Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\E x1_diene_opt_2.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 0.08006 C -1.50582 -0.51056 -0.08006 C -0.73419 0.57907 0.13008 C 0.73419 0.57907 -0.13008 H 2.58543 -0.46781 -0.11006 H -2.58543 -0.46781 0.11007 H -1.18438 1.57702 0.50033 H 1.18438 1.57702 -0.50033 H -1.1204 -1.52025 -0.46032 H 1.1204 -1.52025 0.46032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3516 estimate D2E/DX2 ! ! R2 R(1,5) 1.0971 estimate D2E/DX2 ! ! R3 R(1,10) 1.1457 estimate D2E/DX2 ! ! R4 R(2,3) 1.3516 estimate D2E/DX2 ! ! R5 R(2,6) 1.0971 estimate D2E/DX2 ! ! R6 R(2,9) 1.1457 estimate D2E/DX2 ! ! R7 R(3,4) 1.4912 estimate D2E/DX2 ! ! R8 R(3,7) 1.1557 estimate D2E/DX2 ! ! R9 R(4,8) 1.1557 estimate D2E/DX2 ! ! A1 A(4,1,5) 120.2289 estimate D2E/DX2 ! ! A2 A(4,1,10) 124.7515 estimate D2E/DX2 ! ! A3 A(5,1,10) 115.019 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.2287 estimate D2E/DX2 ! ! A5 A(3,2,9) 124.7516 estimate D2E/DX2 ! ! A6 A(6,2,9) 115.0191 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.3449 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.5704 estimate D2E/DX2 ! ! A9 A(4,3,7) 116.0692 estimate D2E/DX2 ! ! A10 A(1,4,3) 122.345 estimate D2E/DX2 ! ! A11 A(1,4,8) 121.5704 estimate D2E/DX2 ! ! A12 A(3,4,8) 116.0692 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -179.161 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -0.6477 estimate D2E/DX2 ! ! D3 D(10,1,4,3) 0.5396 estimate D2E/DX2 ! ! D4 D(10,1,4,8) 179.0529 estimate D2E/DX2 ! ! D5 D(6,2,3,4) -179.1615 estimate D2E/DX2 ! ! D6 D(6,2,3,7) -0.6481 estimate D2E/DX2 ! ! D7 D(9,2,3,4) 0.5398 estimate D2E/DX2 ! ! D8 D(9,2,3,7) 179.0531 estimate D2E/DX2 ! ! D9 D(2,3,4,1) -34.8064 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 146.6037 estimate D2E/DX2 ! ! D11 D(7,3,4,1) 146.6037 estimate D2E/DX2 ! ! D12 D(7,3,4,8) -31.9862 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 0.080060 2 6 0 -1.505820 -0.510564 -0.080061 3 6 0 -0.734186 0.579072 0.130081 4 6 0 0.734186 0.579072 -0.130081 5 1 0 2.585426 -0.467811 -0.110059 6 1 0 -2.585426 -0.467811 0.110066 7 1 0 -1.184377 1.577016 0.500326 8 1 0 1.184377 1.577017 -0.500325 9 1 0 -1.120404 -1.520251 -0.460318 10 1 0 1.120404 -1.520251 0.460319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.015894 0.000000 3 C 2.491473 1.351623 0.000000 4 C 1.351623 2.491473 1.491241 0.000000 5 H 1.097052 4.091579 3.489048 2.126841 0.000000 6 H 4.091579 1.097053 2.126841 3.489048 5.175535 7 H 3.431002 2.190471 1.155701 2.252596 4.331894 8 H 2.190472 3.431002 2.252596 1.155702 2.509296 9 H 2.865053 1.145691 2.214699 2.820588 3.868267 10 H 1.145692 2.865053 2.820588 2.214699 1.891891 6 7 8 9 10 6 H 0.000000 7 H 2.509294 0.000000 8 H 4.331895 2.571439 0.000000 9 H 1.891893 3.243454 3.860918 0.000000 10 H 3.868266 3.860917 3.243455 2.422559 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 1.505108 -0.510564 0.092487 2 6 0 -1.505108 -0.510564 -0.092488 3 6 0 -0.735235 0.579072 0.124016 4 6 0 0.735235 0.579072 -0.124016 5 1 0 2.586246 -0.467811 -0.088714 6 1 0 -2.586246 -0.467811 0.088720 7 1 0 -1.188467 1.577016 0.490532 8 1 0 1.188467 1.577017 -0.490531 9 1 0 -1.116566 -1.520251 -0.469551 10 1 0 1.116566 -1.520251 0.469552 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4976289 5.7623420 4.5697567 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.844241561313 -0.964826551515 0.174775503267 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 -2.844241607851 -0.964826345015 -0.174777848848 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 -1.389392306692 1.094287213783 0.234356316678 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 1.389392383825 1.094287138753 -0.234356606160 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 4.887297408431 -0.884035145409 -0.167644231628 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 -4.887297574298 -0.884034828403 0.167657009872 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 -2.245876437985 2.980128070712 0.926971640276 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 2.245876627070 2.980129883463 -0.926969887663 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 -2.110004139083 -2.872858250983 -0.887322897394 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 2.110003932295 -2.872858465417 0.887324176911 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 69.9296729157 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) = 0.573576773319E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.00564 -0.91559 -0.77947 -0.65930 -0.60439 Alpha occ. eigenvalues -- -0.53473 -0.51940 -0.45919 -0.43008 -0.41249 Alpha occ. eigenvalues -- -0.34901 Alpha virt. eigenvalues -- 0.01891 0.06836 0.16138 0.18404 0.19476 Alpha virt. eigenvalues -- 0.21345 0.21382 0.21850 0.23025 0.23065 Alpha virt. eigenvalues -- 0.23267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00564 -0.91559 -0.77947 -0.65930 -0.60439 1 1 C 1S 0.37503 0.47676 0.37025 0.24164 0.03345 2 1PX -0.11209 -0.01681 0.10931 0.13170 0.35443 3 1PY 0.11401 0.11199 -0.13063 -0.30615 0.14574 4 1PZ -0.02079 -0.02651 0.01185 0.09149 -0.07459 5 2 C 1S 0.37503 -0.47676 0.37025 -0.24164 0.03345 6 1PX 0.11209 -0.01681 -0.10930 0.13169 -0.35443 7 1PY 0.11401 -0.11199 -0.13063 0.30615 0.14574 8 1PZ 0.02079 -0.02651 -0.01185 0.09149 0.07459 9 3 C 1S 0.50619 -0.32918 -0.29709 0.31132 0.01212 10 1PX 0.05676 0.22274 -0.23441 -0.15341 -0.29609 11 1PY -0.10434 0.11127 -0.23157 0.13392 0.29739 12 1PZ -0.03472 0.01330 -0.00649 0.09812 0.08947 13 4 C 1S 0.50619 0.32918 -0.29709 -0.31132 0.01212 14 1PX -0.05676 0.22274 0.23441 -0.15341 0.29609 15 1PY -0.10434 -0.11127 -0.23157 -0.13392 0.29739 16 1PZ 0.03472 0.01330 0.00649 0.09812 -0.08947 17 5 H 1S 0.12613 0.21568 0.23034 0.18777 0.25412 18 6 H 1S 0.12613 -0.21567 0.23034 -0.18777 0.25413 19 7 H 1S 0.16349 -0.13516 -0.19143 0.26837 0.26848 20 8 H 1S 0.16349 0.13516 -0.19143 -0.26837 0.26849 21 9 H 1S 0.13849 -0.15447 0.21722 -0.25858 -0.15976 22 10 H 1S 0.13849 0.15447 0.21722 0.25858 -0.15976 6 7 8 9 10 O O O O O Eigenvalues -- -0.53473 -0.51940 -0.45919 -0.43008 -0.41249 1 1 C 1S -0.03127 -0.03200 0.00405 -0.01122 -0.03912 2 1PX -0.13186 0.46004 0.17755 0.31987 0.11981 3 1PY 0.41988 -0.04568 0.38728 0.10190 0.03803 4 1PZ -0.13152 -0.13611 -0.04992 -0.08470 0.43019 5 2 C 1S -0.03127 0.03200 -0.00405 -0.01122 0.03912 6 1PX 0.13186 0.46004 0.17755 -0.31986 0.11981 7 1PY 0.41988 0.04569 -0.38728 0.10189 -0.03803 8 1PZ 0.13152 -0.13611 -0.04992 0.08471 0.43018 9 3 C 1S 0.00038 0.04946 0.08805 0.04103 -0.02031 10 1PX -0.28532 -0.01744 0.03330 0.41962 0.08036 11 1PY -0.32030 -0.26112 0.24539 -0.13138 -0.27972 12 1PZ -0.00516 -0.20891 0.22713 -0.09293 0.43917 13 4 C 1S 0.00038 -0.04946 -0.08805 0.04103 0.02031 14 1PX 0.28532 -0.01743 0.03330 -0.41962 0.08037 15 1PY -0.32030 0.26111 -0.24539 -0.13137 0.27972 16 1PZ 0.00516 -0.20891 0.22713 0.09294 0.43917 17 5 H 1S -0.09219 0.32629 0.15199 0.27006 0.01923 18 6 H 1S -0.09219 -0.32629 -0.15199 0.27006 -0.01923 19 7 H 1S -0.12547 -0.17895 0.27367 -0.24315 -0.13225 20 8 H 1S -0.12547 0.17895 -0.27367 -0.24315 0.13226 21 9 H 1S -0.28245 0.11693 0.31195 -0.21046 -0.04198 22 10 H 1S -0.28245 -0.11693 -0.31195 -0.21046 0.04198 11 12 13 14 15 O V V V V Eigenvalues -- -0.34901 0.01891 0.06836 0.16138 0.18404 1 1 C 1S 0.01918 0.01702 -0.02604 -0.00626 0.01154 2 1PX 0.05460 0.06563 0.08378 0.14333 -0.04858 3 1PY 0.18242 0.18429 0.09755 0.00874 -0.25282 4 1PZ 0.52349 0.50847 0.41694 -0.02567 0.06340 5 2 C 1S 0.01918 -0.01702 -0.02604 0.00626 0.01154 6 1PX -0.05461 0.06563 -0.08378 0.14333 0.04858 7 1PY 0.18242 -0.18429 0.09755 -0.00874 -0.25281 8 1PZ -0.52349 0.50847 -0.41694 -0.02567 -0.06340 9 3 C 1S -0.00765 0.00179 0.00635 0.27277 -0.12256 10 1PX -0.06330 -0.07119 0.07835 0.58015 0.05248 11 1PY 0.08625 0.12680 -0.17336 0.00664 -0.31868 12 1PZ -0.41927 -0.42439 0.51969 -0.09228 -0.15348 13 4 C 1S -0.00765 -0.00179 0.00635 -0.27277 -0.12257 14 1PX 0.06330 -0.07119 -0.07835 0.58015 -0.05248 15 1PY 0.08625 -0.12680 -0.17336 -0.00664 -0.31868 16 1PZ 0.41927 -0.42439 -0.51969 -0.09228 0.15348 17 5 H 1S -0.01263 -0.00466 0.00881 -0.21314 0.07236 18 6 H 1S -0.01263 0.00466 0.00881 0.21314 0.07236 19 7 H 1S -0.04321 0.04018 0.05052 0.04431 0.44225 20 8 H 1S -0.04321 -0.04018 0.05052 -0.04431 0.44226 21 9 H 1S -0.00308 -0.00163 -0.00273 -0.10843 -0.29301 22 10 H 1S -0.00308 0.00163 -0.00273 0.10843 -0.29301 16 17 18 19 20 V V V V V Eigenvalues -- 0.19476 0.21345 0.21382 0.21850 0.23025 1 1 C 1S -0.15677 0.22495 0.03616 -0.28033 -0.29944 2 1PX 0.13240 -0.41296 -0.14807 -0.08524 -0.19992 3 1PY 0.06061 0.12997 0.44183 0.29118 -0.23153 4 1PZ -0.05181 0.03613 -0.12518 -0.07998 0.09892 5 2 C 1S 0.15677 0.22496 -0.03608 -0.28034 -0.29947 6 1PX 0.13240 0.41302 -0.14793 0.08525 0.19996 7 1PY -0.06061 0.13013 -0.44178 0.29118 -0.23155 8 1PZ -0.05182 -0.03608 -0.12519 0.07998 -0.09893 9 3 C 1S -0.34396 -0.23893 0.28460 -0.16337 0.23410 10 1PX 0.02918 0.16858 -0.14226 0.09957 -0.21321 11 1PY -0.21552 0.27199 -0.20727 -0.11680 -0.02344 12 1PZ -0.04711 0.08911 -0.02338 -0.06719 0.01439 13 4 C 1S 0.34396 -0.23883 -0.28469 -0.16336 0.23411 14 1PX 0.02918 -0.16853 -0.14232 -0.09957 0.21318 15 1PY 0.21552 0.27191 0.20737 -0.11680 -0.02344 16 1PZ -0.04710 -0.08911 -0.02341 0.06719 -0.01438 17 5 H 1S -0.01618 0.22671 0.06595 0.25358 0.40475 18 6 H 1S 0.01618 0.22673 -0.06587 0.25359 0.40481 19 7 H 1S 0.46506 -0.01368 -0.07918 0.22803 -0.19362 20 8 H 1S -0.46505 -0.01371 0.07918 0.22803 -0.19360 21 9 H 1S -0.25917 -0.20404 -0.33247 0.38975 -0.06789 22 10 H 1S 0.25917 -0.20416 0.33240 0.38975 -0.06788 21 22 V V Eigenvalues -- 0.23065 0.23267 1 1 C 1S -0.16913 -0.39615 2 1PX 0.34693 -0.20057 3 1PY 0.06728 -0.05274 4 1PZ -0.06764 0.05213 5 2 C 1S 0.16916 0.39611 6 1PX 0.34691 -0.20054 7 1PY -0.06726 0.05272 8 1PZ -0.06763 0.05212 9 3 C 1S -0.10165 -0.00611 10 1PX -0.14007 0.19136 11 1PY 0.34857 0.18972 12 1PZ 0.10318 0.00737 13 4 C 1S 0.10163 0.00613 14 1PX -0.14008 0.19138 15 1PY -0.34857 -0.18972 16 1PZ 0.10318 0.00737 17 5 H 1S -0.19640 0.44687 18 6 H 1S 0.19636 -0.44682 19 7 H 1S -0.23623 -0.05802 20 8 H 1S 0.23625 0.05800 21 9 H 1S -0.29234 -0.14703 22 10 H 1S 0.29234 0.14703 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13716 2 1PX 0.03398 1.09591 3 1PY -0.06111 0.04377 1.06211 4 1PZ 0.01199 -0.02284 -0.02176 1.03961 5 2 C 1S -0.01587 0.01351 0.01508 0.02482 1.13716 6 1PX -0.01351 0.00464 -0.00337 -0.00692 -0.03398 7 1PY 0.01508 0.00337 0.02294 0.08918 -0.06111 8 1PZ -0.02482 -0.00692 -0.08918 -0.17900 -0.01200 9 3 C 1S -0.00504 0.02046 0.00025 -0.01026 0.32353 10 1PX -0.01148 0.03006 -0.01198 0.00463 -0.27817 11 1PY 0.00785 0.00482 -0.00531 -0.02419 -0.41494 12 1PZ 0.00241 -0.01501 0.01493 -0.00464 -0.07950 13 4 C 1S 0.32353 -0.30950 0.40469 -0.07966 -0.00504 14 1PX 0.27817 -0.09578 0.36662 0.05673 0.01148 15 1PY -0.41495 0.38202 -0.27646 0.32676 0.00785 16 1PZ 0.07950 0.05316 0.32770 0.86322 -0.00241 17 5 H 1S 0.55663 0.79891 0.03838 -0.13694 0.00615 18 6 H 1S 0.00615 -0.00308 -0.00705 -0.00789 0.55663 19 7 H 1S 0.03532 -0.03928 0.01854 -0.05856 -0.01436 20 8 H 1S -0.01436 0.00856 -0.02880 0.01369 0.03532 21 9 H 1S 0.00238 -0.01191 -0.00146 -0.00827 0.55024 22 10 H 1S 0.55024 -0.30268 -0.70443 0.26816 0.00238 6 7 8 9 10 6 1PX 1.09591 7 1PY -0.04377 1.06211 8 1PZ -0.02284 0.02176 1.03961 9 3 C 1S 0.30950 0.40469 0.07966 1.12456 10 1PX -0.09578 -0.36662 0.05673 -0.01654 0.97670 11 1PY -0.38202 -0.27646 -0.32676 0.06570 -0.02883 12 1PZ 0.05317 -0.32770 0.86322 0.02350 -0.00703 13 4 C 1S -0.02046 0.00025 0.01026 0.26098 0.46604 14 1PX 0.03006 0.01198 0.00463 -0.46604 -0.65262 15 1PY -0.00482 -0.00531 0.02419 -0.01205 -0.00676 16 1PZ -0.01501 -0.01493 -0.00464 0.08418 0.14467 17 5 H 1S 0.00308 -0.00705 0.00789 0.05246 0.07699 18 6 H 1S -0.79891 0.03838 0.13694 -0.01391 -0.00361 19 7 H 1S -0.00856 -0.02880 -0.01369 0.55832 -0.31703 20 8 H 1S 0.03928 0.01854 0.05856 -0.02557 -0.03834 21 9 H 1S 0.30268 -0.70443 -0.26816 -0.00128 0.01390 22 10 H 1S 0.01191 -0.00146 0.00827 -0.01908 -0.02704 11 12 13 14 15 11 1PY 1.03438 12 1PZ 0.02299 0.98323 13 4 C 1S -0.01205 -0.08418 1.12456 14 1PX 0.00676 0.14467 0.01654 0.97670 15 1PY 0.08658 0.01475 0.06570 0.02883 1.03438 16 1PZ -0.01475 0.20841 -0.02349 -0.00703 -0.02299 17 5 H 1S -0.00420 -0.01273 -0.01391 0.00361 0.01235 18 6 H 1S 0.01235 0.00287 0.05246 -0.07699 -0.00420 19 7 H 1S 0.69459 0.25389 -0.02557 0.03834 0.00748 20 8 H 1S 0.00748 -0.01010 0.55832 0.31703 0.69459 21 9 H 1S 0.02306 0.00472 -0.01908 0.02704 -0.00072 22 10 H 1S -0.00072 0.00247 -0.00128 -0.01390 0.02306 16 17 18 19 20 16 1PZ 0.98323 17 5 H 1S -0.00287 0.85368 18 6 H 1S 0.01273 0.00685 0.85368 19 7 H 1S 0.01010 -0.01378 -0.02140 0.85378 20 8 H 1S -0.25389 -0.02140 -0.01377 -0.00503 0.85378 21 9 H 1S -0.00247 -0.00193 -0.01349 0.09279 0.00685 22 10 H 1S -0.00472 -0.01349 -0.00193 0.00685 0.09279 21 22 21 9 H 1S 0.83888 22 10 H 1S 0.02499 0.83888 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13716 2 1PX 0.00000 1.09591 3 1PY 0.00000 0.00000 1.06211 4 1PZ 0.00000 0.00000 0.00000 1.03961 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13716 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 1.09591 7 1PY 0.00000 1.06211 8 1PZ 0.00000 0.00000 1.03961 9 3 C 1S 0.00000 0.00000 0.00000 1.12456 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97670 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 1.03438 12 1PZ 0.00000 0.98323 13 4 C 1S 0.00000 0.00000 1.12456 14 1PX 0.00000 0.00000 0.00000 0.97670 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03438 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 0.98323 17 5 H 1S 0.00000 0.85368 18 6 H 1S 0.00000 0.00000 0.85368 19 7 H 1S 0.00000 0.00000 0.00000 0.85378 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85378 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 0.83888 22 10 H 1S 0.00000 0.83888 Gross orbital populations: 1 1 1 C 1S 1.13716 2 1PX 1.09591 3 1PY 1.06211 4 1PZ 1.03961 5 2 C 1S 1.13716 6 1PX 1.09591 7 1PY 1.06211 8 1PZ 1.03961 9 3 C 1S 1.12456 10 1PX 0.97670 11 1PY 1.03438 12 1PZ 0.98323 13 4 C 1S 1.12456 14 1PX 0.97670 15 1PY 1.03438 16 1PZ 0.98323 17 5 H 1S 0.85368 18 6 H 1S 0.85368 19 7 H 1S 0.85378 20 8 H 1S 0.85378 21 9 H 1S 0.83888 22 10 H 1S 0.83888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.334788 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.334787 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.118870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.118869 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853683 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853683 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 0.853776 0.000000 0.000000 0.000000 8 H 0.000000 0.853776 0.000000 0.000000 9 H 0.000000 0.000000 0.838884 0.000000 10 H 0.000000 0.000000 0.000000 0.838884 Mulliken charges: 1 1 C -0.334788 2 C -0.334787 3 C -0.118870 4 C -0.118869 5 H 0.146317 6 H 0.146317 7 H 0.146224 8 H 0.146224 9 H 0.161116 10 H 0.161116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027354 2 C -0.027354 3 C 0.027354 4 C 0.027355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1503 Z= 0.0000 Tot= 0.1503 N-N= 6.992967291572D+01 E-N=-1.134661887352D+02 KE=-1.293987208681D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.005639 -0.989599 2 O -0.915592 -0.898603 3 O -0.779468 -0.771988 4 O -0.659299 -0.657796 5 O -0.604388 -0.576829 6 O -0.534730 -0.477687 7 O -0.519395 -0.490771 8 O -0.459187 -0.456904 9 O -0.430083 -0.425210 10 O -0.412492 -0.387897 11 O -0.349012 -0.336653 12 V 0.018905 -0.244865 13 V 0.068365 -0.213004 14 V 0.161382 -0.167893 15 V 0.184042 -0.225763 16 V 0.194764 -0.246626 17 V 0.213446 -0.153544 18 V 0.213824 -0.156207 19 V 0.218496 -0.215528 20 V 0.230250 -0.191886 21 V 0.230651 -0.165273 22 V 0.232666 -0.198715 Total kinetic energy from orbitals=-1.293987208681D+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 -0.011407419 0.002877296 0.000952416 2 6 0.011406966 0.002877544 -0.000951322 3 6 -0.002277335 -0.000674744 -0.003845477 4 6 0.002277341 -0.000674383 0.003845202 5 1 -0.009160709 -0.004506582 0.002745664 6 1 0.009161240 -0.004506655 -0.002746195 7 1 0.013381185 -0.027827024 -0.010126415 8 1 -0.013381228 -0.027827240 0.010126441 9 1 -0.010084680 0.030130828 0.010900865 10 1 0.010084637 0.030130960 -0.010901179 ------------------------------------------------------------------- Cartesian Forces: Max 0.030130960 RMS 0.012795480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033564771 RMS 0.014728818 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00882 0.01855 0.01855 0.02729 0.02729 Eigenvalues --- 0.02729 0.02729 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.28203 0.28203 0.29095 0.29095 0.33314 Eigenvalues --- 0.34010 0.34010 0.54677 0.54677 RFO step: Lambda=-2.07779429D-02 EMin= 8.81808329D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05703194 RMS(Int)= 0.00046561 Iteration 2 RMS(Cart)= 0.00087543 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55420 -0.03008 0.00000 -0.05300 -0.05300 2.50119 R2 2.07313 -0.00967 0.00000 -0.02679 -0.02679 2.04634 R3 2.16504 -0.03356 0.00000 -0.10767 -0.10767 2.05737 R4 2.55420 -0.03008 0.00000 -0.05300 -0.05300 2.50119 R5 2.07313 -0.00967 0.00000 -0.02679 -0.02679 2.04634 R6 2.16504 -0.03356 0.00000 -0.10767 -0.10767 2.05737 R7 2.81804 -0.02244 0.00000 -0.06340 -0.06340 2.75464 R8 2.18396 -0.03249 0.00000 -0.10728 -0.10728 2.07668 R9 2.18396 -0.03249 0.00000 -0.10728 -0.10728 2.07668 A1 2.09839 0.00688 0.00000 0.03803 0.03803 2.13642 A2 2.17733 -0.00488 0.00000 -0.02700 -0.02700 2.15032 A3 2.00746 -0.00199 0.00000 -0.01103 -0.01103 1.99643 A4 2.09839 0.00688 0.00000 0.03803 0.03803 2.13642 A5 2.17733 -0.00488 0.00000 -0.02700 -0.02700 2.15032 A6 2.00746 -0.00199 0.00000 -0.01103 -0.01103 1.99643 A7 2.13532 0.00687 0.00000 0.02856 0.02856 2.16388 A8 2.12180 -0.00262 0.00000 -0.00973 -0.00973 2.11207 A9 2.02579 -0.00424 0.00000 -0.01869 -0.01870 2.00709 A10 2.13532 0.00687 0.00000 0.02856 0.02856 2.16388 A11 2.12180 -0.00262 0.00000 -0.00973 -0.00973 2.11207 A12 2.02579 -0.00424 0.00000 -0.01869 -0.01870 2.00709 D1 -3.12695 -0.00026 0.00000 -0.00601 -0.00602 -3.13297 D2 -0.01130 0.00000 0.00000 0.00065 0.00066 -0.01065 D3 0.00942 -0.00030 0.00000 -0.00686 -0.00687 0.00255 D4 3.12506 -0.00004 0.00000 -0.00020 -0.00020 3.12486 D5 -3.12696 -0.00026 0.00000 -0.00600 -0.00601 -3.13297 D6 -0.01131 0.00000 0.00000 0.00065 0.00066 -0.01065 D7 0.00942 -0.00030 0.00000 -0.00687 -0.00687 0.00255 D8 3.12507 -0.00004 0.00000 -0.00021 -0.00020 3.12486 D9 -0.60749 0.00003 0.00000 -0.00148 -0.00149 -0.60898 D10 2.55872 -0.00023 0.00000 -0.00788 -0.00788 2.55084 D11 2.55872 -0.00023 0.00000 -0.00787 -0.00787 2.55084 D12 -0.55826 -0.00050 0.00000 -0.01427 -0.01426 -0.57252 Item Value Threshold Converged? Maximum Force 0.033565 0.000450 NO RMS Force 0.014729 0.000300 NO Maximum Displacement 0.130833 0.001800 NO RMS Displacement 0.057010 0.001200 NO Predicted change in Energy=-1.106313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502913 -0.492947 0.079799 2 6 0 -1.502913 -0.492947 -0.079798 3 6 0 -0.718662 0.554103 0.121417 4 6 0 0.718662 0.554104 -0.121415 5 1 0 2.569998 -0.462240 -0.101884 6 1 0 -2.569998 -0.462239 0.101887 7 1 0 -1.129712 1.509562 0.476082 8 1 0 1.129712 1.509563 -0.476082 9 1 0 -1.136418 -1.451017 -0.444602 10 1 0 1.136418 -1.451017 0.444603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010060 0.000000 3 C 2.456307 1.323575 0.000000 4 C 1.323575 2.456307 1.457693 0.000000 5 H 1.082877 4.073087 3.449363 2.112056 0.000000 6 H 4.073087 1.082878 2.112055 3.449363 5.144034 7 H 3.331336 2.111475 1.098932 2.164808 4.232010 8 H 2.111475 3.331336 2.164808 1.098932 2.470314 9 H 2.856390 1.088714 2.124948 2.750687 3.851319 10 H 1.088714 2.856389 2.750687 2.124948 1.825235 6 7 8 9 10 6 H 0.000000 7 H 2.470313 0.000000 8 H 4.232010 2.451859 0.000000 9 H 1.825236 3.100441 3.728454 0.000000 10 H 3.851319 3.728454 3.100442 2.440587 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 1.502591 -0.490497 0.085651 2 6 0 -1.502591 -0.490497 -0.085651 3 6 0 -0.719130 0.556554 0.118616 4 6 0 0.719130 0.556554 -0.118616 5 1 0 2.570376 -0.459789 -0.091875 6 1 0 -2.570375 -0.459789 0.091877 7 1 0 -1.131558 1.512013 0.471678 8 1 0 1.131558 1.512013 -0.471679 9 1 0 -1.134678 -1.448567 -0.449025 10 1 0 1.134678 -1.448567 0.449025 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1962002 5.8440920 4.6987965 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 70.8910909907 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_diene_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001787 0.000000 Ang= 0.20 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) = 0.471917263615E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 0.009931046 -0.013225620 0.002570199 2 6 -0.009931228 -0.013225424 -0.002570032 3 6 -0.001107784 0.014027684 0.003262577 4 6 0.001107816 0.014027768 -0.003262704 5 1 -0.000636053 -0.002096407 0.000805535 6 1 0.000636206 -0.002096499 -0.000805642 7 1 0.001211160 -0.001222485 -0.000219687 8 1 -0.001211155 -0.001222499 0.000219754 9 1 -0.002742928 0.002516708 0.001159420 10 1 0.002742920 0.002516773 -0.001159421 ------------------------------------------------------------------- Cartesian Forces: Max 0.014027768 RMS 0.005844980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017599638 RMS 0.005059074 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-02 DEPred=-1.11D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6420D-01 Trust test= 9.19D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01857 0.01858 0.02729 0.02729 Eigenvalues --- 0.02729 0.02729 0.15526 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16106 0.21071 0.22000 Eigenvalues --- 0.25583 0.28203 0.28636 0.29095 0.33888 Eigenvalues --- 0.34010 0.35562 0.54677 0.69108 RFO step: Lambda=-1.75948617D-03 EMin= 8.81502404D-03 Quartic linear search produced a step of -0.04403. Iteration 1 RMS(Cart)= 0.03718424 RMS(Int)= 0.00024855 Iteration 2 RMS(Cart)= 0.00032980 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50119 0.01760 0.00233 0.02392 0.02626 2.52745 R2 2.04634 -0.00082 0.00118 -0.00575 -0.00457 2.04177 R3 2.05737 -0.00353 0.00474 -0.02549 -0.02075 2.03663 R4 2.50119 0.01760 0.00233 0.02392 0.02626 2.52745 R5 2.04634 -0.00082 0.00118 -0.00575 -0.00457 2.04177 R6 2.05737 -0.00353 0.00474 -0.02549 -0.02075 2.03663 R7 2.75464 0.01191 0.00279 0.02578 0.02857 2.78321 R8 2.07668 -0.00159 0.00472 -0.01929 -0.01457 2.06211 R9 2.07668 -0.00159 0.00472 -0.01929 -0.01457 2.06211 A1 2.13642 0.00184 -0.00167 0.01600 0.01433 2.15075 A2 2.15032 0.00079 0.00119 0.00100 0.00219 2.15251 A3 1.99643 -0.00263 0.00049 -0.01702 -0.01653 1.97989 A4 2.13642 0.00184 -0.00167 0.01600 0.01433 2.15075 A5 2.15032 0.00079 0.00119 0.00100 0.00219 2.15251 A6 1.99643 -0.00263 0.00049 -0.01702 -0.01653 1.97989 A7 2.16388 0.00307 -0.00126 0.01700 0.01574 2.17962 A8 2.11207 -0.00089 0.00043 -0.00407 -0.00364 2.10843 A9 2.00709 -0.00218 0.00082 -0.01287 -0.01205 1.99504 A10 2.16388 0.00307 -0.00126 0.01700 0.01574 2.17962 A11 2.11207 -0.00089 0.00043 -0.00407 -0.00364 2.10843 A12 2.00709 -0.00218 0.00082 -0.01287 -0.01205 1.99504 D1 -3.13297 0.00000 0.00026 -0.00162 -0.00136 -3.13433 D2 -0.01065 0.00006 -0.00003 0.00272 0.00269 -0.00796 D3 0.00255 -0.00010 0.00030 -0.00518 -0.00488 -0.00233 D4 3.12486 -0.00004 0.00001 -0.00084 -0.00083 3.12404 D5 -3.13297 0.00000 0.00026 -0.00162 -0.00136 -3.13433 D6 -0.01065 0.00006 -0.00003 0.00272 0.00270 -0.00796 D7 0.00255 -0.00010 0.00030 -0.00518 -0.00488 -0.00233 D8 3.12486 -0.00004 0.00001 -0.00084 -0.00083 3.12404 D9 -0.60898 -0.00021 0.00007 -0.02293 -0.02287 -0.63185 D10 2.55084 -0.00027 0.00035 -0.02710 -0.02676 2.52409 D11 2.55084 -0.00027 0.00035 -0.02710 -0.02676 2.52409 D12 -0.57252 -0.00034 0.00063 -0.03127 -0.03064 -0.60316 Item Value Threshold Converged? Maximum Force 0.017600 0.000450 NO RMS Force 0.005059 0.000300 NO Maximum Displacement 0.110067 0.001800 NO RMS Displacement 0.037189 0.001200 NO Predicted change in Energy=-9.007008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537089 -0.491791 0.086571 2 6 0 -1.537089 -0.491791 -0.086569 3 6 0 -0.726159 0.551063 0.122417 4 6 0 0.726159 0.551063 -0.122415 5 1 0 2.601480 -0.460114 -0.096357 6 1 0 -2.601480 -0.460114 0.096359 7 1 0 -1.119991 1.500666 0.488368 8 1 0 1.119990 1.500666 -0.488367 9 1 0 -1.194663 -1.442361 -0.461638 10 1 0 1.194663 -1.442361 0.461639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.079050 0.000000 3 C 2.492212 1.337470 0.000000 4 C 1.337470 2.492212 1.472811 0.000000 5 H 1.080460 4.138702 3.484756 2.130724 0.000000 6 H 4.138702 1.080460 2.130724 3.484756 5.206527 7 H 3.345355 2.115280 1.091224 2.164040 4.246870 8 H 2.115279 3.345355 2.164040 1.091224 2.488602 9 H 2.943907 1.077736 2.129402 2.788972 3.938139 10 H 1.077736 2.943906 2.788972 2.129402 1.804245 6 7 8 9 10 6 H 0.000000 7 H 2.488602 0.000000 8 H 4.246870 2.443671 0.000000 9 H 1.804246 3.093459 3.744294 0.000000 10 H 3.938139 3.744294 3.093459 2.561507 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 1.537151 -0.488712 0.085461 2 6 0 -1.537151 -0.488712 -0.085461 3 6 0 -0.726071 0.554141 0.122940 4 6 0 0.726071 0.554141 -0.122940 5 1 0 2.601410 -0.457036 -0.098235 6 1 0 -2.601410 -0.457036 0.098235 7 1 0 -1.119638 1.503744 0.489175 8 1 0 1.119638 1.503744 -0.489175 9 1 0 -1.194996 -1.439282 -0.460777 10 1 0 1.194995 -1.439282 0.460776 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3150722 5.6232064 4.5672000 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 70.5640706626 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_diene_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001597 0.000000 Ang= -0.18 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) = 0.465778672529E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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 -0.003427139 0.004316703 -0.000713870 2 6 0.003427100 0.004316835 0.000713795 3 6 -0.000334455 -0.004233105 -0.000845331 4 6 0.000334467 -0.004233069 0.000845338 5 1 -0.000373539 0.000173694 0.000091115 6 1 0.000373559 0.000173640 -0.000091099 7 1 -0.000151116 0.001258379 0.000672344 8 1 0.000151120 0.001258397 -0.000672334 9 1 0.000315091 -0.001515752 -0.000400498 10 1 -0.000315089 -0.001515723 0.000400541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004316835 RMS 0.001904875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004849621 RMS 0.001555075 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.14D-04 DEPred=-9.01D-04 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 8.4853D-01 2.7269D-01 Trust test= 6.82D-01 RLast= 9.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00875 0.01859 0.01860 0.02729 0.02729 Eigenvalues --- 0.02729 0.02732 0.15174 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16134 0.22000 0.22733 Eigenvalues --- 0.27410 0.28203 0.28610 0.29095 0.33790 Eigenvalues --- 0.34010 0.36021 0.54677 0.79143 RFO step: Lambda=-2.79848127D-05 EMin= 8.75030240D-03 Quartic linear search produced a step of -0.23737. Iteration 1 RMS(Cart)= 0.01038189 RMS(Int)= 0.00001744 Iteration 2 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52745 -0.00485 -0.00623 0.00069 -0.00554 2.52191 R2 2.04177 -0.00038 0.00108 -0.00144 -0.00036 2.04141 R3 2.03663 0.00158 0.00492 0.00105 0.00598 2.04260 R4 2.52745 -0.00485 -0.00623 0.00069 -0.00554 2.52191 R5 2.04177 -0.00038 0.00108 -0.00144 -0.00036 2.04141 R6 2.03663 0.00158 0.00492 0.00105 0.00598 2.04260 R7 2.78321 -0.00357 -0.00678 0.00002 -0.00676 2.77645 R8 2.06211 0.00138 0.00346 0.00213 0.00559 2.06770 R9 2.06211 0.00138 0.00346 0.00213 0.00559 2.06770 A1 2.15075 -0.00038 -0.00340 0.00089 -0.00251 2.14824 A2 2.15251 0.00042 -0.00052 0.00299 0.00247 2.15498 A3 1.97989 -0.00004 0.00392 -0.00387 0.00005 1.97995 A4 2.15075 -0.00038 -0.00340 0.00089 -0.00251 2.14824 A5 2.15251 0.00042 -0.00052 0.00299 0.00247 2.15498 A6 1.97989 -0.00004 0.00392 -0.00387 0.00005 1.97995 A7 2.17962 -0.00180 -0.00374 -0.00290 -0.00664 2.17299 A8 2.10843 0.00125 0.00086 0.00399 0.00486 2.11329 A9 1.99504 0.00055 0.00286 -0.00107 0.00179 1.99683 A10 2.17962 -0.00180 -0.00374 -0.00290 -0.00664 2.17299 A11 2.10843 0.00125 0.00086 0.00399 0.00486 2.11329 A12 1.99504 0.00055 0.00286 -0.00107 0.00179 1.99683 D1 -3.13433 0.00005 0.00032 0.00111 0.00144 -3.13289 D2 -0.00796 0.00009 -0.00064 0.00311 0.00247 -0.00549 D3 -0.00233 0.00011 0.00116 0.00200 0.00315 0.00082 D4 3.12404 0.00014 0.00020 0.00399 0.00418 3.12822 D5 -3.13433 0.00005 0.00032 0.00111 0.00143 -3.13289 D6 -0.00796 0.00009 -0.00064 0.00311 0.00247 -0.00549 D7 -0.00233 0.00011 0.00116 0.00200 0.00315 0.00082 D8 3.12404 0.00014 0.00020 0.00399 0.00419 3.12822 D9 -0.63185 -0.00004 0.00543 -0.00627 -0.00084 -0.63269 D10 2.52409 -0.00007 0.00635 -0.00819 -0.00184 2.52224 D11 2.52409 -0.00007 0.00635 -0.00819 -0.00184 2.52224 D12 -0.60316 -0.00011 0.00727 -0.01011 -0.00284 -0.60600 Item Value Threshold Converged? Maximum Force 0.004850 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.028354 0.001800 NO RMS Displacement 0.010380 0.001200 NO Predicted change in Energy=-7.775675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526886 -0.491854 0.086354 2 6 0 -1.526886 -0.491854 -0.086353 3 6 0 -0.724134 0.553360 0.123658 4 6 0 0.724134 0.553360 -0.123657 5 1 0 2.591249 -0.464015 -0.096240 6 1 0 -2.591249 -0.464015 0.096242 7 1 0 -1.119822 1.504343 0.492835 8 1 0 1.119822 1.504343 -0.492834 9 1 0 -1.179659 -1.444372 -0.461167 10 1 0 1.179659 -1.444371 0.461169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.058652 0.000000 3 C 2.482127 1.334536 0.000000 4 C 1.334536 2.482127 1.469232 0.000000 5 H 1.080270 4.118241 3.474934 2.126481 0.000000 6 H 4.118241 1.080270 2.126481 3.474934 5.186071 7 H 3.339924 2.118009 1.094180 2.164394 4.241873 8 H 2.118009 3.339924 2.164395 1.094180 2.489341 9 H 2.921037 1.080899 2.130834 2.780156 3.913313 10 H 1.080899 2.921037 2.780156 2.130834 1.806762 6 7 8 9 10 6 H 0.000000 7 H 2.489340 0.000000 8 H 4.241873 2.446946 0.000000 9 H 1.806763 3.099777 3.739456 0.000000 10 H 3.913312 3.739456 3.099777 2.533196 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 1.526886 -0.489520 0.086353 2 6 0 -1.526886 -0.489520 -0.086353 3 6 0 -0.724134 0.555694 0.123657 4 6 0 0.724134 0.555694 -0.123658 5 1 0 2.591249 -0.461681 -0.096241 6 1 0 -2.591249 -0.461681 0.096241 7 1 0 -1.119822 1.506677 0.492834 8 1 0 1.119822 1.506677 -0.492834 9 1 0 -1.179659 -1.442038 -0.461168 10 1 0 1.179659 -1.442038 0.461168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2098845 5.6855880 4.6046000 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 70.6408181911 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_diene_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= 0.04 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) = 0.464942591512E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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 -0.000530580 0.000624912 -0.000044153 2 6 0.000530563 0.000624954 0.000044224 3 6 -0.000740073 -0.000302956 0.000155338 4 6 0.000740083 -0.000302930 -0.000155347 5 1 -0.000051597 -0.000188319 0.000117504 6 1 0.000051611 -0.000188336 -0.000117542 7 1 0.000113132 -0.000054419 0.000106461 8 1 -0.000113134 -0.000054425 -0.000106466 9 1 -0.000176440 -0.000079248 0.000000495 10 1 0.000176435 -0.000079234 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740083 RMS 0.000311348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512492 RMS 0.000179960 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.36D-05 DEPred=-7.78D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.4853D-01 6.6721D-02 Trust test= 1.08D+00 RLast= 2.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00856 0.01862 0.01866 0.02710 0.02729 Eigenvalues --- 0.02729 0.02738 0.14877 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16187 0.21701 0.22000 Eigenvalues --- 0.27727 0.28203 0.28647 0.29095 0.33685 Eigenvalues --- 0.34010 0.37328 0.54677 0.74883 RFO step: Lambda=-1.12606503D-05 EMin= 8.55688534D-03 Quartic linear search produced a step of 0.06263. Iteration 1 RMS(Cart)= 0.00809343 RMS(Int)= 0.00002931 Iteration 2 RMS(Cart)= 0.00004853 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52191 -0.00051 -0.00035 -0.00069 -0.00104 2.52087 R2 2.04141 -0.00008 -0.00002 -0.00031 -0.00033 2.04108 R3 2.04260 0.00001 0.00037 -0.00022 0.00015 2.04276 R4 2.52191 -0.00051 -0.00035 -0.00069 -0.00104 2.52087 R5 2.04141 -0.00008 -0.00002 -0.00031 -0.00033 2.04108 R6 2.04260 0.00001 0.00037 -0.00022 0.00015 2.04276 R7 2.77645 0.00025 -0.00042 0.00117 0.00075 2.77720 R8 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R9 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 A1 2.14824 0.00015 -0.00016 0.00123 0.00107 2.14931 A2 2.15498 0.00012 0.00015 0.00085 0.00101 2.15599 A3 1.97995 -0.00027 0.00000 -0.00210 -0.00209 1.97785 A4 2.14824 0.00015 -0.00016 0.00123 0.00107 2.14931 A5 2.15498 0.00012 0.00015 0.00085 0.00101 2.15599 A6 1.97995 -0.00027 0.00000 -0.00210 -0.00209 1.97786 A7 2.17299 -0.00022 -0.00042 -0.00090 -0.00131 2.17167 A8 2.11329 0.00019 0.00030 0.00106 0.00137 2.11466 A9 1.99683 0.00003 0.00011 -0.00018 -0.00007 1.99677 A10 2.17299 -0.00022 -0.00042 -0.00090 -0.00131 2.17167 A11 2.11329 0.00019 0.00030 0.00106 0.00137 2.11466 A12 1.99683 0.00003 0.00011 -0.00018 -0.00007 1.99677 D1 -3.13289 0.00005 0.00009 0.00198 0.00207 -3.13082 D2 -0.00549 0.00003 0.00015 0.00103 0.00119 -0.00430 D3 0.00082 0.00001 0.00020 0.00039 0.00058 0.00141 D4 3.12822 -0.00001 0.00026 -0.00056 -0.00030 3.12792 D5 -3.13289 0.00005 0.00009 0.00198 0.00207 -3.13082 D6 -0.00549 0.00003 0.00015 0.00103 0.00119 -0.00430 D7 0.00082 0.00001 0.00020 0.00039 0.00058 0.00141 D8 3.12822 -0.00001 0.00026 -0.00056 -0.00030 3.12792 D9 -0.63269 -0.00014 -0.00005 -0.01590 -0.01595 -0.64865 D10 2.52224 -0.00012 -0.00012 -0.01502 -0.01513 2.50711 D11 2.52224 -0.00012 -0.00012 -0.01502 -0.01513 2.50711 D12 -0.60600 -0.00011 -0.00018 -0.01413 -0.01431 -0.62031 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.021316 0.001800 NO RMS Displacement 0.008096 0.001200 NO Predicted change in Energy=-5.951211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527156 -0.490629 0.088769 2 6 0 -1.527156 -0.490629 -0.088767 3 6 0 -0.723819 0.552333 0.126643 4 6 0 0.723819 0.552333 -0.126641 5 1 0 2.591046 -0.464660 -0.095801 6 1 0 -2.591046 -0.464660 0.095802 7 1 0 -1.116755 1.501175 0.504115 8 1 0 1.116755 1.501175 -0.504114 9 1 0 -1.182348 -1.440756 -0.472020 10 1 0 1.182348 -1.440756 0.472022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.059467 0.000000 3 C 2.481148 1.333987 0.000000 4 C 1.333987 2.481148 1.469629 0.000000 5 H 1.080093 4.118289 3.474491 2.126443 0.000000 6 H 4.118290 1.080093 2.126443 3.474491 5.185632 7 H 3.336175 2.118306 1.094159 2.164686 4.239362 8 H 2.118306 3.336174 2.164686 1.094159 2.490935 9 H 2.925515 1.080979 2.130974 2.779418 3.915712 10 H 1.080980 2.925515 2.779418 2.130974 1.805440 6 7 8 9 10 6 H 0.000000 7 H 2.490935 0.000000 8 H 4.239362 2.450529 0.000000 9 H 1.805440 3.100338 3.733880 0.000000 10 H 3.915712 3.733880 3.100338 2.546173 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 1.527191 -0.488361 0.088161 2 6 0 -1.527191 -0.488361 -0.088161 3 6 0 -0.723769 0.554601 0.126930 4 6 0 0.723769 0.554601 -0.126930 5 1 0 2.591007 -0.462392 -0.096831 6 1 0 -2.591007 -0.462392 0.096830 7 1 0 -1.116555 1.503443 0.504558 8 1 0 1.116555 1.503443 -0.504558 9 1 0 -1.182535 -1.438488 -0.471551 10 1 0 1.182535 -1.438488 0.471551 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2320024 5.6806874 4.6083362 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 70.6436126293 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_diene_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000064 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) = 0.464842791151E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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 -0.000080247 0.000108212 0.000147937 2 6 0.000080241 0.000108243 -0.000147965 3 6 -0.000254271 0.000120331 0.000089393 4 6 0.000254270 0.000120323 -0.000089405 5 1 0.000055856 -0.000104378 0.000006251 6 1 -0.000055849 -0.000104391 -0.000006238 7 1 0.000100171 -0.000083988 0.000108699 8 1 -0.000100171 -0.000083984 -0.000108684 9 1 -0.000050859 -0.000040190 0.000022171 10 1 0.000050859 -0.000040178 -0.000022158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254271 RMS 0.000107955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189251 RMS 0.000078077 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 1 2 3 4 5 DE= -9.98D-06 DEPred=-5.95D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2599D-02 Trust test= 1.68D+00 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00207 0.01863 0.01922 0.02717 0.02729 Eigenvalues --- 0.02729 0.02969 0.14413 0.15999 0.16000 Eigenvalues --- 0.16000 0.16180 0.16485 0.21781 0.22000 Eigenvalues --- 0.27787 0.28203 0.28738 0.29095 0.34010 Eigenvalues --- 0.34444 0.37499 0.54677 0.90938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.75438345D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.13992 -2.13992 Iteration 1 RMS(Cart)= 0.03187725 RMS(Int)= 0.00044743 Iteration 2 RMS(Cart)= 0.00066193 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52087 0.00007 -0.00222 0.00038 -0.00184 2.51903 R2 2.04108 0.00005 -0.00072 0.00040 -0.00031 2.04077 R3 2.04276 0.00001 0.00032 0.00032 0.00064 2.04340 R4 2.52087 0.00007 -0.00222 0.00038 -0.00184 2.51903 R5 2.04108 0.00005 -0.00072 0.00040 -0.00031 2.04077 R6 2.04276 0.00001 0.00032 0.00032 0.00064 2.04340 R7 2.77720 0.00019 0.00161 0.00015 0.00175 2.77895 R8 2.06766 -0.00007 -0.00008 -0.00035 -0.00044 2.06723 R9 2.06766 -0.00007 -0.00008 -0.00035 -0.00044 2.06723 A1 2.14931 0.00010 0.00230 0.00109 0.00339 2.15270 A2 2.15599 0.00001 0.00216 -0.00002 0.00214 2.15812 A3 1.97785 -0.00011 -0.00448 -0.00103 -0.00551 1.97234 A4 2.14931 0.00010 0.00230 0.00109 0.00339 2.15270 A5 2.15599 0.00001 0.00216 -0.00002 0.00214 2.15812 A6 1.97786 -0.00011 -0.00448 -0.00103 -0.00551 1.97234 A7 2.17167 -0.00009 -0.00281 -0.00114 -0.00395 2.16772 A8 2.11466 0.00010 0.00293 0.00160 0.00453 2.11918 A9 1.99677 -0.00001 -0.00014 -0.00041 -0.00055 1.99621 A10 2.17167 -0.00009 -0.00281 -0.00114 -0.00395 2.16772 A11 2.11466 0.00010 0.00293 0.00160 0.00453 2.11918 A12 1.99677 -0.00001 -0.00014 -0.00041 -0.00055 1.99621 D1 -3.13082 -0.00002 0.00443 -0.00437 0.00006 -3.13075 D2 -0.00430 -0.00001 0.00254 -0.00080 0.00174 -0.00257 D3 0.00141 0.00001 0.00125 0.00121 0.00246 0.00387 D4 3.12792 0.00003 -0.00065 0.00478 0.00413 3.13206 D5 -3.13082 -0.00002 0.00444 -0.00437 0.00006 -3.13076 D6 -0.00430 -0.00001 0.00254 -0.00081 0.00174 -0.00257 D7 0.00141 0.00001 0.00125 0.00122 0.00246 0.00387 D8 3.12792 0.00003 -0.00065 0.00478 0.00414 3.13206 D9 -0.64865 -0.00010 -0.03414 -0.02581 -0.05995 -0.70860 D10 2.50711 -0.00012 -0.03238 -0.02918 -0.06156 2.44555 D11 2.50711 -0.00012 -0.03238 -0.02918 -0.06156 2.44555 D12 -0.62031 -0.00013 -0.03062 -0.03255 -0.06317 -0.68348 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.083178 0.001800 NO RMS Displacement 0.031913 0.001200 NO Predicted change in Energy=-1.632515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529739 -0.485483 0.100669 2 6 0 -1.529739 -0.485483 -0.100667 3 6 0 -0.722536 0.548535 0.136300 4 6 0 0.722535 0.548535 -0.136299 5 1 0 2.591447 -0.466907 -0.095995 6 1 0 -2.591447 -0.466908 0.095997 7 1 0 -1.104275 1.487337 0.548131 8 1 0 1.104275 1.487337 -0.548129 9 1 0 -1.192966 -1.426018 -0.514467 10 1 0 1.192966 -1.426018 0.514469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.066096 0.000000 3 C 2.478549 1.333013 0.000000 4 C 1.333013 2.478549 1.470558 0.000000 5 H 1.079929 4.121231 3.473840 2.127340 0.000000 6 H 4.121231 1.079928 2.127341 3.473840 5.186449 7 H 3.321186 2.119901 1.093929 2.164955 4.229933 8 H 2.119901 3.321186 2.164955 1.093929 2.497034 9 H 2.945525 1.081320 2.131587 2.776871 3.926422 10 H 1.081319 2.945526 2.776872 2.131587 1.802307 6 7 8 9 10 6 H 0.000000 7 H 2.497034 0.000000 8 H 4.229933 2.465660 0.000000 9 H 1.802306 3.102357 3.710268 0.000000 10 H 3.926422 3.710268 3.102357 2.598342 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 1.530091 -0.483665 0.095163 2 6 0 -1.530091 -0.483665 -0.095163 3 6 0 -0.722040 0.550353 0.138898 4 6 0 0.722040 0.550353 -0.138898 5 1 0 2.591085 -0.465089 -0.105320 6 1 0 -2.591085 -0.465089 0.105320 7 1 0 -1.102296 1.489156 0.552100 8 1 0 1.102296 1.489156 -0.552099 9 1 0 -1.194809 -1.424199 -0.510172 10 1 0 1.194809 -1.424199 0.510172 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3197925 5.6529203 4.6183120 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 70.6396069486 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_diene_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000608 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) = 0.464652047761E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 0.000708418 -0.000881984 0.000184159 2 6 -0.000708375 -0.000882089 -0.000184126 3 6 0.000528515 0.000549061 0.000172027 4 6 -0.000528521 0.000549065 -0.000171977 5 1 0.000160689 0.000225914 -0.000086238 6 1 -0.000160722 0.000225958 0.000086229 7 1 -0.000041828 -0.000083271 -0.000006989 8 1 0.000041827 -0.000083279 0.000006946 9 1 0.000234314 0.000190332 -0.000035903 10 1 -0.000234318 0.000190293 0.000035871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882089 RMS 0.000375017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769497 RMS 0.000237794 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 1 2 3 4 5 6 DE= -1.91D-05 DEPred=-1.63D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7222D-01 Trust test= 1.17D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.01866 0.01949 0.02729 0.02729 Eigenvalues --- 0.02748 0.03042 0.15609 0.15999 0.16000 Eigenvalues --- 0.16000 0.16162 0.18525 0.22000 0.22514 Eigenvalues --- 0.27759 0.28203 0.28764 0.29095 0.34010 Eigenvalues --- 0.35081 0.39035 0.54677 0.81299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.78066801D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15106 0.00090 -0.15196 Iteration 1 RMS(Cart)= 0.01709740 RMS(Int)= 0.00012123 Iteration 2 RMS(Cart)= 0.00018725 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51903 0.00077 -0.00044 0.00063 0.00019 2.51922 R2 2.04077 0.00018 -0.00010 0.00028 0.00019 2.04096 R3 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 R4 2.51903 0.00077 -0.00044 0.00063 0.00019 2.51922 R5 2.04077 0.00018 -0.00010 0.00029 0.00019 2.04096 R6 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 R7 2.77895 0.00015 0.00038 0.00036 0.00074 2.77969 R8 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R9 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 A1 2.15270 -0.00012 0.00068 -0.00013 0.00055 2.15325 A2 2.15812 -0.00024 0.00048 -0.00090 -0.00043 2.15770 A3 1.97234 0.00035 -0.00115 0.00101 -0.00014 1.97220 A4 2.15270 -0.00012 0.00068 -0.00013 0.00055 2.15325 A5 2.15812 -0.00024 0.00048 -0.00090 -0.00043 2.15770 A6 1.97234 0.00035 -0.00115 0.00101 -0.00014 1.97220 A7 2.16772 0.00021 -0.00080 -0.00009 -0.00089 2.16683 A8 2.11918 -0.00018 0.00089 0.00016 0.00105 2.12024 A9 1.99621 -0.00003 -0.00009 -0.00009 -0.00019 1.99603 A10 2.16772 0.00021 -0.00080 -0.00009 -0.00089 2.16683 A11 2.11918 -0.00018 0.00089 0.00016 0.00105 2.12024 A12 1.99621 -0.00003 -0.00009 -0.00009 -0.00019 1.99603 D1 -3.13075 0.00004 0.00032 0.00262 0.00295 -3.12781 D2 -0.00257 0.00000 0.00044 0.00039 0.00084 -0.00173 D3 0.00387 -0.00003 0.00046 -0.00025 0.00021 0.00408 D4 3.13206 -0.00007 0.00058 -0.00248 -0.00190 3.13016 D5 -3.13076 0.00004 0.00032 0.00262 0.00295 -3.12781 D6 -0.00257 0.00000 0.00044 0.00039 0.00084 -0.00173 D7 0.00387 -0.00003 0.00046 -0.00025 0.00021 0.00408 D8 3.13206 -0.00007 0.00058 -0.00248 -0.00190 3.13015 D9 -0.70860 -0.00011 -0.01148 -0.02144 -0.03292 -0.74152 D10 2.44555 -0.00007 -0.01160 -0.01936 -0.03096 2.41459 D11 2.44555 -0.00007 -0.01160 -0.01936 -0.03096 2.41459 D12 -0.68348 -0.00003 -0.01172 -0.01727 -0.02899 -0.71247 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.043532 0.001800 NO RMS Displacement 0.017116 0.001200 NO Predicted change in Energy=-4.837613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533069 -0.483350 0.106126 2 6 0 -1.533069 -0.483350 -0.106124 3 6 0 -0.721673 0.544931 0.141812 4 6 0 0.721673 0.544931 -0.141810 5 1 0 2.593875 -0.465218 -0.095915 6 1 0 -2.593875 -0.465218 0.095916 7 1 0 -1.097428 1.478762 0.569785 8 1 0 1.097428 1.478762 -0.569784 9 1 0 -1.201055 -1.417663 -0.537503 10 1 0 1.201056 -1.417663 0.537505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.073475 0.000000 3 C 2.478406 1.333115 0.000000 4 C 1.333115 2.478406 1.470948 0.000000 5 H 1.080028 4.126996 3.474158 2.127827 0.000000 6 H 4.126996 1.080028 2.127827 3.474158 5.191296 7 H 3.314268 2.120500 1.093797 2.165072 4.224681 8 H 2.120500 3.314268 2.165072 1.093797 2.498592 9 H 2.960175 1.081324 2.131444 2.775830 3.937467 10 H 1.081324 2.960175 2.775830 2.131444 1.802309 6 7 8 9 10 6 H 0.000000 7 H 2.498592 0.000000 8 H 4.224681 2.473056 0.000000 9 H 1.802309 3.102596 3.697748 0.000000 10 H 3.937468 3.697749 3.102596 2.631688 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 1.533598 -0.481041 0.098182 2 6 0 -1.533598 -0.481041 -0.098181 3 6 0 -0.720929 0.547240 0.145548 4 6 0 0.720929 0.547240 -0.145548 5 1 0 2.593343 -0.462909 -0.109353 6 1 0 -2.593343 -0.462909 0.109352 7 1 0 -1.094461 1.481071 0.575462 8 1 0 1.094461 1.481070 -0.575462 9 1 0 -1.203824 -1.415354 -0.531275 10 1 0 1.203824 -1.415354 0.531275 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3985181 5.6270917 4.6180521 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 70.6248366370 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_diene_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000433 0.000000 Ang= 0.05 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) = 0.464586581661E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 0.000569821 -0.000602941 0.000280263 2 6 -0.000569798 -0.000602991 -0.000280372 3 6 0.000461169 0.000291050 -0.000103078 4 6 -0.000461184 0.000290995 0.000103074 5 1 0.000064537 0.000231089 -0.000169906 6 1 -0.000064555 0.000231108 0.000169964 7 1 -0.000045302 -0.000079479 0.000050209 8 1 0.000045305 -0.000079468 -0.000050188 9 1 0.000267283 0.000160324 0.000048350 10 1 -0.000267275 0.000160311 -0.000048316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602991 RMS 0.000291164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398140 RMS 0.000168673 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 1 2 3 4 5 6 7 DE= -6.55D-06 DEPred=-4.84D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 8.4853D-01 1.8670D-01 Trust test= 1.35D+00 RLast= 6.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01866 0.02043 0.02729 0.02729 Eigenvalues --- 0.02737 0.03743 0.15788 0.15999 0.16000 Eigenvalues --- 0.16000 0.16194 0.18855 0.21883 0.22000 Eigenvalues --- 0.27439 0.28203 0.28760 0.29095 0.34010 Eigenvalues --- 0.34617 0.40485 0.54677 0.76901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.87903172D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74697 -0.39565 -1.69936 1.34803 Iteration 1 RMS(Cart)= 0.01713476 RMS(Int)= 0.00012016 Iteration 2 RMS(Cart)= 0.00016492 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51922 0.00040 0.00090 -0.00056 0.00034 2.51956 R2 2.04096 0.00010 0.00048 -0.00028 0.00021 2.04116 R3 2.04341 -0.00008 0.00003 -0.00026 -0.00023 2.04317 R4 2.51922 0.00040 0.00090 -0.00056 0.00034 2.51956 R5 2.04096 0.00010 0.00048 -0.00028 0.00021 2.04116 R6 2.04341 -0.00008 0.00003 -0.00026 -0.00023 2.04317 R7 2.77969 -0.00007 0.00016 0.00023 0.00038 2.78007 R8 2.06698 -0.00003 -0.00029 0.00015 -0.00013 2.06684 R9 2.06698 -0.00003 -0.00029 0.00015 -0.00013 2.06684 A1 2.15325 -0.00016 0.00015 -0.00089 -0.00074 2.15251 A2 2.15770 -0.00023 -0.00093 -0.00081 -0.00173 2.15597 A3 1.97220 0.00039 0.00078 0.00170 0.00248 1.97468 A4 2.15325 -0.00016 0.00015 -0.00089 -0.00074 2.15251 A5 2.15770 -0.00023 -0.00093 -0.00081 -0.00173 2.15597 A6 1.97220 0.00039 0.00078 0.00170 0.00248 1.97468 A7 2.16683 0.00016 -0.00028 -0.00004 -0.00032 2.16651 A8 2.12024 -0.00015 0.00053 -0.00033 0.00020 2.12044 A9 1.99603 0.00000 -0.00025 0.00038 0.00014 1.99616 A10 2.16683 0.00016 -0.00028 -0.00004 -0.00032 2.16651 A11 2.12024 -0.00015 0.00053 -0.00033 0.00020 2.12044 A12 1.99603 0.00000 -0.00025 0.00038 0.00014 1.99616 D1 -3.12781 -0.00007 -0.00057 -0.00029 -0.00086 -3.12867 D2 -0.00173 -0.00003 -0.00037 0.00044 0.00008 -0.00165 D3 0.00408 0.00001 0.00023 0.00024 0.00047 0.00455 D4 3.13016 0.00005 0.00044 0.00097 0.00141 3.13157 D5 -3.12781 -0.00007 -0.00057 -0.00029 -0.00086 -3.12867 D6 -0.00173 -0.00003 -0.00037 0.00044 0.00008 -0.00165 D7 0.00408 0.00001 0.00023 0.00024 0.00047 0.00455 D8 3.13015 0.00005 0.00044 0.00097 0.00141 3.13157 D9 -0.74152 -0.00001 -0.02415 -0.00724 -0.03139 -0.77292 D10 2.41459 -0.00004 -0.02436 -0.00792 -0.03228 2.38231 D11 2.41459 -0.00004 -0.02436 -0.00792 -0.03228 2.38231 D12 -0.71247 -0.00007 -0.02456 -0.00861 -0.03316 -0.74564 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.042759 0.001800 NO RMS Displacement 0.017148 0.001200 NO Predicted change in Energy=-3.620315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536761 -0.481074 0.112756 2 6 0 -1.536761 -0.481074 -0.112754 3 6 0 -0.720898 0.541167 0.146213 4 6 0 0.720898 0.541167 -0.146212 5 1 0 2.596196 -0.462715 -0.096897 6 1 0 -2.596196 -0.462715 0.096898 7 1 0 -1.091090 1.468991 0.591565 8 1 0 1.091090 1.468990 -0.591564 9 1 0 -1.208161 -1.408906 -0.560130 10 1 0 1.208161 -1.408906 0.560132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.081783 0.000000 3 C 2.478531 1.333294 0.000000 4 C 1.333294 2.478531 1.471151 0.000000 5 H 1.080136 4.133028 3.474189 2.127664 0.000000 6 H 4.133028 1.080136 2.127664 3.474189 5.196007 7 H 3.307206 2.120717 1.093726 2.165288 4.219188 8 H 2.120717 3.307206 2.165288 1.093726 2.498304 9 H 2.974600 1.081201 2.130524 2.774055 3.947531 10 H 1.081201 2.974600 2.774055 2.130524 1.803775 6 7 8 9 10 6 H 0.000000 7 H 2.498304 0.000000 8 H 4.219188 2.482278 0.000000 9 H 1.803775 3.101999 3.683725 0.000000 10 H 3.947531 3.683726 3.101999 2.663382 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 1.537537 -0.478269 0.101618 2 6 0 -1.537537 -0.478269 -0.101618 3 6 0 -0.719819 0.543972 0.151432 4 6 0 0.719819 0.543972 -0.151432 5 1 0 2.595426 -0.459910 -0.115706 6 1 0 -2.595426 -0.459910 0.115706 7 1 0 -1.086775 1.471795 0.599454 8 1 0 1.086775 1.471795 -0.599454 9 1 0 -1.212188 -1.406101 -0.551363 10 1 0 1.212188 -1.406101 0.551363 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4903541 5.5994919 4.6172790 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 70.6109685863 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_diene_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000442 0.000000 Ang= -0.05 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) = 0.464531712044E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 0.000211172 -0.000230157 0.000098961 2 6 -0.000211168 -0.000230179 -0.000099009 3 6 0.000297557 0.000049574 -0.000064333 4 6 -0.000297561 0.000049561 0.000064342 5 1 -0.000012589 0.000134041 -0.000069484 6 1 0.000012582 0.000134052 0.000069504 7 1 -0.000007522 -0.000013526 0.000010114 8 1 0.000007523 -0.000013524 -0.000010112 9 1 0.000132491 0.000060083 0.000014218 10 1 -0.000132485 0.000060077 -0.000014201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297561 RMS 0.000128366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233287 RMS 0.000076758 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 1 2 3 4 5 6 7 8 DE= -5.49D-06 DEPred=-3.62D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 8.4853D-01 1.9432D-01 Trust test= 1.52D+00 RLast= 6.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.01866 0.02053 0.02729 0.02729 Eigenvalues --- 0.02729 0.03823 0.11407 0.15887 0.15999 Eigenvalues --- 0.16000 0.16000 0.16307 0.21528 0.22000 Eigenvalues --- 0.27355 0.28203 0.28778 0.29095 0.34010 Eigenvalues --- 0.34529 0.39573 0.54677 0.78528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.92756069D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54510 -0.69574 -0.02575 0.38944 -0.21304 Iteration 1 RMS(Cart)= 0.00345306 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51956 0.00007 0.00026 0.00001 0.00027 2.51983 R2 2.04116 0.00000 0.00007 -0.00007 0.00000 2.04116 R3 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 R4 2.51956 0.00007 0.00026 0.00001 0.00027 2.51983 R5 2.04116 0.00000 0.00007 -0.00007 0.00000 2.04116 R6 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 R7 2.78007 -0.00023 -0.00005 -0.00066 -0.00071 2.77936 R8 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R9 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 A1 2.15251 -0.00011 -0.00085 -0.00026 -0.00112 2.15139 A2 2.15597 -0.00009 -0.00104 -0.00001 -0.00106 2.15491 A3 1.97468 0.00020 0.00190 0.00028 0.00218 1.97686 A4 2.15251 -0.00011 -0.00085 -0.00026 -0.00112 2.15139 A5 2.15597 -0.00009 -0.00104 -0.00001 -0.00106 2.15491 A6 1.97468 0.00020 0.00190 0.00028 0.00218 1.97686 A7 2.16651 0.00004 0.00038 -0.00012 0.00025 2.16676 A8 2.12044 -0.00003 -0.00056 0.00030 -0.00026 2.12018 A9 1.99616 -0.00001 0.00019 -0.00018 0.00000 1.99616 A10 2.16651 0.00004 0.00038 -0.00012 0.00025 2.16676 A11 2.12044 -0.00003 -0.00056 0.00030 -0.00026 2.12018 A12 1.99616 -0.00001 0.00019 -0.00018 0.00000 1.99616 D1 -3.12867 -0.00002 -0.00048 0.00034 -0.00014 -3.12881 D2 -0.00165 -0.00001 -0.00014 -0.00002 -0.00015 -0.00180 D3 0.00455 0.00001 -0.00009 0.00042 0.00034 0.00488 D4 3.13157 0.00001 0.00026 0.00006 0.00032 3.13189 D5 -3.12867 -0.00002 -0.00048 0.00034 -0.00014 -3.12881 D6 -0.00165 -0.00001 -0.00014 -0.00002 -0.00015 -0.00180 D7 0.00455 0.00001 -0.00009 0.00042 0.00034 0.00488 D8 3.13157 0.00001 0.00026 0.00006 0.00032 3.13189 D9 -0.77292 0.00000 -0.00498 -0.00138 -0.00635 -0.77927 D10 2.38231 -0.00001 -0.00530 -0.00104 -0.00634 2.37598 D11 2.38231 -0.00001 -0.00530 -0.00104 -0.00634 2.37598 D12 -0.74564 -0.00001 -0.00562 -0.00071 -0.00632 -0.75196 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008368 0.001800 NO RMS Displacement 0.003454 0.001200 NO Predicted change in Energy=-7.335631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537692 -0.480844 0.114206 2 6 0 -1.537692 -0.480844 -0.114204 3 6 0 -0.720553 0.540005 0.146959 4 6 0 0.720553 0.540005 -0.146957 5 1 0 2.596732 -0.461145 -0.097307 6 1 0 -2.596732 -0.461145 0.097309 7 1 0 -1.089688 1.466695 0.595593 8 1 0 1.089688 1.466695 -0.595592 9 1 0 -1.209315 -1.407249 -0.564558 10 1 0 1.209315 -1.407249 0.564560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083855 0.000000 3 C 2.478483 1.333437 0.000000 4 C 1.333437 2.478483 1.470773 0.000000 5 H 1.080134 4.134505 3.473665 2.127161 0.000000 6 H 4.134505 1.080134 2.127161 3.473665 5.197108 7 H 3.305718 2.120714 1.093749 2.164973 4.217389 8 H 2.120714 3.305717 2.164973 1.093749 2.497206 9 H 2.977415 1.081146 2.130011 2.773190 3.949611 10 H 1.081146 2.977415 2.773190 2.130011 1.805022 6 7 8 9 10 6 H 0.000000 7 H 2.497206 0.000000 8 H 4.217389 2.483667 0.000000 9 H 1.805022 3.101584 3.680480 0.000000 10 H 3.949611 3.680480 3.101584 2.669210 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 1.538529 -0.477728 0.102322 2 6 0 -1.538529 -0.477728 -0.102322 3 6 0 -0.719396 0.543121 0.152520 4 6 0 0.719396 0.543121 -0.152520 5 1 0 2.595902 -0.458030 -0.117366 6 1 0 -2.595902 -0.458030 0.117366 7 1 0 -1.085054 1.469811 0.603993 8 1 0 1.085054 1.469811 -0.603993 9 1 0 -1.213641 -1.404134 -0.555200 10 1 0 1.213641 -1.404134 0.555200 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170950 5.5936120 4.6171811 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 70.6098603274 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_diene_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000101 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) = 0.464522574928E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 0.000004527 -0.000000963 0.000002367 2 6 -0.000004530 -0.000000964 -0.000002363 3 6 -0.000028763 -0.000024094 -0.000021708 4 6 0.000028761 -0.000024103 0.000021695 5 1 -0.000011060 0.000013568 -0.000006159 6 1 0.000011062 0.000013567 0.000006162 7 1 -0.000004313 0.000004428 0.000008853 8 1 0.000004315 0.000004431 -0.000008847 9 1 0.000012598 0.000007064 0.000004917 10 1 -0.000012597 0.000007065 -0.000004917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028763 RMS 0.000013165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028488 RMS 0.000010506 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 1 2 3 4 5 6 7 8 9 DE= -9.14D-07 DEPred=-7.34D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.33D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01866 0.02068 0.02729 0.02729 Eigenvalues --- 0.02745 0.03915 0.08721 0.15862 0.15999 Eigenvalues --- 0.16000 0.16000 0.16365 0.21615 0.22000 Eigenvalues --- 0.27344 0.28203 0.28823 0.29095 0.34010 Eigenvalues --- 0.34921 0.39266 0.54677 0.77701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.58982615D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00456 0.03125 -0.09351 0.04948 0.00821 Iteration 1 RMS(Cart)= 0.00059666 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R2 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R3 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R4 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R5 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R6 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R7 2.77936 0.00001 -0.00005 0.00006 0.00002 2.77938 R8 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R9 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 A1 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A2 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A3 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 A4 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A5 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A6 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 A7 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A8 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A9 1.99616 0.00000 0.00002 0.00000 0.00002 1.99619 A10 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A11 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A12 1.99616 0.00000 0.00002 0.00000 0.00002 1.99619 D1 -3.12881 0.00000 -0.00020 0.00007 -0.00013 -3.12894 D2 -0.00180 0.00000 -0.00006 0.00013 0.00007 -0.00173 D3 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D4 3.13189 0.00001 0.00013 0.00000 0.00013 3.13202 D5 -3.12881 0.00000 -0.00020 0.00007 -0.00013 -3.12894 D6 -0.00180 0.00000 -0.00006 0.00013 0.00007 -0.00173 D7 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D8 3.13189 0.00001 0.00013 0.00000 0.00013 3.13202 D9 -0.77927 0.00001 0.00124 0.00000 0.00124 -0.77803 D10 2.37598 0.00000 0.00111 -0.00006 0.00105 2.37703 D11 2.37598 0.00000 0.00111 -0.00006 0.00105 2.37703 D12 -0.75196 0.00000 0.00097 -0.00011 0.00086 -0.75110 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001497 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.313986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0801 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0937 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0937 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.2658 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.4672 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.2657 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.2658 -DE/DX = 0.0 ! ! A5 A(3,2,9) 123.4672 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.2657 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1462 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.4773 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3718 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1462 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.4773 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3718 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.2677 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.1034 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) 0.2798 -DE/DX = 0.0 ! ! D4 D(10,1,4,8) 179.4441 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -179.2677 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) -0.1034 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 0.2798 -DE/DX = 0.0 ! ! D8 D(9,2,3,7) 179.4441 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -44.6489 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 136.1335 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 136.1335 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -43.0841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537692 -0.480844 0.114206 2 6 0 -1.537692 -0.480844 -0.114204 3 6 0 -0.720553 0.540005 0.146959 4 6 0 0.720553 0.540005 -0.146957 5 1 0 2.596732 -0.461145 -0.097307 6 1 0 -2.596732 -0.461145 0.097309 7 1 0 -1.089688 1.466695 0.595593 8 1 0 1.089688 1.466695 -0.595592 9 1 0 -1.209315 -1.407249 -0.564558 10 1 0 1.209315 -1.407249 0.564560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083855 0.000000 3 C 2.478483 1.333437 0.000000 4 C 1.333437 2.478483 1.470773 0.000000 5 H 1.080134 4.134505 3.473665 2.127161 0.000000 6 H 4.134505 1.080134 2.127161 3.473665 5.197108 7 H 3.305718 2.120714 1.093749 2.164973 4.217389 8 H 2.120714 3.305717 2.164973 1.093749 2.497206 9 H 2.977415 1.081146 2.130011 2.773190 3.949611 10 H 1.081146 2.977415 2.773190 2.130011 1.805022 6 7 8 9 10 6 H 0.000000 7 H 2.497206 0.000000 8 H 4.217389 2.483667 0.000000 9 H 1.805022 3.101584 3.680480 0.000000 10 H 3.949611 3.680480 3.101584 2.669210 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 1.538529 -0.477728 0.102322 2 6 0 -1.538529 -0.477728 -0.102322 3 6 0 -0.719396 0.543121 0.152520 4 6 0 0.719396 0.543121 -0.152520 5 1 0 2.595902 -0.458030 -0.117366 6 1 0 -2.595902 -0.458030 0.117366 7 1 0 -1.085054 1.469811 0.603993 8 1 0 1.085054 1.469811 -0.603993 9 1 0 -1.213641 -1.404134 -0.555200 10 1 0 1.213641 -1.404134 0.555200 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170950 5.5936120 4.6171811 ********************************************************************** 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 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.36778 0.47759 0.37316 0.22772 0.04128 2 1PX -0.11687 -0.02859 0.10607 0.12954 0.34811 3 1PY 0.10336 0.09703 -0.13102 -0.29614 0.14087 4 1PZ -0.02206 -0.02768 0.01886 0.11779 -0.09476 5 2 C 1S 0.36778 -0.47759 0.37316 -0.22772 0.04128 6 1PX 0.11687 -0.02859 -0.10607 0.12954 -0.34811 7 1PY 0.10336 -0.09703 -0.13102 0.29614 0.14087 8 1PZ 0.02206 -0.02768 -0.01886 0.11779 0.09476 9 3 C 1S 0.50842 -0.32404 -0.28399 0.30966 -0.00226 10 1PX 0.05420 0.22632 -0.23246 -0.14591 -0.29110 11 1PY -0.08920 0.10310 -0.23127 0.13391 0.30512 12 1PZ -0.03977 0.01372 -0.01213 0.12971 0.11808 13 4 C 1S 0.50842 0.32404 -0.28399 -0.30966 -0.00226 14 1PX -0.05420 0.22632 0.23246 -0.14591 0.29110 15 1PY -0.08920 -0.10310 -0.23127 -0.13391 0.30512 16 1PZ 0.03977 0.01372 0.01213 0.12971 -0.11808 17 5 H 1S 0.12214 0.21093 0.22890 0.17462 0.25326 18 6 H 1S 0.12214 -0.21093 0.22890 -0.17462 0.25326 19 7 H 1S 0.18138 -0.13798 -0.19870 0.27757 0.26572 20 8 H 1S 0.18138 0.13798 -0.19870 -0.27757 0.26572 21 9 H 1S 0.14533 -0.17418 0.22756 -0.26517 -0.14752 22 10 H 1S 0.14533 0.17418 0.22756 0.26517 -0.14752 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 1 1 C 1S -0.01892 -0.01249 0.01538 -0.00806 -0.04587 2 1PX -0.15650 0.44833 0.19229 0.31082 0.14303 3 1PY 0.40256 -0.07166 0.38435 0.11575 0.06743 4 1PZ -0.16591 -0.15125 -0.08650 -0.12756 0.42736 5 2 C 1S -0.01892 0.01249 -0.01538 -0.00806 0.04587 6 1PX 0.15650 0.44833 0.19229 -0.31082 0.14303 7 1PY 0.40256 0.07166 -0.38435 0.11575 -0.06743 8 1PZ 0.16591 -0.15125 -0.08650 0.12756 0.42736 9 3 C 1S 0.00864 0.05356 0.08179 0.05077 -0.02542 10 1PX -0.31063 -0.04418 0.06042 0.40062 0.08561 11 1PY -0.30623 -0.24128 0.20652 -0.14846 -0.32697 12 1PZ -0.00013 -0.24804 0.25000 -0.11131 0.38952 13 4 C 1S 0.00864 -0.05356 -0.08178 0.05077 0.02542 14 1PX 0.31063 -0.04418 0.06042 -0.40062 0.08561 15 1PY -0.30623 0.24128 -0.20652 -0.14846 0.32697 16 1PZ 0.00013 -0.24804 0.25000 0.11131 0.38952 17 5 H 1S -0.09523 0.32543 0.17150 0.27260 0.01838 18 6 H 1S -0.09523 -0.32543 -0.17150 0.27260 -0.01838 19 7 H 1S -0.11282 -0.17846 0.25730 -0.23389 -0.14542 20 8 H 1S -0.11282 0.17846 -0.25730 -0.23389 0.14542 21 9 H 1S -0.27098 0.09232 0.31060 -0.21711 -0.04648 22 10 H 1S -0.27098 -0.09232 -0.31060 -0.21711 0.04648 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.02272 0.02401 -0.03307 0.00370 -0.08190 2 1PX 0.07062 0.07678 0.10649 0.13603 0.01753 3 1PY 0.23513 0.23152 0.13235 0.00095 -0.29738 4 1PZ 0.49351 0.48034 0.40988 -0.03072 0.09061 5 2 C 1S 0.02272 -0.02401 -0.03307 -0.00370 -0.08190 6 1PX -0.07062 0.07678 -0.10649 0.13603 -0.01753 7 1PY 0.23513 -0.23152 0.13235 -0.00095 -0.29738 8 1PZ -0.49351 0.48034 -0.40988 -0.03072 -0.09061 9 3 C 1S -0.00550 0.00900 0.00691 0.27189 -0.03607 10 1PX -0.07235 -0.08621 0.09156 0.57607 -0.04532 11 1PY 0.11082 0.16896 -0.21644 -0.02105 -0.35043 12 1PZ -0.41743 -0.41336 0.49299 -0.12157 -0.20145 13 4 C 1S -0.00550 -0.00900 0.00691 -0.27189 -0.03607 14 1PX 0.07235 -0.08621 -0.09156 0.57607 0.04532 15 1PY 0.11082 -0.16896 -0.21644 0.02105 -0.35043 16 1PZ 0.41743 -0.41336 -0.49299 -0.12157 0.20145 17 5 H 1S -0.01039 -0.00734 0.01035 -0.21664 0.08792 18 6 H 1S -0.01039 0.00734 0.01035 0.21664 0.08792 19 7 H 1S -0.06065 0.04704 0.06014 0.05919 0.39828 20 8 H 1S -0.06065 -0.04704 0.06014 -0.05919 0.39828 21 9 H 1S -0.00860 -0.00158 -0.00258 -0.09536 -0.25147 22 10 H 1S -0.00860 0.00158 -0.00258 0.09536 -0.25147 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 -0.07939 0.19059 -0.09236 -0.17734 0.40690 2 1PX 0.07970 -0.22672 0.44254 -0.37065 0.11939 3 1PY 0.18263 0.36073 -0.12672 -0.07852 0.09248 4 1PZ -0.10801 -0.11607 -0.04477 0.10402 -0.05686 5 2 C 1S 0.07939 -0.19059 -0.09236 0.17734 0.40690 6 1PX 0.07970 -0.22672 -0.44254 -0.37065 -0.11939 7 1PY -0.18263 -0.36073 -0.12672 0.07852 0.09248 8 1PZ -0.10801 -0.11607 0.04477 0.10402 0.05686 9 3 C 1S -0.24503 0.39095 0.26630 0.04289 -0.23229 10 1PX -0.04822 -0.15185 -0.17599 0.22235 0.20527 11 1PY -0.29878 -0.22507 -0.14667 -0.12042 0.03882 12 1PZ -0.07875 -0.03274 -0.04470 -0.08839 -0.00887 13 4 C 1S 0.24503 -0.39095 0.26630 -0.04289 -0.23229 14 1PX -0.04822 -0.15185 0.17599 0.22235 -0.20527 15 1PY 0.29878 0.22507 -0.14667 0.12042 0.03882 16 1PZ -0.07875 -0.03274 0.04470 -0.08839 0.00887 17 5 H 1S -0.04515 0.02354 -0.34983 0.45966 -0.39267 18 6 H 1S 0.04515 -0.02354 -0.34983 -0.45966 -0.39267 19 7 H 1S 0.43693 -0.15071 -0.10854 0.14949 0.18411 20 8 H 1S -0.43693 0.15071 -0.10854 -0.14949 0.18411 21 9 H 1S -0.30256 -0.13334 0.13417 0.08340 -0.15041 22 10 H 1S 0.30256 0.13334 0.13417 -0.08340 -0.15041 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20235 0.37800 2 1PX 0.07794 -0.06662 3 1PY 0.30167 -0.14909 4 1PZ -0.14621 0.06882 5 2 C 1S -0.20235 -0.37800 6 1PX -0.07794 -0.06662 7 1PY 0.30167 0.14909 8 1PZ 0.14621 0.06882 9 3 C 1S -0.17873 -0.01346 10 1PX 0.11190 -0.02098 11 1PY -0.15715 -0.28328 12 1PZ -0.10948 -0.08063 13 4 C 1S -0.17873 0.01346 14 1PX -0.11190 -0.02098 15 1PY -0.15715 0.28328 16 1PZ 0.10948 -0.08063 17 5 H 1S 0.02544 -0.16880 18 6 H 1S 0.02544 0.16880 19 7 H 1S 0.27924 0.20743 20 8 H 1S 0.27924 -0.20743 21 9 H 1S 0.42524 0.40843 22 10 H 1S 0.42524 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09642 3 1PY -0.05131 0.04586 1.06591 4 1PZ 0.00991 -0.02901 -0.02954 1.04962 5 2 C 1S -0.01058 0.01277 0.01823 0.03167 1.11920 6 1PX -0.01277 0.00770 -0.00471 -0.00006 -0.03933 7 1PY 0.01823 0.00471 0.04783 0.09509 -0.05131 8 1PZ -0.03167 -0.00006 -0.09509 -0.13907 -0.00991 9 3 C 1S -0.00453 0.01839 0.00049 -0.01515 0.32543 10 1PX -0.01081 0.02877 -0.00661 0.00265 -0.30047 11 1PY 0.00784 0.00177 -0.01074 -0.03010 -0.39585 12 1PZ 0.00459 -0.02119 0.01215 -0.01014 -0.09606 13 4 C 1S 0.32543 -0.32355 0.38953 -0.09277 -0.00453 14 1PX 0.30047 -0.11403 0.39594 0.05572 0.01081 15 1PY -0.39585 0.40509 -0.19061 0.40262 0.00784 16 1PZ 0.09606 0.05718 0.40005 0.79917 -0.00459 17 5 H 1S 0.55678 0.79033 0.04335 -0.17590 0.00386 18 6 H 1S 0.00386 -0.00206 -0.00701 -0.01001 0.55678 19 7 H 1S 0.03268 -0.04105 0.00350 -0.07040 -0.00798 20 8 H 1S -0.00798 0.00466 -0.02165 0.01320 0.03268 21 9 H 1S 0.00229 -0.00957 -0.00111 -0.00727 0.55355 22 10 H 1S 0.55355 -0.26995 -0.68613 0.34116 0.00229 6 7 8 9 10 6 1PX 1.09642 7 1PY -0.04586 1.06591 8 1PZ -0.02901 0.02954 1.04962 9 3 C 1S 0.32355 0.38953 0.09277 1.10585 10 1PX -0.11403 -0.39594 0.05572 -0.01168 0.97875 11 1PY -0.40509 -0.19061 -0.40262 0.05836 -0.02664 12 1PZ 0.05718 -0.40005 0.79917 0.02517 -0.00895 13 4 C 1S -0.01839 0.00049 0.01515 0.26147 0.46081 14 1PX 0.02877 0.00661 0.00265 -0.46081 -0.63698 15 1PY -0.00177 -0.01074 0.03010 -0.02298 -0.02241 16 1PZ -0.02119 -0.01215 -0.01014 0.10676 0.18331 17 5 H 1S 0.00206 -0.00701 0.01001 0.05261 0.07809 18 6 H 1S -0.79033 0.04335 0.17590 -0.01424 -0.00118 19 7 H 1S -0.00466 -0.02165 -0.01320 0.56275 -0.27269 20 8 H 1S 0.04105 0.00350 0.07040 -0.02063 -0.02970 21 9 H 1S 0.26995 -0.68613 -0.34116 0.00428 0.01144 22 10 H 1S 0.00957 -0.00111 0.00727 -0.01915 -0.02848 11 12 13 14 15 11 1PY 1.03794 12 1PZ 0.03118 0.99016 13 4 C 1S -0.02298 -0.10676 1.10585 14 1PX 0.02241 0.18331 0.01168 0.97875 15 1PY 0.09260 0.01958 0.05836 0.02664 1.03794 16 1PZ -0.01958 0.18090 -0.02516 -0.00895 -0.03118 17 5 H 1S -0.00600 -0.01773 -0.01424 0.00118 0.00992 18 6 H 1S 0.00992 0.00283 0.05261 -0.07809 -0.00600 19 7 H 1S 0.68018 0.32799 -0.02063 0.02970 0.01343 20 8 H 1S 0.01343 -0.01623 0.56275 0.27269 0.68018 21 9 H 1S 0.01451 0.00338 -0.01915 0.02848 0.00013 22 10 H 1S 0.00013 0.00394 0.00428 -0.01144 0.01451 16 17 18 19 20 16 1PZ 0.99016 17 5 H 1S -0.00283 0.85116 18 6 H 1S 0.01773 0.00861 0.85116 19 7 H 1S 0.01623 -0.01134 -0.02233 0.85877 20 8 H 1S -0.32799 -0.02233 -0.01134 -0.00237 0.85877 21 9 H 1S -0.00394 -0.00279 -0.00045 0.08890 0.00638 22 10 H 1S -0.00338 -0.00045 -0.00279 0.00638 0.08890 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01499 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04962 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 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 1.09642 7 1PY 0.00000 1.06591 8 1PZ 0.00000 0.00000 1.04962 9 3 C 1S 0.00000 0.00000 0.00000 1.10585 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97875 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 1.03794 12 1PZ 0.00000 0.99016 13 4 C 1S 0.00000 0.00000 1.10585 14 1PX 0.00000 0.00000 0.00000 0.97875 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03794 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 0.99016 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09642 3 1PY 1.06591 4 1PZ 1.04962 5 2 C 1S 1.11920 6 1PX 1.09642 7 1PY 1.06591 8 1PZ 1.04962 9 3 C 1S 1.10585 10 1PX 0.97875 11 1PY 1.03794 12 1PZ 0.99016 13 4 C 1S 1.10585 14 1PX 0.97875 15 1PY 1.03794 16 1PZ 0.99016 17 5 H 1S 0.85116 18 6 H 1S 0.85116 19 7 H 1S 0.85877 20 8 H 1S 0.85877 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112701 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112701 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 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 0.858766 0.000000 0.000000 0.000000 8 H 0.000000 0.858766 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331150 2 C -0.331150 3 C -0.112701 4 C -0.112701 5 H 0.148838 6 H 0.148838 7 H 0.141234 8 H 0.141234 9 H 0.153778 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028533 2 C -0.028533 3 C 0.028533 4 C 0.028533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060986032736D+01 E-N=-1.143402668832D+02 KE=-1.311226975625D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544813 -0.475375 7 O -0.536742 -0.498312 8 O -0.471865 -0.460892 9 O -0.434972 -0.423343 10 O -0.413282 -0.383710 11 O -0.359015 -0.340441 12 V 0.019458 -0.241439 13 V 0.063569 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190155 16 V 0.210836 -0.215641 17 V 0.214463 -0.145271 18 V 0.217532 -0.160789 19 V 0.232865 -0.178386 20 V 0.233337 -0.205465 21 V 0.235907 -0.192384 22 V 0.242620 -0.195027 Total kinetic energy from orbitals=-1.311226975625D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C4H6|TYY15|20-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,1.5376923679,-0.4808437297,0.11420598 1|C,-1.5376923232,-0.480843855,-0.1142042479|C,-0.720553179,0.54000535 19,0.1469586826|C,0.7205531399,0.5400053632,-0.1469571343|H,2.59673166 57,-0.4611451448,-0.0973072141|H,-2.596731665,-0.4611452475,0.09730873 28|H,-1.0896877577,1.4666953792,0.5955932852|H,1.0896876029,1.46669523 74,-0.5955921501|H,-1.2093152271,-1.4072493022,-0.5645582477|H,1.20931 53757,-1.4072490525,0.5645603126||Version=EM64W-G09RevD.01|State=1-A|H F=0.0464523|RMSD=5.593e-009|RMSF=1.316e-005|Dipole=0.,0.0561701,0.|PG= C01 [X(C4H6)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 10:51:55 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_diene_opt_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5376923679,-0.4808437297,0.114205981 C,0,-1.5376923232,-0.480843855,-0.1142042479 C,0,-0.720553179,0.5400053519,0.1469586826 C,0,0.7205531399,0.5400053632,-0.1469571343 H,0,2.5967316657,-0.4611451448,-0.0973072141 H,0,-2.596731665,-0.4611452475,0.0973087328 H,0,-1.0896877577,1.4666953792,0.5955932852 H,0,1.0896876029,1.4666952374,-0.5955921501 H,0,-1.2093152271,-1.4072493022,-0.5645582477 H,0,1.2093153757,-1.4072490525,0.5645603126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.2658 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 123.4672 calculate D2E/DX2 analytically ! ! A3 A(5,1,10) 113.2657 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.2658 calculate D2E/DX2 analytically ! ! A5 A(3,2,9) 123.4672 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 113.2657 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1462 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.4773 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 114.3718 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.1462 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 121.4773 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.3718 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.2677 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.1034 calculate D2E/DX2 analytically ! ! D3 D(10,1,4,3) 0.2798 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,8) 179.4441 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) -179.2677 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,7) -0.1034 calculate D2E/DX2 analytically ! ! D7 D(9,2,3,4) 0.2798 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,7) 179.4441 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -44.6489 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 136.1335 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) 136.1335 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) -43.0841 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 1.537692 -0.480844 0.114206 2 6 0 -1.537692 -0.480844 -0.114204 3 6 0 -0.720553 0.540005 0.146959 4 6 0 0.720553 0.540005 -0.146957 5 1 0 2.596732 -0.461145 -0.097307 6 1 0 -2.596732 -0.461145 0.097309 7 1 0 -1.089688 1.466695 0.595593 8 1 0 1.089688 1.466695 -0.595592 9 1 0 -1.209315 -1.407249 -0.564558 10 1 0 1.209315 -1.407249 0.564560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083855 0.000000 3 C 2.478483 1.333437 0.000000 4 C 1.333437 2.478483 1.470773 0.000000 5 H 1.080134 4.134505 3.473665 2.127161 0.000000 6 H 4.134505 1.080134 2.127161 3.473665 5.197108 7 H 3.305718 2.120714 1.093749 2.164973 4.217389 8 H 2.120714 3.305717 2.164973 1.093749 2.497206 9 H 2.977415 1.081146 2.130011 2.773190 3.949611 10 H 1.081146 2.977415 2.773190 2.130011 1.805022 6 7 8 9 10 6 H 0.000000 7 H 2.497206 0.000000 8 H 4.217389 2.483667 0.000000 9 H 1.805022 3.101584 3.680480 0.000000 10 H 3.949611 3.680480 3.101584 2.669210 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 1.538529 -0.477728 0.102322 2 6 0 -1.538529 -0.477728 -0.102322 3 6 0 -0.719396 0.543121 0.152520 4 6 0 0.719396 0.543121 -0.152520 5 1 0 2.595902 -0.458030 -0.117366 6 1 0 -2.595902 -0.458030 0.117366 7 1 0 -1.085054 1.469811 0.603993 8 1 0 1.085054 1.469811 -0.603993 9 1 0 -1.213641 -1.404134 -0.555200 10 1 0 1.213641 -1.404134 0.555200 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170950 5.5936120 4.6171811 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907397978319 -0.902775968215 0.193361424121 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 -2.907397938767 -0.902776020736 -0.193361438795 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 -1.359462102968 1.026349309314 0.288221197516 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 1.359462073212 1.026349334295 -0.288221102291 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 4.905544648751 -0.865551035913 -0.221789396715 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 -4.905544693712 -0.865551049075 0.221788986309 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 -2.050454962357 2.777539586099 1.141381573764 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 2.050454791280 2.777539491387 -1.141381841988 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 -2.293448362248 -2.653428517056 -1.049175896039 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 2.293448519506 -2.653428403392 1.049176091365 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 70.6098603274 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_diene_opt_2.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) = 0.464522574929E-01 A.U. after 2 cycles NFock= 1 Conv=0.80D-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=9.75D-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=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-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 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.36778 0.47759 0.37316 0.22772 0.04128 2 1PX -0.11687 -0.02859 0.10607 0.12954 0.34811 3 1PY 0.10336 0.09703 -0.13102 -0.29614 0.14087 4 1PZ -0.02206 -0.02768 0.01886 0.11779 -0.09476 5 2 C 1S 0.36778 -0.47759 0.37316 -0.22772 0.04128 6 1PX 0.11687 -0.02859 -0.10607 0.12954 -0.34811 7 1PY 0.10336 -0.09703 -0.13102 0.29614 0.14087 8 1PZ 0.02206 -0.02768 -0.01886 0.11779 0.09476 9 3 C 1S 0.50842 -0.32404 -0.28399 0.30966 -0.00226 10 1PX 0.05420 0.22632 -0.23246 -0.14591 -0.29110 11 1PY -0.08920 0.10310 -0.23127 0.13391 0.30512 12 1PZ -0.03977 0.01372 -0.01213 0.12971 0.11808 13 4 C 1S 0.50842 0.32404 -0.28399 -0.30966 -0.00226 14 1PX -0.05420 0.22632 0.23246 -0.14591 0.29110 15 1PY -0.08920 -0.10310 -0.23127 -0.13391 0.30512 16 1PZ 0.03977 0.01372 0.01213 0.12971 -0.11808 17 5 H 1S 0.12214 0.21093 0.22890 0.17462 0.25326 18 6 H 1S 0.12214 -0.21093 0.22890 -0.17462 0.25326 19 7 H 1S 0.18138 -0.13798 -0.19870 0.27757 0.26572 20 8 H 1S 0.18138 0.13798 -0.19870 -0.27757 0.26572 21 9 H 1S 0.14533 -0.17418 0.22756 -0.26517 -0.14752 22 10 H 1S 0.14533 0.17418 0.22756 0.26517 -0.14752 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 1 1 C 1S -0.01892 -0.01249 0.01538 -0.00806 -0.04587 2 1PX -0.15650 0.44833 0.19229 0.31082 0.14303 3 1PY 0.40256 -0.07166 0.38435 0.11575 0.06743 4 1PZ -0.16591 -0.15125 -0.08650 -0.12756 0.42736 5 2 C 1S -0.01892 0.01249 -0.01538 -0.00806 0.04587 6 1PX 0.15650 0.44833 0.19229 -0.31082 0.14303 7 1PY 0.40256 0.07166 -0.38435 0.11575 -0.06743 8 1PZ 0.16591 -0.15125 -0.08650 0.12756 0.42736 9 3 C 1S 0.00864 0.05356 0.08179 0.05077 -0.02542 10 1PX -0.31063 -0.04418 0.06042 0.40062 0.08561 11 1PY -0.30623 -0.24128 0.20652 -0.14846 -0.32697 12 1PZ -0.00013 -0.24804 0.25000 -0.11131 0.38952 13 4 C 1S 0.00864 -0.05356 -0.08178 0.05077 0.02542 14 1PX 0.31063 -0.04418 0.06042 -0.40062 0.08561 15 1PY -0.30623 0.24128 -0.20652 -0.14846 0.32697 16 1PZ 0.00013 -0.24804 0.25000 0.11131 0.38952 17 5 H 1S -0.09523 0.32543 0.17150 0.27260 0.01838 18 6 H 1S -0.09523 -0.32543 -0.17150 0.27260 -0.01838 19 7 H 1S -0.11282 -0.17846 0.25730 -0.23389 -0.14542 20 8 H 1S -0.11282 0.17846 -0.25730 -0.23389 0.14542 21 9 H 1S -0.27098 0.09232 0.31060 -0.21711 -0.04648 22 10 H 1S -0.27098 -0.09232 -0.31060 -0.21711 0.04648 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.02272 0.02401 -0.03307 0.00370 -0.08190 2 1PX 0.07062 0.07678 0.10649 0.13603 0.01753 3 1PY 0.23513 0.23152 0.13235 0.00095 -0.29738 4 1PZ 0.49351 0.48034 0.40988 -0.03072 0.09061 5 2 C 1S 0.02272 -0.02401 -0.03307 -0.00370 -0.08190 6 1PX -0.07062 0.07678 -0.10649 0.13603 -0.01753 7 1PY 0.23513 -0.23152 0.13235 -0.00095 -0.29738 8 1PZ -0.49351 0.48034 -0.40988 -0.03072 -0.09061 9 3 C 1S -0.00550 0.00900 0.00691 0.27189 -0.03607 10 1PX -0.07235 -0.08621 0.09156 0.57607 -0.04532 11 1PY 0.11082 0.16896 -0.21644 -0.02105 -0.35043 12 1PZ -0.41743 -0.41336 0.49299 -0.12157 -0.20145 13 4 C 1S -0.00550 -0.00900 0.00691 -0.27189 -0.03607 14 1PX 0.07235 -0.08621 -0.09156 0.57607 0.04532 15 1PY 0.11082 -0.16896 -0.21644 0.02105 -0.35043 16 1PZ 0.41743 -0.41336 -0.49299 -0.12157 0.20145 17 5 H 1S -0.01039 -0.00734 0.01035 -0.21664 0.08792 18 6 H 1S -0.01039 0.00734 0.01035 0.21664 0.08792 19 7 H 1S -0.06065 0.04704 0.06014 0.05919 0.39828 20 8 H 1S -0.06065 -0.04704 0.06014 -0.05919 0.39828 21 9 H 1S -0.00860 -0.00158 -0.00258 -0.09536 -0.25147 22 10 H 1S -0.00860 0.00158 -0.00258 0.09536 -0.25147 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 -0.07939 0.19059 -0.09236 -0.17734 0.40690 2 1PX 0.07970 -0.22672 0.44254 -0.37065 0.11939 3 1PY 0.18263 0.36073 -0.12672 -0.07852 0.09248 4 1PZ -0.10801 -0.11607 -0.04477 0.10402 -0.05686 5 2 C 1S 0.07939 -0.19059 -0.09236 0.17734 0.40690 6 1PX 0.07970 -0.22672 -0.44254 -0.37065 -0.11939 7 1PY -0.18263 -0.36073 -0.12672 0.07852 0.09248 8 1PZ -0.10801 -0.11607 0.04477 0.10402 0.05686 9 3 C 1S -0.24503 0.39095 0.26630 0.04289 -0.23229 10 1PX -0.04822 -0.15185 -0.17599 0.22235 0.20527 11 1PY -0.29878 -0.22507 -0.14667 -0.12042 0.03882 12 1PZ -0.07875 -0.03274 -0.04470 -0.08839 -0.00887 13 4 C 1S 0.24503 -0.39095 0.26630 -0.04289 -0.23229 14 1PX -0.04822 -0.15185 0.17599 0.22235 -0.20527 15 1PY 0.29878 0.22507 -0.14667 0.12042 0.03882 16 1PZ -0.07875 -0.03274 0.04470 -0.08839 0.00887 17 5 H 1S -0.04515 0.02354 -0.34983 0.45966 -0.39267 18 6 H 1S 0.04515 -0.02354 -0.34983 -0.45966 -0.39267 19 7 H 1S 0.43693 -0.15071 -0.10854 0.14949 0.18411 20 8 H 1S -0.43693 0.15071 -0.10854 -0.14949 0.18411 21 9 H 1S -0.30256 -0.13334 0.13417 0.08340 -0.15041 22 10 H 1S 0.30256 0.13334 0.13417 -0.08340 -0.15041 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20235 0.37800 2 1PX 0.07794 -0.06662 3 1PY 0.30167 -0.14909 4 1PZ -0.14621 0.06882 5 2 C 1S -0.20235 -0.37800 6 1PX -0.07794 -0.06662 7 1PY 0.30167 0.14909 8 1PZ 0.14621 0.06882 9 3 C 1S -0.17873 -0.01346 10 1PX 0.11190 -0.02098 11 1PY -0.15715 -0.28328 12 1PZ -0.10948 -0.08063 13 4 C 1S -0.17873 0.01346 14 1PX -0.11190 -0.02098 15 1PY -0.15715 0.28328 16 1PZ 0.10948 -0.08063 17 5 H 1S 0.02544 -0.16880 18 6 H 1S 0.02544 0.16880 19 7 H 1S 0.27924 0.20743 20 8 H 1S 0.27924 -0.20743 21 9 H 1S 0.42524 0.40843 22 10 H 1S 0.42524 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09642 3 1PY -0.05131 0.04586 1.06591 4 1PZ 0.00991 -0.02901 -0.02954 1.04962 5 2 C 1S -0.01058 0.01277 0.01823 0.03167 1.11920 6 1PX -0.01277 0.00770 -0.00471 -0.00006 -0.03933 7 1PY 0.01823 0.00471 0.04783 0.09509 -0.05131 8 1PZ -0.03167 -0.00006 -0.09509 -0.13907 -0.00991 9 3 C 1S -0.00453 0.01839 0.00049 -0.01515 0.32543 10 1PX -0.01081 0.02877 -0.00661 0.00265 -0.30047 11 1PY 0.00784 0.00177 -0.01074 -0.03010 -0.39585 12 1PZ 0.00459 -0.02119 0.01215 -0.01014 -0.09606 13 4 C 1S 0.32543 -0.32355 0.38953 -0.09277 -0.00453 14 1PX 0.30047 -0.11403 0.39594 0.05572 0.01081 15 1PY -0.39585 0.40509 -0.19061 0.40262 0.00784 16 1PZ 0.09606 0.05718 0.40005 0.79917 -0.00459 17 5 H 1S 0.55678 0.79033 0.04335 -0.17590 0.00386 18 6 H 1S 0.00386 -0.00206 -0.00701 -0.01001 0.55678 19 7 H 1S 0.03268 -0.04105 0.00350 -0.07040 -0.00798 20 8 H 1S -0.00798 0.00466 -0.02165 0.01320 0.03268 21 9 H 1S 0.00229 -0.00957 -0.00111 -0.00727 0.55355 22 10 H 1S 0.55355 -0.26995 -0.68613 0.34116 0.00229 6 7 8 9 10 6 1PX 1.09642 7 1PY -0.04586 1.06591 8 1PZ -0.02901 0.02954 1.04962 9 3 C 1S 0.32355 0.38953 0.09277 1.10585 10 1PX -0.11403 -0.39594 0.05572 -0.01168 0.97875 11 1PY -0.40509 -0.19061 -0.40262 0.05836 -0.02664 12 1PZ 0.05718 -0.40005 0.79917 0.02517 -0.00895 13 4 C 1S -0.01839 0.00049 0.01515 0.26147 0.46081 14 1PX 0.02877 0.00661 0.00265 -0.46081 -0.63698 15 1PY -0.00177 -0.01074 0.03010 -0.02298 -0.02241 16 1PZ -0.02119 -0.01215 -0.01014 0.10676 0.18331 17 5 H 1S 0.00206 -0.00701 0.01001 0.05261 0.07809 18 6 H 1S -0.79033 0.04335 0.17590 -0.01424 -0.00118 19 7 H 1S -0.00466 -0.02165 -0.01320 0.56275 -0.27269 20 8 H 1S 0.04105 0.00350 0.07040 -0.02063 -0.02970 21 9 H 1S 0.26995 -0.68613 -0.34116 0.00428 0.01144 22 10 H 1S 0.00957 -0.00111 0.00727 -0.01915 -0.02848 11 12 13 14 15 11 1PY 1.03794 12 1PZ 0.03118 0.99016 13 4 C 1S -0.02298 -0.10676 1.10585 14 1PX 0.02241 0.18331 0.01168 0.97875 15 1PY 0.09260 0.01958 0.05836 0.02664 1.03794 16 1PZ -0.01958 0.18090 -0.02516 -0.00895 -0.03118 17 5 H 1S -0.00600 -0.01773 -0.01424 0.00118 0.00992 18 6 H 1S 0.00992 0.00283 0.05261 -0.07809 -0.00600 19 7 H 1S 0.68018 0.32799 -0.02063 0.02970 0.01343 20 8 H 1S 0.01343 -0.01623 0.56275 0.27269 0.68018 21 9 H 1S 0.01451 0.00338 -0.01915 0.02848 0.00013 22 10 H 1S 0.00013 0.00394 0.00428 -0.01144 0.01451 16 17 18 19 20 16 1PZ 0.99016 17 5 H 1S -0.00283 0.85116 18 6 H 1S 0.01773 0.00861 0.85116 19 7 H 1S 0.01623 -0.01134 -0.02233 0.85877 20 8 H 1S -0.32799 -0.02233 -0.01134 -0.00237 0.85877 21 9 H 1S -0.00394 -0.00279 -0.00045 0.08890 0.00638 22 10 H 1S -0.00338 -0.00045 -0.00279 0.00638 0.08890 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01499 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04962 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 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 1.09642 7 1PY 0.00000 1.06591 8 1PZ 0.00000 0.00000 1.04962 9 3 C 1S 0.00000 0.00000 0.00000 1.10585 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97875 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 1.03794 12 1PZ 0.00000 0.99016 13 4 C 1S 0.00000 0.00000 1.10585 14 1PX 0.00000 0.00000 0.00000 0.97875 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03794 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 0.99016 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.84622 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09642 3 1PY 1.06591 4 1PZ 1.04962 5 2 C 1S 1.11920 6 1PX 1.09642 7 1PY 1.06591 8 1PZ 1.04962 9 3 C 1S 1.10585 10 1PX 0.97875 11 1PY 1.03794 12 1PZ 0.99016 13 4 C 1S 1.10585 14 1PX 0.97875 15 1PY 1.03794 16 1PZ 0.99016 17 5 H 1S 0.85116 18 6 H 1S 0.85116 19 7 H 1S 0.85877 20 8 H 1S 0.85877 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331150 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112701 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112701 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 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 0.858766 0.000000 0.000000 0.000000 8 H 0.000000 0.858766 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331150 2 C -0.331150 3 C -0.112701 4 C -0.112701 5 H 0.148838 6 H 0.148838 7 H 0.141234 8 H 0.141234 9 H 0.153778 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028533 2 C -0.028533 3 C 0.028533 4 C 0.028533 APT charges: 1 1 C -0.427478 2 C -0.427478 3 C -0.085357 4 C -0.085357 5 H 0.195528 6 H 0.195528 7 H 0.149128 8 H 0.149128 9 H 0.168171 10 H 0.168171 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063779 2 C -0.063779 3 C 0.063771 4 C 0.063771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060986032736D+01 E-N=-1.143402668855D+02 KE=-1.311226975530D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544813 -0.475375 7 O -0.536742 -0.498312 8 O -0.471865 -0.460892 9 O -0.434972 -0.423343 10 O -0.413282 -0.383710 11 O -0.359015 -0.340441 12 V 0.019458 -0.241439 13 V 0.063569 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190155 16 V 0.210836 -0.215641 17 V 0.214463 -0.145271 18 V 0.217532 -0.160789 19 V 0.232865 -0.178386 20 V 0.233337 -0.205465 21 V 0.235907 -0.192384 22 V 0.242620 -0.195027 Total kinetic energy from orbitals=-1.311226975530D+01 Exact polarizability: 50.204 0.000 36.596 3.210 0.000 11.237 Approx polarizability: 30.368 0.000 29.161 1.598 0.000 7.195 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 --- -0.6589 -0.2764 -0.0668 1.7079 2.1696 6.1096 Low frequencies --- 77.8318 282.0030 431.2527 Diagonal vibrational polarizability: 1.8281542 2.9995515 5.6181237 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 -- 77.8314 282.0030 431.2527 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7321 7.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.08 0.20 0.05 -0.02 -0.04 0.02 0.04 2 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 3 6 0.02 -0.06 0.11 -0.02 -0.08 -0.08 0.05 -0.07 -0.07 4 6 -0.02 -0.06 -0.11 0.02 -0.08 0.08 0.05 0.07 -0.07 5 1 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 6 1 -0.04 0.05 0.07 -0.22 0.35 -0.07 0.04 -0.02 0.49 7 1 0.15 -0.17 0.44 0.03 0.04 -0.25 0.12 -0.16 0.20 8 1 -0.15 -0.17 -0.44 -0.03 0.04 0.25 0.12 0.16 0.20 9 1 -0.17 0.18 -0.39 -0.38 -0.11 0.22 -0.27 0.07 -0.29 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 -- 601.7785 675.1924 915.3988 Red. masses -- 1.7104 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8426 0.5701 5.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.02 -0.02 0.02 0.01 -0.12 -0.01 0.03 2 6 0.05 0.03 0.02 0.02 0.02 -0.01 0.12 -0.01 -0.03 3 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 4 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 5 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 6 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 7 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 8 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 9 1 0.26 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 10 1 0.26 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3023 972.9035 1038.6606 Red. masses -- 1.1660 1.3853 1.5465 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9655 4.8006 38.6651 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 0.02 0.02 0.10 0.03 -0.04 2 6 0.01 0.00 -0.03 0.01 0.02 -0.02 0.10 -0.03 -0.04 3 6 0.01 -0.02 0.07 0.05 -0.05 0.11 -0.07 0.08 0.00 4 6 0.01 0.02 0.07 -0.05 -0.05 -0.11 -0.07 -0.08 0.00 5 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 0.12 -0.42 0.20 6 1 0.06 0.03 0.23 0.03 -0.02 0.08 0.12 0.42 0.20 7 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 -0.19 -0.08 0.20 8 1 -0.20 -0.19 -0.54 0.05 0.26 0.60 -0.19 0.08 0.20 9 1 -0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 -0.20 0.09 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 -- 1045.2139 1046.9019 1136.8846 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1547 134.8280 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.11 0.03 0.05 0.10 -0.02 0.05 -0.02 2 6 -0.02 0.04 -0.11 0.03 -0.05 0.10 0.02 0.05 0.02 3 6 0.00 -0.01 0.03 -0.01 0.02 -0.03 0.11 -0.06 -0.09 4 6 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 -0.11 -0.06 0.09 5 1 -0.09 -0.18 -0.43 -0.08 -0.21 -0.42 -0.04 -0.04 -0.01 6 1 0.09 -0.18 0.43 -0.08 0.21 -0.42 0.04 -0.04 0.01 7 1 0.02 0.00 0.02 -0.02 0.02 -0.04 0.61 0.11 0.00 8 1 -0.02 0.00 -0.02 -0.02 -0.02 -0.04 -0.61 0.11 0.00 9 1 0.09 -0.19 0.46 -0.13 0.18 -0.46 0.27 0.12 0.00 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 -- 1259.3191 1285.9154 1328.6342 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2115 10.9286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 -0.02 -0.06 0.02 0.02 -0.03 0.01 2 6 -0.01 0.05 0.03 0.02 -0.06 -0.02 0.02 0.03 0.01 3 6 0.04 -0.01 -0.03 -0.09 0.05 0.03 0.03 0.03 0.00 4 6 0.04 0.01 -0.03 0.09 0.05 -0.03 0.03 -0.03 0.00 5 1 0.00 -0.05 0.02 0.01 -0.08 0.03 -0.03 0.46 -0.18 6 1 0.00 0.05 0.02 -0.01 -0.08 -0.03 -0.03 -0.46 -0.18 7 1 -0.60 -0.28 0.03 0.50 0.29 -0.01 -0.14 -0.04 0.02 8 1 -0.60 0.28 0.03 -0.50 0.29 0.01 -0.14 0.04 0.02 9 1 0.19 0.12 0.01 -0.33 -0.16 -0.02 -0.46 -0.15 0.04 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 -- 1350.5102 1778.3508 1789.4358 Red. masses -- 1.2727 8.4039 9.0931 Frc consts -- 1.3676 15.6590 17.1551 IR Inten -- 24.4679 2.3430 0.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 0.24 -0.29 0.07 2 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 3 6 -0.08 0.00 0.02 0.27 0.33 0.07 0.37 0.28 0.05 4 6 0.08 0.00 -0.02 0.27 -0.33 0.07 -0.37 0.28 -0.05 5 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 6 1 0.02 0.49 0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 7 1 0.09 0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 8 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 9 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 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 -- 2721.5313 2723.5561 2746.5693 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8126 IR Inten -- 34.6012 0.0589 73.5065 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.04 0.03 -0.02 0.03 0.02 -0.01 2 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 0.03 -0.02 -0.01 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.04 -0.02 4 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.02 0.04 -0.02 5 1 -0.39 0.02 0.07 -0.42 0.02 0.08 -0.29 0.01 0.05 6 1 -0.39 -0.02 0.07 0.42 0.02 -0.08 -0.29 -0.01 0.05 7 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 -0.19 0.50 0.24 8 1 0.13 0.33 -0.16 0.12 0.29 -0.14 -0.19 -0.50 0.24 9 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 -0.05 0.21 0.10 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 -- 2752.6373 2784.5532 2790.5845 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8380 IR Inten -- 128.2807 140.9038 74.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 -0.03 0.04 -0.01 2 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 3 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.24 0.01 0.04 0.49 0.01 -0.10 0.49 0.01 -0.10 6 1 0.24 0.01 -0.04 0.49 -0.01 -0.10 -0.49 0.01 0.10 7 1 0.20 -0.53 -0.26 -0.01 0.04 0.02 0.00 -0.02 -0.01 8 1 -0.20 -0.53 0.26 -0.01 -0.04 0.02 0.00 -0.02 0.01 9 1 0.05 -0.20 -0.09 -0.15 0.42 0.21 0.15 -0.43 -0.21 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 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 -- 83.87476 322.64326 390.87512 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) 1.03266 0.26845 0.22159 Rotational constants (GHZ): 21.51709 5.59361 4.61718 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27865 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.74 620.48 865.82 971.45 (Kelvin) 1317.05 1345.69 1399.79 1494.40 1503.83 1506.26 1635.72 1811.88 1850.14 1911.61 1943.08 2558.65 2574.60 3915.67 3918.58 3951.70 3960.43 4006.35 4015.02 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= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.623 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 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250215D-23 -23.601687 -54.344893 Total V=0 0.330959D+13 12.519775 28.827847 Vib (Bot) 0.435169D-35 -35.361342 -81.422498 Vib (Bot) 1 0.264690D+01 0.422737 0.973389 Vib (Bot) 2 0.681050D+00 -0.166821 -0.384120 Vib (Bot) 3 0.403634D+00 -0.394012 -0.907246 Vib (Bot) 4 0.247677D+00 -0.606115 -1.395631 Vib (V=0) 0.575599D+01 0.760120 1.750242 Vib (V=0) 1 0.319371D+01 0.504295 1.161183 Vib (V=0) 2 0.134488D+01 0.128685 0.296308 Vib (V=0) 3 0.114259D+01 0.057890 0.133297 Vib (V=0) 4 0.105798D+01 0.024478 0.056363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368165D+05 4.566042 10.513701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004527 -0.000000964 0.000002365 2 6 -0.000004529 -0.000000965 -0.000002364 3 6 -0.000028762 -0.000024093 -0.000021708 4 6 0.000028760 -0.000024102 0.000021696 5 1 -0.000011060 0.000013568 -0.000006159 6 1 0.000011062 0.000013567 0.000006163 7 1 -0.000004314 0.000004428 0.000008853 8 1 0.000004315 0.000004431 -0.000008847 9 1 0.000012598 0.000007065 0.000004917 10 1 -0.000012597 0.000007065 -0.000004916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028762 RMS 0.000013165 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028487 RMS 0.000010506 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 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10539 0.10951 0.11244 0.13354 0.14006 Eigenvalues --- 0.26892 0.26925 0.27510 0.27647 0.28096 Eigenvalues --- 0.28163 0.42689 0.77713 0.78876 Angle between quadratic step and forces= 78.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064076 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R2 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R3 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R4 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R5 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R6 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R7 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R8 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R9 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 A1 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A2 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A3 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 A4 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A5 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A6 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 A7 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A8 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A9 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A10 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A11 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A12 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 D1 -3.12881 0.00000 0.00000 -0.00012 -0.00012 -3.12893 D2 -0.00180 0.00000 0.00000 0.00007 0.00007 -0.00174 D3 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D4 3.13189 0.00001 0.00000 0.00014 0.00014 3.13203 D5 -3.12881 0.00000 0.00000 -0.00012 -0.00012 -3.12893 D6 -0.00180 0.00000 0.00000 0.00007 0.00007 -0.00174 D7 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D8 3.13189 0.00001 0.00000 0.00014 0.00014 3.13203 D9 -0.77927 0.00001 0.00000 0.00129 0.00129 -0.77798 D10 2.37598 0.00000 0.00000 0.00112 0.00112 2.37710 D11 2.37598 0.00000 0.00000 0.00112 0.00112 2.37710 D12 -0.75196 0.00000 0.00000 0.00094 0.00094 -0.75101 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001609 0.001800 YES RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-1.332374D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0801 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0937 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0937 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.2658 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.4672 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.2657 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.2658 -DE/DX = 0.0 ! ! A5 A(3,2,9) 123.4672 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.2657 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1462 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.4773 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3718 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1462 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.4773 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3718 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.2677 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.1034 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) 0.2798 -DE/DX = 0.0 ! ! D4 D(10,1,4,8) 179.4441 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -179.2677 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) -0.1034 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 0.2798 -DE/DX = 0.0 ! ! D8 D(9,2,3,7) 179.4441 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -44.6489 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 136.1335 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 136.1335 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -43.0841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C4H6|TYY15|20-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.5376923679,-0.4808437297,0.114205981|C,-1.53769 23232,-0.480843855,-0.1142042479|C,-0.720553179,0.5400053519,0.1469586 826|C,0.7205531399,0.5400053632,-0.1469571343|H,2.5967316657,-0.461145 1448,-0.0973072141|H,-2.596731665,-0.4611452475,0.0973087328|H,-1.0896 877577,1.4666953792,0.5955932852|H,1.0896876029,1.4666952374,-0.595592 1501|H,-1.2093152271,-1.4072493022,-0.5645582477|H,1.2093153757,-1.407 2490525,0.5645603126||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523| RMSD=7.957e-010|RMSF=1.316e-005|ZeroPoint=0.0785305|Thermal=0.0834475| Dipole=0.,0.0561701,0.|DipoleDeriv=-0.5076616,-0.011431,0.0042346,0.05 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Proverb 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 Feb 20 10:51:59 2018.