Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kin k.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------- r2_opt_kink ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73424 0.57938 0.00004 C -0.73424 0.57938 -0.00003 H 1.1849 1.55824 0.19198 H -1.1849 1.55823 -0.19202 C -1.50556 -0.4903 0.2097 H -2.58514 -0.44915 0.20155 H -1.12014 -1.48111 0.404 C 1.50556 -0.4903 -0.20969 H 2.58514 -0.44913 -0.20161 H 1.12014 -1.4811 -0.40404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4685 estimate D2E/DX2 ! ! R2 R(1,3) 1.0946 estimate D2E/DX2 ! ! R3 R(1,8) 1.3353 estimate D2E/DX2 ! ! R4 R(2,4) 1.0946 estimate D2E/DX2 ! ! R5 R(2,5) 1.3353 estimate D2E/DX2 ! ! R6 R(5,6) 1.0804 estimate D2E/DX2 ! ! R7 R(5,7) 1.0807 estimate D2E/DX2 ! ! R8 R(8,9) 1.0804 estimate D2E/DX2 ! ! R9 R(8,10) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3135 estimate D2E/DX2 ! ! A2 A(2,1,8) 125.2829 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.4035 estimate D2E/DX2 ! ! A4 A(1,2,4) 114.3135 estimate D2E/DX2 ! ! A5 A(1,2,5) 125.2829 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.4035 estimate D2E/DX2 ! ! A7 A(2,5,6) 123.0579 estimate D2E/DX2 ! ! A8 A(2,5,7) 123.8233 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.1188 estimate D2E/DX2 ! ! A10 A(1,8,9) 123.0579 estimate D2E/DX2 ! ! A11 A(1,8,10) 123.8233 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1188 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 22.1889 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -157.8115 estimate D2E/DX2 ! ! D3 D(8,1,2,4) -157.8096 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 22.19 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 179.9967 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.0027 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -0.0017 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -179.9957 estimate D2E/DX2 ! ! D9 D(1,2,5,6) -179.9984 estimate D2E/DX2 ! ! D10 D(1,2,5,7) -0.0012 estimate D2E/DX2 ! ! D11 D(4,2,5,6) 0.0012 estimate D2E/DX2 ! ! D12 D(4,2,5,7) 179.9984 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 0.734239 0.579377 0.000038 2 6 0 -0.734239 0.579377 -0.000032 3 1 0 1.184902 1.558238 0.191985 4 1 0 -1.184902 1.558230 -0.192019 5 6 0 -1.505562 -0.490301 0.209702 6 1 0 -2.585137 -0.449145 0.201553 7 1 0 -1.120138 -1.481109 0.404005 8 6 0 1.505562 -0.490303 -0.209686 9 1 0 2.585137 -0.449132 -0.201614 10 1 0 1.120138 -1.481101 -0.404040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468478 0.000000 3 H 1.094582 2.162901 0.000000 4 H 2.162901 1.094582 2.400714 0.000000 5 C 2.490960 1.335342 3.381630 2.112033 0.000000 6 H 3.480908 2.127044 4.271167 2.478934 1.080390 7 H 2.801340 2.134892 3.820444 3.097906 1.080742 8 C 1.335342 2.490960 2.112033 3.381626 3.040190 9 H 2.127044 3.480908 2.478934 4.271157 4.111531 10 H 2.134892 2.801340 3.097906 3.820431 2.872745 6 7 8 9 10 6 H 0.000000 7 H 1.803373 0.000000 8 C 4.111524 2.872736 0.000000 9 H 5.185968 3.893689 1.080390 0.000000 10 H 3.893679 2.381549 1.080742 1.803373 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 -0.730462 0.568547 -0.074385 2 6 0 0.730461 0.568548 0.074379 3 1 0 -1.159373 1.547408 -0.310978 4 1 0 1.159367 1.547402 0.311013 5 6 0 1.519058 -0.501129 -0.056174 6 1 0 2.592259 -0.459972 0.061247 7 1 0 1.155291 -1.491937 -0.288506 8 6 0 -1.519056 -0.501134 0.056159 9 1 0 -2.592264 -0.459964 -0.061187 10 1 0 -1.155292 -1.491931 0.288541 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9789401 5.7619452 4.5675650 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.380372908953 1.074398246245 -0.140567331085 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.380371993097 1.074400852071 0.140556401954 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.190897979459 2.924176776455 -0.587663812368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.190885824961 2.924165911817 0.587728994624 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 C5 Shell 5 SP 6 bf 11 - 14 2.870603900051 -0.946996842491 -0.106154404893 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 H6 Shell 6 S 6 bf 15 - 15 4.898659331803 -0.869221285837 0.115740871093 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 H7 Shell 7 S 6 bf 16 - 16 2.183183597269 -2.819351968539 -0.545197094012 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 C8 Shell 8 SP 6 bf 17 - 20 -2.870599071683 -0.947006007707 0.106124530536 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 H9 Shell 9 S 6 bf 21 - 21 -4.898669298119 -0.869205910976 -0.115626829896 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 -2.183184951519 -2.819341011626 0.545262691481 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 70.6417339579 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 Simple Huckel Guess. 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) = 0.467066696479E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.03364 -0.94115 -0.80769 -0.67863 -0.61860 Alpha occ. eigenvalues -- -0.54878 -0.52597 -0.46236 -0.43808 -0.42833 Alpha occ. eigenvalues -- -0.35348 Alpha virt. eigenvalues -- 0.01310 0.07110 0.16114 0.19155 0.21259 Alpha virt. eigenvalues -- 0.21506 0.21641 0.23158 0.23274 0.23442 Alpha virt. eigenvalues -- 0.24379 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03364 -0.94115 -0.80769 -0.67863 -0.61860 1 1 C 1S 0.50633 -0.32609 -0.28838 -0.30710 -0.00918 2 1PX 0.05604 0.22404 -0.22624 0.16069 -0.30182 3 1PY -0.09350 0.10615 -0.24036 -0.13744 0.30908 4 1PZ 0.01938 -0.00647 0.00731 0.06547 -0.05900 5 2 C 1S 0.50633 0.32609 -0.28838 0.30710 -0.00918 6 1PX -0.05604 0.22404 0.22624 0.16069 0.30182 7 1PY -0.09350 -0.10615 -0.24036 0.13744 0.30908 8 1PZ -0.01938 -0.00646 -0.00731 0.06547 0.05901 9 3 H 1S 0.18072 -0.14269 -0.20332 -0.26705 0.26370 10 4 H 1S 0.18072 0.14269 -0.20332 0.26705 0.26370 11 5 C 1S 0.37024 0.47599 0.36873 -0.23384 0.04922 12 1PX -0.11333 -0.02324 0.09552 -0.13421 0.35874 13 1PY 0.10648 0.10297 -0.13636 0.32143 0.13968 14 1PZ 0.01155 0.01478 -0.00983 0.06068 0.04726 15 6 H 1S 0.12362 0.21175 0.22146 -0.18852 0.25928 16 7 H 1S 0.14844 0.17039 0.23166 -0.26485 -0.14208 17 8 C 1S 0.37024 -0.47599 0.36873 0.23384 0.04922 18 1PX 0.11333 -0.02323 -0.09552 -0.13421 -0.35874 19 1PY 0.10649 -0.10297 -0.13636 -0.32143 0.13968 20 1PZ -0.01155 0.01477 0.00984 0.06069 -0.04725 21 9 H 1S 0.12362 -0.21175 0.22146 0.18852 0.25927 22 10 H 1S 0.14844 -0.17039 0.23166 0.26485 -0.14209 6 7 8 9 10 O O O O O Eigenvalues -- -0.54878 -0.52597 -0.46236 -0.43808 -0.42833 1 1 C 1S 0.00981 0.05099 -0.08012 0.05098 0.02657 2 1PX -0.30407 -0.00387 -0.02998 0.41379 -0.05061 3 1PY -0.30833 -0.27265 -0.27814 -0.15147 0.24160 4 1PZ 0.00149 0.15016 0.23280 0.05564 0.47302 5 2 C 1S 0.00981 -0.05099 0.08012 0.05098 -0.02657 6 1PX 0.30407 -0.00386 -0.02998 -0.41379 -0.05062 7 1PY -0.30833 0.27264 0.27813 -0.15146 -0.24162 8 1PZ -0.00151 0.15017 0.23282 -0.05566 0.47301 9 3 H 1S -0.11311 -0.16994 -0.28252 -0.23561 0.13246 10 4 H 1S -0.11311 0.16994 0.28252 -0.23561 -0.13247 11 5 C 1S -0.01705 -0.03177 -0.02572 -0.00388 0.03406 12 1PX -0.13123 0.47920 -0.14974 0.32351 -0.07605 13 1PY 0.43535 0.00302 -0.39179 0.12415 0.02793 14 1PZ 0.08525 0.10693 0.02935 0.06444 0.43092 15 6 H 1S -0.08846 0.33343 -0.13944 0.27463 -0.00300 16 7 H 1S -0.27830 -0.13547 0.29054 -0.21206 -0.06032 17 8 C 1S -0.01705 0.03177 0.02572 -0.00388 -0.03408 18 1PX 0.13122 0.47921 -0.14973 -0.32351 -0.07604 19 1PY 0.43535 -0.00301 0.39180 0.12416 -0.02791 20 1PZ -0.08527 0.10691 0.02934 -0.06445 0.43093 21 9 H 1S -0.08845 -0.33343 0.13944 0.27463 0.00300 22 10 H 1S -0.27830 0.13546 -0.29054 -0.21206 0.06030 11 12 13 14 15 O V V V V Eigenvalues -- -0.35348 0.01310 0.07110 0.16114 0.19155 1 1 C 1S 0.00178 -0.00673 -0.00294 0.27664 -0.02421 2 1PX 0.03537 0.04292 -0.04932 0.58155 -0.02553 3 1PY -0.05506 -0.08516 0.11768 -0.02625 -0.39034 4 1PZ -0.42307 -0.43126 0.54531 0.05933 0.11320 5 2 C 1S 0.00178 0.00673 -0.00293 -0.27664 -0.02421 6 1PX -0.03538 0.04292 0.04932 0.58155 0.02553 7 1PY -0.05508 0.08517 0.11769 0.02625 -0.39033 8 1PZ 0.42306 -0.43126 -0.54531 0.05933 -0.11321 9 3 H 1S 0.03100 -0.02498 -0.03638 0.05764 0.39919 10 4 H 1S 0.03100 0.02498 -0.03639 -0.05764 0.39919 11 5 C 1S -0.01249 -0.01282 0.01823 0.00936 -0.09466 12 1PX -0.04054 -0.04358 -0.05643 0.13933 0.02556 13 1PY -0.12125 -0.12378 -0.06082 0.00716 -0.31429 14 1PZ 0.54702 0.53558 0.42164 0.01810 -0.04174 15 6 H 1S 0.00518 0.00402 -0.00496 -0.22148 0.08294 16 7 H 1S 0.00368 -0.00034 0.00223 0.09384 -0.23920 17 8 C 1S -0.01247 0.01280 0.01825 -0.00936 -0.09466 18 1PX 0.04052 -0.04356 0.05641 0.13934 -0.02556 19 1PY -0.12126 0.12379 -0.06082 -0.00716 -0.31429 20 1PZ -0.54701 0.53559 -0.42164 0.01809 0.04175 21 9 H 1S 0.00518 -0.00401 -0.00497 0.22148 0.08294 22 10 H 1S 0.00368 0.00035 0.00222 -0.09384 -0.23921 16 17 18 19 20 V V V V V Eigenvalues -- 0.21259 0.21506 0.21641 0.23158 0.23274 1 1 C 1S -0.30359 -0.34472 0.25991 -0.07900 0.03967 2 1PX -0.01810 0.15682 -0.16467 0.08954 0.23557 3 1PY -0.26096 0.27948 -0.15435 0.12009 -0.13047 4 1PZ 0.03662 -0.02133 0.02429 -0.02703 0.04568 5 2 C 1S 0.30359 0.34470 0.25993 -0.07901 -0.03968 6 1PX -0.01810 0.15681 0.16468 -0.08953 0.23557 7 1PY 0.26096 -0.27947 -0.15435 0.12009 0.13047 8 1PZ 0.03663 -0.02133 -0.02429 0.02703 0.04569 9 3 H 1S 0.44725 0.08073 -0.10706 -0.00756 0.15741 10 4 H 1S -0.44725 -0.08072 -0.10707 -0.00756 -0.15740 11 5 C 1S -0.10847 -0.18000 -0.10655 0.44588 -0.18712 12 1PX 0.13449 0.19746 0.44782 0.06707 -0.37347 13 1PY 0.14129 -0.40538 -0.09638 -0.11367 -0.08053 14 1PZ 0.04812 -0.06781 0.03066 -0.01820 -0.05197 15 6 H 1S -0.05946 -0.01325 -0.34535 -0.35116 0.45951 16 7 H 1S 0.28699 -0.17608 0.16750 -0.36144 -0.06505 17 8 C 1S 0.10847 0.18001 -0.10654 0.44590 0.18710 18 1PX 0.13450 0.19747 -0.44782 -0.06708 -0.37347 19 1PY -0.14129 0.40538 -0.09637 -0.11366 0.08054 20 1PZ 0.04813 -0.06782 -0.03065 0.01823 -0.05195 21 9 H 1S 0.05947 0.01326 -0.34535 -0.35118 -0.45950 22 10 H 1S -0.28700 0.17608 0.16750 -0.36145 0.06507 21 22 V V Eigenvalues -- 0.23442 0.24379 1 1 C 1S -0.28859 0.02212 2 1PX 0.22678 0.00755 3 1PY -0.11162 0.29766 4 1PZ 0.05009 -0.04231 5 2 C 1S -0.28859 -0.02212 6 1PX -0.22679 0.00755 7 1PY -0.11162 -0.29766 8 1PZ -0.05010 -0.04231 9 3 H 1S 0.33911 -0.21636 10 4 H 1S 0.33911 0.21636 11 5 C 1S 0.06795 -0.36945 12 1PX 0.13015 0.07570 13 1PY 0.32593 0.16011 14 1PZ 0.07807 0.03624 15 6 H 1S -0.18893 0.15834 16 7 H 1S 0.25643 0.40990 17 8 C 1S 0.06794 0.36944 18 1PX -0.13014 0.07570 19 1PY 0.32592 -0.16010 20 1PZ -0.07806 0.03626 21 9 H 1S -0.18891 -0.15834 22 10 H 1S 0.25642 -0.40989 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10538 2 1PX -0.01397 0.97968 3 1PY 0.06137 -0.03231 1.04663 4 1PZ -0.01216 0.00483 -0.01699 0.98163 5 2 C 1S 0.26389 0.47221 -0.02821 0.05354 1.10538 6 1PX -0.47221 -0.66172 0.02775 -0.09454 0.01397 7 1PY -0.02821 -0.02775 0.08572 -0.01261 0.06137 8 1PZ -0.05355 -0.09455 0.01261 0.23766 0.01216 9 3 H 1S 0.56137 -0.31585 0.72162 -0.17026 -0.02275 10 4 H 1S -0.02275 -0.02601 0.00771 0.01052 0.56137 11 5 C 1S -0.00354 -0.01231 0.01042 -0.00204 0.32470 12 1PX 0.02023 0.03162 0.00162 0.00956 -0.31258 13 1PY 0.00468 -0.01118 0.00256 -0.01098 0.40469 14 1PZ 0.00888 -0.00267 0.01949 0.00051 0.04451 15 6 H 1S 0.05287 0.07896 -0.00745 0.00830 -0.01489 16 7 H 1S -0.01978 -0.02744 0.00058 -0.00098 0.00428 17 8 C 1S 0.32470 -0.28526 -0.41643 0.05006 -0.00354 18 1PX 0.31258 -0.11276 -0.36722 -0.03958 -0.02023 19 1PY 0.40469 -0.35134 -0.32403 0.21772 0.00468 20 1PZ -0.04451 -0.03749 0.22062 0.92189 -0.00888 21 9 H 1S -0.01489 -0.00181 0.01041 -0.00160 0.05287 22 10 H 1S 0.00428 0.01063 0.01642 -0.00230 -0.01978 6 7 8 9 10 6 1PX 0.97968 7 1PY 0.03231 1.04663 8 1PZ 0.00483 0.01699 0.98163 9 3 H 1S 0.02601 0.00771 -0.01051 0.86146 10 4 H 1S 0.31584 0.72161 0.17028 -0.01023 0.86146 11 5 C 1S 0.28526 -0.41643 -0.05009 0.03815 -0.00866 12 1PX -0.11276 0.36722 -0.03960 -0.03598 0.00423 13 1PY 0.35134 -0.32403 -0.21772 0.02978 -0.02359 14 1PZ -0.03750 -0.22064 0.92189 0.04197 -0.00726 15 6 H 1S 0.00181 0.01040 0.00160 -0.01278 -0.02264 16 7 H 1S -0.01063 0.01642 0.00231 0.00636 0.08890 17 8 C 1S 0.01231 0.01042 0.00204 -0.00866 0.03815 18 1PX 0.03162 -0.00162 0.00956 -0.00423 0.03598 19 1PY 0.01118 0.00256 0.01098 -0.02359 0.02978 20 1PZ -0.00267 -0.01949 0.00051 0.00726 -0.04197 21 9 H 1S -0.07896 -0.00745 -0.00830 -0.02264 -0.01278 22 10 H 1S 0.02744 0.00058 0.00098 0.08890 0.00636 11 12 13 14 15 11 5 C 1S 1.12000 12 1PX 0.03753 1.10116 13 1PY -0.05118 0.05085 1.07460 14 1PZ -0.00437 0.01555 0.01970 1.03001 15 6 H 1S 0.55666 0.80334 0.06181 0.09291 0.85165 16 7 H 1S 0.55344 -0.30029 -0.73414 -0.17632 -0.00056 17 8 C 1S -0.01631 0.01210 0.00969 -0.01786 0.00561 18 1PX -0.01210 0.00443 -0.00102 0.00678 0.00175 19 1PY 0.00969 0.00102 0.00175 -0.06785 -0.00525 20 1PZ 0.01786 0.00679 0.06785 -0.22244 -0.00507 21 9 H 1S 0.00561 -0.00175 -0.00525 0.00507 0.00763 22 10 H 1S 0.00218 -0.01130 -0.00010 0.00568 -0.00259 16 17 18 19 20 16 7 H 1S 0.84780 17 8 C 1S 0.00219 1.12000 18 1PX 0.01131 -0.03753 1.10116 19 1PY -0.00010 -0.05118 -0.05085 1.07460 20 1PZ -0.00568 0.00436 0.01555 -0.01970 1.03001 21 9 H 1S -0.00259 0.55666 -0.80334 0.06181 -0.09287 22 10 H 1S 0.02549 0.55344 0.30029 -0.73414 0.17633 21 22 21 9 H 1S 0.85165 22 10 H 1S -0.00056 0.84780 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10538 2 1PX 0.00000 0.97968 3 1PY 0.00000 0.00000 1.04663 4 1PZ 0.00000 0.00000 0.00000 0.98163 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10538 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PX 0.97968 7 1PY 0.00000 1.04663 8 1PZ 0.00000 0.00000 0.98163 9 3 H 1S 0.00000 0.00000 0.00000 0.86146 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86146 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 5 C 1S 1.12000 12 1PX 0.00000 1.10116 13 1PY 0.00000 0.00000 1.07460 14 1PZ 0.00000 0.00000 0.00000 1.03001 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85165 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.84780 17 8 C 1S 0.00000 1.12000 18 1PX 0.00000 0.00000 1.10116 19 1PY 0.00000 0.00000 0.00000 1.07460 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03001 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 0.85165 22 10 H 1S 0.00000 0.84780 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 0.97968 3 1PY 1.04663 4 1PZ 0.98163 5 2 C 1S 1.10538 6 1PX 0.97968 7 1PY 1.04663 8 1PZ 0.98163 9 3 H 1S 0.86146 10 4 H 1S 0.86146 11 5 C 1S 1.12000 12 1PX 1.10116 13 1PY 1.07460 14 1PZ 1.03001 15 6 H 1S 0.85165 16 7 H 1S 0.84780 17 8 C 1S 1.12000 18 1PX 1.10116 19 1PY 1.07460 20 1PZ 1.03001 21 9 H 1S 0.85165 22 10 H 1S 0.84780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113322 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113323 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861456 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861456 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.325767 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851653 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.847802 0.000000 0.000000 0.000000 8 C 0.000000 4.325767 0.000000 0.000000 9 H 0.000000 0.000000 0.851653 0.000000 10 H 0.000000 0.000000 0.000000 0.847802 Mulliken charges: 1 1 C -0.113322 2 C -0.113323 3 H 0.138544 4 H 0.138544 5 C -0.325767 6 H 0.148347 7 H 0.152198 8 C -0.325767 9 H 0.148347 10 H 0.152198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025222 2 C 0.025222 5 C -0.025222 8 C -0.025222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0939 Z= 0.0001 Tot= 0.0939 N-N= 7.064173395791D+01 E-N=-1.144038258864D+02 KE=-1.311279282103D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.033641 -1.013545 2 O -0.941146 -0.918949 3 O -0.807690 -0.793582 4 O -0.678630 -0.668382 5 O -0.618597 -0.581969 6 O -0.548784 -0.479606 7 O -0.525974 -0.492587 8 O -0.462361 -0.448961 9 O -0.438084 -0.425896 10 O -0.428332 -0.396576 11 O -0.353479 -0.336343 12 V 0.013102 -0.245359 13 V 0.071101 -0.207359 14 V 0.161143 -0.165090 15 V 0.191551 -0.190737 16 V 0.212594 -0.223384 17 V 0.215057 -0.134945 18 V 0.216406 -0.164748 19 V 0.231578 -0.221712 20 V 0.232742 -0.178684 21 V 0.234422 -0.178103 22 V 0.243788 -0.192865 Total kinetic energy from orbitals=-1.311279282103D+01 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 0.000766622 -0.000697315 0.001189883 2 6 -0.000766643 -0.000697879 -0.001189509 3 1 -0.000200098 0.000235900 -0.000191508 4 1 0.000200178 0.000236271 0.000193365 5 6 0.000905355 0.000216867 -0.000243840 6 1 0.000042826 0.000072838 0.000177562 7 1 0.000166956 0.000171602 0.000290701 8 6 -0.000905445 0.000218881 0.000233319 9 1 -0.000042834 0.000072080 -0.000173686 10 1 -0.000166917 0.000170755 -0.000286286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189883 RMS 0.000498335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166532 RMS 0.000487117 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01183 0.02112 0.02112 0.02944 0.02944 Eigenvalues --- 0.02944 0.02944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34288 0.34288 0.35905 0.35905 0.35923 Eigenvalues --- 0.35947 0.35947 0.58261 0.58261 RFO step: Lambda=-7.49250901D-05 EMin= 1.18292305D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01376648 RMS(Int)= 0.00013353 Iteration 2 RMS(Cart)= 0.00020257 RMS(Int)= 0.00002038 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77502 -0.00055 0.00000 -0.00153 -0.00153 2.77349 R2 2.06846 0.00009 0.00000 0.00028 0.00028 2.06874 R3 2.52343 -0.00098 0.00000 -0.00168 -0.00168 2.52175 R4 2.06846 0.00009 0.00000 0.00028 0.00028 2.06874 R5 2.52343 -0.00098 0.00000 -0.00168 -0.00168 2.52175 R6 2.04164 -0.00004 0.00000 -0.00012 -0.00012 2.04153 R7 2.04231 -0.00005 0.00000 -0.00013 -0.00013 2.04218 R8 2.04164 -0.00004 0.00000 -0.00012 -0.00012 2.04153 R9 2.04231 -0.00005 0.00000 -0.00013 -0.00013 2.04218 A1 1.99515 0.00031 0.00000 0.00095 0.00092 1.99607 A2 2.18660 -0.00117 0.00000 -0.00530 -0.00534 2.18126 A3 2.10144 0.00085 0.00000 0.00435 0.00431 2.10575 A4 1.99515 0.00031 0.00000 0.00095 0.00092 1.99606 A5 2.18660 -0.00117 0.00000 -0.00530 -0.00534 2.18126 A6 2.10144 0.00085 0.00000 0.00435 0.00431 2.10575 A7 2.14777 0.00008 0.00000 0.00050 0.00048 2.14824 A8 2.16112 -0.00024 0.00000 -0.00150 -0.00153 2.15959 A9 1.97430 0.00016 0.00000 0.00100 0.00097 1.97527 A10 2.14777 0.00008 0.00000 0.00050 0.00048 2.14824 A11 2.16112 -0.00024 0.00000 -0.00150 -0.00153 2.15959 A12 1.97430 0.00016 0.00000 0.00100 0.00097 1.97527 D1 0.38727 -0.00014 0.00000 0.00046 0.00047 0.38774 D2 -2.75433 0.00020 0.00000 0.01653 0.01653 -2.73780 D3 -2.75430 0.00020 0.00000 0.01646 0.01646 -2.73784 D4 0.38729 0.00054 0.00000 0.03253 0.03251 0.41980 D5 3.14154 -0.00034 0.00000 -0.01380 -0.01381 3.12773 D6 0.00005 0.00009 0.00000 0.00056 0.00056 0.00060 D7 -0.00003 0.00002 0.00000 0.00311 0.00312 0.00309 D8 -3.14152 0.00045 0.00000 0.01747 0.01748 -3.12404 D9 -3.14156 -0.00034 0.00000 -0.01395 -0.01396 3.12766 D10 -0.00002 0.00009 0.00000 0.00066 0.00065 0.00063 D11 0.00002 0.00002 0.00000 0.00303 0.00304 0.00306 D12 3.14157 0.00045 0.00000 0.01764 0.01765 -3.12397 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.038507 0.001800 NO RMS Displacement 0.013756 0.001200 NO Predicted change in Energy=-3.751854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733777 0.578818 0.009099 2 6 0 -0.733780 0.578814 -0.009142 3 1 0 1.182998 1.557352 0.206840 4 1 0 -1.183007 1.557354 -0.206845 5 6 0 -1.501524 -0.490615 0.209162 6 1 0 -2.581170 -0.453157 0.200652 7 1 0 -1.111834 -1.475339 0.424382 8 6 0 1.501526 -0.490607 -0.209207 9 1 0 2.581172 -0.453155 -0.200640 10 1 0 1.111842 -1.475337 -0.424408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467670 0.000000 3 H 1.094728 2.162920 0.000000 4 H 2.162920 1.094728 2.401898 0.000000 5 C 2.486017 1.334454 3.376513 2.113928 0.000000 6 H 3.477145 2.126459 4.267452 2.482552 1.080329 7 H 2.792544 2.133170 3.809304 3.098506 1.080675 8 C 1.334454 2.486017 2.113928 3.376517 3.032053 9 H 2.126459 3.477145 2.482553 4.267461 4.103382 10 H 2.133170 2.792544 3.098506 3.809314 2.863698 6 7 8 9 10 6 H 0.000000 7 H 1.803846 0.000000 8 C 4.103388 2.863701 0.000000 9 H 5.177915 3.882500 1.080329 0.000000 10 H 3.882510 2.380163 1.080675 1.803846 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 -0.729196 0.568278 -0.082379 2 6 0 0.729196 0.568276 0.082386 3 1 0 -1.156417 1.546811 -0.324009 4 1 0 1.156423 1.546816 0.323980 5 6 0 1.514911 -0.501152 -0.058125 6 1 0 2.588305 -0.463692 0.058203 7 1 0 1.148673 -1.485876 -0.311201 8 6 0 -1.514913 -0.501148 0.058133 9 1 0 -2.588301 -0.463698 -0.058253 10 1 0 -1.148675 -1.485878 0.311188 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9449012 5.7852420 4.5871427 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 70.6802632412 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000061 0.000000 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) = 0.466701657851E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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 0.000749746 0.000515936 -0.000221525 2 6 -0.000749681 0.000516850 0.000222217 3 1 -0.000100396 -0.000108897 0.000352632 4 1 0.000100238 -0.000109173 -0.000354184 5 6 -0.000199570 -0.000235645 0.000716509 6 1 -0.000017230 -0.000080558 -0.000247641 7 1 0.000054983 -0.000091089 -0.000131099 8 6 0.000199705 -0.000236836 -0.000710695 9 1 0.000017214 -0.000080058 0.000245211 10 1 -0.000055010 -0.000090530 0.000128576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749746 RMS 0.000339147 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 0.000808639 RMS 0.000242759 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.65D-05 DEPred=-3.75D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 5.0454D-01 1.5688D-01 Trust test= 9.73D-01 RLast= 5.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00767 0.02114 0.02354 0.02908 0.02944 Eigenvalues --- 0.02945 0.04326 0.15553 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.19887 0.22000 Eigenvalues --- 0.34288 0.34309 0.35905 0.35905 0.35946 Eigenvalues --- 0.35947 0.37869 0.58261 0.61630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.92696195D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97328 0.02672 Iteration 1 RMS(Cart)= 0.01488744 RMS(Int)= 0.00010516 Iteration 2 RMS(Cart)= 0.00013920 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77349 0.00081 0.00004 0.00146 0.00150 2.77499 R2 2.06874 -0.00007 -0.00001 -0.00008 -0.00009 2.06865 R3 2.52175 0.00047 0.00004 -0.00001 0.00003 2.52178 R4 2.06874 -0.00007 -0.00001 -0.00008 -0.00009 2.06865 R5 2.52175 0.00047 0.00004 -0.00001 0.00003 2.52178 R6 2.04153 0.00002 0.00000 -0.00001 -0.00001 2.04152 R7 2.04218 0.00008 0.00000 0.00015 0.00015 2.04233 R8 2.04153 0.00002 0.00000 -0.00001 -0.00001 2.04152 R9 2.04218 0.00008 0.00000 0.00015 0.00015 2.04233 A1 1.99607 0.00006 -0.00002 0.00058 0.00055 1.99662 A2 2.18126 -0.00026 0.00014 -0.00371 -0.00356 2.17770 A3 2.10575 0.00021 -0.00012 0.00312 0.00300 2.10875 A4 1.99606 0.00006 -0.00002 0.00058 0.00055 1.99662 A5 2.18126 -0.00026 0.00014 -0.00371 -0.00356 2.17770 A6 2.10575 0.00021 -0.00012 0.00312 0.00300 2.10875 A7 2.14824 0.00006 -0.00001 0.00062 0.00060 2.14884 A8 2.15959 -0.00006 0.00004 -0.00105 -0.00102 2.15858 A9 1.97527 0.00000 -0.00003 0.00049 0.00046 1.97573 A10 2.14824 0.00006 -0.00001 0.00062 0.00060 2.14885 A11 2.15959 -0.00006 0.00004 -0.00106 -0.00102 2.15858 A12 1.97527 0.00000 -0.00003 0.00049 0.00046 1.97573 D1 0.38774 0.00039 -0.00001 0.02666 0.02664 0.41439 D2 -2.73780 0.00024 -0.00044 0.02731 0.02687 -2.71093 D3 -2.73784 0.00024 -0.00044 0.02734 0.02690 -2.71094 D4 0.41980 0.00008 -0.00087 0.02800 0.02713 0.44693 D5 3.12773 0.00030 0.00037 0.00430 0.00467 3.13240 D6 0.00060 -0.00004 -0.00001 -0.00012 -0.00014 0.00046 D7 0.00309 0.00014 -0.00008 0.00506 0.00497 0.00806 D8 -3.12404 -0.00020 -0.00047 0.00063 0.00016 -3.12388 D9 3.12766 0.00030 0.00037 0.00434 0.00471 3.13237 D10 0.00063 -0.00005 -0.00002 -0.00012 -0.00014 0.00049 D11 0.00306 0.00014 -0.00008 0.00506 0.00497 0.00804 D12 -3.12397 -0.00021 -0.00047 0.00060 0.00013 -3.12384 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.040669 0.001800 NO RMS Displacement 0.014886 0.001200 NO Predicted change in Energy=-1.703807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734107 0.579216 0.013430 2 6 0 -0.734110 0.579214 -0.013457 3 1 0 1.182455 1.554819 0.226765 4 1 0 -1.182461 1.554819 -0.226776 5 6 0 -1.499511 -0.489692 0.215482 6 1 0 -2.579196 -0.457474 0.196943 7 1 0 -1.106695 -1.469811 0.445903 8 6 0 1.499513 -0.489685 -0.215519 9 1 0 2.579198 -0.457469 -0.196953 10 1 0 1.106699 -1.469808 -0.445925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468463 0.000000 3 H 1.094682 2.163963 0.000000 4 H 2.163963 1.094683 2.408014 0.000000 5 C 2.484440 1.334471 3.372403 2.115688 0.000000 6 H 3.476548 2.126813 4.266174 2.485906 1.080325 7 H 2.788206 2.132682 3.799555 3.099455 1.080755 8 C 1.334471 2.484440 2.115688 3.372404 3.029836 9 H 2.126813 3.476548 2.485906 4.266177 4.099635 10 H 2.132682 2.788207 3.099455 3.799559 2.861891 6 7 8 9 10 6 H 0.000000 7 H 1.804181 0.000000 8 C 4.099638 2.861895 0.000000 9 H 5.173411 3.876068 1.080325 0.000000 10 H 3.876071 2.386309 1.080755 1.804181 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 -0.728982 0.568235 -0.087638 2 6 0 0.728983 0.568235 0.087639 3 1 0 -1.153450 1.543838 -0.345232 4 1 0 1.153453 1.543840 0.345223 5 6 0 1.513620 -0.500669 -0.062697 6 1 0 2.585890 -0.468449 0.064971 7 1 0 1.146130 -1.480788 -0.331676 8 6 0 -1.513621 -0.500667 0.062703 9 1 0 -2.585888 -0.468453 -0.064991 10 1 0 -1.146129 -1.480790 0.331664 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9116693 5.7892557 4.5956827 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 70.6859749180 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 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) = 0.466401852519E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 0.000348826 0.000456661 -0.000257065 2 6 -0.000348797 0.000456711 0.000256578 3 1 -0.000080882 -0.000266297 0.000336280 4 1 0.000080884 -0.000266417 -0.000336747 5 6 -0.000284234 -0.000077771 0.000326976 6 1 0.000011821 -0.000031465 -0.000057509 7 1 -0.000010777 -0.000080995 -0.000049673 8 6 0.000284180 -0.000078616 -0.000323034 9 1 -0.000011819 -0.000031153 0.000056077 10 1 0.000010798 -0.000080658 0.000048118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456711 RMS 0.000229902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548454 RMS 0.000178727 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.00D-05 DEPred=-1.70D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 5.0454D-01 1.6526D-01 Trust test= 1.76D+00 RLast= 5.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00117 0.02116 0.02404 0.02944 0.02944 Eigenvalues --- 0.03030 0.04332 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16266 0.22000 0.28698 Eigenvalues --- 0.34288 0.35812 0.35905 0.35910 0.35947 Eigenvalues --- 0.36384 0.36917 0.58261 0.60860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.65148380D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.22959 -2.93421 -0.29538 Iteration 1 RMS(Cart)= 0.10395877 RMS(Int)= 0.00492636 Iteration 2 RMS(Cart)= 0.00719390 RMS(Int)= 0.00001910 Iteration 3 RMS(Cart)= 0.00002225 RMS(Int)= 0.00001574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77499 0.00055 0.00439 0.00359 0.00798 2.78298 R2 2.06865 -0.00020 -0.00020 -0.00200 -0.00220 2.06645 R3 2.52178 0.00035 -0.00039 0.00011 -0.00028 2.52150 R4 2.06865 -0.00020 -0.00020 -0.00200 -0.00220 2.06645 R5 2.52178 0.00035 -0.00039 0.00011 -0.00028 2.52150 R6 2.04152 -0.00001 -0.00006 -0.00029 -0.00035 2.04117 R7 2.04233 0.00006 0.00045 0.00044 0.00089 2.04322 R8 2.04152 -0.00001 -0.00006 -0.00029 -0.00035 2.04117 R9 2.04233 0.00006 0.00045 0.00044 0.00089 2.04322 A1 1.99662 -0.00008 0.00206 -0.00022 0.00182 1.99844 A2 2.17770 0.00018 -0.01308 -0.00303 -0.01613 2.16157 A3 2.10875 -0.00010 0.01098 0.00324 0.01420 2.12295 A4 1.99662 -0.00008 0.00206 -0.00022 0.00183 1.99844 A5 2.17770 0.00018 -0.01308 -0.00303 -0.01613 2.16157 A6 2.10875 -0.00010 0.01098 0.00324 0.01420 2.12295 A7 2.14884 0.00000 0.00209 0.00050 0.00257 2.15142 A8 2.15858 0.00004 -0.00373 -0.00086 -0.00461 2.15397 A9 1.97573 -0.00004 0.00176 0.00031 0.00206 1.97779 A10 2.14885 0.00000 0.00209 0.00050 0.00257 2.15142 A11 2.15858 0.00004 -0.00373 -0.00086 -0.00461 2.15397 A12 1.97573 -0.00004 0.00176 0.00031 0.00206 1.97779 D1 0.41439 0.00036 0.08619 0.09690 0.18313 0.59751 D2 -2.71093 0.00024 0.09166 0.09747 0.18913 -2.52180 D3 -2.71094 0.00024 0.09174 0.09743 0.18918 -2.52176 D4 0.44693 0.00013 0.09721 0.09800 0.19518 0.64211 D5 3.13240 0.00011 0.01101 -0.00190 0.00910 3.14150 D6 0.00046 0.00000 -0.00028 0.00462 0.00432 0.00479 D7 0.00806 -0.00001 0.01698 -0.00130 0.01570 0.02376 D8 -3.12388 -0.00011 0.00568 0.00522 0.01092 -3.11295 D9 3.13237 0.00011 0.01108 -0.00191 0.00916 3.14153 D10 0.00049 0.00000 -0.00025 0.00460 0.00434 0.00483 D11 0.00804 -0.00001 0.01696 -0.00127 0.01571 0.02374 D12 -3.12384 -0.00012 0.00563 0.00524 0.01089 -3.11296 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.290669 0.001800 NO RMS Displacement 0.104029 0.001200 NO Predicted change in Energy=-9.110284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734857 0.571033 0.046762 2 6 0 -0.734857 0.571034 -0.046764 3 1 0 1.168858 1.521999 0.367838 4 1 0 -1.168858 1.521995 -0.367857 5 6 0 -1.498789 -0.480511 0.255017 6 1 0 -2.576477 -0.470085 0.183025 7 1 0 -1.101983 -1.425380 0.599718 8 6 0 1.498790 -0.480505 -0.255043 9 1 0 2.576479 -0.470072 -0.183075 10 1 0 1.101981 -1.425377 -0.599729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472687 0.000000 3 H 1.093519 2.168032 0.000000 4 H 2.168034 1.093519 2.450748 0.000000 5 C 2.477557 1.334320 3.337532 2.122936 0.000000 6 H 3.473821 2.127980 4.246186 2.500649 1.080141 7 H 2.768647 2.130349 3.727939 3.102852 1.081226 8 C 1.334320 2.477558 2.122936 3.337526 3.040664 9 H 2.127980 3.473821 2.500650 4.246178 4.098762 10 H 2.130348 2.768647 3.102851 3.727932 2.896096 6 7 8 9 10 6 H 0.000000 7 H 1.805645 0.000000 8 C 4.098758 2.896105 0.000000 9 H 5.165946 3.880266 1.080141 0.000000 10 H 3.880251 2.509210 1.081226 1.805645 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 -0.725312 0.559719 -0.126989 2 6 0 0.725311 0.559722 0.126981 3 1 0 -1.121530 1.510687 -0.493671 4 1 0 1.121522 1.510682 0.493690 5 6 0 1.517707 -0.491820 -0.089302 6 1 0 2.581023 -0.481393 0.100317 7 1 0 1.161054 -1.436687 -0.475403 8 6 0 -1.517707 -0.491822 0.089306 9 1 0 -2.581026 -0.481390 -0.100288 10 1 0 -1.161044 -1.436695 0.475383 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9857143 5.7342194 4.6309278 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 70.6750551490 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000901 0.000000 Ang= -0.10 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) = 0.465334113625E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 -0.001626844 -0.000144520 -0.001164953 2 6 0.001626855 -0.000146603 0.001162865 3 1 0.000113719 -0.000542691 0.000518324 4 1 -0.000113461 -0.000542464 -0.000517385 5 6 -0.000257869 0.000659267 -0.000419816 6 1 0.000028821 0.000116814 0.000322308 7 1 -0.000201347 -0.000087688 -0.000212952 8 6 0.000257488 0.000658743 0.000421268 9 1 -0.000028843 0.000116750 -0.000322175 10 1 0.000201481 -0.000087607 0.000212515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626855 RMS 0.000604833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001420151 RMS 0.000522043 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-04 DEPred=-9.11D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.0454D-01 1.1431D+00 Trust test= 1.17D+00 RLast= 3.81D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00090 0.02123 0.02426 0.02944 0.02944 Eigenvalues --- 0.03290 0.04374 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16012 0.16369 0.22001 0.32322 Eigenvalues --- 0.34288 0.35896 0.35905 0.35933 0.35947 Eigenvalues --- 0.36491 0.42014 0.58261 0.60342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.55305641D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50912 -2.66692 1.80577 0.35203 Iteration 1 RMS(Cart)= 0.03604723 RMS(Int)= 0.00054026 Iteration 2 RMS(Cart)= 0.00076606 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78298 -0.00110 0.00137 -0.00374 -0.00238 2.78060 R2 2.06645 -0.00027 -0.00103 0.00015 -0.00088 2.06557 R3 2.52150 -0.00037 0.00038 -0.00193 -0.00155 2.51995 R4 2.06645 -0.00027 -0.00103 0.00015 -0.00088 2.06557 R5 2.52150 -0.00037 0.00038 -0.00193 -0.00155 2.51995 R6 2.04117 -0.00005 -0.00012 -0.00009 -0.00021 2.04096 R7 2.04322 -0.00007 0.00017 -0.00023 -0.00006 2.04316 R8 2.04117 -0.00005 -0.00012 -0.00009 -0.00021 2.04096 R9 2.04322 -0.00007 0.00017 -0.00023 -0.00006 2.04316 A1 1.99844 -0.00042 -0.00059 0.00020 -0.00037 1.99807 A2 2.16157 0.00142 0.00136 -0.00158 -0.00021 2.16137 A3 2.12295 -0.00100 -0.00077 0.00142 0.00067 2.12362 A4 1.99844 -0.00042 -0.00059 0.00020 -0.00037 1.99807 A5 2.16157 0.00142 0.00136 -0.00158 -0.00020 2.16137 A6 2.12295 -0.00100 -0.00077 0.00142 0.00067 2.12362 A7 2.15142 -0.00015 -0.00016 0.00017 0.00002 2.15144 A8 2.15397 0.00029 0.00038 -0.00055 -0.00015 2.15382 A9 1.97779 -0.00013 -0.00028 0.00040 0.00013 1.97792 A10 2.15142 -0.00015 -0.00016 0.00017 0.00002 2.15144 A11 2.15397 0.00029 0.00039 -0.00055 -0.00015 2.15382 A12 1.97779 -0.00013 -0.00028 0.00040 0.00013 1.97792 D1 0.59751 0.00035 0.03557 0.03990 0.07543 0.67295 D2 -2.52180 0.00017 0.03249 0.03789 0.07038 -2.45142 D3 -2.52176 0.00017 0.03247 0.03788 0.07035 -2.45141 D4 0.64211 0.00000 0.02939 0.03587 0.06530 0.70741 D5 3.14150 -0.00019 -0.00059 -0.00219 -0.00276 3.13874 D6 0.00479 -0.00009 0.00230 -0.00578 -0.00346 0.00133 D7 0.02376 -0.00039 -0.00384 -0.00433 -0.00818 0.01558 D8 -3.11295 -0.00028 -0.00094 -0.00792 -0.00887 -3.12183 D9 3.14153 -0.00019 -0.00058 -0.00223 -0.00279 3.13874 D10 0.00483 -0.00009 0.00227 -0.00576 -0.00347 0.00136 D11 0.02374 -0.00039 -0.00381 -0.00435 -0.00818 0.01556 D12 -3.11296 -0.00028 -0.00095 -0.00789 -0.00885 -3.12181 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.095953 0.001800 NO RMS Displacement 0.036119 0.001200 NO Predicted change in Energy=-1.564634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733548 0.563841 0.056409 2 6 0 -0.733549 0.563840 -0.056424 3 1 0 1.159979 1.502845 0.418614 4 1 0 -1.159982 1.502843 -0.418629 5 6 0 -1.503321 -0.475233 0.269156 6 1 0 -2.580015 -0.464287 0.185053 7 1 0 -1.112870 -1.410109 0.646697 8 6 0 1.503323 -0.475225 -0.269186 9 1 0 2.580016 -0.464278 -0.185084 10 1 0 1.112871 -1.410106 -0.646714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471430 0.000000 3 H 1.093052 2.166297 0.000000 4 H 2.166297 1.093052 2.466413 0.000000 5 C 2.475585 1.333500 3.320888 2.122195 0.000000 6 H 3.471786 2.127156 4.232223 2.500105 1.080029 7 H 2.766619 2.129492 3.701779 3.102003 1.081195 8 C 1.333500 2.475585 2.122195 3.320885 3.054459 9 H 2.127156 3.471786 2.500105 4.232221 4.108539 10 H 2.129492 2.766618 3.102003 3.701778 2.925281 6 7 8 9 10 6 H 0.000000 7 H 1.805604 0.000000 8 C 4.108539 2.925289 0.000000 9 H 5.173289 3.901777 1.080029 0.000000 10 H 3.901771 2.574264 1.081195 1.805604 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 -0.722387 0.553165 -0.139409 2 6 0 0.722386 0.553166 0.139406 3 1 0 -1.104899 1.492169 -0.547722 4 1 0 1.104896 1.492169 0.547725 5 6 0 1.524171 -0.485904 -0.096597 6 1 0 2.584334 -0.474957 0.109311 7 1 0 1.179153 -1.420779 -0.516064 8 6 0 -1.524171 -0.485904 0.096601 9 1 0 -2.584334 -0.474958 -0.109307 10 1 0 -1.179147 -1.420786 0.516048 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1789948 5.6873708 4.6357628 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 70.6699820371 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000861 0.000000 Ang= 0.10 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) = 0.464838558594E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 -0.000970354 0.000200109 -0.000548871 2 6 0.000970344 0.000199309 0.000547959 3 1 0.000228193 -0.000113608 0.000331412 4 1 -0.000228133 -0.000113564 -0.000331345 5 6 -0.000620419 -0.000056833 -0.000259798 6 1 -0.000065160 0.000064923 0.000268471 7 1 -0.000160525 -0.000094017 -0.000069516 8 6 0.000620174 -0.000057687 0.000262090 9 1 0.000065216 0.000065074 -0.000269016 10 1 0.000160665 -0.000093707 0.000068614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970354 RMS 0.000368167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001144903 RMS 0.000397686 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.96D-05 DEPred=-1.56D-05 R= 3.17D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 8.4853D-01 4.2638D-01 Trust test= 3.17D+00 RLast= 1.42D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00083 0.02123 0.02206 0.02575 0.02944 Eigenvalues --- 0.02944 0.04593 0.15831 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16033 0.21288 0.22000 Eigenvalues --- 0.34288 0.35342 0.35905 0.35908 0.35947 Eigenvalues --- 0.36006 0.38188 0.58261 0.64907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.25924044D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47647 -0.05740 -3.14419 2.33190 0.39322 Iteration 1 RMS(Cart)= 0.02252314 RMS(Int)= 0.00018036 Iteration 2 RMS(Cart)= 0.00024612 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78060 0.00009 -0.00127 0.00024 -0.00103 2.77957 R2 2.06557 0.00010 -0.00121 0.00184 0.00063 2.06620 R3 2.51995 0.00054 -0.00028 0.00061 0.00032 2.52027 R4 2.06557 0.00010 -0.00121 0.00184 0.00063 2.06620 R5 2.51995 0.00054 -0.00028 0.00061 0.00032 2.52027 R6 2.04096 0.00004 -0.00018 0.00033 0.00015 2.04111 R7 2.04316 0.00000 -0.00002 -0.00006 -0.00007 2.04309 R8 2.04096 0.00004 -0.00018 0.00033 0.00015 2.04111 R9 2.04316 0.00000 -0.00002 -0.00006 -0.00007 2.04309 A1 1.99807 -0.00034 -0.00128 0.00010 -0.00117 1.99690 A2 2.16137 0.00114 0.00495 -0.00013 0.00483 2.16620 A3 2.12362 -0.00081 -0.00361 -0.00001 -0.00361 2.12001 A4 1.99807 -0.00034 -0.00129 0.00010 -0.00117 1.99690 A5 2.16137 0.00114 0.00495 -0.00014 0.00483 2.16620 A6 2.12362 -0.00081 -0.00361 -0.00001 -0.00361 2.12001 A7 2.15144 -0.00008 -0.00074 0.00042 -0.00030 2.15114 A8 2.15382 0.00022 0.00137 -0.00023 0.00115 2.15497 A9 1.97792 -0.00014 -0.00070 -0.00018 -0.00087 1.97705 A10 2.15144 -0.00008 -0.00074 0.00042 -0.00030 2.15114 A11 2.15382 0.00022 0.00137 -0.00023 0.00115 2.15497 A12 1.97792 -0.00015 -0.00070 -0.00018 -0.00087 1.97705 D1 0.67295 0.00015 0.03989 0.00497 0.04481 0.71775 D2 -2.45142 0.00010 0.03307 0.00770 0.04077 -2.41066 D3 -2.45141 0.00010 0.03301 0.00775 0.04077 -2.41064 D4 0.70741 0.00006 0.02620 0.01049 0.03672 0.74413 D5 3.13874 -0.00021 -0.00481 -0.00361 -0.00840 3.13034 D6 0.00133 -0.00005 0.00032 -0.00569 -0.00534 -0.00401 D7 0.01558 -0.00027 -0.01210 -0.00063 -0.01275 0.00283 D8 -3.12183 -0.00010 -0.00696 -0.00271 -0.00969 -3.13152 D9 3.13874 -0.00021 -0.00484 -0.00357 -0.00839 3.13035 D10 0.00136 -0.00005 0.00028 -0.00568 -0.00538 -0.00402 D11 0.01556 -0.00026 -0.01207 -0.00064 -0.01273 0.00283 D12 -3.12181 -0.00010 -0.00695 -0.00276 -0.00973 -3.13154 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.053382 0.001800 NO RMS Displacement 0.022581 0.001200 NO Predicted change in Energy=-2.577776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732913 0.556869 0.060932 2 6 0 -0.732914 0.556868 -0.060945 3 1 0 1.154309 1.489059 0.446857 4 1 0 -1.154311 1.489055 -0.446877 5 6 0 -1.511581 -0.471760 0.277108 6 1 0 -2.588102 -0.452952 0.191172 7 1 0 -1.130569 -1.404157 0.669997 8 6 0 1.511581 -0.471757 -0.277126 9 1 0 2.588103 -0.452942 -0.191203 10 1 0 1.130570 -1.404151 -0.670023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470885 0.000000 3 H 1.093385 2.165283 0.000000 4 H 2.165283 1.093385 2.475577 0.000000 5 C 2.478420 1.333672 3.313698 2.120517 0.000000 6 H 3.473592 2.127210 4.224029 2.496849 1.080109 7 H 2.772932 2.130265 3.693394 3.101394 1.081155 8 C 1.333672 2.478419 2.120517 3.313695 3.073546 9 H 2.127210 3.473591 2.496849 4.224024 4.126388 10 H 2.130265 2.772931 3.101394 3.693388 2.957596 6 7 8 9 10 6 H 0.000000 7 H 1.805122 0.000000 8 C 4.126385 2.957595 0.000000 9 H 5.190308 3.933827 1.080109 0.000000 10 H 3.933822 2.628384 1.081155 1.805123 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 -0.720825 0.547361 -0.145903 2 6 0 0.720824 0.547361 0.145901 3 1 0 -1.094397 1.479550 -0.578287 4 1 0 1.094393 1.479548 0.578295 5 6 0 1.533572 -0.481265 -0.099145 6 1 0 2.592753 -0.462456 0.111611 7 1 0 1.200924 -1.413662 -0.533746 8 6 0 -1.533571 -0.481267 0.099144 9 1 0 -2.592754 -0.462454 -0.111599 10 1 0 -1.200921 -1.413662 0.533748 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3907372 5.6274760 4.6196146 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 70.6269304286 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000854 0.000000 Ang= 0.10 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) = 0.464550593758E-01 A.U. after 11 cycles NFock= 10 Conv=0.16D-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 -0.000181354 -0.000248455 -0.000131163 2 6 0.000181401 -0.000248738 0.000130775 3 1 0.000070061 0.000102667 0.000063807 4 1 -0.000070064 0.000102823 -0.000063353 5 6 -0.000017985 0.000111676 -0.000066428 6 1 -0.000005328 0.000011940 0.000023752 7 1 -0.000024734 0.000022184 0.000016598 8 6 0.000017977 0.000112215 0.000065319 9 1 0.000005286 0.000011725 -0.000023262 10 1 0.000024740 0.000021964 -0.000016045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248738 RMS 0.000100213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216388 RMS 0.000080612 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.88D-05 DEPred=-2.58D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 8.4853D-01 2.5935D-01 Trust test= 1.12D+00 RLast= 8.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.02121 0.02192 0.02543 0.02944 Eigenvalues --- 0.02944 0.04591 0.15159 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16028 0.18386 0.22000 Eigenvalues --- 0.34288 0.35572 0.35905 0.35913 0.35947 Eigenvalues --- 0.36043 0.38207 0.58261 0.65185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.17097661D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13886 0.01813 0.00133 -0.55622 0.39791 Iteration 1 RMS(Cart)= 0.02006698 RMS(Int)= 0.00016108 Iteration 2 RMS(Cart)= 0.00023405 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77957 -0.00007 0.00015 -0.00018 -0.00003 2.77954 R2 2.06620 0.00014 -0.00036 0.00069 0.00032 2.06652 R3 2.52027 -0.00009 -0.00026 -0.00018 -0.00044 2.51984 R4 2.06620 0.00014 -0.00036 0.00069 0.00032 2.06652 R5 2.52027 -0.00009 -0.00026 -0.00018 -0.00044 2.51984 R6 2.04111 0.00000 -0.00006 0.00005 -0.00002 2.04109 R7 2.04309 -0.00002 0.00006 -0.00008 -0.00001 2.04307 R8 2.04111 0.00000 -0.00006 0.00005 -0.00002 2.04109 R9 2.04309 -0.00002 0.00006 -0.00008 -0.00001 2.04307 A1 1.99690 -0.00009 -0.00015 -0.00022 -0.00037 1.99653 A2 2.16620 0.00022 -0.00050 0.00036 -0.00014 2.16606 A3 2.12001 -0.00013 0.00066 -0.00015 0.00050 2.12051 A4 1.99690 -0.00009 -0.00015 -0.00022 -0.00037 1.99653 A5 2.16620 0.00022 -0.00050 0.00036 -0.00014 2.16606 A6 2.12001 -0.00013 0.00066 -0.00015 0.00050 2.12051 A7 2.15114 -0.00001 0.00013 0.00003 0.00016 2.15131 A8 2.15497 0.00002 -0.00019 -0.00006 -0.00024 2.15473 A9 1.97705 -0.00001 0.00004 0.00003 0.00008 1.97713 A10 2.15114 -0.00001 0.00013 0.00003 0.00016 2.15131 A11 2.15497 0.00002 -0.00019 -0.00006 -0.00024 2.15473 A12 1.97705 -0.00001 0.00004 0.00003 0.00008 1.97713 D1 0.71775 0.00002 0.03645 0.00038 0.03683 0.75459 D2 -2.41066 0.00004 0.03596 0.00128 0.03724 -2.37341 D3 -2.41064 0.00004 0.03595 0.00128 0.03723 -2.37342 D4 0.74413 0.00006 0.03546 0.00218 0.03764 0.78177 D5 3.13034 -0.00003 -0.00202 0.00035 -0.00167 3.12867 D6 -0.00401 0.00001 -0.00055 -0.00048 -0.00102 -0.00504 D7 0.00283 -0.00001 -0.00255 0.00131 -0.00124 0.00159 D8 -3.13152 0.00003 -0.00107 0.00048 -0.00059 -3.13211 D9 3.13035 -0.00003 -0.00203 0.00034 -0.00169 3.12866 D10 -0.00402 0.00001 -0.00055 -0.00047 -0.00102 -0.00503 D11 0.00283 -0.00001 -0.00254 0.00130 -0.00124 0.00159 D12 -3.13154 0.00003 -0.00107 0.00050 -0.00057 -3.13211 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.051072 0.001800 NO RMS Displacement 0.020094 0.001200 NO Predicted change in Energy=-2.609943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732415 0.552025 0.066557 2 6 0 -0.732416 0.552022 -0.066579 3 1 0 1.148977 1.477913 0.472841 4 1 0 -1.148982 1.477912 -0.472858 5 6 0 -1.515120 -0.468789 0.284681 6 1 0 -2.591036 -0.449647 0.191654 7 1 0 -1.138264 -1.394443 0.697023 8 6 0 1.515121 -0.468784 -0.284706 9 1 0 2.591037 -0.449640 -0.191673 10 1 0 1.138268 -1.394438 -0.697049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470869 0.000000 3 H 1.093554 2.165153 0.000000 4 H 2.165153 1.093554 2.484947 0.000000 5 C 2.478115 1.333441 3.304916 2.120747 0.000000 6 H 3.473373 2.127085 4.216901 2.497314 1.080100 7 H 2.772303 2.129912 3.678608 3.101477 1.081148 8 C 1.333441 2.478114 2.120747 3.304916 3.083272 9 H 2.127085 3.473373 2.497314 4.216902 4.133740 10 H 2.129912 2.772302 3.101477 3.678609 2.976758 6 7 8 9 10 6 H 0.000000 7 H 1.805155 0.000000 8 C 4.133741 2.976759 0.000000 9 H 5.196232 3.948433 1.080100 0.000000 10 H 3.948435 2.669464 1.081148 1.805155 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 -0.719320 0.543140 -0.153109 2 6 0 0.719320 0.543140 0.153109 3 1 0 -1.084666 1.469029 -0.606004 4 1 0 1.084667 1.469030 0.606001 5 6 0 1.538213 -0.477670 -0.102676 6 1 0 2.595457 -0.458526 0.117513 7 1 0 1.213015 -1.403324 -0.556871 8 6 0 -1.538213 -0.477670 0.102677 9 1 0 -2.595456 -0.458528 -0.117518 10 1 0 -1.213015 -1.403324 0.556870 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5119681 5.5948878 4.6190602 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 70.6126433440 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000589 0.000000 Ang= 0.07 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) = 0.464523867723E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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 -0.000044744 -0.000094767 -0.000090270 2 6 0.000044729 -0.000094464 0.000090326 3 1 0.000024519 0.000071566 0.000028435 4 1 -0.000024546 0.000071493 -0.000028575 5 6 -0.000020127 0.000026021 -0.000007387 6 1 -0.000006571 -0.000003788 -0.000007047 7 1 -0.000007603 0.000000855 -0.000000250 8 6 0.000020118 0.000025852 0.000007932 9 1 0.000006598 -0.000003708 0.000006804 10 1 0.000007628 0.000000942 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094767 RMS 0.000042378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086086 RMS 0.000033035 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.67D-06 DEPred=-2.61D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 8.4853D-01 2.2368D-01 Trust test= 1.02D+00 RLast= 7.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.02109 0.02122 0.02550 0.02944 Eigenvalues --- 0.02944 0.04638 0.14822 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16029 0.17502 0.22000 Eigenvalues --- 0.34288 0.35524 0.35905 0.35912 0.35947 Eigenvalues --- 0.36035 0.38142 0.58261 0.64998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.83636603D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08864 -0.08264 -0.04975 0.00709 0.03665 Iteration 1 RMS(Cart)= 0.00356090 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77954 0.00001 -0.00020 0.00002 -0.00017 2.77936 R2 2.06652 0.00008 0.00015 0.00018 0.00033 2.06685 R3 2.51984 0.00000 0.00004 -0.00004 0.00001 2.51984 R4 2.06652 0.00008 0.00015 0.00018 0.00033 2.06685 R5 2.51984 0.00000 0.00004 -0.00004 0.00001 2.51984 R6 2.04109 0.00001 0.00002 0.00001 0.00003 2.04113 R7 2.04307 0.00000 -0.00003 0.00000 -0.00004 2.04304 R8 2.04109 0.00001 0.00002 0.00001 0.00003 2.04113 R9 2.04307 0.00000 -0.00003 0.00000 -0.00004 2.04304 A1 1.99653 -0.00005 -0.00009 -0.00021 -0.00030 1.99624 A2 2.16606 0.00009 0.00062 0.00020 0.00082 2.16688 A3 2.12051 -0.00004 -0.00053 0.00001 -0.00052 2.11999 A4 1.99653 -0.00005 -0.00009 -0.00020 -0.00030 1.99624 A5 2.16606 0.00009 0.00062 0.00020 0.00082 2.16688 A6 2.12051 -0.00004 -0.00053 0.00001 -0.00052 2.11999 A7 2.15131 0.00000 -0.00008 0.00000 -0.00009 2.15122 A8 2.15473 0.00001 0.00016 0.00001 0.00017 2.15490 A9 1.97713 -0.00001 -0.00008 0.00000 -0.00008 1.97705 A10 2.15131 0.00000 -0.00008 0.00000 -0.00009 2.15122 A11 2.15473 0.00001 0.00016 0.00001 0.00017 2.15490 A12 1.97713 -0.00001 -0.00008 0.00000 -0.00008 1.97705 D1 0.75459 0.00000 -0.00648 0.00011 -0.00636 0.74822 D2 -2.37341 0.00000 -0.00646 -0.00012 -0.00659 -2.38000 D3 -2.37342 0.00000 -0.00647 -0.00012 -0.00658 -2.38000 D4 0.78177 0.00000 -0.00645 -0.00035 -0.00681 0.77496 D5 3.12867 0.00001 -0.00041 0.00062 0.00021 3.12888 D6 -0.00504 0.00000 -0.00013 0.00020 0.00007 -0.00497 D7 0.00159 0.00000 -0.00040 0.00038 -0.00003 0.00157 D8 -3.13211 0.00000 -0.00012 -0.00005 -0.00017 -3.13228 D9 3.12866 0.00001 -0.00041 0.00063 0.00022 3.12888 D10 -0.00503 0.00000 -0.00013 0.00019 0.00006 -0.00497 D11 0.00159 0.00000 -0.00040 0.00038 -0.00002 0.00157 D12 -3.13211 0.00000 -0.00012 -0.00006 -0.00018 -3.13229 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.009152 0.001800 NO RMS Displacement 0.003561 0.001200 NO Predicted change in Energy=-9.658596D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732482 0.552412 0.065296 2 6 0 -0.732484 0.552411 -0.065315 3 1 0 1.149774 1.479739 0.468014 4 1 0 -1.149778 1.479737 -0.468032 5 6 0 -1.515157 -0.469261 0.283514 6 1 0 -2.591192 -0.449301 0.191849 7 1 0 -1.138324 -1.396531 0.692180 8 6 0 1.515158 -0.469257 -0.283536 9 1 0 2.591193 -0.449293 -0.191873 10 1 0 1.138327 -1.396525 -0.692206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470777 0.000000 3 H 1.093731 2.165010 0.000000 4 H 2.165011 1.093731 2.482764 0.000000 5 C 2.478571 1.333444 3.306735 2.120594 0.000000 6 H 3.473652 2.127054 4.218091 2.496859 1.080117 7 H 2.773315 2.129995 3.682196 3.101473 1.081129 8 C 1.333444 2.478571 2.120594 3.306735 3.082913 9 H 2.127054 3.473651 2.496859 4.218090 4.133824 10 H 2.129995 2.773315 3.101473 3.682195 2.975370 6 7 8 9 10 6 H 0.000000 7 H 1.805104 0.000000 8 C 4.133823 2.975369 0.000000 9 H 5.196572 3.948177 1.080117 0.000000 10 H 3.948176 2.664519 1.081129 1.805104 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 -0.719578 0.543556 -0.151668 2 6 0 0.719578 0.543557 0.151667 3 1 0 -1.086195 1.470883 -0.601007 4 1 0 1.086194 1.470882 0.601009 5 6 0 1.538083 -0.478114 -0.101933 6 1 0 2.595667 -0.458153 0.116631 7 1 0 1.212347 -1.405383 -0.552385 8 6 0 -1.538082 -0.478114 0.101932 9 1 0 -2.595667 -0.458152 -0.116629 10 1 0 -1.212347 -1.405383 0.552386 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5062463 5.5968633 4.6170387 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 70.6115155787 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000059 0.000000 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) = 0.464522677732E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-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 -0.000009710 -0.000021658 -0.000001461 2 6 0.000009722 -0.000021690 0.000001378 3 1 0.000002225 0.000021458 0.000001969 4 1 -0.000002212 0.000021475 -0.000001864 5 6 -0.000000050 -0.000001318 -0.000003909 6 1 -0.000002367 -0.000000924 -0.000001849 7 1 0.000002654 0.000002429 0.000008892 8 6 0.000000042 -0.000001174 0.000003651 9 1 0.000002355 -0.000000971 0.000001961 10 1 -0.000002658 0.000002373 -0.000008768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021690 RMS 0.000008765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019767 RMS 0.000006537 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 5 6 7 8 DE= -1.19D-07 DEPred=-9.66D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.33D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.02122 0.02301 0.02578 0.02944 Eigenvalues --- 0.02944 0.04787 0.14271 0.15754 0.15999 Eigenvalues --- 0.16000 0.16000 0.16029 0.16202 0.22000 Eigenvalues --- 0.33726 0.34288 0.35905 0.35924 0.35947 Eigenvalues --- 0.35964 0.37957 0.58261 0.64610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.09576721D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04830 0.08565 -0.15487 0.00839 0.01254 Iteration 1 RMS(Cart)= 0.00168129 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77936 -0.00001 0.00004 -0.00003 0.00001 2.77938 R2 2.06685 0.00002 0.00006 0.00001 0.00007 2.06692 R3 2.51984 0.00000 -0.00005 0.00002 -0.00002 2.51982 R4 2.06685 0.00002 0.00006 0.00001 0.00007 2.06692 R5 2.51984 0.00000 -0.00005 0.00002 -0.00002 2.51982 R6 2.04113 0.00000 0.00000 0.00001 0.00001 2.04113 R7 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R8 2.04113 0.00000 0.00000 0.00001 0.00001 2.04113 R9 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 A1 1.99624 -0.00001 -0.00003 -0.00003 -0.00007 1.99617 A2 2.16688 0.00000 -0.00008 0.00000 -0.00008 2.16680 A3 2.11999 0.00001 0.00011 0.00003 0.00014 2.12013 A4 1.99624 -0.00001 -0.00003 -0.00003 -0.00007 1.99617 A5 2.16688 0.00000 -0.00008 0.00000 -0.00008 2.16680 A6 2.11999 0.00001 0.00011 0.00004 0.00014 2.12013 A7 2.15122 0.00000 0.00002 0.00001 0.00003 2.15125 A8 2.15490 0.00000 -0.00005 -0.00001 -0.00006 2.15484 A9 1.97705 0.00000 0.00002 0.00000 0.00002 1.97707 A10 2.15122 0.00000 0.00002 0.00001 0.00003 2.15125 A11 2.15490 0.00000 -0.00005 -0.00001 -0.00006 2.15484 A12 1.97705 0.00000 0.00002 0.00000 0.00002 1.97707 D1 0.74822 0.00000 0.00274 0.00015 0.00289 0.75111 D2 -2.38000 0.00000 0.00293 0.00006 0.00299 -2.37701 D3 -2.38000 0.00000 0.00293 0.00006 0.00299 -2.37701 D4 0.77496 0.00001 0.00313 -0.00003 0.00310 0.77806 D5 3.12888 0.00000 0.00000 0.00005 0.00005 3.12893 D6 -0.00497 0.00001 0.00002 0.00012 0.00014 -0.00483 D7 0.00157 0.00000 0.00020 -0.00005 0.00016 0.00172 D8 -3.13228 0.00001 0.00023 0.00002 0.00025 -3.13204 D9 3.12888 0.00000 0.00000 0.00005 0.00004 3.12892 D10 -0.00497 0.00001 0.00002 0.00012 0.00014 -0.00483 D11 0.00157 0.00000 0.00020 -0.00005 0.00016 0.00172 D12 -3.13229 0.00001 0.00023 0.00002 0.00025 -3.13204 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004539 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-2.135561D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732443 0.552035 0.065769 2 6 0 -0.732444 0.552033 -0.065789 3 1 0 1.149301 1.478894 0.470110 4 1 0 -1.149305 1.478893 -0.470127 5 6 0 -1.515393 -0.469038 0.284136 6 1 0 -2.591372 -0.449199 0.191754 7 1 0 -1.138822 -1.395634 0.694582 8 6 0 1.515394 -0.469033 -0.284159 9 1 0 2.591373 -0.449192 -0.191776 10 1 0 1.138826 -1.395629 -0.694607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470782 0.000000 3 H 1.093769 2.165000 0.000000 4 H 2.165000 1.093769 2.483473 0.000000 5 C 2.478515 1.333433 3.305998 2.120700 0.000000 6 H 3.473627 2.127066 4.217542 2.497035 1.080120 7 H 2.773167 2.129957 3.680871 3.101542 1.081135 8 C 1.333433 2.478515 2.120700 3.305998 3.083606 9 H 2.127066 3.473627 2.497035 4.217542 4.134297 10 H 2.129957 2.773167 3.101542 3.680871 2.976808 6 7 8 9 10 6 H 0.000000 7 H 1.805125 0.000000 8 C 4.134297 2.976808 0.000000 9 H 5.196917 3.949145 1.080120 0.000000 10 H 3.949145 2.667870 1.081135 1.805125 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 -0.719454 0.543230 -0.152269 2 6 0 0.719454 0.543230 0.152269 3 1 0 -1.085363 1.470090 -0.603238 4 1 0 1.085363 1.470090 0.603238 5 6 0 1.538410 -0.477839 -0.102231 6 1 0 2.595812 -0.457999 0.117236 7 1 0 1.213232 -1.404436 -0.554482 8 6 0 -1.538410 -0.477839 0.102232 9 1 0 -2.595812 -0.458000 -0.117237 10 1 0 -1.213232 -1.404436 0.554482 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5144211 5.5944872 4.6171658 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 70.6104136679 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000047 0.000000 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) = 0.464522442816E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-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 0.000003412 -0.000004318 0.000000100 2 6 -0.000003422 -0.000004297 -0.000000083 3 1 0.000000203 -0.000000031 -0.000000405 4 1 -0.000000200 -0.000000043 0.000000391 5 6 0.000001014 0.000004512 -0.000000747 6 1 0.000000789 0.000000101 -0.000000345 7 1 0.000001374 -0.000000267 -0.000000077 8 6 -0.000001013 0.000004499 0.000000780 9 1 -0.000000786 0.000000107 0.000000324 10 1 -0.000001372 -0.000000264 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004512 RMS 0.000001916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005501 RMS 0.000001517 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 5 6 7 8 9 DE= -2.35D-08 DEPred=-2.14D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.01D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.02122 0.02244 0.02531 0.02944 Eigenvalues --- 0.02944 0.04821 0.14110 0.15574 0.15999 Eigenvalues --- 0.16000 0.16000 0.16029 0.16078 0.22000 Eigenvalues --- 0.33024 0.34288 0.35905 0.35927 0.35947 Eigenvalues --- 0.35978 0.38118 0.58261 0.65465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.09048229D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.88765 0.12300 0.00346 -0.01862 0.00452 Iteration 1 RMS(Cart)= 0.00003991 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 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R2 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R3 2.51982 -0.00001 -0.00001 0.00000 -0.00001 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.51982 -0.00001 -0.00001 0.00000 -0.00001 2.51982 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 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A2 2.16680 0.00000 -0.00001 0.00000 -0.00001 2.16680 A3 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A4 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A5 2.16680 0.00000 -0.00001 0.00000 -0.00001 2.16680 A6 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15125 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A9 1.97707 0.00000 0.00000 0.00000 0.00001 1.97707 A10 2.15125 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97707 0.00000 0.00000 0.00000 0.00001 1.97707 D1 0.75111 0.00000 -0.00008 0.00000 -0.00008 0.75103 D2 -2.37701 0.00000 -0.00007 0.00000 -0.00007 -2.37708 D3 -2.37701 0.00000 -0.00007 0.00000 -0.00007 -2.37708 D4 0.77806 0.00000 -0.00006 0.00000 -0.00006 0.77800 D5 3.12893 0.00000 0.00001 -0.00001 0.00001 3.12893 D6 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00484 D7 0.00172 0.00000 0.00002 -0.00001 0.00002 0.00174 D8 -3.13204 0.00000 0.00001 0.00000 0.00001 -3.13203 D9 3.12892 0.00000 0.00001 0.00000 0.00001 3.12893 D10 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00484 D11 0.00172 0.00000 0.00002 -0.00001 0.00002 0.00174 D12 -3.13204 0.00000 0.00001 0.00000 0.00000 -3.13203 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.069158D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3721 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.1486 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4747 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3721 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.1486 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.4747 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.2578 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.4632 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2777 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2578 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4632 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2777 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 43.0355 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.1925 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -136.1925 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 44.5794 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.2742 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.2769 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0987 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.4525 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 179.2742 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.2769 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0986 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -179.4525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732443 0.552035 0.065769 2 6 0 -0.732444 0.552033 -0.065789 3 1 0 1.149301 1.478894 0.470110 4 1 0 -1.149305 1.478893 -0.470127 5 6 0 -1.515393 -0.469038 0.284136 6 1 0 -2.591372 -0.449199 0.191754 7 1 0 -1.138822 -1.395634 0.694582 8 6 0 1.515394 -0.469033 -0.284159 9 1 0 2.591373 -0.449192 -0.191776 10 1 0 1.138826 -1.395629 -0.694607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470782 0.000000 3 H 1.093769 2.165000 0.000000 4 H 2.165000 1.093769 2.483473 0.000000 5 C 2.478515 1.333433 3.305998 2.120700 0.000000 6 H 3.473627 2.127066 4.217542 2.497035 1.080120 7 H 2.773167 2.129957 3.680871 3.101542 1.081135 8 C 1.333433 2.478515 2.120700 3.305998 3.083606 9 H 2.127066 3.473627 2.497035 4.217542 4.134297 10 H 2.129957 2.773167 3.101542 3.680871 2.976808 6 7 8 9 10 6 H 0.000000 7 H 1.805125 0.000000 8 C 4.134297 2.976808 0.000000 9 H 5.196917 3.949145 1.080120 0.000000 10 H 3.949145 2.667870 1.081135 1.805125 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 -0.719454 0.543230 -0.152269 2 6 0 0.719454 0.543230 0.152269 3 1 0 -1.085363 1.470090 -0.603238 4 1 0 1.085363 1.470090 0.603238 5 6 0 1.538410 -0.477839 -0.102231 6 1 0 2.595812 -0.457999 0.117236 7 1 0 1.213232 -1.404436 -0.554482 8 6 0 -1.538410 -0.477839 0.102232 9 1 0 -2.595812 -0.458000 -0.117237 10 1 0 -1.213232 -1.404436 0.554482 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5144211 5.5944872 4.6171658 ********************************************************************** 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 -- -0.54482 -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 0.05420 0.22630 -0.23244 -0.14597 -0.29116 3 1PY -0.08924 0.10313 -0.23131 0.13394 0.30507 4 1PZ 0.03971 -0.01370 0.01213 -0.12956 -0.11791 5 2 C 1S 0.50840 0.32405 -0.28404 -0.30965 -0.00227 6 1PX -0.05420 0.22630 0.23244 -0.14597 0.29116 7 1PY -0.08924 -0.10313 -0.23131 -0.13394 0.30507 8 1PZ -0.03971 -0.01370 -0.01213 -0.12956 0.11791 9 3 H 1S 0.18136 -0.13800 -0.19873 0.27755 0.26568 10 4 H 1S 0.18136 0.13800 -0.19873 -0.27755 0.26568 11 5 C 1S 0.36781 0.47758 0.37312 0.22775 0.04131 12 1PX -0.11686 -0.02857 0.10602 0.12951 0.34816 13 1PY 0.10338 0.09706 -0.13104 -0.29623 0.14091 14 1PZ 0.02204 0.02765 -0.01883 -0.11764 0.09464 15 6 H 1S 0.12216 0.21094 0.22886 0.17464 0.25330 16 7 H 1S 0.14536 0.17416 0.22756 0.26517 -0.14755 17 8 C 1S 0.36781 -0.47758 0.37312 -0.22775 0.04131 18 1PX 0.11686 -0.02857 -0.10602 0.12951 -0.34816 19 1PY 0.10338 -0.09706 -0.13104 0.29623 0.14091 20 1PZ -0.02204 0.02765 0.01883 -0.11764 -0.09464 21 9 H 1S 0.12216 -0.21094 0.22886 -0.17464 0.25330 22 10 H 1S 0.14536 -0.17416 0.22756 -0.26517 -0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S 0.00865 0.05360 0.08177 0.05076 0.02544 2 1PX -0.31054 -0.04404 0.06034 0.40071 -0.08553 3 1PY -0.30628 -0.24134 0.20670 -0.14846 0.32681 4 1PZ 0.00017 0.24781 -0.25008 0.11117 0.38973 5 2 C 1S 0.00865 -0.05360 -0.08177 0.05076 -0.02544 6 1PX 0.31054 -0.04404 0.06034 -0.40071 -0.08553 7 1PY -0.30628 0.24134 -0.20670 -0.14846 -0.32681 8 1PZ -0.00017 0.24781 -0.25008 -0.11117 0.38973 9 3 H 1S -0.11287 -0.17838 0.25738 -0.23391 0.14544 10 4 H 1S -0.11287 0.17838 -0.25738 -0.23391 -0.14544 11 5 C 1S -0.01895 -0.01252 0.01538 -0.00805 0.04585 12 1PX -0.15642 0.44843 0.19217 0.31086 -0.14289 13 1PY 0.40269 -0.07144 0.38442 0.11574 -0.06710 14 1PZ 0.16567 0.15123 0.08610 0.12736 0.42740 15 6 H 1S -0.09522 0.32548 0.17138 0.27260 -0.01835 16 7 H 1S -0.27100 -0.09249 -0.31054 -0.21706 -0.04653 17 8 C 1S -0.01895 0.01252 -0.01538 -0.00805 -0.04585 18 1PX 0.15642 0.44843 0.19217 -0.31086 -0.14289 19 1PY 0.40269 0.07144 -0.38442 0.11574 0.06710 20 1PZ -0.16567 0.15123 0.08610 -0.12736 0.42740 21 9 H 1S -0.09522 -0.32548 -0.17138 0.27260 0.01835 22 10 H 1S -0.27100 0.09249 0.31054 -0.21706 0.04653 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 -0.00902 -0.00688 0.27190 -0.03601 2 1PX 0.07225 0.08608 -0.09146 0.57613 -0.04525 3 1PY -0.11067 -0.16874 0.21620 -0.02104 -0.35060 4 1PZ -0.41746 -0.41344 0.49316 0.12137 0.20128 5 2 C 1S 0.00548 0.00902 -0.00688 -0.27190 -0.03601 6 1PX -0.07225 0.08608 0.09146 0.57613 0.04525 7 1PY -0.11067 0.16874 0.21620 0.02104 -0.35060 8 1PZ 0.41746 -0.41344 -0.49316 0.12137 -0.20128 9 3 H 1S 0.06056 -0.04697 -0.06011 0.05918 0.39830 10 4 H 1S 0.06056 0.04697 -0.06011 -0.05918 0.39830 11 5 C 1S -0.02270 -0.02398 0.03303 0.00370 -0.08192 12 1PX -0.07056 -0.07671 -0.10636 0.13602 0.01764 13 1PY -0.23481 -0.23124 -0.13212 0.00093 -0.29745 14 1PZ 0.49372 0.48053 0.40994 0.03069 -0.09042 15 6 H 1S 0.01038 0.00734 -0.01033 -0.21662 0.08778 16 7 H 1S 0.00857 -0.00158 0.00259 0.09532 -0.25140 17 8 C 1S -0.02270 0.02398 0.03303 -0.00370 -0.08192 18 1PX 0.07056 -0.07671 0.10636 0.13602 -0.01764 19 1PY -0.23481 0.23124 -0.13212 -0.00093 -0.29745 20 1PZ -0.49372 0.48053 -0.40994 0.03069 0.09042 21 9 H 1S 0.01038 -0.00734 -0.01033 0.21662 0.08778 22 10 H 1S 0.00857 0.00158 0.00259 -0.09532 -0.25140 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 -0.24522 0.39083 0.26637 0.04281 -0.23188 2 1PX -0.04803 -0.15177 -0.17599 0.22242 0.20501 3 1PY -0.29872 -0.22525 -0.14657 -0.12027 0.03921 4 1PZ 0.07868 0.03273 0.04455 0.08823 0.00861 5 2 C 1S 0.24522 -0.39083 0.26637 -0.04281 -0.23188 6 1PX -0.04803 -0.15177 0.17599 0.22242 -0.20501 7 1PY 0.29872 0.22525 -0.14657 0.12027 0.03921 8 1PZ 0.07868 0.03273 -0.04455 0.08822 -0.00861 9 3 H 1S 0.43705 -0.15047 -0.10874 0.14942 0.18346 10 4 H 1S -0.43705 0.15047 -0.10874 -0.14942 0.18346 11 5 C 1S -0.07951 0.19043 -0.09230 -0.17747 0.40735 12 1PX 0.07983 -0.22670 0.44252 -0.37062 0.11924 13 1PY 0.18247 0.36093 -0.12672 -0.07865 0.09187 14 1PZ 0.10778 0.11596 0.04472 -0.10392 0.05648 15 6 H 1S -0.04512 0.02366 -0.34985 0.45971 -0.39275 16 7 H 1S 0.30246 0.13356 0.13414 -0.08339 -0.15132 17 8 C 1S 0.07951 -0.19043 -0.09230 0.17747 0.40735 18 1PX 0.07983 -0.22670 -0.44252 -0.37062 -0.11924 19 1PY -0.18247 -0.36093 -0.12672 0.07865 0.09187 20 1PZ 0.10778 0.11596 -0.04472 -0.10392 -0.05648 21 9 H 1S 0.04512 -0.02366 -0.34985 -0.45971 -0.39275 22 10 H 1S -0.30246 -0.13356 0.13414 0.08339 -0.15132 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17916 0.01339 2 1PX 0.11236 0.02092 3 1PY -0.15711 0.28337 4 1PZ 0.10937 -0.08054 5 2 C 1S -0.17916 -0.01339 6 1PX -0.11236 0.02092 7 1PY -0.15711 -0.28337 8 1PZ -0.10937 -0.08054 9 3 H 1S 0.27959 -0.20742 10 4 H 1S 0.27959 0.20742 11 5 C 1S -0.20149 -0.37800 12 1PX 0.07840 0.06678 13 1PY 0.30193 0.14907 14 1PZ 0.14616 0.06873 15 6 H 1S 0.02449 0.16869 16 7 H 1S 0.42496 0.40845 17 8 C 1S -0.20149 0.37800 18 1PX -0.07840 0.06678 19 1PY 0.30193 -0.14907 20 1PZ -0.14616 0.06873 21 9 H 1S 0.02449 -0.16869 22 10 H 1S 0.42496 -0.40845 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 C 1S 0.26147 0.46085 -0.02298 0.10659 1.10586 6 1PX -0.46085 -0.63709 0.02241 -0.18305 0.01169 7 1PY -0.02298 -0.02241 0.09257 -0.01956 0.05837 8 1PZ -0.10659 -0.18305 0.01956 0.18110 0.02512 9 3 H 1S 0.56274 -0.27287 0.68032 -0.32759 -0.02064 10 4 H 1S -0.02064 -0.02969 0.01341 0.01623 0.56274 11 5 C 1S -0.00453 -0.01081 0.00785 -0.00458 0.32541 12 1PX 0.01840 0.02878 0.00177 0.02116 -0.32349 13 1PY 0.00050 -0.00663 -0.01071 -0.01217 0.38963 14 1PZ 0.01514 -0.00265 0.03009 -0.01011 0.09261 15 6 H 1S 0.05261 0.07809 -0.00600 0.01770 -0.01424 16 7 H 1S -0.01915 -0.02848 0.00013 -0.00392 0.00428 17 8 C 1S 0.32541 -0.30039 -0.39592 0.09594 -0.00453 18 1PX 0.32349 -0.11399 -0.40496 -0.05719 -0.01840 19 1PY 0.38963 -0.39578 -0.19113 0.39959 0.00050 20 1PZ -0.09261 -0.05572 0.40220 0.79961 -0.01514 21 9 H 1S -0.01424 -0.00119 0.00992 -0.00282 0.05261 22 10 H 1S 0.00428 0.01144 0.01451 -0.00338 -0.01915 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.02666 1.03798 8 1PZ 0.00894 0.03115 0.99012 9 3 H 1S 0.02969 0.01341 -0.01623 0.85877 10 4 H 1S 0.27287 0.68032 0.32759 -0.00239 0.85877 11 5 C 1S 0.30039 -0.39592 -0.09594 0.03270 -0.00798 12 1PX -0.11399 0.40496 -0.05719 -0.04104 0.00465 13 1PY 0.39578 -0.19113 -0.39959 0.00360 -0.02167 14 1PZ -0.05572 -0.40220 0.79961 0.07034 -0.01317 15 6 H 1S 0.00119 0.00992 0.00282 -0.01135 -0.02233 16 7 H 1S -0.01144 0.01451 0.00338 0.00638 0.08890 17 8 C 1S 0.01081 0.00785 0.00458 -0.00798 0.03270 18 1PX 0.02878 -0.00177 0.02116 -0.00465 0.04104 19 1PY 0.00663 -0.01071 0.01217 -0.02167 0.00360 20 1PZ -0.00265 -0.03009 -0.01011 0.01317 -0.07034 21 9 H 1S -0.07809 -0.00600 -0.01770 -0.02233 -0.01135 22 10 H 1S 0.02848 0.00013 0.00392 0.08890 0.00638 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.03933 1.09644 13 1PY -0.05134 0.04587 1.06593 14 1PZ -0.00989 0.02896 0.02953 1.04956 15 6 H 1S 0.55679 0.79037 0.04340 0.17568 0.85116 16 7 H 1S 0.55356 -0.27011 -0.68629 -0.34070 -0.00047 17 8 C 1S -0.01060 0.01277 0.01819 -0.03163 0.00386 18 1PX -0.01277 0.00768 -0.00471 0.00010 0.00206 19 1PY 0.01819 0.00471 0.04769 -0.09508 -0.00700 20 1PZ 0.03163 0.00010 0.09508 -0.13933 -0.01000 21 9 H 1S 0.00386 -0.00206 -0.00700 0.01000 0.00861 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX 0.00958 -0.03933 1.09644 19 1PY -0.00111 -0.05134 -0.04587 1.06593 20 1PZ -0.00728 0.00989 0.02896 -0.02953 1.04956 21 9 H 1S -0.00279 0.55679 -0.79037 0.04340 -0.17568 22 10 H 1S 0.01502 0.55356 0.27011 -0.68629 0.34070 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 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 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PX 0.97876 7 1PY 0.00000 1.03798 8 1PZ 0.00000 0.00000 0.99012 9 3 H 1S 0.00000 0.00000 0.00000 0.85877 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 5 C 1S 1.11920 12 1PX 0.00000 1.09644 13 1PY 0.00000 0.00000 1.06593 14 1PZ 0.00000 0.00000 0.00000 1.04956 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03798 8 1PZ 0.99012 9 3 H 1S 0.85877 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09644 13 1PY 1.06593 14 1PZ 1.04956 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04956 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112717 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858772 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331127 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.851163 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.112717 2 C -0.112717 3 H 0.141228 4 H 0.141228 5 C -0.331127 6 H 0.148837 7 H 0.153779 8 C -0.331127 9 H 0.148837 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028511 2 C 0.028511 5 C -0.028511 8 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= 7.061041366792D+01 E-N=-1.143412977302D+02 KE=-1.311229683769D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013614 2 O -0.942008 -0.919937 3 O -0.802819 -0.789240 4 O -0.683121 -0.673578 5 O -0.614224 -0.577709 6 O -0.544816 -0.475384 7 O -0.536713 -0.498301 8 O -0.471849 -0.460862 9 O -0.434986 -0.423350 10 O -0.413325 -0.383746 11 O -0.359000 -0.340429 12 V 0.019438 -0.241451 13 V 0.063593 -0.213472 14 V 0.159981 -0.164500 15 V 0.195745 -0.190145 16 V 0.210839 -0.215680 17 V 0.214464 -0.145231 18 V 0.217529 -0.160813 19 V 0.232869 -0.178395 20 V 0.233338 -0.205543 21 V 0.235898 -0.192309 22 V 0.242625 -0.195012 Total kinetic energy from orbitals=-1.311229683769D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C4H6|MPG15|19-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||r2_opt_kink||0,1|C,0.7324426137,0.5520351852,0.0657691903|C,-0.7 324442433,0.5520333793,-0.0657893438|H,1.149300849,1.4788944253,0.4701 102393|H,-1.1493050445,1.4788928145,-0.4701273357|C,-1.5153929334,-0.4 690379036,0.2841355664|H,-2.591372191,-0.4491991797,0.1917538824|H,-1. 1388224742,-1.3956341915,0.6945818005|C,1.5153940705,-0.4690329869,-0. 2841585936|H,2.5913732298,-0.4491918004,-0.1917763189|H,1.1388261234,- 1.3956291221,-0.6946074668||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 64522|RMSD=2.659e-009|RMSF=1.916e-006|Dipole=-0.0000001,0.0561615,0.00 00004|PG=C01 [X(C4H6)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:10:11 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kink.chk" ----------- r2_opt_kink ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7324426137,0.5520351852,0.0657691903 C,0,-0.7324442433,0.5520333793,-0.0657893438 H,0,1.149300849,1.4788944253,0.4701102393 H,0,-1.1493050445,1.4788928145,-0.4701273357 C,0,-1.5153929334,-0.4690379036,0.2841355664 H,0,-2.591372191,-0.4491991797,0.1917538824 H,0,-1.1388224742,-1.3956341915,0.6945818005 C,0,1.5153940705,-0.4690329869,-0.2841585936 H,0,2.5913732298,-0.4491918004,-0.1917763189 H,0,1.1388261234,-1.3956291221,-0.6946074668 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3721 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 124.1486 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.4747 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.3721 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 124.1486 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.4747 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 123.2578 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 123.4632 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2777 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.2578 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.4632 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2777 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 43.0355 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -136.1925 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -136.1925 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) 44.5794 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.2742 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.2769 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 0.0987 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -179.4525 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 179.2742 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) -0.2769 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) 0.0986 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,7) -179.4525 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732443 0.552035 0.065769 2 6 0 -0.732444 0.552033 -0.065789 3 1 0 1.149301 1.478894 0.470110 4 1 0 -1.149305 1.478893 -0.470127 5 6 0 -1.515393 -0.469038 0.284136 6 1 0 -2.591372 -0.449199 0.191754 7 1 0 -1.138822 -1.395634 0.694582 8 6 0 1.515394 -0.469033 -0.284159 9 1 0 2.591373 -0.449192 -0.191776 10 1 0 1.138826 -1.395629 -0.694607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470782 0.000000 3 H 1.093769 2.165000 0.000000 4 H 2.165000 1.093769 2.483473 0.000000 5 C 2.478515 1.333433 3.305998 2.120700 0.000000 6 H 3.473627 2.127066 4.217542 2.497035 1.080120 7 H 2.773167 2.129957 3.680871 3.101542 1.081135 8 C 1.333433 2.478515 2.120700 3.305998 3.083606 9 H 2.127066 3.473627 2.497035 4.217542 4.134297 10 H 2.129957 2.773167 3.101542 3.680871 2.976808 6 7 8 9 10 6 H 0.000000 7 H 1.805125 0.000000 8 C 4.134297 2.976808 0.000000 9 H 5.196917 3.949145 1.080120 0.000000 10 H 3.949145 2.667870 1.081135 1.805125 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 -0.719454 0.543230 -0.152269 2 6 0 0.719454 0.543230 0.152269 3 1 0 -1.085363 1.470090 -0.603238 4 1 0 1.085363 1.470090 0.603238 5 6 0 1.538410 -0.477839 -0.102231 6 1 0 2.595812 -0.457999 0.117236 7 1 0 1.213232 -1.404436 -0.554482 8 6 0 -1.538410 -0.477839 0.102232 9 1 0 -2.595812 -0.458000 -0.117237 10 1 0 -1.213232 -1.404436 0.554482 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5144211 5.5944872 4.6171658 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359571505190 1.026556558701 -0.287746709190 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.359571511910 1.026556489650 0.287746873682 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.051038503413 2.778066724909 -1.139955262263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.051038769527 2.778066947285 1.139954677053 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 C5 Shell 5 SP 6 bf 11 - 14 2.907173809738 -0.902985676275 -0.193189517456 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 H6 Shell 6 S 6 bf 15 - 15 4.905374603447 -0.865493453992 0.221544126049 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 H7 Shell 7 S 6 bf 16 - 16 2.292676171645 -2.653998739390 -1.047819596922 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 C8 Shell 8 SP 6 bf 17 - 20 -2.907173865340 -0.902985570544 0.193189593944 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 H9 Shell 9 S 6 bf 21 - 21 -4.905374454307 -0.865493629276 -0.221545041574 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 -2.292676293610 -2.653998658729 1.047819651775 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 70.6104136679 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\r2_opt_kink.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) = 0.464522442814E-01 A.U. after 2 cycles NFock= 1 Conv=0.48D-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 -- -0.54482 -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 0.05420 0.22630 -0.23244 -0.14597 -0.29116 3 1PY -0.08924 0.10313 -0.23131 0.13394 0.30507 4 1PZ 0.03971 -0.01370 0.01213 -0.12956 -0.11791 5 2 C 1S 0.50840 0.32405 -0.28404 -0.30965 -0.00227 6 1PX -0.05420 0.22630 0.23244 -0.14597 0.29116 7 1PY -0.08924 -0.10313 -0.23131 -0.13394 0.30507 8 1PZ -0.03971 -0.01370 -0.01213 -0.12956 0.11791 9 3 H 1S 0.18136 -0.13800 -0.19873 0.27755 0.26568 10 4 H 1S 0.18136 0.13800 -0.19873 -0.27755 0.26568 11 5 C 1S 0.36781 0.47758 0.37312 0.22775 0.04131 12 1PX -0.11686 -0.02857 0.10602 0.12951 0.34816 13 1PY 0.10338 0.09706 -0.13104 -0.29623 0.14091 14 1PZ 0.02204 0.02765 -0.01883 -0.11764 0.09464 15 6 H 1S 0.12216 0.21094 0.22886 0.17464 0.25330 16 7 H 1S 0.14536 0.17416 0.22756 0.26517 -0.14755 17 8 C 1S 0.36781 -0.47758 0.37312 -0.22775 0.04131 18 1PX 0.11686 -0.02857 -0.10602 0.12951 -0.34816 19 1PY 0.10338 -0.09706 -0.13104 0.29623 0.14091 20 1PZ -0.02204 0.02765 0.01883 -0.11764 -0.09464 21 9 H 1S 0.12216 -0.21094 0.22886 -0.17464 0.25330 22 10 H 1S 0.14536 -0.17416 0.22756 -0.26517 -0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S 0.00865 0.05360 0.08177 0.05076 0.02544 2 1PX -0.31054 -0.04404 0.06034 0.40071 -0.08553 3 1PY -0.30628 -0.24134 0.20670 -0.14846 0.32681 4 1PZ 0.00017 0.24781 -0.25008 0.11117 0.38973 5 2 C 1S 0.00865 -0.05360 -0.08177 0.05076 -0.02544 6 1PX 0.31054 -0.04404 0.06034 -0.40071 -0.08553 7 1PY -0.30628 0.24134 -0.20670 -0.14846 -0.32681 8 1PZ -0.00017 0.24781 -0.25008 -0.11117 0.38973 9 3 H 1S -0.11287 -0.17838 0.25738 -0.23391 0.14544 10 4 H 1S -0.11287 0.17838 -0.25738 -0.23391 -0.14544 11 5 C 1S -0.01895 -0.01252 0.01538 -0.00805 0.04585 12 1PX -0.15642 0.44843 0.19217 0.31086 -0.14289 13 1PY 0.40269 -0.07144 0.38442 0.11574 -0.06710 14 1PZ 0.16567 0.15123 0.08610 0.12736 0.42740 15 6 H 1S -0.09522 0.32548 0.17138 0.27260 -0.01835 16 7 H 1S -0.27100 -0.09249 -0.31054 -0.21706 -0.04653 17 8 C 1S -0.01895 0.01252 -0.01538 -0.00805 -0.04585 18 1PX 0.15642 0.44843 0.19217 -0.31086 -0.14289 19 1PY 0.40269 0.07144 -0.38442 0.11574 0.06710 20 1PZ -0.16567 0.15123 0.08610 -0.12736 0.42740 21 9 H 1S -0.09522 -0.32548 -0.17138 0.27260 0.01835 22 10 H 1S -0.27100 0.09249 0.31054 -0.21706 0.04653 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 -0.00902 -0.00688 0.27190 -0.03601 2 1PX 0.07225 0.08608 -0.09146 0.57613 -0.04525 3 1PY -0.11067 -0.16874 0.21620 -0.02104 -0.35060 4 1PZ -0.41746 -0.41344 0.49316 0.12137 0.20128 5 2 C 1S 0.00548 0.00902 -0.00688 -0.27190 -0.03601 6 1PX -0.07225 0.08608 0.09146 0.57613 0.04525 7 1PY -0.11067 0.16874 0.21620 0.02104 -0.35060 8 1PZ 0.41746 -0.41344 -0.49316 0.12137 -0.20128 9 3 H 1S 0.06056 -0.04697 -0.06011 0.05918 0.39830 10 4 H 1S 0.06056 0.04697 -0.06011 -0.05918 0.39830 11 5 C 1S -0.02270 -0.02398 0.03303 0.00370 -0.08192 12 1PX -0.07056 -0.07671 -0.10636 0.13602 0.01764 13 1PY -0.23481 -0.23124 -0.13212 0.00093 -0.29745 14 1PZ 0.49372 0.48053 0.40994 0.03069 -0.09042 15 6 H 1S 0.01038 0.00734 -0.01033 -0.21662 0.08778 16 7 H 1S 0.00857 -0.00158 0.00259 0.09532 -0.25140 17 8 C 1S -0.02270 0.02398 0.03303 -0.00370 -0.08192 18 1PX 0.07056 -0.07671 0.10636 0.13602 -0.01764 19 1PY -0.23481 0.23124 -0.13212 -0.00093 -0.29745 20 1PZ -0.49372 0.48053 -0.40994 0.03069 0.09042 21 9 H 1S 0.01038 -0.00734 -0.01033 0.21662 0.08778 22 10 H 1S 0.00857 0.00158 0.00259 -0.09532 -0.25140 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 -0.24522 0.39083 0.26637 0.04281 -0.23188 2 1PX -0.04803 -0.15177 -0.17599 0.22242 0.20501 3 1PY -0.29872 -0.22525 -0.14657 -0.12027 0.03921 4 1PZ 0.07868 0.03273 0.04455 0.08823 0.00861 5 2 C 1S 0.24522 -0.39083 0.26637 -0.04281 -0.23188 6 1PX -0.04803 -0.15177 0.17599 0.22242 -0.20501 7 1PY 0.29872 0.22525 -0.14657 0.12027 0.03921 8 1PZ 0.07868 0.03273 -0.04455 0.08822 -0.00861 9 3 H 1S 0.43705 -0.15047 -0.10874 0.14942 0.18346 10 4 H 1S -0.43705 0.15047 -0.10874 -0.14942 0.18346 11 5 C 1S -0.07951 0.19043 -0.09230 -0.17747 0.40735 12 1PX 0.07983 -0.22670 0.44252 -0.37062 0.11924 13 1PY 0.18247 0.36093 -0.12672 -0.07865 0.09187 14 1PZ 0.10778 0.11596 0.04472 -0.10392 0.05648 15 6 H 1S -0.04512 0.02366 -0.34985 0.45971 -0.39275 16 7 H 1S 0.30246 0.13356 0.13414 -0.08339 -0.15132 17 8 C 1S 0.07951 -0.19043 -0.09230 0.17747 0.40735 18 1PX 0.07983 -0.22670 -0.44252 -0.37062 -0.11924 19 1PY -0.18247 -0.36093 -0.12672 0.07865 0.09187 20 1PZ 0.10778 0.11596 -0.04472 -0.10392 -0.05648 21 9 H 1S 0.04512 -0.02366 -0.34985 -0.45971 -0.39275 22 10 H 1S -0.30247 -0.13356 0.13414 0.08339 -0.15132 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17916 0.01339 2 1PX 0.11236 0.02092 3 1PY -0.15711 0.28337 4 1PZ 0.10937 -0.08054 5 2 C 1S -0.17916 -0.01339 6 1PX -0.11236 0.02092 7 1PY -0.15711 -0.28337 8 1PZ -0.10937 -0.08054 9 3 H 1S 0.27959 -0.20742 10 4 H 1S 0.27959 0.20742 11 5 C 1S -0.20149 -0.37800 12 1PX 0.07840 0.06678 13 1PY 0.30193 0.14907 14 1PZ 0.14616 0.06873 15 6 H 1S 0.02449 0.16869 16 7 H 1S 0.42496 0.40845 17 8 C 1S -0.20149 0.37800 18 1PX -0.07840 0.06678 19 1PY 0.30193 -0.14907 20 1PZ -0.14616 0.06873 21 9 H 1S 0.02449 -0.16869 22 10 H 1S 0.42496 -0.40845 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 C 1S 0.26147 0.46085 -0.02298 0.10659 1.10586 6 1PX -0.46085 -0.63709 0.02241 -0.18305 0.01169 7 1PY -0.02298 -0.02241 0.09257 -0.01956 0.05837 8 1PZ -0.10659 -0.18305 0.01956 0.18110 0.02512 9 3 H 1S 0.56274 -0.27287 0.68032 -0.32759 -0.02064 10 4 H 1S -0.02064 -0.02969 0.01341 0.01623 0.56274 11 5 C 1S -0.00453 -0.01081 0.00785 -0.00458 0.32541 12 1PX 0.01840 0.02878 0.00177 0.02116 -0.32349 13 1PY 0.00050 -0.00663 -0.01071 -0.01217 0.38963 14 1PZ 0.01514 -0.00265 0.03009 -0.01011 0.09261 15 6 H 1S 0.05261 0.07809 -0.00600 0.01770 -0.01424 16 7 H 1S -0.01915 -0.02848 0.00013 -0.00392 0.00428 17 8 C 1S 0.32541 -0.30039 -0.39592 0.09594 -0.00453 18 1PX 0.32349 -0.11399 -0.40496 -0.05719 -0.01840 19 1PY 0.38963 -0.39578 -0.19113 0.39959 0.00050 20 1PZ -0.09261 -0.05572 0.40220 0.79961 -0.01514 21 9 H 1S -0.01424 -0.00119 0.00992 -0.00282 0.05261 22 10 H 1S 0.00428 0.01144 0.01451 -0.00338 -0.01915 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.02666 1.03798 8 1PZ 0.00894 0.03115 0.99012 9 3 H 1S 0.02969 0.01341 -0.01623 0.85877 10 4 H 1S 0.27287 0.68032 0.32759 -0.00239 0.85877 11 5 C 1S 0.30039 -0.39592 -0.09594 0.03270 -0.00798 12 1PX -0.11399 0.40496 -0.05719 -0.04104 0.00465 13 1PY 0.39578 -0.19113 -0.39959 0.00360 -0.02167 14 1PZ -0.05572 -0.40220 0.79961 0.07034 -0.01317 15 6 H 1S 0.00119 0.00992 0.00282 -0.01135 -0.02233 16 7 H 1S -0.01144 0.01451 0.00338 0.00638 0.08890 17 8 C 1S 0.01081 0.00785 0.00458 -0.00798 0.03270 18 1PX 0.02878 -0.00177 0.02116 -0.00465 0.04104 19 1PY 0.00663 -0.01071 0.01217 -0.02167 0.00360 20 1PZ -0.00265 -0.03009 -0.01011 0.01317 -0.07034 21 9 H 1S -0.07809 -0.00600 -0.01770 -0.02233 -0.01135 22 10 H 1S 0.02848 0.00013 0.00392 0.08890 0.00638 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.03933 1.09644 13 1PY -0.05134 0.04587 1.06593 14 1PZ -0.00989 0.02896 0.02953 1.04956 15 6 H 1S 0.55679 0.79037 0.04340 0.17568 0.85116 16 7 H 1S 0.55356 -0.27011 -0.68629 -0.34070 -0.00047 17 8 C 1S -0.01060 0.01277 0.01819 -0.03163 0.00386 18 1PX -0.01277 0.00768 -0.00471 0.00010 0.00206 19 1PY 0.01819 0.00471 0.04769 -0.09508 -0.00700 20 1PZ 0.03163 0.00010 0.09508 -0.13933 -0.01000 21 9 H 1S 0.00386 -0.00206 -0.00700 0.01000 0.00861 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX 0.00958 -0.03933 1.09644 19 1PY -0.00111 -0.05134 -0.04587 1.06593 20 1PZ -0.00728 0.00989 0.02896 -0.02953 1.04956 21 9 H 1S -0.00279 0.55679 -0.79037 0.04340 -0.17568 22 10 H 1S 0.01502 0.55356 0.27011 -0.68629 0.34070 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 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 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PX 0.97876 7 1PY 0.00000 1.03798 8 1PZ 0.00000 0.00000 0.99012 9 3 H 1S 0.00000 0.00000 0.00000 0.85877 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 5 C 1S 1.11920 12 1PX 0.00000 1.09644 13 1PY 0.00000 0.00000 1.06593 14 1PZ 0.00000 0.00000 0.00000 1.04956 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03798 8 1PZ 0.99012 9 3 H 1S 0.85877 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09644 13 1PY 1.06593 14 1PZ 1.04956 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04956 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112717 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858772 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331127 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.851163 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.112717 2 C -0.112717 3 H 0.141228 4 H 0.141228 5 C -0.331127 6 H 0.148837 7 H 0.153779 8 C -0.331127 9 H 0.148837 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028511 2 C 0.028511 5 C -0.028511 8 C -0.028511 APT charges: 1 1 C -0.085376 2 C -0.085376 3 H 0.149128 4 H 0.149128 5 C -0.427443 6 H 0.195531 7 H 0.168151 8 C -0.427443 9 H 0.195531 10 H 0.168151 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063752 2 C 0.063752 5 C -0.063761 8 C -0.063761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061041366792D+01 E-N=-1.143412977318D+02 KE=-1.311229683731D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013614 2 O -0.942008 -0.919937 3 O -0.802819 -0.789240 4 O -0.683121 -0.673578 5 O -0.614224 -0.577709 6 O -0.544816 -0.475384 7 O -0.536713 -0.498301 8 O -0.471849 -0.460862 9 O -0.434986 -0.423350 10 O -0.413325 -0.383746 11 O -0.359000 -0.340429 12 V 0.019438 -0.241451 13 V 0.063593 -0.213472 14 V 0.159981 -0.164500 15 V 0.195745 -0.190145 16 V 0.210839 -0.215680 17 V 0.214464 -0.145231 18 V 0.217529 -0.160813 19 V 0.232869 -0.178395 20 V 0.233338 -0.205543 21 V 0.235898 -0.192309 22 V 0.242625 -0.195012 Total kinetic energy from orbitals=-1.311229683731D+01 Exact polarizability: 50.206 0.000 36.605 -3.204 0.000 11.226 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 --- -1.6527 -0.4009 -0.1112 0.6554 1.4957 3.8061 Low frequencies --- 77.9436 281.9669 431.3467 Diagonal vibrational polarizability: 1.8277348 2.9959043 5.6198087 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 -- 77.9436 281.9669 431.3467 Red. masses -- 1.6802 2.2351 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7313 7.4249 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 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 0.05 0.07 0.07 3 1 -0.15 0.17 0.44 0.03 0.04 0.24 0.12 -0.16 -0.20 4 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 0.12 0.16 -0.20 5 6 -0.07 -0.06 0.08 0.20 0.05 0.02 -0.04 0.02 -0.04 6 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 0.04 0.02 -0.49 7 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 -0.27 -0.07 0.29 8 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 -0.04 -0.02 -0.04 9 1 0.04 -0.05 0.07 -0.22 0.35 0.07 0.04 -0.02 -0.49 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 -0.27 0.07 0.29 4 5 6 A A A Frequencies -- 601.6958 675.2087 915.3991 Red. masses -- 1.7109 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8404 0.5698 5.0019 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 6 -0.09 -0.14 0.02 -0.03 -0.02 0.11 -0.08 -0.01 -0.02 3 1 0.02 0.12 -0.07 0.08 0.01 -0.08 -0.02 -0.06 -0.03 4 1 0.02 -0.12 -0.07 -0.08 0.01 0.08 0.02 -0.06 0.03 5 6 0.05 -0.03 -0.02 -0.02 0.02 0.00 -0.12 -0.01 -0.03 6 1 0.11 0.38 -0.29 0.08 0.17 -0.52 -0.14 0.52 0.16 7 1 0.27 -0.24 0.28 -0.15 -0.12 0.36 0.36 -0.16 0.02 8 6 0.05 0.03 -0.02 0.02 0.02 0.00 0.12 -0.01 0.03 9 1 0.11 -0.38 -0.29 -0.08 0.17 0.52 0.14 0.52 -0.16 10 1 0.27 0.24 0.28 0.15 -0.12 -0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3399 972.9734 1038.6897 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9886 4.7898 38.7336 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 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 3 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 4 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 5 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 6 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 7 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 8 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 9 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 10 1 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1666 1046.8632 1136.8698 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0958 134.8207 0.0671 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 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 -0.11 -0.06 -0.09 3 1 -0.02 0.00 0.02 -0.02 0.02 0.04 0.61 0.11 0.00 4 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 -0.61 0.11 0.00 5 6 -0.02 -0.04 0.11 0.03 0.05 -0.10 -0.02 0.05 0.02 6 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 -0.04 -0.04 0.01 7 1 0.09 0.19 -0.46 -0.13 -0.18 0.46 -0.27 0.12 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 0.02 0.05 -0.02 9 1 -0.09 0.18 0.43 -0.08 0.21 0.42 0.04 -0.04 -0.01 10 1 -0.09 0.19 0.46 -0.13 0.18 0.46 0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3610 1285.9627 1328.6413 Red. masses -- 1.1426 1.3860 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3135 0.2115 10.9210 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 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 3 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 4 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 5 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 6 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 7 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 16 17 18 A A A Frequencies -- 1350.5187 1778.4001 1789.4399 Red. masses -- 1.2726 8.4041 9.0934 Frc consts -- 1.3675 15.6603 17.1558 IR Inten -- 24.4804 2.3347 0.9385 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 0.37 0.28 -0.05 2 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 3 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 4 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 5 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 6 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 7 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 9 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5639 2723.6013 2746.5523 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3669 0.0497 73.6494 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 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 3 1 0.13 -0.33 0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 4 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 5 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 6 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 7 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 9 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 10 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6187 2784.5630 2790.5986 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3401 140.9112 74.7525 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 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.20 0.53 -0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 4 1 0.20 0.53 0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 5 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 6 1 0.24 -0.01 0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 7 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 8 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 9 1 -0.24 -0.01 -0.04 0.49 -0.01 0.10 0.49 -0.01 0.10 10 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 83.88519 322.59278 390.87641 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) 1.03253 0.26849 0.22159 Rotational constants (GHZ): 21.51442 5.59449 4.61717 Zero-point vibrational energy 206184.1 (Joules/Mol) 49.27918 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.14 405.69 620.61 865.70 971.47 (Kelvin) 1317.05 1345.74 1399.89 1494.44 1503.76 1506.20 1635.70 1811.94 1850.21 1911.62 1943.09 2558.72 2574.60 3915.72 3918.65 3951.67 3960.40 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 7.862 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 0.249698D-23 -23.602586 -54.346962 Total V=0 0.330566D+13 12.519258 28.826656 Vib (Bot) 0.434276D-35 -35.362234 -81.424552 Vib (Bot) 1 0.264304D+01 0.422104 0.971931 Vib (Bot) 2 0.681150D+00 -0.166757 -0.383973 Vib (Bot) 3 0.403517D+00 -0.394139 -0.907538 Vib (Bot) 4 0.247732D+00 -0.606018 -1.395408 Vib (V=0) 0.574923D+01 0.759610 1.749066 Vib (V=0) 1 0.318992D+01 0.503780 1.159996 Vib (V=0) 2 0.134496D+01 0.128711 0.296368 Vib (V=0) 3 0.114252D+01 0.057862 0.133232 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 0.000003412 -0.000004318 0.000000099 2 6 -0.000003421 -0.000004296 -0.000000083 3 1 0.000000202 -0.000000031 -0.000000405 4 1 -0.000000200 -0.000000043 0.000000391 5 6 0.000001015 0.000004512 -0.000000747 6 1 0.000000789 0.000000101 -0.000000344 7 1 0.000001374 -0.000000267 -0.000000077 8 6 -0.000001013 0.000004498 0.000000780 9 1 -0.000000786 0.000000107 0.000000324 10 1 -0.000001372 -0.000000263 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004512 RMS 0.000001916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005501 RMS 0.000001517 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 --- 0.10540 0.10952 0.11245 0.13355 0.14014 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77716 0.78879 Angle between quadratic step and forces= 81.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005269 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 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R2 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R3 2.51982 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.51982 -0.00001 0.00000 -0.00001 -0.00001 2.51982 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 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A2 2.16680 0.00000 0.00000 -0.00001 -0.00001 2.16680 A3 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A4 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A5 2.16680 0.00000 0.00000 -0.00001 -0.00001 2.16680 A6 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15125 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A9 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 A10 2.15125 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 D1 0.75111 0.00000 0.00000 -0.00010 -0.00010 0.75101 D2 -2.37701 0.00000 0.00000 -0.00009 -0.00009 -2.37710 D3 -2.37701 0.00000 0.00000 -0.00009 -0.00009 -2.37710 D4 0.77806 0.00000 0.00000 -0.00008 -0.00008 0.77798 D5 3.12893 0.00000 0.00000 0.00001 0.00001 3.12893 D6 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D7 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 D8 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D9 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D10 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D11 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 D12 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.146666D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3721 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.1486 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4747 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3721 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.1486 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.4747 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.2578 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.4632 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2777 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2578 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4632 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2777 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 43.0355 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.1925 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -136.1925 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 44.5794 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.2742 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.2769 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0987 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.4525 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 179.2742 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.2769 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0986 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -179.4525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C4H6|MPG15|19-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||r2_opt _kink||0,1|C,0.7324426137,0.5520351852,0.0657691903|C,-0.7324442433,0. 5520333793,-0.0657893438|H,1.149300849,1.4788944253,0.4701102393|H,-1. 1493050445,1.4788928145,-0.4701273357|C,-1.5153929334,-0.4690379036,0. 2841355664|H,-2.591372191,-0.4491991797,0.1917538824|H,-1.1388224742,- 1.3956341915,0.6945818005|C,1.5153940705,-0.4690329869,-0.2841585936|H ,2.5913732298,-0.4491918004,-0.1917763189|H,1.1388261234,-1.3956291221 ,-0.6946074668||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=4 .774e-010|RMSF=1.916e-006|ZeroPoint=0.0785314|Thermal=0.0834481|Dipole =-0.0000001,0.0561615,0.0000004|DipoleDeriv=0.062202,-0.0144412,-0.017 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LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. 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 Mon Feb 19 13:10:14 2018.