Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6092. 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 15-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 1 Butadiene MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50582 -0.51056 0.00006 C -1.50582 -0.51056 -0.00006 C -0.73419 0.57907 0.00008 C 0.73419 0.57907 -0.00008 H 2.58543 -0.46781 -0.00006 H -2.58543 -0.46781 0.00007 H -1.18438 1.57702 0.00033 H 1.18438 1.57702 -0.00033 H -1.1204 -1.52025 -0.00032 H 1.1204 -1.52025 0.00032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3352 estimate D2E/DX2 ! ! R2 R(1,5) 1.0805 estimate D2E/DX2 ! ! R3 R(1,10) 1.0807 estimate D2E/DX2 ! ! R4 R(2,3) 1.3352 estimate D2E/DX2 ! ! R5 R(2,6) 1.0805 estimate D2E/DX2 ! ! R6 R(2,9) 1.0807 estimate D2E/DX2 ! ! R7 R(3,4) 1.4684 estimate D2E/DX2 ! ! R8 R(3,7) 1.0948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0948 estimate D2E/DX2 ! ! A1 A(4,1,5) 123.0367 estimate D2E/DX2 ! ! A2 A(4,1,10) 123.8027 estimate D2E/DX2 ! ! A3 A(5,1,10) 113.1605 estimate D2E/DX2 ! ! A4 A(3,2,6) 123.0367 estimate D2E/DX2 ! ! A5 A(3,2,9) 123.8027 estimate D2E/DX2 ! ! A6 A(6,2,9) 113.1605 estimate D2E/DX2 ! ! A7 A(2,3,4) 125.3045 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.4145 estimate D2E/DX2 ! ! A9 A(4,3,7) 114.281 estimate D2E/DX2 ! ! A10 A(1,4,3) 125.3045 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.4145 estimate D2E/DX2 ! ! A12 A(3,4,8) 114.281 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -179.9994 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -0.0002 estimate D2E/DX2 ! ! D3 D(10,1,4,3) -0.0004 estimate D2E/DX2 ! ! D4 D(10,1,4,8) 179.9988 estimate D2E/DX2 ! ! D5 D(6,2,3,4) -179.9999 estimate D2E/DX2 ! ! D6 D(6,2,3,7) -0.0007 estimate D2E/DX2 ! ! D7 D(9,2,3,4) -0.0003 estimate D2E/DX2 ! ! D8 D(9,2,3,7) 179.999 estimate D2E/DX2 ! ! D9 D(2,3,4,1) -0.0238 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 179.9769 estimate D2E/DX2 ! ! D11 D(7,3,4,1) 179.9769 estimate D2E/DX2 ! ! D12 D(7,3,4,8) -0.0224 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 1.505820 -0.510564 0.000060 2 6 0 -1.505820 -0.510564 -0.000061 3 6 0 -0.734186 0.579072 0.000081 4 6 0 0.734186 0.579072 -0.000081 5 1 0 2.585426 -0.467811 -0.000059 6 1 0 -2.585426 -0.467811 0.000066 7 1 0 -1.184377 1.577016 0.000326 8 1 0 1.184377 1.577017 -0.000325 9 1 0 -1.120404 -1.520251 -0.000318 10 1 0 1.120404 -1.520251 0.000319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011640 0.000000 3 C 2.490970 1.335188 0.000000 4 C 1.335188 2.490970 1.468372 0.000000 5 H 1.080452 4.091469 3.480774 2.126747 0.000000 6 H 4.091469 1.080452 2.126747 3.480774 5.170852 7 H 3.405165 2.112183 1.094790 2.162586 4.288675 8 H 2.112184 3.405166 2.162586 1.094790 2.478762 9 H 2.813631 1.080747 2.134554 2.801189 3.852377 10 H 1.080747 2.813631 2.801189 2.134554 1.803862 6 7 8 9 10 6 H 0.000000 7 H 2.478761 0.000000 8 H 4.288675 2.368754 0.000000 9 H 1.803862 3.097928 3.860710 0.000000 10 H 3.852377 3.860710 3.097929 2.240808 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 1.505820 -0.510564 0.000060 2 6 0 -1.505820 -0.510564 -0.000061 3 6 0 -0.734186 0.579072 0.000081 4 6 0 0.734186 0.579072 -0.000081 5 1 0 2.585426 -0.467811 -0.000059 6 1 0 -2.585426 -0.467811 0.000066 7 1 0 -1.184377 1.577016 0.000326 8 1 0 1.184377 1.577017 -0.000325 9 1 0 -1.120404 -1.520251 -0.000318 10 1 0 1.120404 -1.520251 0.000319 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7086990 5.8637005 4.5697646 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845587372937 -0.964826544073 0.000113194595 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 -2.845587437906 -0.964826352457 -0.000115462267 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 C3 Shell 3 SP 6 bf 9 - 12 -1.387410433755 1.094287222980 0.000152878844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.387410507442 1.094287129556 -0.000153256789 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.885747047078 -0.884035151403 -0.000111682814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.885747106606 -0.884034822408 0.000124532952 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 19 - 19 -2.238148067751 2.980128107580 0.000615861747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.238148268426 2.980129846595 -0.000614349966 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.117256814915 -2.872858286914 -0.000601121883 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 2.117256621464 -2.872858429485 0.000602633664 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 70.7007385754 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) = 0.469143531024E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 -- -1.03446 -0.94038 -0.80966 -0.67662 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01106 0.07398 0.16135 0.18989 0.21340 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23004 0.23269 0.23401 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80966 -0.67662 -0.62059 1 1 C 1S 0.37190 0.47546 0.36564 -0.23634 0.05429 2 1PX -0.11235 -0.02037 0.09063 -0.13520 0.36363 3 1PY 0.10745 0.10580 -0.13992 0.32959 0.13861 4 1PZ -0.00001 -0.00002 0.00001 -0.00007 -0.00005 5 2 C 1S 0.37190 -0.47546 0.36564 0.23634 0.05429 6 1PX 0.11235 -0.02037 -0.09063 -0.13519 -0.36363 7 1PY 0.10745 -0.10580 -0.13992 -0.32959 0.13861 8 1PZ 0.00001 -0.00002 -0.00001 -0.00007 0.00005 9 3 C 1S 0.50461 -0.32706 -0.29114 -0.30671 -0.01061 10 1PX 0.05709 0.22297 -0.22206 0.16545 -0.30689 11 1PY -0.09625 0.10784 -0.24420 -0.13907 0.30648 12 1PZ -0.00002 0.00001 -0.00001 -0.00007 0.00006 13 4 C 1S 0.50461 0.32706 -0.29114 0.30671 -0.01061 14 1PX -0.05709 0.22297 0.22206 0.16545 0.30689 15 1PY -0.09625 -0.10784 -0.24420 0.13907 0.30648 16 1PZ 0.00002 0.00001 0.00001 -0.00007 -0.00006 17 5 H 1S 0.12400 0.21217 0.21784 -0.19463 0.26275 18 6 H 1S 0.12400 -0.21217 0.21784 0.19463 0.26275 19 7 H 1S 0.17937 -0.14394 -0.20648 -0.26388 0.26150 20 8 H 1S 0.17937 0.14394 -0.20648 0.26388 0.26150 21 9 H 1S 0.15107 -0.16815 0.23393 0.26256 -0.14131 22 10 H 1S 0.15107 0.16816 0.23393 -0.26256 -0.14131 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 1 1 C 1S -0.01550 -0.04064 0.03628 -0.00192 -0.00005 2 1PX -0.11869 0.49603 0.11051 0.32809 0.00005 3 1PY 0.44656 0.03498 0.39243 0.12050 -0.00012 4 1PZ -0.00009 -0.00013 0.00013 -0.00004 0.43717 5 2 C 1S -0.01550 0.04064 -0.03628 -0.00192 0.00005 6 1PX 0.11869 0.49603 0.11051 -0.32809 0.00010 7 1PY 0.44656 -0.03498 -0.39243 0.12050 0.00010 8 1PZ 0.00009 -0.00013 0.00013 0.00010 0.43717 9 3 C 1S 0.01060 0.04939 0.08360 0.05113 -0.00005 10 1PX -0.29686 0.01393 0.00458 0.42195 0.00004 11 1PY -0.31270 -0.28806 0.35727 -0.14991 -0.00035 12 1PZ 0.00000 -0.00017 0.00039 -0.00002 0.55577 13 4 C 1S 0.01060 -0.04939 -0.08360 0.05113 0.00004 14 1PX 0.29686 0.01393 0.00458 -0.42195 0.00009 15 1PY -0.31270 0.28806 -0.35727 -0.14991 0.00036 16 1PZ 0.00000 -0.00017 0.00039 0.00009 0.55577 17 5 H 1S -0.08492 0.33758 0.11952 0.27501 -0.00003 18 6 H 1S -0.08492 -0.33758 -0.11952 0.27501 -0.00001 19 7 H 1S -0.11682 -0.16705 0.31701 -0.23576 -0.00020 20 8 H 1S -0.11682 0.16705 -0.31701 -0.23576 0.00023 21 9 H 1S -0.28174 0.15361 0.28817 -0.20855 -0.00011 22 10 H 1S -0.28174 -0.15361 -0.28817 -0.20855 0.00013 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01106 0.07398 0.16135 0.18989 1 1 C 1S 0.00001 0.00001 -0.00002 0.01008 0.09236 2 1PX 0.00004 0.00005 0.00006 0.14130 -0.02264 3 1PY 0.00013 0.00014 0.00006 0.00655 0.32164 4 1PZ 0.56533 0.55577 0.42474 -0.00002 -0.00005 5 2 C 1S 0.00001 -0.00001 -0.00002 -0.01008 0.09237 6 1PX -0.00005 0.00005 -0.00006 0.14130 0.02264 7 1PY 0.00013 -0.00014 0.00006 -0.00655 0.32164 8 1PZ -0.56533 0.55577 -0.42474 -0.00002 0.00005 9 3 C 1S 0.00000 0.00001 0.00001 0.27621 0.02275 10 1PX -0.00004 -0.00005 0.00005 0.58437 0.01528 11 1PY 0.00006 0.00009 -0.00013 -0.02534 0.40257 12 1PZ -0.42474 -0.43717 0.56533 -0.00006 0.00012 13 4 C 1S 0.00000 -0.00001 0.00001 -0.27621 0.02275 14 1PX 0.00004 -0.00005 -0.00005 0.58437 -0.01528 15 1PY 0.00006 -0.00009 -0.00013 0.02534 0.40257 16 1PZ 0.42474 -0.43717 -0.56533 -0.00006 -0.00012 17 5 H 1S -0.00001 0.00000 0.00001 -0.22263 -0.08041 18 6 H 1S -0.00001 0.00000 0.00000 0.22263 -0.08041 19 7 H 1S -0.00003 0.00003 0.00004 0.05718 -0.39952 20 8 H 1S -0.00003 -0.00003 0.00004 -0.05719 -0.39952 21 9 H 1S 0.00000 0.00000 0.00000 -0.09296 0.24209 22 10 H 1S 0.00000 0.00000 0.00000 0.09296 0.24209 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21559 0.21593 0.23004 0.23269 1 1 C 1S 0.12983 0.16680 0.11797 0.42494 -0.19122 2 1PX -0.16533 -0.16646 -0.44922 0.05121 -0.37582 3 1PY -0.08771 0.42952 0.08801 -0.17525 -0.07590 4 1PZ 0.00004 -0.00008 0.00003 0.00004 0.00005 5 2 C 1S -0.12982 -0.16680 0.11797 0.42494 0.19121 6 1PX -0.16531 -0.16646 0.44923 -0.05121 -0.37581 7 1PY 0.08772 -0.42952 0.08800 -0.17525 0.07589 8 1PZ 0.00004 -0.00008 -0.00004 -0.00003 0.00005 9 3 C 1S 0.34730 0.30076 -0.25757 -0.01804 0.04065 10 1PX -0.00539 -0.15512 0.16018 0.03876 0.23899 11 1PY 0.22302 -0.31556 0.16327 0.14162 -0.13266 12 1PZ 0.00003 -0.00003 0.00003 0.00004 -0.00005 13 4 C 1S -0.34731 -0.30076 -0.25757 -0.01805 -0.04064 14 1PX -0.00540 -0.15512 -0.16018 -0.03876 0.23900 15 1PY -0.22301 0.31556 0.16328 0.14162 0.13266 16 1PZ 0.00003 -0.00003 -0.00003 -0.00004 -0.00005 17 5 H 1S 0.06423 0.00020 0.33857 -0.32288 0.46054 18 6 H 1S -0.06423 -0.00020 0.33858 -0.32288 -0.46053 19 7 H 1S -0.45318 -0.02045 0.10141 -0.07558 0.15760 20 8 H 1S 0.45318 0.02045 0.10140 -0.07558 -0.15761 21 9 H 1S 0.26122 -0.21322 -0.18155 -0.39274 0.05604 22 10 H 1S -0.26123 0.21322 -0.18155 -0.39274 -0.05605 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S 0.14759 0.36575 2 1PX 0.14236 -0.08249 3 1PY 0.30631 -0.16422 4 1PZ -0.00008 0.00004 5 2 C 1S 0.14760 -0.36575 6 1PX -0.14237 -0.08249 7 1PY 0.30631 0.16422 8 1PZ 0.00008 0.00004 9 3 C 1S -0.30097 -0.02262 10 1PX 0.24431 -0.00035 11 1PY -0.09023 -0.30141 12 1PZ -0.00005 -0.00004 13 4 C 1S -0.30097 0.02262 14 1PX -0.24430 -0.00035 15 1PY -0.09023 0.30141 16 1PZ 0.00005 -0.00005 17 5 H 1S -0.24482 -0.15191 18 6 H 1S -0.24483 0.15191 19 7 H 1S 0.33462 0.21760 20 8 H 1S 0.33462 -0.21760 21 9 H 1S 0.18385 0.41312 22 10 H 1S 0.18385 -0.41312 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.03685 1.10349 3 1PY -0.05120 0.05237 1.07863 4 1PZ 0.00000 -0.00002 -0.00002 1.02143 5 2 C 1S -0.01938 0.01239 0.00788 0.00002 1.12017 6 1PX -0.01239 0.00432 0.00365 -0.00001 -0.03685 7 1PY 0.00788 -0.00365 -0.02156 0.00008 -0.05120 8 1PZ -0.00002 -0.00001 -0.00008 -0.25695 0.00000 9 3 C 1S -0.00324 0.02089 0.00645 -0.00001 0.32473 10 1PX -0.01264 0.03209 -0.01329 0.00000 -0.27869 11 1PY 0.01101 0.00251 0.00861 -0.00002 -0.42424 12 1PZ 0.00000 -0.00001 0.00001 0.00570 -0.00005 13 4 C 1S 0.32473 -0.30657 0.41107 -0.00005 -0.00324 14 1PX 0.27869 -0.11006 0.33492 0.00004 0.01264 15 1PY -0.42424 0.34971 -0.37419 0.00024 0.01101 16 1PZ 0.00005 0.00005 0.00024 0.96617 0.00000 17 5 H 1S 0.55663 0.80863 0.06297 -0.00010 0.00666 18 6 H 1S 0.00666 -0.00197 -0.00507 -0.00001 0.55663 19 7 H 1S 0.03978 -0.03297 0.04038 -0.00005 -0.00910 20 8 H 1S -0.00910 0.00393 -0.02505 0.00001 0.03978 21 9 H 1S 0.00204 -0.01234 0.00035 -0.00001 0.55321 22 10 H 1S 0.55321 -0.31621 -0.74846 0.00019 0.00204 6 7 8 9 10 6 1PX 1.10349 7 1PY -0.05237 1.07863 8 1PZ -0.00002 0.00002 1.02143 9 3 C 1S 0.30657 0.41107 0.00005 1.10540 10 1PX -0.11006 -0.33492 0.00004 -0.01492 0.98046 11 1PY -0.34971 -0.37419 -0.00024 0.06265 -0.03418 12 1PZ 0.00005 -0.00024 0.96617 0.00001 -0.00001 13 4 C 1S -0.02089 0.00645 0.00001 0.26352 0.47548 14 1PX 0.03209 0.01329 0.00000 -0.47548 -0.67123 15 1PY -0.00251 0.00861 0.00002 -0.02946 -0.02882 16 1PZ -0.00001 -0.00001 0.00570 0.00006 0.00010 17 5 H 1S 0.00197 -0.00507 0.00000 0.05299 0.07935 18 6 H 1S -0.80863 0.06297 0.00010 -0.01489 -0.00207 19 7 H 1S -0.00393 -0.02505 -0.00001 0.56164 -0.33117 20 8 H 1S 0.03297 0.04038 0.00005 -0.02342 -0.02466 21 9 H 1S 0.31621 -0.74846 -0.00019 0.00425 0.01019 22 10 H 1S 0.01234 0.00035 0.00001 -0.02034 -0.02744 11 12 13 14 15 11 1PY 1.04934 12 1PZ 0.00002 0.97857 13 4 C 1S -0.02946 -0.00006 1.10540 14 1PX 0.02882 0.00010 0.01492 0.98046 15 1PY 0.08297 0.00001 0.06265 0.03418 1.04934 16 1PZ -0.00001 0.25695 -0.00001 0.00000 -0.00002 17 5 H 1S -0.00774 -0.00001 -0.01489 0.00207 0.01065 18 6 H 1S 0.01065 0.00000 0.05299 -0.07935 -0.00774 19 7 H 1S 0.73546 0.00018 -0.02342 0.02466 0.00524 20 8 H 1S 0.00524 -0.00001 0.56164 0.33117 0.73546 21 9 H 1S 0.01690 0.00000 -0.02034 0.02744 0.00067 22 10 H 1S 0.00067 0.00000 0.00425 -0.01019 0.01690 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00001 0.00714 0.85171 19 7 H 1S 0.00001 -0.01325 -0.02251 0.86233 20 8 H 1S -0.00018 -0.02251 -0.01325 -0.01267 0.86233 21 9 H 1S 0.00000 -0.00269 -0.00076 0.08907 0.00663 22 10 H 1S 0.00000 -0.00076 -0.00269 0.00663 0.08907 21 22 21 9 H 1S 0.84846 22 10 H 1S 0.03307 0.84846 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.10349 3 1PY 0.00000 0.00000 1.07863 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12017 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10349 7 1PY 0.00000 1.07863 8 1PZ 0.00000 0.00000 1.02143 9 3 C 1S 0.00000 0.00000 0.00000 1.10540 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98046 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04934 12 1PZ 0.00000 0.97857 13 4 C 1S 0.00000 0.00000 1.10540 14 1PX 0.00000 0.00000 0.00000 0.98046 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04934 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00000 0.00000 0.85171 19 7 H 1S 0.00000 0.00000 0.00000 0.86233 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86233 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 0.84846 22 10 H 1S 0.00000 0.84846 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.10349 3 1PY 1.07863 4 1PZ 1.02143 5 2 C 1S 1.12017 6 1PX 1.10349 7 1PY 1.07863 8 1PZ 1.02143 9 3 C 1S 1.10540 10 1PX 0.98046 11 1PY 1.04934 12 1PZ 0.97857 13 4 C 1S 1.10540 14 1PX 0.98046 15 1PY 1.04934 16 1PZ 0.97857 17 5 H 1S 0.85171 18 6 H 1S 0.85171 19 7 H 1S 0.86233 20 8 H 1S 0.86233 21 9 H 1S 0.84846 22 10 H 1S 0.84846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323717 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323717 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113774 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113774 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851712 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862334 0.000000 0.000000 0.000000 8 H 0.000000 0.862334 0.000000 0.000000 9 H 0.000000 0.000000 0.848463 0.000000 10 H 0.000000 0.000000 0.000000 0.848463 Mulliken charges: 1 1 C -0.323717 2 C -0.323717 3 C -0.113774 4 C -0.113774 5 H 0.148288 6 H 0.148288 7 H 0.137666 8 H 0.137666 9 H 0.151537 10 H 0.151537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023892 2 C -0.023892 3 C 0.023892 4 C 0.023892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0733 Z= 0.0000 Tot= 0.0733 N-N= 7.070073857542D+01 E-N=-1.145168276005D+02 KE=-1.311499015166D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034459 -1.014455 2 O -0.940377 -0.918026 3 O -0.809665 -0.795579 4 O -0.676624 -0.666163 5 O -0.620590 -0.584014 6 O -0.550805 -0.482143 7 O -0.520914 -0.489680 8 O -0.456014 -0.443494 9 O -0.439341 -0.426573 10 O -0.437426 -0.402460 11 O -0.351702 -0.334910 12 V 0.011057 -0.246691 13 V 0.073978 -0.204898 14 V 0.161346 -0.165081 15 V 0.189887 -0.192187 16 V 0.213400 -0.227112 17 V 0.215588 -0.130200 18 V 0.215926 -0.165377 19 V 0.230036 -0.221614 20 V 0.232695 -0.178910 21 V 0.234011 -0.179224 22 V 0.244734 -0.191760 Total kinetic energy from orbitals=-1.311499015166D+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 0.000085442 -0.000062265 0.000001022 2 6 -0.000085443 -0.000062350 -0.000000153 3 6 0.000069976 0.000192802 0.000000291 4 6 -0.000069822 0.000193142 -0.000000530 5 1 -0.000044959 -0.000023173 -0.000000212 6 1 0.000044958 -0.000023174 -0.000000162 7 1 -0.000021157 -0.000104194 0.000000356 8 1 0.000021007 -0.000104637 -0.000000350 9 1 -0.000028670 -0.000003078 -0.000000053 10 1 0.000028668 -0.000003074 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193142 RMS 0.000067352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112273 RMS 0.000045015 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 --- 0.01184 0.02114 0.02114 0.02946 0.02946 Eigenvalues --- 0.02946 0.02946 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34265 0.34265 0.35904 0.35904 0.35936 Eigenvalues --- 0.35940 0.35940 0.58297 0.58297 RFO step: Lambda=-2.34256103D-07 EMin= 1.18432513D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024464 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52314 0.00011 0.00000 0.00019 0.00019 2.52333 R2 2.04176 -0.00005 0.00000 -0.00013 -0.00013 2.04163 R3 2.04232 -0.00001 0.00000 -0.00002 -0.00002 2.04229 R4 2.52314 0.00011 0.00000 0.00019 0.00019 2.52333 R5 2.04176 -0.00005 0.00000 -0.00013 -0.00013 2.04163 R6 2.04232 -0.00001 0.00000 -0.00002 -0.00002 2.04229 R7 2.77482 0.00002 0.00000 0.00006 0.00006 2.77488 R8 2.06885 -0.00009 0.00000 -0.00025 -0.00025 2.06860 R9 2.06885 -0.00009 0.00000 -0.00025 -0.00025 2.06860 A1 2.14740 0.00001 0.00000 0.00006 0.00006 2.14746 A2 2.16077 0.00002 0.00000 0.00015 0.00015 2.16091 A3 1.97502 -0.00003 0.00000 -0.00021 -0.00021 1.97481 A4 2.14740 0.00001 0.00000 0.00006 0.00006 2.14746 A5 2.16077 0.00002 0.00000 0.00015 0.00015 2.16091 A6 1.97502 -0.00003 0.00000 -0.00021 -0.00021 1.97481 A7 2.18698 -0.00003 0.00000 -0.00011 -0.00011 2.18686 A8 2.10163 -0.00005 0.00000 -0.00034 -0.00034 2.10128 A9 1.99458 0.00008 0.00000 0.00046 0.00046 1.99504 A10 2.18698 -0.00003 0.00000 -0.00011 -0.00011 2.18686 A11 2.10163 -0.00005 0.00000 -0.00034 -0.00034 2.10128 A12 1.99458 0.00008 0.00000 0.00046 0.00046 1.99504 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D5 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -0.00042 0.00000 0.00000 -0.00003 -0.00003 -0.00045 D10 3.14119 0.00000 0.00000 -0.00003 -0.00003 3.14116 D11 3.14119 0.00000 0.00000 -0.00003 -0.00003 3.14116 D12 -0.00039 0.00000 0.00000 -0.00003 -0.00003 -0.00042 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.171281D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0805 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3352 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0805 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4684 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0948 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0948 -DE/DX = -0.0001 ! ! A1 A(4,1,5) 123.0367 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.8027 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.1605 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.0367 -DE/DX = 0.0 ! ! A5 A(3,2,9) 123.8027 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.1605 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.3045 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4145 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 114.281 -DE/DX = 0.0001 ! ! A10 A(1,4,3) 125.3045 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.4145 -DE/DX = -0.0001 ! ! A12 A(3,4,8) 114.281 -DE/DX = 0.0001 ! ! D1 D(5,1,4,3) -179.9994 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.0002 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D4 D(10,1,4,8) 179.9988 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) -0.0007 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D8 D(9,2,3,7) 179.999 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -0.0238 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 179.9769 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 179.9769 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -0.0224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505820 -0.510564 0.000060 2 6 0 -1.505820 -0.510564 -0.000061 3 6 0 -0.734186 0.579072 0.000081 4 6 0 0.734186 0.579072 -0.000081 5 1 0 2.585426 -0.467811 -0.000059 6 1 0 -2.585426 -0.467811 0.000066 7 1 0 -1.184377 1.577016 0.000326 8 1 0 1.184377 1.577017 -0.000325 9 1 0 -1.120404 -1.520251 -0.000318 10 1 0 1.120404 -1.520251 0.000319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011640 0.000000 3 C 2.490970 1.335188 0.000000 4 C 1.335188 2.490970 1.468372 0.000000 5 H 1.080452 4.091469 3.480774 2.126747 0.000000 6 H 4.091469 1.080452 2.126747 3.480774 5.170852 7 H 3.405165 2.112183 1.094790 2.162586 4.288675 8 H 2.112184 3.405166 2.162586 1.094790 2.478762 9 H 2.813631 1.080747 2.134554 2.801189 3.852377 10 H 1.080747 2.813631 2.801189 2.134554 1.803862 6 7 8 9 10 6 H 0.000000 7 H 2.478761 0.000000 8 H 4.288675 2.368754 0.000000 9 H 1.803862 3.097928 3.860710 0.000000 10 H 3.852377 3.860710 3.097929 2.240808 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 1.505820 -0.510564 0.000060 2 6 0 -1.505820 -0.510564 -0.000061 3 6 0 -0.734186 0.579072 0.000081 4 6 0 0.734186 0.579072 -0.000081 5 1 0 2.585426 -0.467811 -0.000059 6 1 0 -2.585426 -0.467811 0.000066 7 1 0 -1.184377 1.577016 0.000326 8 1 0 1.184377 1.577017 -0.000325 9 1 0 -1.120404 -1.520251 -0.000318 10 1 0 1.120404 -1.520251 0.000319 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7086990 5.8637005 4.5697646 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C4H6|ESC14|15-Nov-2016|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,1.50582,-0.510564,0.00006|C,-1.50582, -0.510564,-0.000061|C,-0.734186,0.579072,0.000081|C,0.734186,0.579072, -0.000081|H,2.585426,-0.467811,-0.000059|H,-2.585426,-0.467811,0.00006 6|H,-1.184377,1.577016,0.000326|H,1.184377,1.577017,-0.000325|H,-1.120 404,-1.520251,-0.000318|H,1.120404,-1.520251,0.000319||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0469144|RMSD=2.691e-009|RMSF=6.735e-005|Dipol e=0.,0.0288205,0.0000037|PG=C01 [X(C4H6)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 15:24:44 2016. 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: "H:\Transition State-Computational Lab-Y3\Exercice 1 Butadiene MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.50582,-0.510564,0.00006 C,0,-1.50582,-0.510564,-0.000061 C,0,-0.734186,0.579072,0.000081 C,0,0.734186,0.579072,-0.000081 H,0,2.585426,-0.467811,-0.000059 H,0,-2.585426,-0.467811,0.000066 H,0,-1.184377,1.577016,0.000326 H,0,1.184377,1.577017,-0.000325 H,0,-1.120404,-1.520251,-0.000318 H,0,1.120404,-1.520251,0.000319 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3352 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0805 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3352 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0805 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0807 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4684 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0948 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.0367 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 123.8027 calculate D2E/DX2 analytically ! ! A3 A(5,1,10) 113.1605 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.0367 calculate D2E/DX2 analytically ! ! A5 A(3,2,9) 123.8027 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 113.1605 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.3045 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4145 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 114.281 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 125.3045 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.4145 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.281 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.9994 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.0002 calculate D2E/DX2 analytically ! ! D3 D(10,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,8) 179.9988 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,7) -0.0007 calculate D2E/DX2 analytically ! ! D7 D(9,2,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,7) 179.999 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -0.0238 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 179.9769 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) 179.9769 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) -0.0224 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 1.505820 -0.510564 0.000060 2 6 0 -1.505820 -0.510564 -0.000061 3 6 0 -0.734186 0.579072 0.000081 4 6 0 0.734186 0.579072 -0.000081 5 1 0 2.585426 -0.467811 -0.000059 6 1 0 -2.585426 -0.467811 0.000066 7 1 0 -1.184377 1.577016 0.000326 8 1 0 1.184377 1.577017 -0.000325 9 1 0 -1.120404 -1.520251 -0.000318 10 1 0 1.120404 -1.520251 0.000319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011640 0.000000 3 C 2.490970 1.335188 0.000000 4 C 1.335188 2.490970 1.468372 0.000000 5 H 1.080452 4.091469 3.480774 2.126747 0.000000 6 H 4.091469 1.080452 2.126747 3.480774 5.170852 7 H 3.405165 2.112183 1.094790 2.162586 4.288675 8 H 2.112184 3.405166 2.162586 1.094790 2.478762 9 H 2.813631 1.080747 2.134554 2.801189 3.852377 10 H 1.080747 2.813631 2.801189 2.134554 1.803862 6 7 8 9 10 6 H 0.000000 7 H 2.478761 0.000000 8 H 4.288675 2.368754 0.000000 9 H 1.803862 3.097928 3.860710 0.000000 10 H 3.852377 3.860710 3.097929 2.240808 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 1.505820 -0.510564 0.000060 2 6 0 -1.505820 -0.510564 -0.000061 3 6 0 -0.734186 0.579072 0.000081 4 6 0 0.734186 0.579072 -0.000081 5 1 0 2.585426 -0.467811 -0.000059 6 1 0 -2.585426 -0.467811 0.000066 7 1 0 -1.184377 1.577016 0.000326 8 1 0 1.184377 1.577017 -0.000325 9 1 0 -1.120404 -1.520251 -0.000318 10 1 0 1.120404 -1.520251 0.000319 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7086990 5.8637005 4.5697646 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845587372937 -0.964826544073 0.000113194595 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 -2.845587437906 -0.964826352457 -0.000115462267 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 C3 Shell 3 SP 6 bf 9 - 12 -1.387410433755 1.094287222980 0.000152878844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.387410507442 1.094287129556 -0.000153256789 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.885747047078 -0.884035151403 -0.000111682814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.885747106606 -0.884034822408 0.000124532952 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 19 - 19 -2.238148067751 2.980128107580 0.000615861747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.238148268426 2.980129846595 -0.000614349966 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.117256814915 -2.872858286914 -0.000601121883 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 2.117256621464 -2.872858429485 0.000602633664 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 70.7007385754 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: "H:\Transition State-Computational Lab-Y3\Exercice 1 Butadiene MO.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) = 0.469143531022E-01 A.U. after 2 cycles NFock= 1 Conv=0.49D-09 -V/T= 1.0036 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=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.40D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.69D-08 Max=3.31D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.19D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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 -- -1.03446 -0.94038 -0.80966 -0.67662 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01106 0.07398 0.16135 0.18989 0.21340 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23004 0.23269 0.23401 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80966 -0.67662 -0.62059 1 1 C 1S 0.37190 0.47546 0.36564 -0.23634 0.05429 2 1PX -0.11235 -0.02037 0.09063 -0.13520 0.36363 3 1PY 0.10745 0.10580 -0.13992 0.32959 0.13861 4 1PZ -0.00001 -0.00002 0.00001 -0.00007 -0.00005 5 2 C 1S 0.37190 -0.47546 0.36564 0.23634 0.05429 6 1PX 0.11235 -0.02037 -0.09063 -0.13519 -0.36363 7 1PY 0.10745 -0.10580 -0.13992 -0.32959 0.13861 8 1PZ 0.00001 -0.00002 -0.00001 -0.00007 0.00005 9 3 C 1S 0.50461 -0.32706 -0.29114 -0.30671 -0.01061 10 1PX 0.05709 0.22297 -0.22206 0.16545 -0.30689 11 1PY -0.09625 0.10784 -0.24420 -0.13907 0.30648 12 1PZ -0.00002 0.00001 -0.00001 -0.00007 0.00006 13 4 C 1S 0.50461 0.32706 -0.29114 0.30671 -0.01061 14 1PX -0.05709 0.22297 0.22206 0.16545 0.30689 15 1PY -0.09625 -0.10784 -0.24420 0.13907 0.30648 16 1PZ 0.00002 0.00001 0.00001 -0.00007 -0.00006 17 5 H 1S 0.12400 0.21217 0.21784 -0.19463 0.26275 18 6 H 1S 0.12400 -0.21217 0.21784 0.19463 0.26275 19 7 H 1S 0.17937 -0.14394 -0.20648 -0.26388 0.26150 20 8 H 1S 0.17937 0.14394 -0.20648 0.26388 0.26150 21 9 H 1S 0.15107 -0.16815 0.23393 0.26256 -0.14131 22 10 H 1S 0.15107 0.16816 0.23393 -0.26256 -0.14131 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52091 -0.45601 -0.43934 -0.43743 1 1 C 1S -0.01550 -0.04064 0.03628 -0.00192 -0.00005 2 1PX -0.11869 0.49603 0.11051 0.32809 0.00005 3 1PY 0.44656 0.03498 0.39243 0.12050 -0.00012 4 1PZ -0.00009 -0.00013 0.00013 -0.00004 0.43717 5 2 C 1S -0.01550 0.04064 -0.03628 -0.00192 0.00005 6 1PX 0.11869 0.49603 0.11051 -0.32809 0.00010 7 1PY 0.44656 -0.03498 -0.39243 0.12050 0.00010 8 1PZ 0.00009 -0.00013 0.00013 0.00010 0.43717 9 3 C 1S 0.01060 0.04939 0.08360 0.05113 -0.00005 10 1PX -0.29686 0.01393 0.00458 0.42195 0.00004 11 1PY -0.31270 -0.28806 0.35727 -0.14991 -0.00035 12 1PZ 0.00000 -0.00017 0.00039 -0.00002 0.55577 13 4 C 1S 0.01060 -0.04939 -0.08360 0.05113 0.00004 14 1PX 0.29686 0.01393 0.00458 -0.42195 0.00009 15 1PY -0.31270 0.28806 -0.35727 -0.14991 0.00036 16 1PZ 0.00000 -0.00017 0.00039 0.00009 0.55577 17 5 H 1S -0.08492 0.33758 0.11952 0.27501 -0.00003 18 6 H 1S -0.08492 -0.33758 -0.11952 0.27501 -0.00001 19 7 H 1S -0.11682 -0.16705 0.31701 -0.23576 -0.00020 20 8 H 1S -0.11682 0.16705 -0.31701 -0.23576 0.00023 21 9 H 1S -0.28174 0.15361 0.28817 -0.20855 -0.00011 22 10 H 1S -0.28174 -0.15361 -0.28817 -0.20855 0.00013 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01106 0.07398 0.16135 0.18989 1 1 C 1S 0.00001 0.00001 -0.00002 0.01008 0.09236 2 1PX 0.00004 0.00005 0.00006 0.14130 -0.02264 3 1PY 0.00013 0.00014 0.00006 0.00655 0.32164 4 1PZ 0.56533 0.55577 0.42474 -0.00002 -0.00005 5 2 C 1S 0.00001 -0.00001 -0.00002 -0.01008 0.09237 6 1PX -0.00005 0.00005 -0.00006 0.14130 0.02264 7 1PY 0.00013 -0.00014 0.00006 -0.00655 0.32164 8 1PZ -0.56533 0.55577 -0.42474 -0.00002 0.00005 9 3 C 1S 0.00000 0.00001 0.00001 0.27621 0.02275 10 1PX -0.00004 -0.00005 0.00005 0.58437 0.01528 11 1PY 0.00006 0.00009 -0.00013 -0.02534 0.40257 12 1PZ -0.42474 -0.43717 0.56533 -0.00006 0.00012 13 4 C 1S 0.00000 -0.00001 0.00001 -0.27621 0.02275 14 1PX 0.00004 -0.00005 -0.00005 0.58437 -0.01528 15 1PY 0.00006 -0.00009 -0.00013 0.02534 0.40257 16 1PZ 0.42474 -0.43717 -0.56533 -0.00006 -0.00012 17 5 H 1S -0.00001 0.00000 0.00001 -0.22263 -0.08041 18 6 H 1S -0.00001 0.00000 0.00000 0.22263 -0.08041 19 7 H 1S -0.00003 0.00003 0.00004 0.05718 -0.39952 20 8 H 1S -0.00003 -0.00003 0.00004 -0.05719 -0.39952 21 9 H 1S 0.00000 0.00000 0.00000 -0.09296 0.24209 22 10 H 1S 0.00000 0.00000 0.00000 0.09296 0.24209 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21559 0.21593 0.23004 0.23269 1 1 C 1S 0.12983 0.16680 0.11797 0.42494 -0.19122 2 1PX -0.16533 -0.16646 -0.44922 0.05121 -0.37582 3 1PY -0.08771 0.42952 0.08801 -0.17525 -0.07590 4 1PZ 0.00004 -0.00008 0.00003 0.00004 0.00005 5 2 C 1S -0.12982 -0.16680 0.11797 0.42494 0.19121 6 1PX -0.16531 -0.16646 0.44923 -0.05121 -0.37581 7 1PY 0.08772 -0.42952 0.08800 -0.17525 0.07589 8 1PZ 0.00004 -0.00008 -0.00004 -0.00003 0.00005 9 3 C 1S 0.34730 0.30076 -0.25757 -0.01804 0.04065 10 1PX -0.00539 -0.15512 0.16018 0.03876 0.23899 11 1PY 0.22302 -0.31556 0.16327 0.14162 -0.13266 12 1PZ 0.00003 -0.00003 0.00003 0.00004 -0.00005 13 4 C 1S -0.34731 -0.30076 -0.25757 -0.01805 -0.04064 14 1PX -0.00540 -0.15512 -0.16018 -0.03876 0.23900 15 1PY -0.22301 0.31556 0.16328 0.14162 0.13266 16 1PZ 0.00003 -0.00003 -0.00003 -0.00004 -0.00005 17 5 H 1S 0.06423 0.00020 0.33857 -0.32288 0.46054 18 6 H 1S -0.06423 -0.00020 0.33858 -0.32288 -0.46053 19 7 H 1S -0.45318 -0.02045 0.10141 -0.07558 0.15760 20 8 H 1S 0.45318 0.02045 0.10140 -0.07558 -0.15761 21 9 H 1S 0.26123 -0.21322 -0.18155 -0.39274 0.05604 22 10 H 1S -0.26123 0.21322 -0.18155 -0.39274 -0.05605 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S 0.14759 0.36575 2 1PX 0.14236 -0.08249 3 1PY 0.30631 -0.16422 4 1PZ -0.00008 0.00004 5 2 C 1S 0.14760 -0.36575 6 1PX -0.14237 -0.08249 7 1PY 0.30631 0.16422 8 1PZ 0.00008 0.00004 9 3 C 1S -0.30097 -0.02262 10 1PX 0.24431 -0.00035 11 1PY -0.09023 -0.30141 12 1PZ -0.00005 -0.00004 13 4 C 1S -0.30097 0.02262 14 1PX -0.24430 -0.00035 15 1PY -0.09023 0.30141 16 1PZ 0.00005 -0.00005 17 5 H 1S -0.24482 -0.15191 18 6 H 1S -0.24483 0.15191 19 7 H 1S 0.33462 0.21760 20 8 H 1S 0.33462 -0.21760 21 9 H 1S 0.18385 0.41312 22 10 H 1S 0.18385 -0.41312 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.03685 1.10349 3 1PY -0.05120 0.05237 1.07863 4 1PZ 0.00000 -0.00002 -0.00002 1.02143 5 2 C 1S -0.01938 0.01239 0.00788 0.00002 1.12017 6 1PX -0.01239 0.00432 0.00365 -0.00001 -0.03685 7 1PY 0.00788 -0.00365 -0.02156 0.00008 -0.05120 8 1PZ -0.00002 -0.00001 -0.00008 -0.25695 0.00000 9 3 C 1S -0.00324 0.02089 0.00645 -0.00001 0.32473 10 1PX -0.01264 0.03209 -0.01329 0.00000 -0.27869 11 1PY 0.01101 0.00251 0.00861 -0.00002 -0.42424 12 1PZ 0.00000 -0.00001 0.00001 0.00570 -0.00005 13 4 C 1S 0.32473 -0.30657 0.41107 -0.00005 -0.00324 14 1PX 0.27869 -0.11006 0.33492 0.00004 0.01264 15 1PY -0.42424 0.34971 -0.37419 0.00024 0.01101 16 1PZ 0.00005 0.00005 0.00024 0.96617 0.00000 17 5 H 1S 0.55663 0.80863 0.06297 -0.00010 0.00666 18 6 H 1S 0.00666 -0.00197 -0.00507 -0.00001 0.55663 19 7 H 1S 0.03978 -0.03297 0.04038 -0.00005 -0.00910 20 8 H 1S -0.00910 0.00393 -0.02505 0.00001 0.03978 21 9 H 1S 0.00204 -0.01234 0.00035 -0.00001 0.55321 22 10 H 1S 0.55321 -0.31621 -0.74846 0.00019 0.00204 6 7 8 9 10 6 1PX 1.10349 7 1PY -0.05237 1.07863 8 1PZ -0.00002 0.00002 1.02143 9 3 C 1S 0.30657 0.41107 0.00005 1.10540 10 1PX -0.11006 -0.33492 0.00004 -0.01492 0.98046 11 1PY -0.34971 -0.37419 -0.00024 0.06265 -0.03418 12 1PZ 0.00005 -0.00024 0.96617 0.00001 -0.00001 13 4 C 1S -0.02089 0.00645 0.00001 0.26352 0.47548 14 1PX 0.03209 0.01329 0.00000 -0.47548 -0.67123 15 1PY -0.00251 0.00861 0.00002 -0.02946 -0.02882 16 1PZ -0.00001 -0.00001 0.00570 0.00006 0.00010 17 5 H 1S 0.00197 -0.00507 0.00000 0.05299 0.07935 18 6 H 1S -0.80863 0.06297 0.00010 -0.01489 -0.00207 19 7 H 1S -0.00393 -0.02505 -0.00001 0.56164 -0.33117 20 8 H 1S 0.03297 0.04038 0.00005 -0.02342 -0.02466 21 9 H 1S 0.31621 -0.74846 -0.00019 0.00425 0.01019 22 10 H 1S 0.01234 0.00035 0.00001 -0.02034 -0.02744 11 12 13 14 15 11 1PY 1.04934 12 1PZ 0.00002 0.97857 13 4 C 1S -0.02946 -0.00006 1.10540 14 1PX 0.02882 0.00010 0.01492 0.98046 15 1PY 0.08297 0.00001 0.06265 0.03418 1.04934 16 1PZ -0.00001 0.25695 -0.00001 0.00000 -0.00002 17 5 H 1S -0.00774 -0.00001 -0.01489 0.00207 0.01065 18 6 H 1S 0.01065 0.00000 0.05299 -0.07935 -0.00774 19 7 H 1S 0.73546 0.00018 -0.02342 0.02466 0.00524 20 8 H 1S 0.00524 -0.00001 0.56164 0.33117 0.73546 21 9 H 1S 0.01690 0.00000 -0.02034 0.02744 0.00067 22 10 H 1S 0.00067 0.00000 0.00425 -0.01019 0.01690 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00001 0.00714 0.85171 19 7 H 1S 0.00001 -0.01325 -0.02251 0.86233 20 8 H 1S -0.00018 -0.02251 -0.01325 -0.01267 0.86233 21 9 H 1S 0.00000 -0.00269 -0.00076 0.08907 0.00663 22 10 H 1S 0.00000 -0.00076 -0.00269 0.00663 0.08907 21 22 21 9 H 1S 0.84846 22 10 H 1S 0.03307 0.84846 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.10349 3 1PY 0.00000 0.00000 1.07863 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12017 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10349 7 1PY 0.00000 1.07863 8 1PZ 0.00000 0.00000 1.02143 9 3 C 1S 0.00000 0.00000 0.00000 1.10540 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98046 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04934 12 1PZ 0.00000 0.97857 13 4 C 1S 0.00000 0.00000 1.10540 14 1PX 0.00000 0.00000 0.00000 0.98046 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04934 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97857 17 5 H 1S 0.00000 0.85171 18 6 H 1S 0.00000 0.00000 0.85171 19 7 H 1S 0.00000 0.00000 0.00000 0.86233 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86233 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 0.84846 22 10 H 1S 0.00000 0.84846 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.10349 3 1PY 1.07863 4 1PZ 1.02143 5 2 C 1S 1.12017 6 1PX 1.10349 7 1PY 1.07863 8 1PZ 1.02143 9 3 C 1S 1.10540 10 1PX 0.98046 11 1PY 1.04934 12 1PZ 0.97857 13 4 C 1S 1.10540 14 1PX 0.98046 15 1PY 1.04934 16 1PZ 0.97857 17 5 H 1S 0.85171 18 6 H 1S 0.85171 19 7 H 1S 0.86233 20 8 H 1S 0.86233 21 9 H 1S 0.84846 22 10 H 1S 0.84846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323717 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323717 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113774 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113774 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851712 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862334 0.000000 0.000000 0.000000 8 H 0.000000 0.862334 0.000000 0.000000 9 H 0.000000 0.000000 0.848463 0.000000 10 H 0.000000 0.000000 0.000000 0.848463 Mulliken charges: 1 1 C -0.323717 2 C -0.323717 3 C -0.113774 4 C -0.113774 5 H 0.148288 6 H 0.148288 7 H 0.137666 8 H 0.137666 9 H 0.151537 10 H 0.151537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023892 2 C -0.023892 3 C 0.023892 4 C 0.023892 APT charges: 1 1 C -0.417545 2 C -0.417544 3 C -0.088067 4 C -0.088067 5 H 0.198346 6 H 0.198346 7 H 0.148756 8 H 0.148756 9 H 0.158508 10 H 0.158508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060691 2 C -0.060691 3 C 0.060689 4 C 0.060689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0733 Z= 0.0000 Tot= 0.0733 N-N= 7.070073857542D+01 E-N=-1.145168275990D+02 KE=-1.311499015210D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034459 -1.014455 2 O -0.940377 -0.918026 3 O -0.809665 -0.795579 4 O -0.676624 -0.666163 5 O -0.620590 -0.584014 6 O -0.550805 -0.482143 7 O -0.520914 -0.489680 8 O -0.456014 -0.443494 9 O -0.439341 -0.426573 10 O -0.437426 -0.402460 11 O -0.351702 -0.334910 12 V 0.011057 -0.246691 13 V 0.073978 -0.204898 14 V 0.161346 -0.165081 15 V 0.189887 -0.192187 16 V 0.213400 -0.227112 17 V 0.215588 -0.130200 18 V 0.215926 -0.165377 19 V 0.230036 -0.221614 20 V 0.232695 -0.178910 21 V 0.234011 -0.179224 22 V 0.244734 -0.191760 Total kinetic energy from orbitals=-1.311499015210D+01 Exact polarizability: 52.711 0.000 38.968 0.002 0.000 6.697 Approx polarizability: 31.956 0.000 31.699 0.001 0.000 4.226 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 --- -82.1891 -2.6254 -2.3013 -0.0185 -0.0009 0.2635 Low frequencies --- 4.7946 283.2459 479.7538 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6619843 1.5545555 6.0184821 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 -- -82.1868 283.2459 479.7535 Red. masses -- 1.5056 2.5514 1.1351 Frc consts -- 0.0060 0.1206 0.1539 IR Inten -- 0.0000 0.5838 7.9297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 0.54 6 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 0.54 7 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 0.22 8 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 9 1 0.00 0.00 -0.46 -0.49 -0.02 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.46 0.49 -0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.2236 680.9959 910.7196 Red. masses -- 2.3542 1.3046 1.5083 Frc consts -- 0.4338 0.3565 0.7371 IR Inten -- 0.1807 0.0000 4.4439 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 2 6 0.08 0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 3 6 -0.13 0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 4 6 -0.13 -0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 5 1 0.08 0.35 0.00 0.00 0.00 -0.56 -0.11 0.55 0.00 6 1 0.08 -0.35 0.00 0.00 0.00 0.56 0.11 0.55 0.00 7 1 -0.04 0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 8 1 -0.04 -0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 9 1 0.48 0.19 0.00 0.00 0.00 -0.40 -0.37 -0.16 0.00 10 1 0.48 -0.19 0.00 0.00 0.00 0.40 0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.9835 985.8463 1042.0993 Red. masses -- 1.1599 1.4433 1.3553 Frc consts -- 0.6013 0.8265 0.8671 IR Inten -- 40.5417 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 2 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 3 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 4 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 5 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 6 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 7 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 8 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 9 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 10 11 12 A A A Frequencies -- 1044.0565 1049.0379 1132.9804 Red. masses -- 1.5814 1.3258 1.7308 Frc consts -- 1.0156 0.8596 1.3090 IR Inten -- 28.3724 157.4896 0.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.00 0.00 0.00 0.12 -0.02 0.07 0.00 2 6 0.12 -0.04 0.00 0.00 0.00 0.12 0.02 0.07 0.00 3 6 -0.07 0.08 0.00 0.00 0.00 -0.03 0.14 -0.09 0.00 4 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 -0.14 -0.09 0.00 5 1 0.09 -0.50 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 6 1 0.09 0.50 0.00 0.00 0.00 -0.47 0.04 -0.02 0.00 7 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 0.57 0.13 0.00 8 1 -0.23 0.01 0.00 0.00 0.00 -0.05 -0.57 0.13 0.00 9 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 0.31 0.15 0.00 10 1 -0.37 0.17 0.00 0.00 0.00 -0.51 -0.31 0.15 0.00 13 14 15 A A A Frequencies -- 1268.8055 1299.6357 1331.0135 Red. masses -- 1.1184 1.2637 1.1005 Frc consts -- 1.0608 1.2576 1.1486 IR Inten -- 0.5104 0.0112 10.2144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.02 -0.05 0.00 0.02 -0.04 0.00 2 6 -0.01 0.06 0.00 0.02 -0.05 0.00 0.02 0.04 0.00 3 6 0.04 -0.02 0.00 -0.08 0.05 0.00 0.03 0.03 0.00 4 6 0.04 0.02 0.00 0.08 0.05 0.00 0.03 -0.03 0.00 5 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 6 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 7 1 -0.58 -0.28 0.00 0.52 0.30 0.00 -0.19 -0.07 0.00 8 1 -0.58 0.28 0.00 -0.52 0.30 0.00 -0.19 0.07 0.00 9 1 0.22 0.14 0.00 -0.30 -0.16 0.00 -0.45 -0.14 0.00 10 1 0.22 -0.14 0.00 0.30 -0.16 0.00 -0.45 0.14 0.00 16 17 18 A A A Frequencies -- 1351.6581 1775.1889 1778.7595 Red. masses -- 1.2903 9.0294 8.1731 Frc consts -- 1.3889 16.7647 15.2360 IR Inten -- 31.9589 0.2067 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 0.00 2 6 -0.02 -0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 3 6 -0.09 0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 4 6 0.09 0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 5 1 0.01 0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 6 1 -0.01 0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 7 1 0.12 0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 8 1 -0.12 0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 9 1 0.42 0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 10 1 -0.42 0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 0.00 19 20 21 A A A Frequencies -- 2719.5042 2722.1894 2744.3435 Red. masses -- 1.0795 1.0847 1.0823 Frc consts -- 4.7038 4.7357 4.8027 IR Inten -- 31.1757 1.0371 49.1027 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 2 6 0.04 -0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 3 6 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 4 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 5 1 -0.39 0.01 0.00 -0.43 0.01 0.00 0.30 -0.01 0.00 6 1 -0.39 -0.01 0.00 0.43 0.01 0.00 0.30 0.01 0.00 7 1 0.16 -0.36 0.00 -0.13 0.29 0.00 0.23 -0.54 0.00 8 1 0.16 0.36 0.00 0.13 0.29 0.00 0.23 0.54 0.00 9 1 -0.13 0.41 0.00 0.14 -0.44 0.00 0.07 -0.24 0.00 10 1 -0.13 -0.41 0.00 -0.14 -0.44 0.00 0.07 0.24 0.00 22 23 24 A A A Frequencies -- 2753.8065 2782.4867 2789.0490 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8484 4.8134 4.8323 IR Inten -- 134.3307 141.5983 74.0646 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 2 6 -0.03 0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 3 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 0.00 0.00 0.50 0.02 0.00 0.51 0.02 0.00 6 1 0.23 0.00 0.00 0.50 -0.02 0.00 -0.51 0.02 0.00 7 1 0.26 -0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 8 1 -0.26 -0.58 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 9 1 0.06 -0.20 0.00 -0.18 0.46 0.00 0.17 -0.46 0.00 10 1 -0.06 -0.20 0.00 -0.18 -0.46 0.00 -0.17 -0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.14894 307.78196 394.93089 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99386 0.28141 0.21931 Rotational constants (GHZ): 20.70870 5.86370 4.56976 1 imaginary frequencies ignored. Zero-point vibrational energy 205891.6 (Joules/Mol) 49.20927 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.53 690.26 804.60 979.80 1310.32 (Kelvin) 1349.55 1418.41 1499.35 1502.16 1509.33 1630.10 1825.53 1869.88 1915.03 1944.73 2554.10 2559.23 3912.76 3916.62 3948.49 3962.11 4003.37 4012.81 Zero-point correction= 0.078420 (Hartree/Particle) Thermal correction to Energy= 0.082536 Thermal correction to Enthalpy= 0.083480 Thermal correction to Gibbs Free Energy= 0.052316 Sum of electronic and zero-point Energies= 0.125334 Sum of electronic and thermal Energies= 0.129450 Sum of electronic and thermal Enthalpies= 0.130395 Sum of electronic and thermal Free Energies= 0.099230 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.792 14.149 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.015 8.187 3.833 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.864073D-24 -24.063450 -55.408140 Total V=0 0.101660D+13 12.007150 27.647485 Vib (Bot) 0.150168D-35 -35.823421 -82.486476 Vib (Bot) 1 0.677613D+00 -0.169018 -0.389179 Vib (Bot) 2 0.348683D+00 -0.457569 -1.053591 Vib (Bot) 3 0.278136D+00 -0.555743 -1.279647 Vib (V=0) 0.176676D+01 0.247179 0.569150 Vib (V=0) 1 0.134212D+01 0.127790 0.294248 Vib (V=0) 2 0.110957D+01 0.045156 0.103976 Vib (V=0) 3 0.107215D+01 0.030257 0.069669 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368434D+05 4.566360 10.514432 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085442 -0.000062265 0.000001022 2 6 -0.000085443 -0.000062350 -0.000000154 3 6 0.000069976 0.000192802 0.000000291 4 6 -0.000069821 0.000193142 -0.000000530 5 1 -0.000044959 -0.000023173 -0.000000211 6 1 0.000044958 -0.000023174 -0.000000162 7 1 -0.000021157 -0.000104194 0.000000356 8 1 0.000021007 -0.000104637 -0.000000350 9 1 -0.000028670 -0.000003078 -0.000000052 10 1 0.000028668 -0.000003074 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193142 RMS 0.000067352 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112273 RMS 0.000045015 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 --- -0.00095 0.01859 0.02024 0.02609 0.02669 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10526 0.11166 0.11552 0.13746 0.16943 Eigenvalues --- 0.26847 0.26925 0.27677 0.27881 0.28073 Eigenvalues --- 0.28144 0.43041 0.77107 0.78393 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D9 D10 D11 D12 D4 1 -0.51723 -0.49950 -0.49950 -0.48176 -0.02231 D8 D2 D6 D5 D1 1 -0.02231 -0.01119 -0.01119 0.00755 0.00755 Angle between quadratic step and forces= 42.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044982 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52314 0.00011 0.00000 0.00021 0.00021 2.52334 R2 2.04176 -0.00005 0.00000 -0.00018 -0.00018 2.04158 R3 2.04232 -0.00001 0.00000 -0.00004 -0.00004 2.04228 R4 2.52314 0.00011 0.00000 0.00021 0.00021 2.52334 R5 2.04176 -0.00005 0.00000 -0.00018 -0.00018 2.04158 R6 2.04232 -0.00001 0.00000 -0.00004 -0.00004 2.04228 R7 2.77482 0.00002 0.00000 -0.00006 -0.00006 2.77476 R8 2.06885 -0.00009 0.00000 -0.00036 -0.00036 2.06849 R9 2.06885 -0.00009 0.00000 -0.00036 -0.00036 2.06849 A1 2.14740 0.00001 0.00000 0.00011 0.00011 2.14751 A2 2.16077 0.00002 0.00000 0.00023 0.00023 2.16099 A3 1.97502 -0.00003 0.00000 -0.00034 -0.00034 1.97469 A4 2.14740 0.00001 0.00000 0.00011 0.00011 2.14751 A5 2.16077 0.00002 0.00000 0.00023 0.00023 2.16099 A6 1.97502 -0.00003 0.00000 -0.00034 -0.00034 1.97469 A7 2.18698 -0.00003 0.00000 -0.00022 -0.00022 2.18676 A8 2.10163 -0.00005 0.00000 -0.00047 -0.00047 2.10116 A9 1.99458 0.00008 0.00000 0.00069 0.00069 1.99527 A10 2.18698 -0.00003 0.00000 -0.00022 -0.00022 2.18676 A11 2.10163 -0.00005 0.00000 -0.00047 -0.00047 2.10116 A12 1.99458 0.00008 0.00000 0.00069 0.00069 1.99527 D1 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D2 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D4 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D5 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14156 D9 -0.00042 0.00000 0.00000 -0.00042 -0.00042 -0.00083 D10 3.14119 0.00000 0.00000 -0.00040 -0.00040 3.14079 D11 3.14119 0.00000 0.00000 -0.00040 -0.00040 3.14079 D12 -0.00039 0.00000 0.00000 -0.00039 -0.00039 -0.00078 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-1.634505D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0805 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3352 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0805 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4684 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0948 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0948 -DE/DX = -0.0001 ! ! A1 A(4,1,5) 123.0367 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.8027 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.1605 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.0367 -DE/DX = 0.0 ! ! A5 A(3,2,9) 123.8027 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.1605 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.3045 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4145 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 114.281 -DE/DX = 0.0001 ! ! A10 A(1,4,3) 125.3045 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.4145 -DE/DX = -0.0001 ! ! A12 A(3,4,8) 114.281 -DE/DX = 0.0001 ! ! D1 D(5,1,4,3) -179.9994 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.0002 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D4 D(10,1,4,8) 179.9988 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) -0.0007 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D8 D(9,2,3,7) 179.999 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -0.0238 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 179.9769 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 179.9769 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -0.0224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C4H6|ESC14|15-Nov-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.50582,-0.510564,0.00006|C,-1.50582,-0.510564,-0 .000061|C,-0.734186,0.579072,0.000081|C,0.734186,0.579072,-0.000081|H, 2.585426,-0.467811,-0.000059|H,-2.585426,-0.467811,0.000066|H,-1.18437 7,1.577016,0.000326|H,1.184377,1.577017,-0.000325|H,-1.120404,-1.52025 1,-0.000318|H,1.120404,-1.520251,0.000319||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0469144|RMSD=4.903e-010|RMSF=6.735e-005|ZeroPoint=0.07842 |Thermal=0.0825361|Dipole=0.,0.0288205,0.0000037|DipoleDeriv=-0.498578 2,-0.0099128,0.0000031,0.0583437,-0.3521376,0.0000004,-0.0000104,0.000 0083,-0.4019179,-0.4985781,0.0099127,0.000003,-0.0583437,-0.3521375,0. 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.00008077,0.00000002,0.00123282,-0.00215784,0.00000228,0.00024425,0.00 060399,0.00000014,0.06850356,0.24846974,0.00001568,0.00004139,-0.04333 198,-0.00000053,0.00000036,-0.00003695,-0.00000121,-0.00000122,-0.0045 5027,0.00000089,0.00000870,0.00692125,0.00000408,0.00000496,0.00862460 ,-0.00000005,-0.00000012,0.00040677,0.00000024,-0.00000004,0.00020726, 0.00000083,0.00000205,0.00925479,-0.00000014,-0.00000014,0.00018665,-0 .00001978,-0.00005594,0.02231790||-0.00008544,0.00006226,-0.00000102,0 .00008544,0.00006235,0.00000015,-0.00006998,-0.00019280,-0.00000029,0. 00006982,-0.00019314,0.00000053,0.00004496,0.00002317,0.00000021,-0.00 004496,0.00002317,0.00000016,0.00002116,0.00010419,-0.00000036,-0.0000 2101,0.00010464,0.00000035,0.00002867,0.00000308,0.00000005,-0.0000286 7,0.00000307,0.00000021|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 15:24:47 2016.