454D-01 1.4489D+00 Trust test= 9.59D-01 RLast= 4.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00250 0.01451 0.01655 0.02652 0.02989 Eigenvalues --- 0.04568 0.05224 0.07821 0.08544 0.09998 Eigenvalues --- 0.10836 0.11058 0.12108 0.14791 0.25873 Eigenvalues --- 0.27966 0.29944 0.31286 0.31842 0.32953 Eigenvalues --- 0.35663 0.37984 0.50993 0.69226 RFO step: Lambda=-2.17611889D-02 EMin=-2.50122347D-03 Quartic linear search produced a step of 0.83188. Iteration 1 RMS(Cart)= 0.13167732 RMS(Int)= 0.04906980 Iteration 2 RMS(Cart)= 0.07892536 RMS(Int)= 0.00282341 Iteration 3 RMS(Cart)= 0.00434215 RMS(Int)= 0.00029609 Iteration 4 RMS(Cart)= 0.00000775 RMS(Int)= 0.00029606 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03716 0.00674 0.01260 0.01335 0.02595 2.06311 R2 2.70061 0.03032 0.04355 0.02800 0.07155 2.77216 R3 2.59199 -0.02709 -0.04681 -0.03071 -0.07752 2.51447 R4 2.67617 -0.06867 -0.19466 -0.01891 -0.21357 2.46261 R5 1.91852 0.03942 0.06529 0.06076 0.12605 2.04457 R6 2.02934 0.00314 0.00610 0.00602 0.01212 2.04145 R7 1.91019 0.03669 0.05837 0.05434 0.11271 2.02290 R8 1.91178 0.03551 0.05969 0.05460 0.11429 2.02608 R9 1.91103 0.03526 0.05906 0.05462 0.11369 2.02471 A1 2.06620 -0.00865 -0.02181 -0.02931 -0.05143 2.01477 A2 2.09064 -0.00501 -0.00148 0.01709 0.01528 2.10592 A3 2.12617 0.01367 0.02314 0.01327 0.03609 2.16226 A4 2.12302 0.00929 0.02546 0.01463 0.03976 2.16278 A5 2.06556 -0.00392 -0.02728 -0.03233 -0.05994 2.00562 A6 2.09443 -0.00536 0.00168 0.01877 0.02010 2.11453 A7 2.10137 0.00010 0.00745 0.02653 0.03395 2.13532 A8 2.11556 0.00644 0.01431 0.02073 0.03500 2.15056 A9 2.06624 -0.00653 -0.02177 -0.04716 -0.06896 1.99728 A10 2.11301 0.00288 0.01713 0.02547 0.04256 2.15557 A11 2.10612 0.00020 0.01140 0.02770 0.03906 2.14519 A12 2.06404 -0.00308 -0.02855 -0.05305 -0.08164 1.98240 D1 2.95381 -0.00035 -0.15622 0.49180 0.33551 -2.99387 D2 -0.16780 -0.00051 -0.13959 0.42997 0.29115 0.12334 D3 -0.20788 -0.00018 -0.17293 0.55256 0.37886 0.17098 D4 2.95370 -0.00034 -0.15631 0.49074 0.33450 -2.99499 D5 -0.02040 0.00010 -0.01697 0.06213 0.04548 0.02508 D6 3.11488 0.00021 -0.02222 0.08185 0.05995 -3.10836 D7 3.14155 -0.00004 -0.00003 0.00105 0.00069 -3.14094 D8 -0.00635 0.00008 -0.00528 0.02077 0.01516 0.00881 D9 -0.01017 0.00010 -0.00846 0.03341 0.02456 0.01439 D10 3.13822 -0.00004 -0.00281 0.01150 0.00831 -3.13666 D11 3.11112 0.00028 -0.02535 0.09566 0.07070 -3.10137 D12 -0.02368 0.00015 -0.01970 0.07375 0.05445 0.03077 Item Value Threshold Converged? Maximum Force 0.068674 0.000450 NO RMS Force 0.019345 0.000300 NO Maximum Displacement 0.600058 0.001800 NO RMS Displacement 0.204442 0.001200 NO Predicted change in Energy=-2.284045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.971380 -0.193693 -0.030018 2 1 0 -6.054941 -0.086374 -0.109392 3 6 0 -4.216664 1.062678 0.032605 4 6 0 -4.411540 -1.399275 0.030414 5 1 0 -4.991868 -2.309129 -0.018705 6 6 0 -2.917012 1.134175 -0.030690 7 1 0 -3.357467 -1.551633 0.138275 8 1 0 -2.282168 0.278103 -0.147421 9 1 0 -2.381768 2.060890 0.021100 10 1 0 -4.823033 1.955041 0.113832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091751 0.000000 3 C 1.466965 2.172498 0.000000 4 C 1.330602 2.108084 2.469655 0.000000 5 H 2.115566 2.465560 3.460153 1.080291 0.000000 6 C 2.446152 3.367867 1.303155 2.942060 4.020139 7 H 2.115901 3.079721 2.753907 1.070475 1.808234 8 H 2.732807 3.790528 2.095290 2.716514 3.748709 9 H 3.433925 4.256755 2.088875 4.011583 5.090312 10 H 2.158647 2.394745 1.081939 3.380491 4.269569 6 7 8 9 10 6 C 0.000000 7 H 2.726924 0.000000 8 H 1.072153 2.141454 0.000000 9 H 1.071433 3.743800 1.793501 0.000000 10 H 2.080294 3.800689 3.055547 2.445317 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722924 0.585899 -0.034084 2 1 0 -1.179609 1.574101 -0.116647 3 6 0 0.742383 0.572656 0.034357 4 6 0 -1.478312 -0.507908 0.024889 5 1 0 -2.556586 -0.469220 -0.028552 6 6 0 1.463331 -0.511307 -0.024569 7 1 0 -1.075512 -1.493497 0.135723 8 1 0 1.047913 -1.492760 -0.141573 9 1 0 2.533263 -0.502585 0.031443 10 1 0 1.203660 1.547922 0.116047 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8255105 6.0811013 4.7164271 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.1853047826 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.000098 -0.000035 0.010663 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.490643369042E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005678311 0.002466175 0.001232594 2 1 -0.000895692 0.001068567 -0.001115361 3 6 -0.043092261 -0.004574330 0.000119739 4 6 -0.004258760 -0.005942028 0.000031148 5 1 0.001021184 -0.001379705 0.000206733 6 6 0.041994949 0.004781766 -0.002312613 7 1 0.005304668 -0.002902353 0.000044398 8 1 0.006005426 -0.004132593 -0.000023607 9 1 0.005131980 0.004964946 -0.000035349 10 1 -0.005533183 0.005649556 0.001852319 ------------------------------------------------------------------- Cartesian Forces: Max 0.043092261 RMS 0.011512025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053412728 RMS 0.010057112 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.71D-02 DEPred=-2.28D-02 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 7.79D-01 DXNew= 8.4853D-01 2.3360D+00 Trust test= 7.50D-01 RLast= 7.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00265 0.01453 0.01656 0.02651 0.02987 Eigenvalues --- 0.04569 0.05224 0.08132 0.08520 0.10173 Eigenvalues --- 0.10788 0.11121 0.12106 0.14852 0.23569 Eigenvalues --- 0.27427 0.28199 0.31234 0.31826 0.33605 Eigenvalues --- 0.35964 0.50323 0.54459 0.73136 RFO step: Lambda=-5.64087386D-03 EMin=-2.65224929D-03 Quartic linear search produced a step of -0.12964. Iteration 1 RMS(Cart)= 0.12136452 RMS(Int)= 0.09006206 Iteration 2 RMS(Cart)= 0.11042645 RMS(Int)= 0.02077533 Iteration 3 RMS(Cart)= 0.03355413 RMS(Int)= 0.00044727 Iteration 4 RMS(Cart)= 0.00064148 RMS(Int)= 0.00010324 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06311 0.00108 -0.00336 0.01162 0.00825 2.07137 R2 2.77216 0.00803 -0.00928 0.01324 0.00396 2.77612 R3 2.51447 0.01015 0.01005 -0.01285 -0.00280 2.51167 R4 2.46261 0.05341 0.02769 0.06758 0.09527 2.55788 R5 2.04457 0.00790 -0.01634 0.04671 0.03037 2.07494 R6 2.04145 0.00060 -0.00157 0.00341 0.00184 2.04329 R7 2.02290 0.00564 -0.01461 0.04714 0.03252 2.05543 R8 2.02608 0.00686 -0.01482 0.04001 0.02519 2.05126 R9 2.02471 0.00686 -0.01474 0.03976 0.02502 2.04974 A1 2.01477 -0.00370 0.00667 -0.02542 -0.01891 1.99586 A2 2.10592 -0.00169 -0.00198 0.00414 0.00200 2.10793 A3 2.16226 0.00541 -0.00468 0.02042 0.01559 2.17785 A4 2.16278 0.00589 -0.00515 0.01128 0.00600 2.16877 A5 2.00562 -0.00437 0.00777 -0.00042 0.00721 2.01282 A6 2.11453 -0.00150 -0.00261 -0.01170 -0.01443 2.10010 A7 2.13532 0.00077 -0.00440 0.02113 0.01672 2.15203 A8 2.15056 0.00176 -0.00454 0.01578 0.01123 2.16179 A9 1.99728 -0.00253 0.00894 -0.03699 -0.02806 1.96923 A10 2.15557 0.00186 -0.00552 0.00219 -0.00334 2.15223 A11 2.14519 0.00108 -0.00506 0.00281 -0.00226 2.14292 A12 1.98240 -0.00294 0.01058 -0.00509 0.00549 1.98788 D1 -2.99387 0.00022 -0.04350 0.49638 0.45310 -2.54077 D2 0.12334 0.00075 -0.03775 0.45679 0.41892 0.54227 D3 0.17098 -0.00023 -0.04912 0.53845 0.48945 0.66043 D4 -2.99499 0.00030 -0.04337 0.49885 0.45528 -2.53971 D5 0.02508 -0.00031 -0.00590 0.04186 0.03601 0.06108 D6 -3.10836 -0.00066 -0.00777 0.05471 0.04698 -3.06138 D7 -3.14094 0.00015 -0.00009 -0.00266 -0.00279 3.13946 D8 0.00881 -0.00020 -0.00197 0.01019 0.00819 0.01700 D9 0.01439 -0.00033 -0.00318 0.01561 0.01259 0.02698 D10 -3.13666 0.00011 -0.00108 0.00301 0.00210 -3.13456 D11 -3.10137 -0.00086 -0.00917 0.05740 0.04807 -3.05330 D12 0.03077 -0.00042 -0.00706 0.04480 0.03758 0.06835 Item Value Threshold Converged? Maximum Force 0.053413 0.000450 NO RMS Force 0.010057 0.000300 NO Maximum Displacement 0.735958 0.001800 NO RMS Displacement 0.258914 0.001200 NO Predicted change in Energy=-4.475485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.944653 -0.216250 -0.108950 2 1 0 -5.979785 -0.076610 -0.441336 3 6 0 -4.205792 1.033920 0.113083 4 6 0 -4.464270 -1.432935 0.126572 5 1 0 -5.030614 -2.338092 -0.043943 6 6 0 -2.883554 1.191099 -0.130092 7 1 0 -3.470938 -1.625533 0.525645 8 1 0 -2.254672 0.405409 -0.536873 9 1 0 -2.360413 2.124294 0.048761 10 1 0 -4.813148 1.885482 0.447132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096120 0.000000 3 C 1.469061 2.165112 0.000000 4 C 1.329120 2.111616 2.480396 0.000000 5 H 2.124577 2.484582 3.474975 1.081263 0.000000 6 C 2.495838 3.360150 1.353570 3.074100 4.131885 7 H 2.135562 3.102987 2.789787 1.087686 1.806864 8 H 2.793846 3.757385 2.150427 2.949914 3.933908 9 H 3.490175 4.264274 2.144406 4.133539 5.201101 10 H 2.178027 2.449535 1.098011 3.352069 4.257584 6 7 8 9 10 6 C 0.000000 7 H 2.951005 0.000000 8 H 1.085482 2.594798 0.000000 9 H 1.084674 3.939783 1.818987 0.000000 10 H 2.130420 3.759644 3.115234 2.496325 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728893 0.548546 -0.130805 2 1 0 -1.134199 1.505962 -0.478023 3 6 0 0.716789 0.561526 0.129921 4 6 0 -1.529413 -0.489735 0.087593 5 1 0 -2.592050 -0.472285 -0.111474 6 6 0 1.539720 -0.491017 -0.087077 7 1 0 -1.192797 -1.438397 0.499651 8 1 0 1.202040 -1.436737 -0.499213 9 1 0 2.603868 -0.456960 0.120164 10 1 0 1.123925 1.522499 0.471095 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1017740 5.6342371 4.5734346 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4877346418 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001674 0.003222 -0.004508 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.473694636783E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003549819 0.007384408 0.002459772 2 1 0.001241544 0.000321655 -0.002112193 3 6 0.022832084 0.005082972 -0.007396311 4 6 0.005287061 -0.006923717 0.002608633 5 1 0.000028820 0.000343556 0.000373286 6 6 -0.021440951 -0.002801134 0.003428304 7 1 -0.002288886 0.000991101 -0.002448287 8 1 -0.001910308 0.001964795 0.002800299 9 1 -0.001804727 -0.002840223 -0.001076712 10 1 0.001605182 -0.003523411 0.001363209 ------------------------------------------------------------------- Cartesian Forces: Max 0.022832084 RMS 0.006583568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025926167 RMS 0.004869385 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.69D-03 DEPred=-4.48D-03 R= 3.79D-01 Trust test= 3.79D-01 RLast= 9.22D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00825 0.01375 0.01631 0.02610 0.02972 Eigenvalues --- 0.04525 0.05195 0.08210 0.08499 0.10205 Eigenvalues --- 0.10799 0.11151 0.12088 0.14968 0.23110 Eigenvalues --- 0.27394 0.28319 0.31268 0.31985 0.33624 Eigenvalues --- 0.35990 0.46865 0.57338 0.64313 RFO step: Lambda=-8.31486983D-03 EMin=-8.25218958D-03 I= 1 Eig= -8.25D-03 Dot1= -4.20D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.20D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.32D-04. Quartic linear search produced a step of -0.32231. Iteration 1 RMS(Cart)= 0.13162374 RMS(Int)= 0.08260141 Iteration 2 RMS(Cart)= 0.11077922 RMS(Int)= 0.01388008 Iteration 3 RMS(Cart)= 0.02008913 RMS(Int)= 0.00031981 Iteration 4 RMS(Cart)= 0.00038450 RMS(Int)= 0.00025040 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00025040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07137 -0.00049 -0.00266 0.00443 0.00177 2.07313 R2 2.77612 -0.00230 -0.00128 0.00536 0.00408 2.78021 R3 2.51167 0.00630 0.00090 0.00575 0.00665 2.51832 R4 2.55788 -0.02593 -0.03071 0.04772 0.01702 2.57489 R5 2.07494 -0.00321 -0.00979 0.02298 0.01319 2.08813 R6 2.04329 -0.00036 -0.00059 0.00035 -0.00024 2.04305 R7 2.05543 -0.00316 -0.01048 0.02068 0.01019 2.06562 R8 2.05126 -0.00358 -0.00812 0.01818 0.01006 2.06132 R9 2.04974 -0.00349 -0.00807 0.01814 0.01008 2.05982 A1 1.99586 0.00012 0.00609 -0.01282 -0.00727 1.98859 A2 2.10793 0.00117 -0.00065 0.00467 0.00347 2.11140 A3 2.17785 -0.00123 -0.00502 0.01091 0.00534 2.18318 A4 2.16877 -0.00066 -0.00193 0.01002 0.00751 2.17628 A5 2.01282 -0.00045 -0.00232 -0.00608 -0.00898 2.00385 A6 2.10010 0.00117 0.00465 -0.00114 0.00293 2.10303 A7 2.15203 0.00027 -0.00539 0.01128 0.00583 2.15787 A8 2.16179 -0.00063 -0.00362 0.00572 0.00205 2.16384 A9 1.96923 0.00037 0.00904 -0.01674 -0.00775 1.96148 A10 2.15223 -0.00028 0.00108 0.00286 0.00387 2.15609 A11 2.14292 0.00013 0.00073 0.00449 0.00514 2.14807 A12 1.98788 0.00016 -0.00177 -0.00703 -0.00887 1.97902 D1 -2.54077 0.00007 -0.14604 -0.28575 -0.43184 -2.97261 D2 0.54227 0.00134 -0.13502 -0.23068 -0.36589 0.17638 D3 0.66043 -0.00126 -0.15775 -0.33885 -0.49641 0.16402 D4 -2.53971 0.00001 -0.14674 -0.28378 -0.43047 -2.97017 D5 0.06108 -0.00099 -0.01161 -0.05905 -0.07077 -0.00969 D6 -3.06138 -0.00188 -0.01514 -0.07737 -0.09263 3.12918 D7 3.13946 0.00038 0.00090 -0.00328 -0.00227 3.13719 D8 0.01700 -0.00051 -0.00264 -0.02160 -0.02413 -0.00713 D9 0.02698 -0.00072 -0.00406 -0.03446 -0.03845 -0.01148 D10 -3.13456 0.00017 -0.00068 -0.01358 -0.01420 3.13443 D11 -3.05330 -0.00199 -0.01549 -0.09200 -0.10756 3.12233 D12 0.06835 -0.00110 -0.01211 -0.07113 -0.08330 -0.01496 Item Value Threshold Converged? Maximum Force 0.025926 0.000450 NO RMS Force 0.004869 0.000300 NO Maximum Displacement 0.768599 0.001800 NO RMS Displacement 0.256241 0.001200 NO Predicted change in Energy=-2.508730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.983760 -0.206162 -0.023595 2 1 0 -6.068731 -0.077694 -0.122896 3 6 0 -4.235094 1.059261 0.028374 4 6 0 -4.439490 -1.421185 0.034856 5 1 0 -5.013248 -2.336789 -0.001519 6 6 0 -2.878021 1.160824 -0.039821 7 1 0 -3.365703 -1.606019 0.122266 8 1 0 -2.213140 0.300805 -0.130148 9 1 0 -2.350346 2.113964 -0.005229 10 1 0 -4.860307 1.963780 0.137711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097054 0.000000 3 C 1.471223 2.162817 0.000000 4 C 1.332640 2.117612 2.488861 0.000000 5 H 2.130946 2.496455 3.484189 1.081135 0.000000 6 C 2.510587 3.423662 1.362575 3.018365 4.098043 7 H 2.144525 3.114843 2.805062 1.093080 1.806586 8 H 2.818635 3.874132 2.165336 2.819416 3.848903 9 H 3.509729 4.317824 2.160047 4.106509 5.186547 10 H 2.179428 2.386592 1.104989 3.412572 4.305539 6 7 8 9 10 6 C 0.000000 7 H 2.814165 0.000000 8 H 1.090806 2.242341 0.000000 9 H 1.090007 3.858171 1.822629 0.000000 10 H 2.146092 3.870083 3.137630 2.518510 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743967 0.578896 -0.032173 2 1 0 -1.195243 1.573058 -0.139498 3 6 0 0.725786 0.594234 0.031758 4 6 0 -1.501821 -0.515789 0.024844 5 1 0 -2.581884 -0.499463 -0.020441 6 6 0 1.516130 -0.514246 -0.025146 7 1 0 -1.104455 -1.529635 0.119923 8 1 0 1.125624 -1.528850 -0.114256 9 1 0 2.604446 -0.471719 0.018168 10 1 0 1.174746 1.598042 0.140405 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2351244 5.8350274 4.5377384 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4619683585 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000185 -0.002130 -0.001000 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.481896313358E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000794245 0.006669205 -0.000840138 2 1 0.001271899 -0.000829884 0.000578232 3 6 0.030560839 0.003676165 -0.000337120 4 6 0.006185909 -0.004468335 0.000328271 5 1 -0.000246261 0.000941556 -0.000066972 6 6 -0.028579856 -0.001733788 0.001811603 7 1 -0.005777064 0.001772892 -0.000018882 8 1 -0.004791880 0.004946935 -0.000044384 9 1 -0.004140114 -0.005452830 -0.000060785 10 1 0.004722283 -0.005521916 -0.001349824 ------------------------------------------------------------------- Cartesian Forces: Max 0.030560839 RMS 0.008294337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037612703 RMS 0.007031848 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95321. Iteration 1 RMS(Cart)= 0.13061019 RMS(Int)= 0.07531714 Iteration 2 RMS(Cart)= 0.10916725 RMS(Int)= 0.00840038 Iteration 3 RMS(Cart)= 0.01361957 RMS(Int)= 0.00007371 Iteration 4 RMS(Cart)= 0.00010365 RMS(Int)= 0.00001220 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07313 -0.00141 -0.00168 0.00000 -0.00168 2.07145 R2 2.78021 -0.00465 -0.00389 0.00000 -0.00389 2.77631 R3 2.51832 0.00168 -0.00634 0.00000 -0.00634 2.51198 R4 2.57489 -0.03761 -0.01622 0.00000 -0.01622 2.55867 R5 2.08813 -0.00733 -0.01257 0.00000 -0.01257 2.07556 R6 2.04305 -0.00066 0.00023 0.00000 0.00023 2.04328 R7 2.06562 -0.00598 -0.00972 0.00000 -0.00972 2.05591 R8 2.06132 -0.00682 -0.00959 0.00000 -0.00959 2.05173 R9 2.05982 -0.00677 -0.00961 0.00000 -0.00961 2.05021 A1 1.98859 0.00051 0.00693 0.00000 0.00696 1.99555 A2 2.11140 -0.00089 -0.00331 0.00000 -0.00328 2.10812 A3 2.18318 0.00038 -0.00509 0.00000 -0.00506 2.17812 A4 2.17628 0.00073 -0.00716 0.00000 -0.00713 2.16915 A5 2.00385 0.00041 0.00856 0.00000 0.00858 2.01243 A6 2.10303 -0.00114 -0.00279 0.00000 -0.00276 2.10027 A7 2.15787 -0.00044 -0.00556 0.00000 -0.00556 2.15231 A8 2.16384 -0.00057 -0.00195 0.00000 -0.00195 2.16189 A9 1.96148 0.00101 0.00739 0.00000 0.00739 1.96887 A10 2.15609 -0.00037 -0.00369 0.00000 -0.00368 2.15241 A11 2.14807 -0.00084 -0.00490 0.00000 -0.00490 2.14317 A12 1.97902 0.00120 0.00845 0.00000 0.00845 1.98747 D1 -2.97261 0.00015 0.41164 0.00000 0.41164 -2.56098 D2 0.17638 -0.00022 0.34878 0.00000 0.34878 0.52516 D3 0.16402 0.00045 0.47319 0.00000 0.47318 0.63720 D4 -2.97017 0.00008 0.41033 0.00000 0.41033 -2.55985 D5 -0.00969 0.00019 0.06746 0.00000 0.06746 0.05778 D6 3.12918 0.00055 0.08830 0.00000 0.08830 -3.06571 D7 3.13719 -0.00013 0.00216 0.00000 0.00216 3.13935 D8 -0.00713 0.00023 0.02300 0.00000 0.02300 0.01587 D9 -0.01148 0.00033 0.03666 0.00000 0.03665 0.02517 D10 3.13443 -0.00013 0.01353 0.00000 0.01353 -3.13523 D11 3.12233 0.00073 0.10253 0.00000 0.10253 -3.05832 D12 -0.01496 0.00027 0.07941 0.00000 0.07941 0.06446 Item Value Threshold Converged? Maximum Force 0.037613 0.000450 NO RMS Force 0.007032 0.000300 NO Maximum Displacement 0.737201 0.001800 NO RMS Displacement 0.244297 0.001200 NO Predicted change in Energy=-1.768974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.947539 -0.215503 -0.104341 2 1 0 -5.986395 -0.077071 -0.425572 3 6 0 -4.207899 1.035852 0.108925 4 6 0 -4.462172 -1.431850 0.123511 5 1 0 -5.029202 -2.337838 -0.040130 6 6 0 -2.883493 1.188749 -0.127425 7 1 0 -3.462718 -1.623539 0.508163 8 1 0 -2.252439 0.397379 -0.520258 9 1 0 -2.360018 2.123403 0.044202 10 1 0 -4.815965 1.891203 0.432926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096163 0.000000 3 C 1.469162 2.165024 0.000000 4 C 1.329285 2.111913 2.480810 0.000000 5 H 2.124876 2.485127 3.475419 1.081257 0.000000 6 C 2.496546 3.364401 1.353991 3.069647 4.128984 7 H 2.135982 3.103606 2.790528 1.087938 1.806853 8 H 2.795027 3.765168 2.151126 2.939972 3.927130 9 H 3.491104 4.267714 2.145139 4.131000 5.199455 10 H 2.178113 2.445614 1.098338 3.356127 4.260756 6 7 8 9 10 6 C 0.000000 7 H 2.940823 0.000000 8 H 1.085731 2.570318 0.000000 9 H 1.084924 3.933292 1.819161 0.000000 10 H 2.131169 3.767008 3.116365 2.497338 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729886 0.550802 -0.126277 2 1 0 -1.138583 1.510678 -0.462699 3 6 0 0.717501 0.563878 0.125390 4 6 0 -1.527228 -0.491578 0.085115 5 1 0 -2.591159 -0.474081 -0.106876 6 6 0 1.537722 -0.492730 -0.084630 7 1 0 -1.186139 -1.444903 0.483159 8 1 0 1.195895 -1.443355 -0.482473 9 1 0 2.603527 -0.458092 0.115170 10 1 0 1.127799 1.527522 0.456135 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0381791 5.6496266 4.5721471 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4895403186 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000247 -0.000045 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000172 0.001919 0.000955 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.473663156103E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003317204 0.007387649 0.002329395 2 1 0.001216330 0.000265253 -0.001982045 3 6 0.023193109 0.004947427 -0.007126925 4 6 0.005363890 -0.006825772 0.002518302 5 1 0.000022171 0.000371001 0.000348474 6 6 -0.021764201 -0.002747382 0.003410220 7 1 -0.002484815 0.001025048 -0.002359960 8 1 -0.002058981 0.002137846 0.002701143 9 1 -0.001910063 -0.002971690 -0.001038450 10 1 0.001739764 -0.003589380 0.001199845 ------------------------------------------------------------------- Cartesian Forces: Max 0.023193109 RMS 0.006644060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026460901 RMS 0.004955405 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.01567 0.01990 0.02801 0.03118 Eigenvalues --- 0.04765 0.05480 0.08240 0.08578 0.10511 Eigenvalues --- 0.10893 0.11192 0.12103 0.14985 0.24335 Eigenvalues --- 0.27781 0.28732 0.31300 0.32184 0.33731 Eigenvalues --- 0.37136 0.49896 0.64088 0.74862 RFO step: Lambda=-1.54578048D-03 EMin= 1.49073617D-03 Quartic linear search produced a step of 0.08222. Iteration 1 RMS(Cart)= 0.01874544 RMS(Int)= 0.00022762 Iteration 2 RMS(Cart)= 0.00023970 RMS(Int)= 0.00005098 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 -0.00054 0.00001 -0.00443 -0.00442 2.06703 R2 2.77631 -0.00242 0.00002 -0.00154 -0.00152 2.77479 R3 2.51198 0.00611 0.00003 0.01245 0.01248 2.52446 R4 2.55867 -0.02646 0.00007 -0.03634 -0.03628 2.52240 R5 2.07556 -0.00340 0.00005 -0.01057 -0.01051 2.06504 R6 2.04328 -0.00038 0.00000 -0.00213 -0.00213 2.04115 R7 2.05591 -0.00330 0.00004 -0.01458 -0.01454 2.04137 R8 2.05173 -0.00373 0.00004 -0.01036 -0.01032 2.04142 R9 2.05021 -0.00365 0.00004 -0.01020 -0.01016 2.04005 A1 1.99555 0.00014 -0.00003 0.00502 0.00492 2.00047 A2 2.10812 0.00106 0.00002 0.00181 0.00175 2.10987 A3 2.17812 -0.00114 0.00002 -0.00572 -0.00577 2.17235 A4 2.16915 -0.00058 0.00003 0.00281 0.00275 2.17190 A5 2.01243 -0.00040 -0.00003 -0.01187 -0.01199 2.00044 A6 2.10027 0.00104 0.00001 0.01025 0.01017 2.11044 A7 2.15231 0.00024 0.00002 -0.00386 -0.00384 2.14847 A8 2.16189 -0.00062 0.00001 -0.00576 -0.00575 2.15613 A9 1.96887 0.00040 -0.00003 0.00969 0.00966 1.97853 A10 2.15241 -0.00027 0.00002 0.00440 0.00441 2.15682 A11 2.14317 0.00008 0.00002 0.00536 0.00538 2.14854 A12 1.98747 0.00020 -0.00003 -0.00967 -0.00970 1.97777 D1 -2.56098 0.00010 -0.00166 0.01312 0.01154 -2.54944 D2 0.52516 0.00127 -0.00141 0.03805 0.03658 0.56173 D3 0.63720 -0.00114 -0.00191 -0.00959 -0.01143 0.62577 D4 -2.55985 0.00003 -0.00166 0.01535 0.01361 -2.54624 D5 0.05778 -0.00093 -0.00027 -0.03362 -0.03389 0.02389 D6 -3.06571 -0.00174 -0.00036 -0.03939 -0.03974 -3.10545 D7 3.13935 0.00035 -0.00001 -0.00947 -0.00948 3.12987 D8 0.01587 -0.00046 -0.00009 -0.01524 -0.01534 0.00053 D9 0.02517 -0.00066 -0.00015 -0.02438 -0.02446 0.00071 D10 -3.13523 0.00015 -0.00005 -0.01816 -0.01814 3.12982 D11 -3.05832 -0.00184 -0.00041 -0.04983 -0.05032 -3.10864 D12 0.06446 -0.00103 -0.00032 -0.04360 -0.04400 0.02046 Item Value Threshold Converged? Maximum Force 0.026461 0.000450 NO RMS Force 0.004955 0.000300 NO Maximum Displacement 0.056703 0.001800 NO RMS Displacement 0.018766 0.001200 NO Predicted change in Energy=-7.828695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.948043 -0.208823 -0.103146 2 1 0 -5.980534 -0.071951 -0.437331 3 6 0 -4.202005 1.038652 0.104941 4 6 0 -4.456794 -1.430274 0.123411 5 1 0 -5.029392 -2.333635 -0.027411 6 6 0 -2.895313 1.184182 -0.125392 7 1 0 -3.455316 -1.613215 0.484663 8 1 0 -2.260843 0.389631 -0.490252 9 1 0 -2.370204 2.115305 0.025236 10 1 0 -4.809397 1.880911 0.445280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093824 0.000000 3 C 1.468356 2.165794 0.000000 4 C 1.335887 2.116898 2.482107 0.000000 5 H 2.127716 2.487552 3.474824 1.080128 0.000000 6 C 2.480859 3.345709 1.334795 3.055406 4.115693 7 H 2.132152 3.098757 2.781031 1.080245 1.805254 8 H 2.780116 3.748595 2.131571 2.917334 3.910916 9 H 3.473228 4.246474 2.126272 4.115170 5.183350 10 H 2.164944 2.442178 1.092774 3.345426 4.246673 6 7 8 9 10 6 C 0.000000 7 H 2.917396 0.000000 8 H 1.080271 2.527572 0.000000 9 H 1.079546 3.910295 1.804339 0.000000 10 H 2.115376 3.747533 3.097460 2.486170 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723331 0.556884 -0.123302 2 1 0 -1.126386 1.512760 -0.470144 3 6 0 0.724233 0.556652 0.122923 4 6 0 -1.525694 -0.490820 0.084361 5 1 0 -2.590531 -0.462877 -0.094571 6 6 0 1.525053 -0.490927 -0.084305 7 1 0 -1.178785 -1.443645 0.456797 8 1 0 1.178023 -1.443838 -0.456482 9 1 0 2.589376 -0.463865 0.094309 10 1 0 1.126733 1.510735 0.472027 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1725491 5.6967945 4.6049260 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6475947162 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001186 -0.000210 0.001675 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.465431169694E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000153576 -0.002741750 0.001999052 2 1 0.000271242 0.000288435 -0.000974688 3 6 0.001229021 0.000650524 -0.001721508 4 6 -0.000953466 0.002054119 -0.000285199 5 1 0.000074859 -0.000012257 0.000052702 6 6 -0.000910088 -0.000126124 -0.000048003 7 1 0.000385939 -0.000110556 -0.000307848 8 1 0.000282260 -0.000335594 0.000242560 9 1 0.000262185 0.000248333 0.000017391 10 1 -0.000488376 0.000084869 0.001025541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741750 RMS 0.000922697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038673 RMS 0.000482471 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 7 DE= -8.23D-04 DEPred=-7.83D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.4270D+00 3.4025D-01 Trust test= 1.05D+00 RLast= 1.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.01570 0.01958 0.02731 0.03020 Eigenvalues --- 0.04709 0.05355 0.08226 0.08627 0.10332 Eigenvalues --- 0.10940 0.11142 0.12105 0.14993 0.24706 Eigenvalues --- 0.27800 0.28924 0.31314 0.32338 0.33726 Eigenvalues --- 0.37114 0.49897 0.65420 0.76766 RFO step: Lambda=-9.14676403D-05 EMin= 1.49674295D-03 Quartic linear search produced a step of 0.05476. Iteration 1 RMS(Cart)= 0.03376378 RMS(Int)= 0.00051412 Iteration 2 RMS(Cart)= 0.00064279 RMS(Int)= 0.00001572 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06703 0.00008 -0.00024 0.00059 0.00034 2.06737 R2 2.77479 0.00057 -0.00008 0.00240 0.00232 2.77711 R3 2.52446 -0.00204 0.00068 -0.00585 -0.00517 2.51929 R4 2.52240 -0.00042 -0.00199 -0.00118 -0.00316 2.51924 R5 2.06504 0.00066 -0.00058 0.00179 0.00122 2.06626 R6 2.04115 -0.00004 -0.00012 0.00037 0.00025 2.04140 R7 2.04137 0.00027 -0.00080 0.00153 0.00074 2.04210 R8 2.04142 0.00033 -0.00057 0.00117 0.00061 2.04202 R9 2.04005 0.00034 -0.00056 0.00102 0.00046 2.04051 A1 2.00047 -0.00025 0.00027 -0.00399 -0.00375 1.99672 A2 2.10987 0.00042 0.00010 0.00432 0.00439 2.11426 A3 2.17235 -0.00016 -0.00032 0.00001 -0.00034 2.17202 A4 2.17190 -0.00010 0.00015 -0.00049 -0.00036 2.17154 A5 2.00044 -0.00030 -0.00066 -0.00275 -0.00343 1.99701 A6 2.11044 0.00042 0.00056 0.00352 0.00405 2.11449 A7 2.14847 0.00008 -0.00021 0.00169 0.00148 2.14995 A8 2.15613 0.00001 -0.00032 0.00116 0.00084 2.15698 A9 1.97853 -0.00009 0.00053 -0.00284 -0.00231 1.97622 A10 2.15682 -0.00005 0.00024 -0.00078 -0.00054 2.15627 A11 2.14854 0.00014 0.00029 0.00113 0.00142 2.14996 A12 1.97777 -0.00009 -0.00053 -0.00033 -0.00086 1.97691 D1 -2.54944 0.00018 0.00063 0.06841 0.06905 -2.48039 D2 0.56173 0.00066 0.00200 0.07922 0.08119 0.64292 D3 0.62577 -0.00040 -0.00063 0.05676 0.05616 0.68193 D4 -2.54624 0.00009 0.00075 0.06756 0.06830 -2.47794 D5 0.02389 -0.00032 -0.00186 -0.01261 -0.01448 0.00941 D6 -3.10545 -0.00066 -0.00218 -0.01414 -0.01633 -3.12178 D7 3.12987 0.00028 -0.00052 -0.00042 -0.00093 3.12894 D8 0.00053 -0.00006 -0.00084 -0.00195 -0.00277 -0.00225 D9 0.00071 -0.00007 -0.00134 -0.00051 -0.00183 -0.00112 D10 3.12982 0.00025 -0.00099 0.00115 0.00017 3.12998 D11 -3.10864 -0.00057 -0.00276 -0.01185 -0.01462 -3.12327 D12 0.02046 -0.00025 -0.00241 -0.01020 -0.01262 0.00784 Item Value Threshold Converged? Maximum Force 0.002039 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.094581 0.001800 NO RMS Displacement 0.033807 0.001200 NO Predicted change in Energy=-5.038628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.942566 -0.211763 -0.110518 2 1 0 -5.959651 -0.069065 -0.487381 3 6 0 -4.197191 1.034971 0.112512 4 6 0 -4.463674 -1.431157 0.136531 5 1 0 -5.034170 -2.334243 -0.024525 6 6 0 -2.897233 1.190923 -0.138487 7 1 0 -3.472705 -1.616719 0.525528 8 1 0 -2.266711 0.406461 -0.531859 9 1 0 -2.371383 2.120039 0.023304 10 1 0 -4.802556 1.861336 0.494893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094006 0.000000 3 C 1.469583 2.164493 0.000000 4 C 1.333152 2.117194 2.480601 0.000000 5 H 2.126195 2.490338 3.474322 1.080263 0.000000 6 C 2.480262 3.329820 1.333122 3.066705 4.123868 7 H 2.130480 3.099374 2.779734 1.080634 1.804320 8 H 2.778476 3.723696 2.130022 2.941128 3.927808 9 H 3.473643 4.234223 2.125772 4.123287 5.189735 10 H 2.164224 2.455643 1.093417 3.329231 4.233949 6 7 8 9 10 6 C 0.000000 7 H 2.941928 0.000000 8 H 1.080592 2.581811 0.000000 9 H 1.079792 3.927913 1.804303 0.000000 10 H 2.116809 3.723749 3.098611 2.489964 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722422 0.550830 -0.133586 2 1 0 -1.110048 1.496295 -0.524345 3 6 0 0.722733 0.551033 0.133246 4 6 0 -1.530648 -0.485257 0.091329 5 1 0 -2.593153 -0.459156 -0.101986 6 6 0 1.530617 -0.485375 -0.091245 7 1 0 -1.193558 -1.430267 0.492698 8 1 0 1.192676 -1.429861 -0.493018 9 1 0 2.592545 -0.459796 0.102678 10 1 0 1.109858 1.495397 0.525510 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3472837 5.6558050 4.6090413 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6418152913 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000688 -0.000067 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464782376245E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000839249 0.000442513 0.000245160 2 1 0.000067682 0.000144308 -0.000397462 3 6 -0.000660580 0.000209663 -0.000178625 4 6 0.000248601 -0.000820153 0.000276072 5 1 0.000020942 -0.000044258 -0.000012636 6 6 0.000771534 0.000019841 -0.000352344 7 1 0.000275085 -0.000004351 -0.000061698 8 1 0.000204828 -0.000234592 0.000029858 9 1 0.000190587 0.000188617 0.000031891 10 1 -0.000279428 0.000098412 0.000419783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839249 RMS 0.000351339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189574 RMS 0.000328055 Search for a local minimum. Step number 8 out of a maximum of 43 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 4 6 7 8 DE= -6.49D-05 DEPred=-5.04D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4270D+00 4.2594D-01 Trust test= 1.29D+00 RLast= 1.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00102 0.01570 0.01941 0.02576 0.02917 Eigenvalues --- 0.04619 0.05198 0.08221 0.08686 0.10156 Eigenvalues --- 0.10914 0.11133 0.12131 0.14989 0.24801 Eigenvalues --- 0.27794 0.28835 0.31304 0.32262 0.33719 Eigenvalues --- 0.36624 0.54841 0.68207 0.85359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.33163097D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49772 -0.49772 Iteration 1 RMS(Cart)= 0.04558936 RMS(Int)= 0.00088450 Iteration 2 RMS(Cart)= 0.00122894 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06737 0.00009 0.00017 -0.00033 -0.00016 2.06721 R2 2.77711 0.00035 0.00115 0.00041 0.00156 2.77867 R3 2.51929 0.00103 -0.00257 0.00374 0.00117 2.52046 R4 2.51924 0.00119 -0.00157 0.00129 -0.00028 2.51895 R5 2.06626 0.00038 0.00061 0.00036 0.00097 2.06723 R6 2.04140 0.00003 0.00013 -0.00039 -0.00026 2.04114 R7 2.04210 0.00023 0.00037 0.00014 0.00051 2.04261 R8 2.04202 0.00028 0.00030 0.00044 0.00074 2.04276 R9 2.04051 0.00026 0.00023 0.00021 0.00044 2.04095 A1 1.99672 0.00000 -0.00187 0.00046 -0.00143 1.99529 A2 2.11426 0.00032 0.00219 0.00183 0.00400 2.11826 A3 2.17202 -0.00031 -0.00017 -0.00226 -0.00245 2.16956 A4 2.17154 -0.00026 -0.00018 -0.00158 -0.00178 2.16976 A5 1.99701 -0.00004 -0.00171 -0.00061 -0.00234 1.99467 A6 2.11449 0.00030 0.00202 0.00220 0.00420 2.11869 A7 2.14995 0.00008 0.00074 0.00005 0.00079 2.15074 A8 2.15698 -0.00008 0.00042 -0.00181 -0.00139 2.15559 A9 1.97622 0.00001 -0.00115 0.00176 0.00061 1.97683 A10 2.15627 -0.00003 -0.00027 -0.00054 -0.00082 2.15546 A11 2.14996 0.00009 0.00071 0.00060 0.00130 2.15126 A12 1.97691 -0.00006 -0.00043 -0.00005 -0.00047 1.97644 D1 -2.48039 0.00012 0.03437 0.05581 0.09017 -2.39022 D2 0.64292 0.00026 0.04041 0.05586 0.09624 0.73916 D3 0.68193 -0.00009 0.02795 0.05393 0.08191 0.76384 D4 -2.47794 0.00005 0.03400 0.05397 0.08797 -2.38996 D5 0.00941 -0.00009 -0.00721 -0.00192 -0.00914 0.00027 D6 -3.12178 -0.00024 -0.00813 -0.00268 -0.01082 -3.13260 D7 3.12894 0.00013 -0.00046 0.00007 -0.00038 3.12856 D8 -0.00225 -0.00002 -0.00138 -0.00069 -0.00206 -0.00431 D9 -0.00112 -0.00005 -0.00091 -0.00220 -0.00310 -0.00422 D10 3.12998 0.00009 0.00008 -0.00128 -0.00118 3.12880 D11 -3.12327 -0.00019 -0.00728 -0.00222 -0.00951 -3.13277 D12 0.00784 -0.00006 -0.00628 -0.00130 -0.00759 0.00025 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.119359 0.001800 NO RMS Displacement 0.045675 0.001200 NO Predicted change in Energy=-2.245390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.935312 -0.214333 -0.122171 2 1 0 -5.930900 -0.066119 -0.550543 3 6 0 -4.190979 1.029486 0.124790 4 6 0 -4.472964 -1.434543 0.153996 5 1 0 -5.039811 -2.336580 -0.023999 6 6 0 -2.899162 1.200565 -0.155840 7 1 0 -3.499082 -1.620293 0.584576 8 1 0 -2.276206 0.431642 -0.590820 9 1 0 -2.371862 2.126129 0.022323 10 1 0 -4.791563 1.834830 0.557689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093922 0.000000 3 C 1.470411 2.164197 0.000000 4 C 1.333771 2.120032 2.480283 0.000000 5 H 2.127085 2.495252 3.474630 1.080124 0.000000 6 C 2.479713 3.309337 1.332971 3.084906 4.136563 7 H 2.130486 3.101240 2.776951 1.080902 1.804793 8 H 2.776286 3.688655 2.129759 2.977103 3.952449 9 H 3.474179 4.219109 2.126574 4.136466 5.199603 10 H 2.163780 2.477877 1.093929 3.309573 4.219082 6 7 8 9 10 6 C 0.000000 7 H 2.977476 0.000000 8 H 1.080984 2.662221 0.000000 9 H 1.080026 3.952523 1.804545 0.000000 10 H 2.119574 3.689052 3.100811 2.495280 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719694 0.543749 -0.149126 2 1 0 -1.087647 1.473454 -0.592886 3 6 0 0.720157 0.543374 0.149100 4 6 0 -1.539341 -0.478439 0.100383 5 1 0 -2.597445 -0.454949 -0.115334 6 6 0 1.539025 -0.478402 -0.100381 7 1 0 -1.214794 -1.408761 0.544814 8 1 0 1.214091 -1.408541 -0.545113 9 1 0 2.597036 -0.455877 0.115399 10 1 0 1.087878 1.472985 0.593268 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5313155 5.5928501 4.6102408 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6057539899 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000017 0.001100 0.000024 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464545621690E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000042285 -0.000535409 -0.000202896 2 1 -0.000020119 0.000013278 0.000023418 3 6 -0.000569727 0.000040033 0.000427868 4 6 -0.000117538 0.000456267 -0.000001305 5 1 0.000003144 -0.000000505 -0.000026695 6 6 0.000546558 -0.000060481 -0.000235887 7 1 0.000084831 0.000047048 0.000027928 8 1 0.000028454 -0.000095834 -0.000040655 9 1 0.000037062 0.000072743 0.000038216 10 1 -0.000034951 0.000062860 -0.000009992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569727 RMS 0.000220302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632626 RMS 0.000179557 Search for a local minimum. Step number 9 out of a maximum of 43 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 4 6 7 8 9 DE= -2.37D-05 DEPred=-2.25D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.4270D+00 5.3889D-01 Trust test= 1.05D+00 RLast= 1.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00091 0.01570 0.01939 0.02679 0.02927 Eigenvalues --- 0.04610 0.05180 0.08244 0.08715 0.10144 Eigenvalues --- 0.10908 0.11133 0.12135 0.15038 0.25204 Eigenvalues --- 0.27767 0.28793 0.31299 0.32251 0.33714 Eigenvalues --- 0.36184 0.54979 0.72942 0.76660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.50979528D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05324 -0.04280 -0.01044 Iteration 1 RMS(Cart)= 0.00648355 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06721 0.00001 0.00000 -0.00005 -0.00006 2.06715 R2 2.77867 0.00005 0.00011 0.00040 0.00051 2.77918 R3 2.52046 -0.00047 0.00001 -0.00084 -0.00083 2.51963 R4 2.51895 0.00063 -0.00005 0.00079 0.00074 2.51969 R5 2.06723 0.00006 0.00006 -0.00019 -0.00013 2.06710 R6 2.04114 0.00000 -0.00001 0.00004 0.00003 2.04117 R7 2.04261 0.00008 0.00003 0.00027 0.00030 2.04291 R8 2.04276 0.00010 0.00005 0.00012 0.00017 2.04293 R9 2.04095 0.00009 0.00003 0.00005 0.00007 2.04103 A1 1.99529 0.00017 -0.00012 0.00019 0.00008 1.99537 A2 2.11826 0.00019 0.00026 0.00088 0.00114 2.11939 A3 2.16956 -0.00036 -0.00013 -0.00108 -0.00122 2.16834 A4 2.16976 -0.00036 -0.00010 -0.00138 -0.00148 2.16828 A5 1.99467 0.00019 -0.00016 0.00085 0.00068 1.99535 A6 2.11869 0.00017 0.00027 0.00052 0.00079 2.11948 A7 2.15074 0.00003 0.00006 0.00022 0.00027 2.15102 A8 2.15559 -0.00008 -0.00007 -0.00028 -0.00035 2.15524 A9 1.97683 0.00005 0.00001 0.00007 0.00008 1.97691 A10 2.15546 -0.00004 -0.00005 -0.00042 -0.00047 2.15499 A11 2.15126 0.00001 0.00008 -0.00021 -0.00013 2.15114 A12 1.97644 0.00003 -0.00003 0.00064 0.00060 1.97704 D1 -2.39022 0.00001 0.00552 0.00685 0.01237 -2.37785 D2 0.73916 -0.00002 0.00597 0.00546 0.01143 0.75059 D3 0.76384 0.00003 0.00495 0.00797 0.01292 0.77676 D4 -2.38996 0.00000 0.00540 0.00658 0.01197 -2.37799 D5 0.00027 0.00003 -0.00064 0.00135 0.00071 0.00098 D6 -3.13260 0.00001 -0.00075 0.00076 0.00002 -3.13258 D7 3.12856 0.00001 -0.00003 0.00015 0.00012 3.12867 D8 -0.00431 -0.00002 -0.00014 -0.00044 -0.00058 -0.00488 D9 -0.00422 -0.00002 -0.00018 -0.00058 -0.00077 -0.00498 D10 3.12880 0.00000 -0.00006 -0.00003 -0.00009 3.12871 D11 -3.13277 0.00002 -0.00066 0.00090 0.00024 -3.13253 D12 0.00025 0.00003 -0.00054 0.00146 0.00092 0.00117 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.016753 0.001800 NO RMS Displacement 0.006485 0.001200 NO Predicted change in Energy=-1.419680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.934460 -0.214767 -0.124279 2 1 0 -5.927080 -0.065917 -0.559189 3 6 0 -4.190541 1.028715 0.127191 4 6 0 -4.474006 -1.434198 0.156322 5 1 0 -5.039213 -2.336701 -0.024607 6 6 0 -2.899571 1.201262 -0.158256 7 1 0 -3.502685 -1.619016 0.593441 8 1 0 -2.278820 0.434097 -0.599672 9 1 0 -2.371482 2.125876 0.022718 10 1 0 -4.789983 1.831434 0.566330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093891 0.000000 3 C 1.470680 2.164464 0.000000 4 C 1.333329 2.120276 2.479343 0.000000 5 H 2.126855 2.496106 3.474092 1.080142 0.000000 6 C 2.479327 3.306402 1.333362 3.086009 4.136800 7 H 2.130028 3.101349 2.775070 1.081063 1.804986 8 H 2.774788 3.682588 2.129924 2.980084 3.953201 9 H 3.474058 4.217209 2.126888 4.136736 5.199387 10 H 2.164429 2.481879 1.093861 3.306403 4.217188 6 7 8 9 10 6 C 0.000000 7 H 2.980397 0.000000 8 H 1.081074 2.671449 0.000000 9 H 1.080066 3.953424 1.805013 0.000000 10 H 2.120330 3.682863 3.101298 2.496269 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719489 0.542679 -0.151752 2 1 0 -1.084989 1.470042 -0.602312 3 6 0 0.719526 0.542700 0.151787 4 6 0 -1.539629 -0.477528 0.101852 5 1 0 -2.597065 -0.455841 -0.117388 6 6 0 1.539649 -0.477552 -0.101865 7 1 0 -1.215982 -1.405058 0.553113 8 1 0 1.215684 -1.405011 -0.553071 9 1 0 2.597022 -0.456035 0.117317 10 1 0 1.084997 1.470105 0.602212 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5440081 5.5879465 4.6131525 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6050145259 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000112 -0.000050 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464527774727E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000083198 0.000069217 -0.000167347 2 1 -0.000010300 0.000001786 0.000016779 3 6 -0.000065846 0.000044152 0.000148392 4 6 0.000075834 -0.000052619 0.000053902 5 1 0.000005379 -0.000007753 -0.000006928 6 6 0.000023827 -0.000093438 -0.000044086 7 1 0.000032338 0.000023555 0.000015413 8 1 0.000007183 -0.000029629 -0.000017256 9 1 0.000021204 0.000026115 0.000008861 10 1 -0.000006421 0.000018614 -0.000007730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167347 RMS 0.000056551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220824 RMS 0.000069677 Search for a local minimum. Step number 10 out of a maximum of 43 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 4 6 7 8 9 10 DE= -1.78D-06 DEPred=-1.42D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.4270D+00 7.3765D-02 Trust test= 1.26D+00 RLast= 2.46D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00095 0.01570 0.01924 0.02639 0.02927 Eigenvalues --- 0.04611 0.05172 0.08278 0.08726 0.10141 Eigenvalues --- 0.10913 0.11133 0.12139 0.15054 0.20514 Eigenvalues --- 0.27704 0.28475 0.29378 0.31397 0.33617 Eigenvalues --- 0.34298 0.54149 0.76775 0.84600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.28229548D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38238 -0.35917 -0.06597 0.04275 Iteration 1 RMS(Cart)= 0.00198140 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06715 0.00000 -0.00004 -0.00011 -0.00015 2.06700 R2 2.77918 -0.00002 0.00013 0.00010 0.00024 2.77942 R3 2.51963 0.00009 -0.00007 0.00014 0.00007 2.51969 R4 2.51969 0.00005 0.00041 -0.00023 0.00018 2.51987 R5 2.06710 0.00001 -0.00008 -0.00004 -0.00012 2.06698 R6 2.04117 0.00000 0.00000 -0.00002 -0.00003 2.04115 R7 2.04291 0.00003 0.00010 0.00004 0.00014 2.04305 R8 2.04293 0.00003 0.00006 0.00006 0.00012 2.04305 R9 2.04103 0.00003 0.00002 0.00007 0.00009 2.04112 A1 1.99537 0.00011 0.00016 0.00032 0.00048 1.99585 A2 2.11939 0.00011 0.00034 0.00030 0.00064 2.12003 A3 2.16834 -0.00022 -0.00051 -0.00061 -0.00112 2.16722 A4 2.16828 -0.00021 -0.00059 -0.00054 -0.00113 2.16715 A5 1.99535 0.00011 0.00035 0.00022 0.00057 1.99593 A6 2.11948 0.00010 0.00023 0.00033 0.00055 2.12003 A7 2.15102 0.00003 0.00006 0.00014 0.00020 2.15121 A8 2.15524 -0.00004 -0.00020 -0.00013 -0.00033 2.15491 A9 1.97691 0.00002 0.00014 -0.00001 0.00013 1.97704 A10 2.15499 -0.00002 -0.00018 0.00003 -0.00015 2.15484 A11 2.15114 0.00001 -0.00008 0.00016 0.00008 2.15122 A12 1.97704 0.00001 0.00026 -0.00019 0.00007 1.97711 D1 -2.37785 -0.00001 0.00387 -0.00101 0.00286 -2.37498 D2 0.75059 -0.00001 0.00313 -0.00056 0.00257 0.75316 D3 0.77676 0.00000 0.00444 -0.00124 0.00319 0.77995 D4 -2.37799 0.00000 0.00370 -0.00080 0.00290 -2.37509 D5 0.00098 0.00001 0.00068 -0.00004 0.00064 0.00162 D6 -3.13258 0.00001 0.00045 -0.00015 0.00031 -3.13227 D7 3.12867 0.00000 0.00008 0.00021 0.00029 3.12896 D8 -0.00488 0.00000 -0.00015 0.00011 -0.00005 -0.00493 D9 -0.00498 0.00000 -0.00029 0.00039 0.00010 -0.00488 D10 3.12871 0.00000 -0.00007 0.00036 0.00029 3.12900 D11 -3.13253 0.00001 0.00050 -0.00009 0.00041 -3.13212 D12 0.00117 0.00001 0.00071 -0.00011 0.00060 0.00177 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.004563 0.001800 NO RMS Displacement 0.001981 0.001200 NO Predicted change in Energy=-3.697249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.934706 -0.214581 -0.125073 2 1 0 -5.926581 -0.065915 -0.561543 3 6 0 -4.190859 1.028771 0.127977 4 6 0 -4.473858 -1.433604 0.156814 5 1 0 -5.037788 -2.336710 -0.025005 6 6 0 -2.899997 1.200762 -0.158735 7 1 0 -3.503064 -1.617217 0.595793 8 1 0 -2.280450 0.433651 -0.602087 9 1 0 -2.370834 2.124632 0.023180 10 1 0 -4.789703 1.830995 0.568679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093811 0.000000 3 C 1.470805 2.164834 0.000000 4 C 1.333364 2.120616 2.478752 0.000000 5 H 2.126987 2.496864 3.473781 1.080128 0.000000 6 C 2.478784 3.305592 1.333458 3.084881 4.135425 7 H 2.129938 3.101516 2.773656 1.081137 1.805115 8 H 2.773594 3.680419 2.129982 2.978860 3.951055 9 H 3.473807 4.217077 2.127060 4.135409 5.197936 10 H 2.164878 2.483579 1.093799 3.305601 4.217081 6 7 8 9 10 6 C 0.000000 7 H 2.978927 0.000000 8 H 1.081137 2.671285 0.000000 9 H 1.080112 3.951109 1.805143 0.000000 10 H 2.120688 3.680536 3.101550 2.496942 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719416 0.542817 -0.152547 2 1 0 -1.084660 1.469431 -0.604661 3 6 0 0.719393 0.542873 0.152565 4 6 0 -1.539026 -0.477536 0.102366 5 1 0 -2.596293 -0.457282 -0.117754 6 6 0 1.539054 -0.477557 -0.102364 7 1 0 -1.214660 -1.403980 0.555517 8 1 0 1.214610 -1.403969 -0.555523 9 1 0 2.596305 -0.457314 0.117757 10 1 0 1.084668 1.469525 0.604545 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5287432 5.5906275 4.6159232 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6075530901 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000024 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464523066653E-01 A.U. after 9 cycles NFock= 8 Conv=0.74D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000027002 0.000078385 -0.000054012 2 1 -0.000001174 -0.000004031 0.000007561 3 6 0.000043459 0.000002826 0.000020803 4 6 0.000046474 -0.000041315 0.000013311 5 1 0.000000489 -0.000001153 0.000003919 6 6 -0.000061984 -0.000042699 0.000012292 7 1 0.000000460 0.000007207 0.000003276 8 1 -0.000005735 -0.000000526 0.000001248 9 1 0.000000019 0.000002040 -0.000005050 10 1 0.000004995 -0.000000733 -0.000003348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078385 RMS 0.000027225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072674 RMS 0.000027031 Search for a local minimum. Step number 11 out of a maximum of 43 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 4 6 7 8 9 10 11 DE= -4.71D-07 DEPred=-3.70D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.23D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00100 0.01574 0.01938 0.02661 0.02919 Eigenvalues --- 0.04617 0.05197 0.08299 0.08726 0.10149 Eigenvalues --- 0.10951 0.11132 0.12096 0.14460 0.15099 Eigenvalues --- 0.27751 0.28528 0.29082 0.31380 0.33459 Eigenvalues --- 0.34149 0.53547 0.77708 0.84170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.40678119D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58739 -0.77356 0.16224 0.03465 -0.01072 Iteration 1 RMS(Cart)= 0.00123861 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06700 0.00000 -0.00007 -0.00001 -0.00008 2.06692 R2 2.77942 -0.00004 0.00003 -0.00005 -0.00002 2.77940 R3 2.51969 0.00005 0.00011 0.00001 0.00012 2.51981 R4 2.51987 -0.00007 -0.00006 0.00001 -0.00005 2.51982 R5 2.06698 0.00000 -0.00006 -0.00001 -0.00006 2.06692 R6 2.04115 0.00000 -0.00001 0.00000 -0.00002 2.04113 R7 2.04305 0.00000 0.00002 -0.00002 0.00000 2.04305 R8 2.04305 0.00000 0.00003 -0.00003 0.00000 2.04305 R9 2.04112 0.00000 0.00003 -0.00002 0.00001 2.04113 A1 1.99585 0.00004 0.00026 0.00007 0.00033 1.99617 A2 2.12003 0.00003 0.00012 -0.00002 0.00010 2.12013 A3 2.16722 -0.00007 -0.00038 -0.00005 -0.00043 2.16680 A4 2.16715 -0.00006 -0.00035 -0.00001 -0.00035 2.16679 A5 1.99593 0.00004 0.00023 0.00003 0.00025 1.99618 A6 2.12003 0.00003 0.00012 -0.00002 0.00010 2.12013 A7 2.15121 0.00001 0.00006 -0.00002 0.00004 2.15126 A8 2.15491 -0.00001 -0.00009 0.00000 -0.00008 2.15483 A9 1.97704 0.00000 0.00002 0.00001 0.00004 1.97707 A10 2.15484 -0.00001 0.00002 -0.00003 -0.00001 2.15483 A11 2.15122 0.00000 0.00006 -0.00002 0.00004 2.15125 A12 1.97711 0.00000 -0.00007 0.00005 -0.00003 1.97708 D1 -2.37498 0.00000 -0.00204 0.00003 -0.00201 -2.37699 D2 0.75316 -0.00001 -0.00205 -0.00002 -0.00207 0.75110 D3 0.77995 0.00000 -0.00189 0.00004 -0.00184 0.77810 D4 -2.37509 0.00000 -0.00190 -0.00001 -0.00190 -2.37699 D5 0.00162 0.00000 0.00031 -0.00016 0.00015 0.00176 D6 -3.13227 0.00000 0.00026 -0.00002 0.00024 -3.13203 D7 3.12896 0.00000 0.00015 -0.00017 -0.00002 3.12894 D8 -0.00493 0.00000 0.00010 -0.00003 0.00007 -0.00486 D9 -0.00488 0.00000 0.00026 -0.00028 -0.00003 -0.00491 D10 3.12900 0.00000 0.00022 -0.00036 -0.00014 3.12887 D11 -3.13212 0.00000 0.00027 -0.00023 0.00004 -3.13208 D12 0.00177 0.00000 0.00023 -0.00030 -0.00007 0.00170 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-5.317065D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.935138 -0.214331 -0.124976 2 1 0 -5.927487 -0.066000 -0.560374 3 6 0 -4.191231 1.029021 0.127831 4 6 0 -4.473392 -1.433218 0.156327 5 1 0 -5.036990 -2.336602 -0.025086 6 6 0 -2.900141 1.200144 -0.158255 7 1 0 -3.502123 -1.616308 0.594473 8 1 0 -2.280740 0.432392 -0.600698 9 1 0 -2.370601 2.123896 0.023194 10 1 0 -4.789998 1.831788 0.567563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093768 0.000000 3 C 1.470794 2.165013 0.000000 4 C 1.333426 2.120692 2.478517 0.000000 5 H 2.127060 2.497029 3.473631 1.080119 0.000000 6 C 2.478520 3.306001 1.333432 3.083614 4.134299 7 H 2.129948 3.101534 2.773155 1.081137 1.805130 8 H 2.773156 3.680867 2.129952 2.976795 3.949122 9 H 3.473632 4.217539 2.127062 4.134310 5.196923 10 H 2.165013 2.483490 1.093765 3.305997 4.217549 6 7 8 9 10 6 C 0.000000 7 H 2.976807 0.000000 8 H 1.081137 2.667842 0.000000 9 H 1.080118 3.949155 1.805133 0.000000 10 H 2.120695 3.680857 3.101535 2.497028 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719459 0.543226 -0.152278 2 1 0 -1.085368 1.470084 -0.603246 3 6 0 0.719457 0.543227 0.152281 4 6 0 -1.538413 -0.477833 0.102236 5 1 0 -2.595810 -0.458005 -0.117252 6 6 0 1.538414 -0.477838 -0.102236 7 1 0 -1.213226 -1.404426 0.554493 8 1 0 1.213215 -1.404445 -0.554454 9 1 0 2.595822 -0.457982 0.117194 10 1 0 1.085369 1.470082 0.603246 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145677 5.5944571 4.6171598 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6104059058 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000058 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522444537E-01 A.U. after 9 cycles NFock= 8 Conv=0.21D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000001472 0.000008284 0.000003623 2 1 0.000000477 0.000001028 -0.000000546 3 6 0.000001784 -0.000004921 -0.000004642 4 6 0.000002607 -0.000003411 -0.000000909 5 1 -0.000000094 -0.000000141 0.000000560 6 6 -0.000004852 -0.000001364 0.000001522 7 1 -0.000000199 0.000000172 0.000000356 8 1 -0.000000444 0.000000418 -0.000001017 9 1 0.000000754 -0.000000497 0.000001072 10 1 -0.000001504 0.000000432 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008284 RMS 0.000002502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007701 RMS 0.000001866 Search for a local minimum. Step number 12 out of a maximum of 43 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 4 6 7 8 9 10 11 12 DE= -6.22D-08 DEPred=-5.32D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.00D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00092 0.01580 0.01950 0.02710 0.02927 Eigenvalues --- 0.04610 0.05175 0.08283 0.08743 0.10152 Eigenvalues --- 0.10926 0.11126 0.12089 0.14270 0.15102 Eigenvalues --- 0.27792 0.28595 0.29074 0.31372 0.33365 Eigenvalues --- 0.34109 0.53001 0.76150 0.78622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.84926492D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93502 0.11581 -0.07298 0.02096 0.00118 Iteration 1 RMS(Cart)= 0.00005977 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.77940 -0.00001 0.00000 -0.00001 -0.00001 2.77939 R3 2.51981 0.00000 0.00001 -0.00001 0.00001 2.51982 R4 2.51982 0.00000 0.00000 0.00000 -0.00001 2.51982 R5 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99617 0.00000 0.00000 -0.00001 0.00000 1.99617 A2 2.12013 0.00000 0.00000 0.00001 0.00000 2.12014 A3 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A4 2.16679 0.00000 0.00000 0.00000 0.00000 2.16679 A5 1.99618 0.00000 0.00000 -0.00001 0.00000 1.99617 A6 2.12013 0.00000 0.00000 0.00001 0.00001 2.12014 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A9 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 A10 2.15483 0.00000 0.00000 -0.00001 0.00000 2.15483 A11 2.15125 0.00000 0.00000 0.00000 0.00001 2.15126 A12 1.97708 0.00000 -0.00001 0.00000 -0.00001 1.97708 D1 -2.37699 0.00000 -0.00010 -0.00001 -0.00011 -2.37710 D2 0.75110 0.00000 -0.00010 0.00001 -0.00009 0.75101 D3 0.77810 0.00000 -0.00010 -0.00003 -0.00013 0.77797 D4 -2.37699 0.00000 -0.00010 -0.00001 -0.00011 -2.37710 D5 0.00176 0.00000 0.00002 -0.00004 -0.00002 0.00174 D6 -3.13203 0.00000 0.00001 -0.00002 -0.00001 -3.13204 D7 3.12894 0.00000 0.00001 -0.00002 0.00000 3.12893 D8 -0.00486 0.00000 0.00001 0.00001 0.00001 -0.00484 D9 -0.00491 0.00000 0.00003 0.00005 0.00008 -0.00483 D10 3.12887 0.00000 0.00003 0.00005 0.00007 3.12894 D11 -3.13208 0.00000 0.00002 0.00003 0.00005 -3.13203 D12 0.00170 0.00000 0.00002 0.00002 0.00005 0.00175 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-3.046054D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3334 -DE/DX = 0.0 ! ! R5 R(3,10) 1.0938 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0811 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3724 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4746 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1484 -DE/DX = 0.0 ! ! A4 A(1,3,6) 124.1482 -DE/DX = 0.0 ! ! A5 A(1,3,10) 114.3726 -DE/DX = 0.0 ! ! A6 A(6,3,10) 121.4745 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.258 -DE/DX = 0.0 ! ! A8 A(1,4,7) 123.4626 -DE/DX = 0.0 ! ! A9 A(5,4,7) 113.278 -DE/DX = 0.0 ! ! A10 A(3,6,8) 123.4626 -DE/DX = 0.0 ! ! A11 A(3,6,9) 123.2577 -DE/DX = 0.0 ! ! A12 A(8,6,9) 113.2784 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) -136.1915 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) 43.0347 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) 44.5821 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) -136.1917 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 0.1011 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -179.4521 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 179.2748 -DE/DX = 0.0 ! ! D8 D(3,1,4,7) -0.2784 -DE/DX = 0.0 ! ! D9 D(1,3,6,8) -0.2812 -DE/DX = 0.0 ! ! D10 D(1,3,6,9) 179.2708 -DE/DX = 0.0 ! ! D11 D(10,3,6,8) -179.4548 -DE/DX = 0.0 ! ! D12 D(10,3,6,9) 0.0972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.935138 -0.214331 -0.124976 2 1 0 -5.927487 -0.066000 -0.560374 3 6 0 -4.191231 1.029021 0.127831 4 6 0 -4.473392 -1.433218 0.156327 5 1 0 -5.036990 -2.336602 -0.025086 6 6 0 -2.900141 1.200144 -0.158255 7 1 0 -3.502123 -1.616308 0.594473 8 1 0 -2.280740 0.432392 -0.600698 9 1 0 -2.370601 2.123896 0.023194 10 1 0 -4.789998 1.831788 0.567563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093768 0.000000 3 C 1.470794 2.165013 0.000000 4 C 1.333426 2.120692 2.478517 0.000000 5 H 2.127060 2.497029 3.473631 1.080119 0.000000 6 C 2.478520 3.306001 1.333432 3.083614 4.134299 7 H 2.129948 3.101534 2.773155 1.081137 1.805130 8 H 2.773156 3.680867 2.129952 2.976795 3.949122 9 H 3.473632 4.217539 2.127062 4.134310 5.196923 10 H 2.165013 2.483490 1.093765 3.305997 4.217549 6 7 8 9 10 6 C 0.000000 7 H 2.976807 0.000000 8 H 1.081137 2.667842 0.000000 9 H 1.080118 3.949155 1.805133 0.000000 10 H 2.120695 3.680857 3.101535 2.497028 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719459 0.543226 -0.152278 2 1 0 -1.085368 1.470084 -0.603246 3 6 0 0.719457 0.543227 0.152281 4 6 0 -1.538413 -0.477833 0.102236 5 1 0 -2.595810 -0.458005 -0.117252 6 6 0 1.538414 -0.477838 -0.102236 7 1 0 -1.213226 -1.404426 0.554493 8 1 0 1.213215 -1.404445 -0.554454 9 1 0 2.595822 -0.457982 0.117194 10 1 0 1.085369 1.470082 0.603246 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145677 5.5944571 4.6171598 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 1 1 C 1S 0.50840 -0.32405 -0.28404 0.30965 0.00227 2 1PX 0.05419 0.22631 -0.23244 -0.14596 0.29116 3 1PY -0.08924 0.10313 -0.23131 0.13395 -0.30507 4 1PZ 0.03971 -0.01370 0.01213 -0.12956 0.11791 5 2 H 1S 0.18136 -0.13799 -0.19873 0.27755 -0.26568 6 3 C 1S 0.50839 0.32406 -0.28404 -0.30965 0.00227 7 1PX -0.05420 0.22630 0.23244 -0.14596 -0.29116 8 1PY -0.08924 -0.10313 -0.23131 -0.13395 -0.30507 9 1PZ -0.03971 -0.01370 -0.01213 -0.12956 -0.11791 10 4 C 1S 0.36782 -0.47758 0.37312 -0.22776 -0.04131 11 1PX 0.11686 -0.02857 -0.10603 0.12951 0.34816 12 1PY 0.10338 -0.09706 -0.13105 0.29623 -0.14092 13 1PZ -0.02204 0.02765 0.01883 -0.11765 0.09465 14 5 H 1S 0.12216 -0.21093 0.22886 -0.17464 -0.25330 15 6 C 1S 0.36781 0.47758 0.37312 0.22776 -0.04131 16 1PX -0.11686 -0.02857 0.10603 0.12951 -0.34816 17 1PY 0.10337 0.09706 -0.13105 -0.29622 -0.14092 18 1PZ 0.02204 0.02765 -0.01883 -0.11765 -0.09463 19 7 H 1S 0.14536 -0.17416 0.22755 -0.26517 0.14755 20 8 H 1S 0.14536 0.17416 0.22755 0.26517 0.14755 21 9 H 1S 0.12216 0.21094 0.22886 0.17464 -0.25330 22 10 H 1S 0.18136 0.13800 -0.19873 -0.27755 -0.26568 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S 0.00865 0.05359 0.08177 0.05076 0.02545 2 1PX -0.31054 -0.04404 0.06036 0.40071 -0.08550 3 1PY -0.30629 -0.24133 0.20669 -0.14850 0.32680 4 1PZ 0.00017 0.24781 -0.25007 0.11116 0.38974 5 2 H 1S -0.11288 -0.17838 0.25737 -0.23394 0.14542 6 3 C 1S 0.00865 -0.05360 -0.08176 0.05077 -0.02544 7 1PX 0.31054 -0.04404 0.06034 -0.40070 -0.08556 8 1PY -0.30628 0.24135 -0.20670 -0.14843 -0.32682 9 1PZ -0.00017 0.24780 -0.25009 -0.11121 0.38971 10 4 C 1S -0.01895 0.01252 -0.01538 -0.00804 -0.04584 11 1PX 0.15643 0.44843 0.19216 -0.31085 -0.14291 12 1PY 0.40269 0.07144 -0.38442 0.11575 0.06712 13 1PZ -0.16568 0.15123 0.08611 -0.12739 0.42740 14 5 H 1S -0.09522 -0.32548 -0.17137 0.27260 0.01837 15 6 C 1S -0.01895 -0.01252 0.01538 -0.00805 0.04585 16 1PX -0.15642 0.44844 0.19218 0.31087 -0.14284 17 1PY 0.40269 -0.07144 0.38444 0.11574 -0.06708 18 1PZ 0.16568 0.15121 0.08609 0.12730 0.42741 19 7 H 1S -0.27099 0.09249 0.31053 -0.21708 0.04652 20 8 H 1S -0.27100 -0.09248 -0.31054 -0.21705 -0.04655 21 9 H 1S -0.09522 0.32548 0.17138 0.27259 -0.01833 22 10 H 1S -0.11287 0.17838 -0.25738 -0.23389 -0.14546 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S 0.00548 -0.00901 -0.00688 0.27191 -0.03603 2 1PX 0.07226 0.08609 -0.09146 0.57613 -0.04525 3 1PY -0.11067 -0.16874 0.21620 -0.02104 -0.35060 4 1PZ -0.41745 -0.41343 0.49317 0.12138 0.20128 5 2 H 1S 0.06056 -0.04697 -0.06010 0.05917 0.39831 6 3 C 1S 0.00548 0.00902 -0.00689 -0.27191 -0.03600 7 1PX -0.07226 0.08609 0.09146 0.57613 0.04524 8 1PY -0.11068 0.16874 0.21620 0.02103 -0.35059 9 1PZ 0.41746 -0.41344 -0.49316 0.12138 -0.20128 10 4 C 1S -0.02270 0.02399 0.03303 -0.00371 -0.08190 11 1PX 0.07056 -0.07671 0.10637 0.13601 -0.01763 12 1PY -0.23481 0.23124 -0.13213 -0.00093 -0.29745 13 1PZ -0.49371 0.48052 -0.40995 0.03069 0.09043 14 5 H 1S 0.01038 -0.00734 -0.01033 0.21662 0.08777 15 6 C 1S -0.02270 -0.02399 0.03303 0.00371 -0.08192 16 1PX -0.07054 -0.07669 -0.10635 0.13602 0.01765 17 1PY -0.23479 -0.23123 -0.13211 0.00094 -0.29746 18 1PZ 0.49373 0.48054 0.40994 0.03067 -0.09042 19 7 H 1S 0.00857 0.00157 0.00259 -0.09532 -0.25142 20 8 H 1S 0.00857 -0.00157 0.00259 0.09531 -0.25141 21 9 H 1S 0.01039 0.00733 -0.01034 -0.21662 0.08777 22 10 H 1S 0.06055 0.04697 -0.06011 -0.05916 0.39828 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.24517 -0.39080 -0.26643 -0.04275 -0.23188 2 1PX 0.04803 0.15174 0.17601 -0.22246 0.20496 3 1PY 0.29873 0.22519 0.14661 0.12026 0.03926 4 1PZ -0.07868 -0.03272 -0.04456 -0.08823 0.00858 5 2 H 1S -0.43702 0.15049 0.10876 -0.14947 0.18339 6 3 C 1S -0.24516 0.39091 -0.26631 0.04285 -0.23185 7 1PX 0.04804 0.15181 -0.17596 -0.22237 -0.20504 8 1PY -0.29875 -0.22523 0.14653 -0.12027 0.03921 9 1PZ -0.07869 -0.03273 0.04455 -0.08822 -0.00861 10 4 C 1S -0.07949 0.19040 0.09232 -0.17755 0.40734 11 1PX -0.07981 0.22664 0.44256 0.37064 -0.11915 12 1PY 0.18250 0.36089 0.12679 -0.07868 0.09183 13 1PZ -0.10780 -0.11596 0.04469 0.10395 -0.05646 14 5 H 1S -0.04513 0.02363 0.34986 0.45978 -0.39266 15 6 C 1S 0.07948 -0.19045 0.09226 0.17741 0.40742 16 1PX -0.07980 0.22679 -0.44248 0.37059 0.11930 17 1PY -0.18253 -0.36092 0.12665 0.07863 0.09184 18 1PZ -0.10780 -0.11594 -0.04472 0.10389 0.05648 19 7 H 1S 0.30248 0.13356 -0.13410 -0.08337 -0.15137 20 8 H 1S -0.30249 -0.13350 -0.13416 0.08340 -0.15137 21 9 H 1S 0.04512 -0.02374 0.34985 -0.45963 -0.39285 22 10 H 1S 0.43704 -0.15055 0.10872 0.14938 0.18344 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17919 0.01337 2 1PX 0.11238 0.02093 3 1PY -0.15711 0.28338 4 1PZ 0.10937 -0.08055 5 2 H 1S 0.27961 -0.20741 6 3 C 1S -0.17919 -0.01339 7 1PX -0.11240 0.02090 8 1PY -0.15712 -0.28338 9 1PZ -0.10938 -0.08055 10 4 C 1S -0.20145 0.37801 11 1PX -0.07841 0.06679 12 1PY 0.30194 -0.14905 13 1PZ -0.14616 0.06872 14 5 H 1S 0.02446 -0.16869 15 6 C 1S -0.20142 -0.37799 16 1PX 0.07844 0.06679 17 1PY 0.30194 0.14907 18 1PZ 0.14616 0.06872 19 7 H 1S 0.42494 -0.40845 20 8 H 1S 0.42493 0.40845 21 9 H 1S 0.02441 0.16868 22 10 H 1S 0.27963 0.20743 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01169 0.97876 3 1PY 0.05837 -0.02666 1.03798 4 1PZ -0.02512 0.00894 -0.03115 0.99012 5 2 H 1S 0.56275 -0.27286 0.68032 -0.32759 0.85877 6 3 C 1S 0.26147 0.46084 -0.02298 0.10660 -0.02064 7 1PX -0.46084 -0.63709 0.02241 -0.18306 0.02969 8 1PY -0.02298 -0.02241 0.09257 -0.01956 0.01341 9 1PZ -0.10659 -0.18305 0.01956 0.18109 -0.01623 10 4 C 1S 0.32541 -0.30039 -0.39592 0.09595 -0.00798 11 1PX 0.32350 -0.11399 -0.40496 -0.05719 -0.00465 12 1PY 0.38962 -0.39578 -0.19112 0.39961 -0.02166 13 1PZ -0.09262 -0.05572 0.40221 0.79960 0.01318 14 5 H 1S -0.01424 -0.00119 0.00991 -0.00283 -0.02233 15 6 C 1S -0.00453 -0.01081 0.00785 -0.00458 0.03270 16 1PX 0.01840 0.02878 0.00177 0.02116 -0.04104 17 1PY 0.00050 -0.00663 -0.01071 -0.01217 0.00360 18 1PZ 0.01514 -0.00265 0.03009 -0.01011 0.07034 19 7 H 1S 0.00429 0.01144 0.01451 -0.00338 0.08890 20 8 H 1S -0.01915 -0.02848 0.00013 -0.00393 0.00638 21 9 H 1S 0.05261 0.07809 -0.00600 0.01770 -0.01135 22 10 H 1S -0.02064 -0.02969 0.01341 0.01622 -0.00239 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.01169 0.97876 8 1PY 0.05837 0.02666 1.03798 9 1PZ 0.02512 0.00894 0.03115 0.99012 10 4 C 1S -0.00453 0.01081 0.00785 0.00458 1.11920 11 1PX -0.01840 0.02878 -0.00177 0.02116 -0.03934 12 1PY 0.00050 0.00663 -0.01071 0.01217 -0.05133 13 1PZ -0.01514 -0.00265 -0.03009 -0.01011 0.00990 14 5 H 1S 0.05261 -0.07809 -0.00600 -0.01770 0.55679 15 6 C 1S 0.32541 0.30039 -0.39592 -0.09595 -0.01060 16 1PX -0.32350 -0.11399 0.40495 -0.05716 0.01277 17 1PY 0.38962 0.39578 -0.19113 -0.39959 0.01819 18 1PZ 0.09262 -0.05571 -0.40222 0.79962 -0.03164 19 7 H 1S -0.01915 0.02848 0.00013 0.00393 0.55356 20 8 H 1S 0.00428 -0.01144 0.01451 0.00338 0.00229 21 9 H 1S -0.01424 0.00119 0.00992 0.00282 0.00386 22 10 H 1S 0.56275 0.27286 0.68032 0.32758 0.03270 11 12 13 14 15 11 1PX 1.09644 12 1PY -0.04586 1.06593 13 1PZ 0.02897 -0.02952 1.04956 14 5 H 1S -0.79036 0.04339 -0.17569 0.85116 15 6 C 1S -0.01277 0.01819 0.03163 0.00386 1.11920 16 1PX 0.00768 0.00471 0.00009 -0.00206 0.03933 17 1PY -0.00471 0.04769 0.09508 -0.00700 -0.05134 18 1PZ 0.00010 -0.09508 -0.13932 0.01000 -0.00989 19 7 H 1S 0.27011 -0.68629 0.34070 -0.00047 0.00229 20 8 H 1S 0.00958 -0.00111 -0.00728 -0.00279 0.55356 21 9 H 1S 0.00206 -0.00700 -0.01000 0.00861 0.55679 22 10 H 1S 0.04104 0.00360 -0.07034 -0.01135 -0.00798 16 17 18 19 20 16 1PX 1.09644 17 1PY 0.04586 1.06593 18 1PZ 0.02896 0.02952 1.04956 19 7 H 1S -0.00958 -0.00111 0.00728 0.84622 20 8 H 1S -0.27012 -0.68629 -0.34068 0.01502 0.84622 21 9 H 1S 0.79037 0.04341 0.17566 -0.00279 -0.00047 22 10 H 1S 0.00465 -0.02166 -0.01317 0.00638 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.02232 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99012 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.00000 0.97876 8 1PY 0.00000 0.00000 1.03798 9 1PZ 0.00000 0.00000 0.00000 0.99012 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.09644 12 1PY 0.00000 1.06593 13 1PZ 0.00000 0.00000 1.04956 14 5 H 1S 0.00000 0.00000 0.00000 0.85116 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.09644 17 1PY 0.00000 1.06593 18 1PZ 0.00000 0.00000 1.04956 19 7 H 1S 0.00000 0.00000 0.00000 0.84622 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 H 1S 0.85877 6 3 C 1S 1.10586 7 1PX 0.97876 8 1PY 1.03798 9 1PZ 0.99012 10 4 C 1S 1.11920 11 1PX 1.09644 12 1PY 1.06593 13 1PZ 1.04956 14 5 H 1S 0.85116 15 6 C 1S 1.11920 16 1PX 1.09644 17 1PY 1.06593 18 1PZ 1.04956 19 7 H 1S 0.84622 20 8 H 1S 0.84622 21 9 H 1S 0.85116 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112716 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331130 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.846220 0.000000 0.000000 0.000000 8 H 0.000000 0.846221 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.858773 Mulliken charges: 1 1 C -0.112716 2 H 0.141228 3 C -0.112716 4 C -0.331130 5 H 0.148838 6 C -0.331128 7 H 0.153780 8 H 0.153779 9 H 0.148838 10 H 0.141227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028512 3 C 0.028511 4 C -0.028512 6 C -0.028511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061040590578D+01 E-N=-1.143412772842D+02 KE=-1.311229728234D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013614 2 O -0.942010 -0.919938 3 O -0.802816 -0.789238 4 O -0.683121 -0.673578 5 O -0.614225 -0.577710 6 O -0.544815 -0.475383 7 O -0.536714 -0.498301 8 O -0.471850 -0.460862 9 O -0.434986 -0.423349 10 O -0.413325 -0.383746 11 O -0.359002 -0.340430 12 V 0.019439 -0.241450 13 V 0.063593 -0.213472 14 V 0.159978 -0.164502 15 V 0.195746 -0.190144 16 V 0.210839 -0.215672 17 V 0.214464 -0.145239 18 V 0.217529 -0.160813 19 V 0.232869 -0.178397 20 V 0.233339 -0.205546 21 V 0.235898 -0.192305 22 V 0.242625 -0.195011 Total kinetic energy from orbitals=-1.311229728234D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C4H6|JD2615|20-Mar-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-4.9351384033,-0.2143314418,- 0.1249758932|H,-5.927486896,-0.0659997197,-0.5603738059|C,-4.191230879 3,1.0290211357,0.1278307633|C,-4.4733923835,-1.4332175513,0.156327477| H,-5.03698951,-2.3366019771,-0.025086308|C,-2.9001406633,1.2001439079, -0.1582549551|H,-3.5021228481,-1.6163075214,0.5944730114|H,-2.28073970 01,0.4323917581,-0.6006976082|H,-2.3706009513,2.1238963638,0.023193902 2|H,-4.7899978152,1.8317884259,0.5675634165||Version=EM64W-G09RevD.01| State=1-A|HF=0.0464522|RMSD=2.128e-009|RMSF=2.502e-006|Dipole=-0.04820 44,0.0288144,0.0001251|PG=C01 [X(C4H6)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 17:42:35 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\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.9351384033,-0.2143314418,-0.1249758932 H,0,-5.927486896,-0.0659997197,-0.5603738059 C,0,-4.1912308793,1.0290211357,0.1278307633 C,0,-4.4733923835,-1.4332175513,0.156327477 H,0,-5.03698951,-2.3366019771,-0.025086308 C,0,-2.9001406633,1.2001439079,-0.1582549551 H,0,-3.5021228481,-1.6163075214,0.5944730114 H,0,-2.2807397001,0.4323917581,-0.6006976082 H,0,-2.3706009513,2.1238963638,0.0231939022 H,0,-4.7899978152,1.8317884259,0.5675634165 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(3,10) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3724 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4746 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.1484 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 124.1482 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 114.3726 calculate D2E/DX2 analytically ! ! A6 A(6,3,10) 121.4745 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.258 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 123.4626 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 113.278 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 123.4626 calculate D2E/DX2 analytically ! ! A11 A(3,6,9) 123.2577 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 113.2784 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) -136.1915 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) 43.0347 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) 44.5821 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) -136.1917 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 0.1011 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -179.4521 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 179.2748 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,7) -0.2784 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,8) -0.2812 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,9) 179.2708 calculate D2E/DX2 analytically ! ! D11 D(10,3,6,8) -179.4548 calculate D2E/DX2 analytically ! ! D12 D(10,3,6,9) 0.0972 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 -4.935138 -0.214331 -0.124976 2 1 0 -5.927487 -0.066000 -0.560374 3 6 0 -4.191231 1.029021 0.127831 4 6 0 -4.473392 -1.433218 0.156327 5 1 0 -5.036990 -2.336602 -0.025086 6 6 0 -2.900141 1.200144 -0.158255 7 1 0 -3.502123 -1.616308 0.594473 8 1 0 -2.280740 0.432392 -0.600698 9 1 0 -2.370601 2.123896 0.023194 10 1 0 -4.789998 1.831788 0.567563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093768 0.000000 3 C 1.470794 2.165013 0.000000 4 C 1.333426 2.120692 2.478517 0.000000 5 H 2.127060 2.497029 3.473631 1.080119 0.000000 6 C 2.478520 3.306001 1.333432 3.083614 4.134299 7 H 2.129948 3.101534 2.773155 1.081137 1.805130 8 H 2.773156 3.680867 2.129952 2.976795 3.949122 9 H 3.473632 4.217539 2.127062 4.134310 5.196923 10 H 2.165013 2.483490 1.093765 3.305997 4.217549 6 7 8 9 10 6 C 0.000000 7 H 2.976807 0.000000 8 H 1.081137 2.667842 0.000000 9 H 1.080118 3.949155 1.805133 0.000000 10 H 2.120695 3.680857 3.101535 2.497028 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719459 0.543226 -0.152278 2 1 0 -1.085368 1.470084 -0.603246 3 6 0 0.719457 0.543227 0.152281 4 6 0 -1.538413 -0.477833 0.102236 5 1 0 -2.595810 -0.458005 -0.117252 6 6 0 1.538414 -0.477838 -0.102236 7 1 0 -1.213226 -1.404426 0.554493 8 1 0 1.213215 -1.404445 -0.554454 9 1 0 2.595822 -0.457982 0.117194 10 1 0 1.085369 1.470082 0.603246 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145677 5.5944571 4.6171598 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359579807673 1.026547553459 -0.287763495917 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 -2.051048673453 2.778056778129 -1.139969640060 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 C3 Shell 3 SP 6 bf 6 - 9 1.359577185571 1.026549909750 0.287769818260 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 C4 Shell 4 SP 6 bf 10 - 13 -2.907179606384 -0.902973403052 0.193197946157 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 14 - 14 -4.905369943490 -0.865504058597 -0.221574323310 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 C6 Shell 6 SP 6 bf 15 - 18 2.907181520035 -0.902982057811 -0.193198440952 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 H7 Shell 7 S 6 bf 19 - 19 -2.292664048976 -2.653980538554 1.047839516644 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 H8 Shell 8 S 6 bf 20 - 20 2.292644715612 -2.654016205295 -1.047766172610 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 H9 Shell 9 S 6 bf 21 - 21 4.905392065404 -0.865460889007 0.221465278569 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 H10 Shell 10 S 6 bf 22 - 22 2.051050135605 2.778052899246 1.139970375483 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6104059058 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 1\Diene\Diene_opt_1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522444535E-01 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 1 1 C 1S 0.50840 -0.32405 -0.28404 0.30965 0.00227 2 1PX 0.05419 0.22631 -0.23244 -0.14596 0.29116 3 1PY -0.08924 0.10313 -0.23131 0.13395 -0.30507 4 1PZ 0.03971 -0.01370 0.01213 -0.12956 0.11791 5 2 H 1S 0.18136 -0.13799 -0.19873 0.27755 -0.26568 6 3 C 1S 0.50839 0.32406 -0.28404 -0.30965 0.00227 7 1PX -0.05420 0.22630 0.23244 -0.14596 -0.29116 8 1PY -0.08924 -0.10313 -0.23131 -0.13395 -0.30507 9 1PZ -0.03971 -0.01370 -0.01213 -0.12956 -0.11791 10 4 C 1S 0.36782 -0.47758 0.37312 -0.22776 -0.04131 11 1PX 0.11686 -0.02857 -0.10603 0.12951 0.34816 12 1PY 0.10338 -0.09706 -0.13105 0.29623 -0.14092 13 1PZ -0.02204 0.02765 0.01883 -0.11765 0.09465 14 5 H 1S 0.12216 -0.21093 0.22886 -0.17464 -0.25330 15 6 C 1S 0.36781 0.47758 0.37312 0.22776 -0.04131 16 1PX -0.11686 -0.02857 0.10603 0.12951 -0.34816 17 1PY 0.10337 0.09706 -0.13105 -0.29622 -0.14092 18 1PZ 0.02204 0.02765 -0.01883 -0.11765 -0.09463 19 7 H 1S 0.14536 -0.17416 0.22755 -0.26517 0.14755 20 8 H 1S 0.14536 0.17416 0.22755 0.26517 0.14755 21 9 H 1S 0.12216 0.21094 0.22886 0.17464 -0.25330 22 10 H 1S 0.18136 0.13800 -0.19873 -0.27755 -0.26568 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S 0.00865 0.05359 0.08177 0.05076 0.02545 2 1PX -0.31054 -0.04404 0.06036 0.40071 -0.08550 3 1PY -0.30629 -0.24133 0.20669 -0.14850 0.32680 4 1PZ 0.00017 0.24781 -0.25007 0.11116 0.38974 5 2 H 1S -0.11288 -0.17838 0.25737 -0.23394 0.14542 6 3 C 1S 0.00865 -0.05360 -0.08176 0.05077 -0.02544 7 1PX 0.31054 -0.04404 0.06034 -0.40070 -0.08556 8 1PY -0.30628 0.24135 -0.20670 -0.14843 -0.32682 9 1PZ -0.00017 0.24780 -0.25009 -0.11121 0.38971 10 4 C 1S -0.01895 0.01252 -0.01538 -0.00804 -0.04584 11 1PX 0.15643 0.44843 0.19216 -0.31085 -0.14291 12 1PY 0.40269 0.07144 -0.38442 0.11575 0.06712 13 1PZ -0.16568 0.15123 0.08611 -0.12739 0.42740 14 5 H 1S -0.09522 -0.32548 -0.17137 0.27260 0.01837 15 6 C 1S -0.01895 -0.01252 0.01538 -0.00805 0.04585 16 1PX -0.15642 0.44844 0.19218 0.31087 -0.14284 17 1PY 0.40269 -0.07144 0.38444 0.11574 -0.06708 18 1PZ 0.16568 0.15121 0.08609 0.12730 0.42741 19 7 H 1S -0.27099 0.09249 0.31053 -0.21708 0.04652 20 8 H 1S -0.27100 -0.09248 -0.31054 -0.21705 -0.04655 21 9 H 1S -0.09522 0.32548 0.17138 0.27259 -0.01833 22 10 H 1S -0.11287 0.17838 -0.25738 -0.23389 -0.14546 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S 0.00548 -0.00901 -0.00688 0.27191 -0.03603 2 1PX 0.07226 0.08609 -0.09146 0.57613 -0.04525 3 1PY -0.11067 -0.16874 0.21620 -0.02104 -0.35060 4 1PZ -0.41745 -0.41343 0.49317 0.12138 0.20128 5 2 H 1S 0.06056 -0.04697 -0.06010 0.05917 0.39831 6 3 C 1S 0.00548 0.00902 -0.00689 -0.27191 -0.03600 7 1PX -0.07226 0.08609 0.09146 0.57613 0.04524 8 1PY -0.11068 0.16874 0.21620 0.02103 -0.35059 9 1PZ 0.41746 -0.41344 -0.49316 0.12138 -0.20128 10 4 C 1S -0.02270 0.02399 0.03303 -0.00371 -0.08190 11 1PX 0.07056 -0.07671 0.10637 0.13601 -0.01763 12 1PY -0.23481 0.23124 -0.13213 -0.00093 -0.29745 13 1PZ -0.49371 0.48052 -0.40995 0.03069 0.09043 14 5 H 1S 0.01038 -0.00734 -0.01033 0.21662 0.08777 15 6 C 1S -0.02270 -0.02399 0.03303 0.00371 -0.08192 16 1PX -0.07054 -0.07669 -0.10635 0.13602 0.01765 17 1PY -0.23479 -0.23123 -0.13211 0.00094 -0.29746 18 1PZ 0.49373 0.48054 0.40994 0.03067 -0.09042 19 7 H 1S 0.00857 0.00157 0.00259 -0.09532 -0.25142 20 8 H 1S 0.00857 -0.00157 0.00259 0.09531 -0.25141 21 9 H 1S 0.01039 0.00733 -0.01034 -0.21662 0.08777 22 10 H 1S 0.06055 0.04697 -0.06011 -0.05916 0.39828 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.24517 -0.39080 -0.26643 -0.04275 -0.23188 2 1PX 0.04803 0.15174 0.17601 -0.22246 0.20496 3 1PY 0.29873 0.22519 0.14661 0.12026 0.03926 4 1PZ -0.07868 -0.03272 -0.04456 -0.08823 0.00858 5 2 H 1S -0.43702 0.15049 0.10876 -0.14947 0.18339 6 3 C 1S -0.24516 0.39091 -0.26631 0.04285 -0.23185 7 1PX 0.04804 0.15181 -0.17596 -0.22237 -0.20504 8 1PY -0.29875 -0.22523 0.14653 -0.12027 0.03921 9 1PZ -0.07869 -0.03273 0.04455 -0.08822 -0.00861 10 4 C 1S -0.07949 0.19040 0.09232 -0.17755 0.40734 11 1PX -0.07981 0.22664 0.44256 0.37064 -0.11915 12 1PY 0.18250 0.36089 0.12679 -0.07868 0.09183 13 1PZ -0.10780 -0.11596 0.04469 0.10395 -0.05646 14 5 H 1S -0.04513 0.02363 0.34986 0.45978 -0.39265 15 6 C 1S 0.07948 -0.19045 0.09226 0.17741 0.40742 16 1PX -0.07980 0.22679 -0.44248 0.37059 0.11930 17 1PY -0.18253 -0.36092 0.12665 0.07863 0.09184 18 1PZ -0.10780 -0.11594 -0.04472 0.10389 0.05648 19 7 H 1S 0.30248 0.13356 -0.13410 -0.08337 -0.15137 20 8 H 1S -0.30249 -0.13350 -0.13416 0.08340 -0.15137 21 9 H 1S 0.04512 -0.02374 0.34985 -0.45963 -0.39285 22 10 H 1S 0.43704 -0.15055 0.10872 0.14938 0.18344 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17919 0.01337 2 1PX 0.11238 0.02093 3 1PY -0.15711 0.28338 4 1PZ 0.10937 -0.08055 5 2 H 1S 0.27961 -0.20741 6 3 C 1S -0.17919 -0.01339 7 1PX -0.11240 0.02090 8 1PY -0.15712 -0.28338 9 1PZ -0.10938 -0.08055 10 4 C 1S -0.20145 0.37801 11 1PX -0.07841 0.06679 12 1PY 0.30194 -0.14905 13 1PZ -0.14616 0.06872 14 5 H 1S 0.02446 -0.16869 15 6 C 1S -0.20142 -0.37799 16 1PX 0.07844 0.06679 17 1PY 0.30194 0.14907 18 1PZ 0.14616 0.06872 19 7 H 1S 0.42494 -0.40845 20 8 H 1S 0.42493 0.40845 21 9 H 1S 0.02441 0.16868 22 10 H 1S 0.27963 0.20743 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01169 0.97876 3 1PY 0.05837 -0.02666 1.03798 4 1PZ -0.02512 0.00894 -0.03115 0.99012 5 2 H 1S 0.56275 -0.27286 0.68032 -0.32759 0.85877 6 3 C 1S 0.26147 0.46084 -0.02298 0.10660 -0.02064 7 1PX -0.46084 -0.63709 0.02241 -0.18306 0.02969 8 1PY -0.02298 -0.02241 0.09257 -0.01956 0.01341 9 1PZ -0.10659 -0.18305 0.01956 0.18109 -0.01623 10 4 C 1S 0.32541 -0.30039 -0.39592 0.09595 -0.00798 11 1PX 0.32350 -0.11399 -0.40496 -0.05719 -0.00465 12 1PY 0.38962 -0.39578 -0.19112 0.39961 -0.02166 13 1PZ -0.09262 -0.05572 0.40221 0.79960 0.01318 14 5 H 1S -0.01424 -0.00119 0.00991 -0.00283 -0.02233 15 6 C 1S -0.00453 -0.01081 0.00785 -0.00458 0.03270 16 1PX 0.01840 0.02878 0.00177 0.02116 -0.04104 17 1PY 0.00050 -0.00663 -0.01071 -0.01217 0.00360 18 1PZ 0.01514 -0.00265 0.03009 -0.01011 0.07034 19 7 H 1S 0.00429 0.01144 0.01451 -0.00338 0.08890 20 8 H 1S -0.01915 -0.02848 0.00013 -0.00393 0.00638 21 9 H 1S 0.05261 0.07809 -0.00600 0.01770 -0.01135 22 10 H 1S -0.02064 -0.02969 0.01341 0.01622 -0.00239 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.01169 0.97876 8 1PY 0.05837 0.02666 1.03798 9 1PZ 0.02512 0.00894 0.03115 0.99012 10 4 C 1S -0.00453 0.01081 0.00785 0.00458 1.11920 11 1PX -0.01840 0.02878 -0.00177 0.02116 -0.03934 12 1PY 0.00050 0.00663 -0.01071 0.01217 -0.05133 13 1PZ -0.01514 -0.00265 -0.03009 -0.01011 0.00990 14 5 H 1S 0.05261 -0.07809 -0.00600 -0.01770 0.55679 15 6 C 1S 0.32541 0.30039 -0.39592 -0.09595 -0.01060 16 1PX -0.32350 -0.11399 0.40495 -0.05716 0.01277 17 1PY 0.38962 0.39578 -0.19113 -0.39959 0.01819 18 1PZ 0.09262 -0.05571 -0.40222 0.79962 -0.03164 19 7 H 1S -0.01915 0.02848 0.00013 0.00393 0.55356 20 8 H 1S 0.00428 -0.01144 0.01451 0.00338 0.00229 21 9 H 1S -0.01424 0.00119 0.00992 0.00282 0.00386 22 10 H 1S 0.56275 0.27286 0.68032 0.32758 0.03270 11 12 13 14 15 11 1PX 1.09644 12 1PY -0.04586 1.06593 13 1PZ 0.02897 -0.02952 1.04956 14 5 H 1S -0.79036 0.04339 -0.17569 0.85116 15 6 C 1S -0.01277 0.01819 0.03163 0.00386 1.11920 16 1PX 0.00768 0.00471 0.00009 -0.00206 0.03933 17 1PY -0.00471 0.04769 0.09508 -0.00700 -0.05134 18 1PZ 0.00010 -0.09508 -0.13932 0.01000 -0.00989 19 7 H 1S 0.27011 -0.68629 0.34070 -0.00047 0.00229 20 8 H 1S 0.00958 -0.00111 -0.00728 -0.00279 0.55356 21 9 H 1S 0.00206 -0.00700 -0.01000 0.00861 0.55679 22 10 H 1S 0.04104 0.00360 -0.07034 -0.01135 -0.00798 16 17 18 19 20 16 1PX 1.09644 17 1PY 0.04586 1.06593 18 1PZ 0.02896 0.02952 1.04956 19 7 H 1S -0.00958 -0.00111 0.00728 0.84622 20 8 H 1S -0.27012 -0.68629 -0.34068 0.01502 0.84622 21 9 H 1S 0.79037 0.04341 0.17566 -0.00279 -0.00047 22 10 H 1S 0.00465 -0.02166 -0.01317 0.00638 0.08890 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.02232 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99012 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.00000 0.97876 8 1PY 0.00000 0.00000 1.03798 9 1PZ 0.00000 0.00000 0.00000 0.99012 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.09644 12 1PY 0.00000 1.06593 13 1PZ 0.00000 0.00000 1.04956 14 5 H 1S 0.00000 0.00000 0.00000 0.85116 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.09644 17 1PY 0.00000 1.06593 18 1PZ 0.00000 0.00000 1.04956 19 7 H 1S 0.00000 0.00000 0.00000 0.84622 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 H 1S 0.85877 6 3 C 1S 1.10586 7 1PX 0.97876 8 1PY 1.03798 9 1PZ 0.99012 10 4 C 1S 1.11920 11 1PX 1.09644 12 1PY 1.06593 13 1PZ 1.04956 14 5 H 1S 0.85116 15 6 C 1S 1.11920 16 1PX 1.09644 17 1PY 1.06593 18 1PZ 1.04956 19 7 H 1S 0.84622 20 8 H 1S 0.84622 21 9 H 1S 0.85116 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112716 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331130 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.846220 0.000000 0.000000 0.000000 8 H 0.000000 0.846221 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.858773 Mulliken charges: 1 1 C -0.112716 2 H 0.141228 3 C -0.112716 4 C -0.331130 5 H 0.148838 6 C -0.331128 7 H 0.153780 8 H 0.153779 9 H 0.148838 10 H 0.141227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028512 3 C 0.028511 4 C -0.028512 6 C -0.028511 APT charges: 1 1 C -0.085372 2 H 0.149128 3 C -0.085373 4 C -0.427448 5 H 0.195532 6 C -0.427446 7 H 0.168152 8 H 0.168152 9 H 0.195531 10 H 0.149128 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063756 3 C 0.063754 4 C -0.063765 6 C -0.063763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061040590578D+01 E-N=-1.143412772834D+02 KE=-1.311229728248D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013614 2 O -0.942010 -0.919938 3 O -0.802816 -0.789238 4 O -0.683121 -0.673578 5 O -0.614225 -0.577710 6 O -0.544815 -0.475383 7 O -0.536714 -0.498301 8 O -0.471850 -0.460862 9 O -0.434986 -0.423349 10 O -0.413325 -0.383746 11 O -0.359002 -0.340430 12 V 0.019439 -0.241450 13 V 0.063593 -0.213472 14 V 0.159978 -0.164502 15 V 0.195746 -0.190144 16 V 0.210839 -0.215672 17 V 0.214464 -0.145239 18 V 0.217529 -0.160813 19 V 0.232869 -0.178397 20 V 0.233339 -0.205546 21 V 0.235898 -0.192305 22 V 0.242625 -0.195011 Total kinetic energy from orbitals=-1.311229728248D+01 Exact polarizability: 50.205 0.000 36.604 -3.205 0.000 11.227 Approx polarizability: 30.369 0.000 29.169 -1.595 0.000 7.188 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7569 -0.3364 -0.1379 0.6409 1.7436 3.0137 Low frequencies --- 77.9366 281.9658 431.3481 Diagonal vibrational polarizability: 1.8277651 2.9958724 5.6199249 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 -- 77.9365 281.9658 431.3481 Red. masses -- 1.6802 2.2351 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7313 7.4255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 2 1 -0.15 0.17 0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 3 6 0.02 0.06 -0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 4 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 0.04 0.02 0.04 5 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 6 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 7 1 0.17 -0.18 -0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 8 1 -0.17 -0.18 0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 9 1 -0.04 -0.05 -0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 10 1 0.15 0.17 -0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 4 5 6 A A A Frequencies -- 601.6978 675.2102 915.3940 Red. masses -- 1.7109 1.3262 1.5078 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8406 0.5700 5.0022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 2 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 3 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 4 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 5 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 6 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 7 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 8 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 9 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 10 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 7 8 9 A A A Frequencies -- 935.3378 972.9699 1038.6907 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9868 4.7883 38.7338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.07 0.05 -0.05 -0.11 -0.07 0.08 0.00 2 1 -0.20 0.19 0.54 -0.05 0.26 0.60 -0.19 -0.08 -0.20 3 6 0.01 0.02 -0.07 -0.05 -0.05 0.11 -0.07 -0.08 0.00 4 6 0.01 0.00 0.03 0.01 0.02 0.02 0.10 -0.03 0.04 5 1 0.06 0.03 -0.23 0.03 -0.02 -0.08 0.12 0.42 -0.20 6 6 0.01 0.00 0.03 -0.01 0.02 -0.02 0.10 0.03 0.04 7 1 -0.15 0.05 0.22 0.00 0.10 0.20 -0.34 -0.20 -0.09 8 1 -0.15 -0.05 0.22 0.00 0.10 -0.20 -0.34 0.20 -0.09 9 1 0.06 -0.03 -0.23 -0.03 -0.02 0.08 0.12 -0.42 -0.20 10 1 -0.20 -0.19 0.54 0.05 0.26 -0.60 -0.19 0.08 -0.20 10 11 12 A A A Frequencies -- 1045.1665 1046.8632 1136.8580 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0957 134.8247 0.0673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 2 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 3 6 0.00 -0.01 0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 4 6 -0.02 0.04 0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 5 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 6 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 7 1 0.09 -0.19 -0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 8 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 9 1 -0.09 -0.18 0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 10 1 -0.02 0.00 0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 13 14 15 A A A Frequencies -- 1259.3585 1285.9564 1328.6417 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3135 0.2120 10.9212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 2 1 0.60 0.28 0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 3 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 0.03 -0.03 0.00 4 6 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 5 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 6 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 7 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 8 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 9 1 0.00 0.05 0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 10 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 16 17 18 A A A Frequencies -- 1350.5136 1778.4166 1789.4472 Red. masses -- 1.2725 8.4042 9.0933 Frc consts -- 1.3674 15.6607 17.1557 IR Inten -- 24.4798 2.3350 0.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.38 0.28 -0.05 2 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 3 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 4 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 5 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 6 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 7 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 8 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 9 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 10 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 19 20 21 A A A Frequencies -- 2721.5662 2723.6036 2746.5574 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3640 0.0503 73.6367 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 2 1 -0.13 0.33 -0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 3 6 0.01 0.02 0.01 0.00 0.02 0.01 0.02 0.04 0.02 4 6 -0.04 0.03 -0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 5 1 0.39 0.02 0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 6 6 -0.04 -0.03 -0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 7 1 0.11 -0.38 0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 8 1 0.11 0.38 0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 9 1 0.39 -0.02 0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 10 1 -0.13 -0.33 -0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 22 23 24 A A A Frequencies -- 2752.6235 2784.5621 2790.5974 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3529 140.9262 74.7388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 0.02 -0.01 3 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 0.01 0.03 0.04 -0.01 -0.03 -0.04 0.01 5 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 0.49 -0.01 0.10 6 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 7 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 -0.15 0.43 -0.21 8 1 0.05 0.20 0.09 0.15 0.42 0.21 0.15 0.43 0.21 9 1 0.24 -0.01 0.05 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 10 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 0.02 0.01 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88461 322.59452 390.87692 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03254 0.26849 0.22159 Rotational constants (GHZ): 21.51457 5.59446 4.61716 Zero-point vibrational energy 206184.1 (Joules/Mol) 49.27917 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.13 405.69 620.61 865.71 971.48 (Kelvin) 1317.05 1345.74 1399.88 1494.44 1503.76 1506.20 1635.68 1811.93 1850.20 1911.62 1943.09 2558.74 2574.61 3915.72 3918.65 3951.68 3960.41 4006.36 4015.04 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.863 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249718D-23 -23.602550 -54.346881 Total V=0 0.330591D+13 12.519291 28.826732 Vib (Bot) 0.434312D-35 -35.362198 -81.424471 Vib (Bot) 1 0.264329D+01 0.422144 0.972023 Vib (Bot) 2 0.681153D+00 -0.166755 -0.383968 Vib (Bot) 3 0.403515D+00 -0.394140 -0.907542 Vib (Bot) 4 0.247731D+00 -0.606020 -1.395413 Vib (V=0) 0.574967D+01 0.759643 1.749142 Vib (V=0) 1 0.319016D+01 0.503812 1.160071 Vib (V=0) 2 0.134497D+01 0.128712 0.296370 Vib (V=0) 3 0.114251D+01 0.057862 0.133231 Vib (V=0) 4 0.105801D+01 0.024488 0.056386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368160D+05 4.566036 10.513687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001472 0.000008284 0.000003623 2 1 0.000000477 0.000001028 -0.000000546 3 6 0.000001784 -0.000004921 -0.000004641 4 6 0.000002607 -0.000003411 -0.000000909 5 1 -0.000000095 -0.000000141 0.000000560 6 6 -0.000004853 -0.000001364 0.000001522 7 1 -0.000000199 0.000000172 0.000000356 8 1 -0.000000444 0.000000418 -0.000001017 9 1 0.000000754 -0.000000497 0.000001072 10 1 -0.000001504 0.000000432 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008284 RMS 0.000002502 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007701 RMS 0.000001866 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. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14014 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42685 0.77718 0.78881 Angle between quadratic step and forces= 77.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.77940 -0.00001 0.00000 -0.00002 -0.00002 2.77938 R3 2.51981 0.00000 0.00000 0.00001 0.00001 2.51982 R4 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R5 2.06692 0.00000 0.00000 0.00001 0.00001 2.06692 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A2 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A3 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A4 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A5 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99617 A6 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A9 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 A10 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A11 2.15125 0.00000 0.00000 0.00001 0.00001 2.15126 A12 1.97708 0.00000 0.00000 -0.00001 -0.00001 1.97708 D1 -2.37699 0.00000 0.00000 -0.00011 -0.00011 -2.37710 D2 0.75110 0.00000 0.00000 -0.00008 -0.00008 0.75101 D3 0.77810 0.00000 0.00000 -0.00013 -0.00013 0.77798 D4 -2.37699 0.00000 0.00000 -0.00010 -0.00010 -2.37710 D5 0.00176 0.00000 0.00000 -0.00003 -0.00003 0.00174 D6 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D7 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D8 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D9 -0.00491 0.00000 0.00000 0.00007 0.00007 -0.00484 D10 3.12887 0.00000 0.00000 0.00007 0.00007 3.12893 D11 -3.13208 0.00000 0.00000 0.00004 0.00004 -3.13203 D12 0.00170 0.00000 0.00000 0.00004 0.00004 0.00174 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-2.866323D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3334 -DE/DX = 0.0 ! ! R5 R(3,10) 1.0938 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0811 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3724 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4746 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1484 -DE/DX = 0.0 ! ! A4 A(1,3,6) 124.1482 -DE/DX = 0.0 ! ! A5 A(1,3,10) 114.3726 -DE/DX = 0.0 ! ! A6 A(6,3,10) 121.4745 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.258 -DE/DX = 0.0 ! ! A8 A(1,4,7) 123.4626 -DE/DX = 0.0 ! ! A9 A(5,4,7) 113.278 -DE/DX = 0.0 ! ! A10 A(3,6,8) 123.4626 -DE/DX = 0.0 ! ! A11 A(3,6,9) 123.2577 -DE/DX = 0.0 ! ! A12 A(8,6,9) 113.2784 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) -136.1915 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) 43.0347 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) 44.5821 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) -136.1917 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 0.1011 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -179.4521 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 179.2748 -DE/DX = 0.0 ! ! D8 D(3,1,4,7) -0.2784 -DE/DX = 0.0 ! ! D9 D(1,3,6,8) -0.2812 -DE/DX = 0.0 ! ! D10 D(1,3,6,9) 179.2708 -DE/DX = 0.0 ! ! D11 D(10,3,6,8) -179.4548 -DE/DX = 0.0 ! ! D12 D(10,3,6,9) 0.0972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C4H6|JD2615|20-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.9351384033,-0.2143314418,-0.1249758932|H,-5.9 27486896,-0.0659997197,-0.5603738059|C,-4.1912308793,1.0290211357,0.12 78307633|C,-4.4733923835,-1.4332175513,0.156327477|H,-5.03698951,-2.33 66019771,-0.025086308|C,-2.9001406633,1.2001439079,-0.1582549551|H,-3. 5021228481,-1.6163075214,0.5944730114|H,-2.2807397001,0.4323917581,-0. 6006976082|H,-2.3706009513,2.1238963638,0.0231939022|H,-4.7899978152,1 .8317884259,0.5675634165||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464 522|RMSD=3.826e-010|RMSF=2.502e-006|ZeroPoint=0.0785314|Thermal=0.0834 481|Dipole=-0.0482044,0.0288144,0.0001251|DipoleDeriv=-0.1285748,0.119 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ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 17:42:38 2018.