Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7960. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.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 -1.5057 -0.51063 -0.0019 H -1.12042 -1.52032 -0.00977 H -2.58524 -0.46831 0.00189 C 1.50581 -0.5105 0.00189 H 2.58532 -0.46795 -0.00199 H 1.12075 -1.52029 0.00981 C -0.73421 0.57925 0.00252 C 0.73408 0.57917 -0.00249 H -1.1852 1.57655 0.01012 H 1.18498 1.57655 -0.01017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.0804 estimate D2E/DX2 ! ! R3 R(1,7) 1.3353 estimate D2E/DX2 ! ! R4 R(4,5) 1.0804 estimate D2E/DX2 ! ! R5 R(4,6) 1.0807 estimate D2E/DX2 ! ! R6 R(4,8) 1.3353 estimate D2E/DX2 ! ! R7 R(7,8) 1.4683 estimate D2E/DX2 ! ! R8 R(7,9) 1.0946 estimate D2E/DX2 ! ! R9 R(8,10) 1.0946 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1317 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.8209 estimate D2E/DX2 ! ! A3 A(3,1,7) 123.0475 estimate D2E/DX2 ! ! A4 A(5,4,6) 113.1313 estimate D2E/DX2 ! ! A5 A(5,4,8) 123.0486 estimate D2E/DX2 ! ! A6 A(6,4,8) 123.8201 estimate D2E/DX2 ! ! A7 A(1,7,8) 125.2889 estimate D2E/DX2 ! ! A8 A(1,7,9) 120.3744 estimate D2E/DX2 ! ! A9 A(8,7,9) 114.3367 estimate D2E/DX2 ! ! A10 A(4,8,7) 125.3091 estimate D2E/DX2 ! ! A11 A(4,8,10) 120.3665 estimate D2E/DX2 ! ! A12 A(7,8,10) 114.3244 estimate D2E/DX2 ! ! D1 D(2,1,7,8) -0.0016 estimate D2E/DX2 ! ! D2 D(2,1,7,9) 179.9747 estimate D2E/DX2 ! ! D3 D(3,1,7,8) -179.9889 estimate D2E/DX2 ! ! D4 D(3,1,7,9) -0.0126 estimate D2E/DX2 ! ! D5 D(5,4,8,7) -179.9949 estimate D2E/DX2 ! ! D6 D(5,4,8,10) -0.0124 estimate D2E/DX2 ! ! D7 D(6,4,8,7) -0.0061 estimate D2E/DX2 ! ! D8 D(6,4,8,10) 179.9764 estimate D2E/DX2 ! ! D9 D(1,7,8,4) -0.7396 estimate D2E/DX2 ! ! D10 D(1,7,8,10) 179.277 estimate D2E/DX2 ! ! D11 D(9,7,8,4) 179.2829 estimate D2E/DX2 ! ! D12 D(9,7,8,10) -0.7005 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 -1.505702 -0.510625 -0.001896 2 1 0 -1.120417 -1.520318 -0.009765 3 1 0 -2.585236 -0.468310 0.001887 4 6 0 1.505808 -0.510502 0.001891 5 1 0 2.585321 -0.467952 -0.001988 6 1 0 1.120747 -1.520290 0.009806 7 6 0 -0.734214 0.579253 0.002518 8 6 0 0.734076 0.579169 -0.002494 9 1 0 -1.185198 1.576552 0.010115 10 1 0 1.184976 1.576550 -0.010170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080734 0.000000 3 H 1.080370 1.803483 0.000000 4 C 3.011512 2.813703 4.091262 0.000000 5 H 4.091246 3.852276 5.170558 1.080358 0.000000 6 H 2.813858 2.241249 3.852406 1.080743 1.803478 7 C 1.335308 2.134831 2.126892 2.491037 3.480800 8 C 2.490835 2.801257 3.480670 1.335280 2.126869 9 H 2.111676 3.097611 2.478232 3.405492 4.289167 10 H 3.405307 3.860755 4.289067 2.111602 2.478108 6 7 8 9 10 6 H 0.000000 7 C 2.801609 0.000000 8 C 2.134805 1.468299 0.000000 9 H 3.861064 1.094555 2.162994 0.000000 10 H 3.097570 2.162881 1.094595 2.370261 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 1.505702 -0.510625 0.001896 2 1 0 1.120417 -1.520318 0.009765 3 1 0 2.585236 -0.468310 -0.001887 4 6 0 -1.505808 -0.510502 -0.001891 5 1 0 -2.585321 -0.467952 0.001988 6 1 0 -1.120747 -1.520290 -0.009806 7 6 0 0.734214 0.579253 -0.002518 8 6 0 -0.734076 0.579169 0.002494 9 1 0 1.185198 1.576552 -0.010115 10 1 0 -1.184976 1.576550 0.010170 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7066509 5.8638937 4.5698353 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845364480264 -0.964941533956 0.003582857757 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.117281346237 -2.872984781898 0.018453112697 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 H3 Shell 3 S 6 bf 6 - 6 4.885388091442 -0.884977773626 -0.003565976204 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 C4 Shell 4 SP 6 bf 7 - 10 -2.845564666182 -0.964709094902 -0.003573535108 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 11 - 11 -4.885548593033 -0.884301246966 0.003756712561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.117904832646 -2.872931867527 -0.018530717450 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 C7 Shell 7 SP 6 bf 13 - 16 1.387463446448 1.094629405003 -0.004758393393 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 C8 Shell 8 SP 6 bf 17 - 20 -1.387202537206 1.094470669343 0.004712913985 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.239699697669 2.979251387193 -0.019114642825 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 -2.239280049617 2.979247609897 0.019218451781 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 70.7008702588 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) = 0.469139228825E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94039 -0.80966 -0.67673 -0.62061 Alpha occ. eigenvalues -- -0.55080 -0.52090 -0.45603 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23405 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94039 -0.80966 -0.67673 -0.62061 1 1 C 1S 0.37189 -0.47539 0.36573 -0.23636 0.05422 2 1PX -0.11230 0.02031 0.09070 -0.13509 0.36360 3 1PY 0.10746 -0.10579 -0.14001 0.32953 0.13844 4 1PZ -0.00038 0.00049 0.00035 -0.00205 -0.00154 5 2 H 1S 0.15105 -0.16813 0.23400 -0.26256 -0.14122 6 3 H 1S 0.12402 -0.21217 0.21796 -0.19465 0.26266 7 4 C 1S 0.37187 0.47545 0.36564 0.23641 0.05412 8 1PX 0.11231 0.02033 -0.09070 -0.13528 -0.36348 9 1PY 0.10745 0.10578 -0.13999 -0.32948 0.13868 10 1PZ 0.00038 0.00049 -0.00035 -0.00204 0.00157 11 5 H 1S 0.12402 0.21220 0.21790 0.19475 0.26256 12 6 H 1S 0.15103 0.16816 0.23396 0.26256 -0.14134 13 7 C 1S 0.50462 -0.32708 -0.29115 0.30666 -0.01064 14 1PX -0.05709 -0.22295 0.22200 0.16555 0.30699 15 1PY -0.09624 0.10778 -0.24410 0.13911 0.30651 16 1PZ 0.00067 -0.00024 0.00023 -0.00214 -0.00190 17 8 C 1S 0.50463 0.32705 -0.29116 -0.30665 -0.01059 18 1PX 0.05707 -0.22303 -0.22198 0.16539 -0.30704 19 1PY -0.09621 -0.10777 -0.24408 -0.13902 0.30654 20 1PZ -0.00066 -0.00023 -0.00023 -0.00215 0.00193 21 9 H 1S 0.17942 -0.14410 -0.20633 0.26399 0.26160 22 10 H 1S 0.17943 0.14408 -0.20635 -0.26388 0.26165 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52090 -0.45603 -0.43939 -0.43741 1 1 C 1S -0.01538 -0.04077 0.03633 0.00196 -0.00155 2 1PX -0.11862 0.49593 0.11112 -0.32816 0.00226 3 1PY 0.44652 0.03461 0.39259 -0.12030 -0.00360 4 1PZ -0.00290 -0.00396 0.00415 0.00204 0.43711 5 2 H 1S -0.28167 -0.15342 -0.28842 0.20844 0.00383 6 3 H 1S -0.08491 0.33745 0.11993 -0.27499 -0.00042 7 4 C 1S -0.01538 0.04075 -0.03633 0.00183 0.00154 8 1PX 0.11888 0.49604 0.11037 0.32818 0.00236 9 1PY 0.44644 -0.03491 -0.39240 -0.12109 0.00357 10 1PZ 0.00290 -0.00401 0.00413 -0.00214 0.43713 11 5 H 1S -0.08503 -0.33754 -0.11939 -0.27512 0.00036 12 6 H 1S -0.28160 0.15358 0.28803 0.20890 -0.00379 13 7 C 1S 0.01044 -0.04938 -0.08350 -0.05119 0.00140 14 1PX 0.29700 0.01393 0.00417 0.42176 0.00197 15 1PY -0.31277 0.28824 -0.35712 0.14943 0.01120 16 1PZ 0.00005 -0.00533 0.01231 -0.00186 0.55561 17 8 C 1S 0.01046 0.04941 0.08358 -0.05106 -0.00143 18 1PX -0.29699 0.01389 0.00498 -0.42176 0.00192 19 1PY -0.31281 -0.28811 0.35689 0.15024 -0.01120 20 1PZ -0.00005 -0.00535 0.01231 0.00181 0.55563 21 9 H 1S -0.11667 0.16721 -0.31698 0.23541 0.00694 22 10 H 1S -0.11672 -0.16709 0.31657 0.23609 -0.00690 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18989 1 1 C 1S 0.00040 0.00038 -0.00065 0.01001 0.09291 2 1PX 0.00135 0.00149 0.00186 0.14134 -0.02288 3 1PY 0.00408 0.00421 0.00196 0.00645 0.32195 4 1PZ 0.56533 0.55580 0.42468 -0.00057 -0.00142 5 2 H 1S -0.00012 0.00004 -0.00005 0.09290 0.24185 6 3 H 1S -0.00018 -0.00011 0.00017 -0.22258 -0.08055 7 4 C 1S 0.00040 -0.00039 -0.00064 -0.01017 0.09292 8 1PX -0.00141 0.00153 -0.00190 0.14124 0.02315 9 1PY 0.00409 -0.00422 0.00198 -0.00670 0.32202 10 1PZ -0.56532 0.55574 -0.42474 -0.00060 0.00143 11 5 H 1S -0.00017 0.00012 0.00016 0.22263 -0.08034 12 6 H 1S -0.00012 -0.00004 -0.00005 -0.09297 0.24181 13 7 C 1S -0.00009 -0.00017 0.00017 -0.27645 0.02211 14 1PX 0.00116 -0.00143 -0.00165 0.58433 -0.01540 15 1PY 0.00175 -0.00276 -0.00391 0.02482 0.40267 16 1PZ 0.42473 -0.43717 -0.56530 -0.00199 -0.00375 17 8 C 1S -0.00009 0.00017 0.00014 0.27650 0.02221 18 1PX -0.00118 -0.00146 0.00166 0.58427 0.01580 19 1PY 0.00176 0.00277 -0.00392 -0.02515 0.40276 20 1PZ -0.42470 -0.43712 0.56535 -0.00199 0.00376 21 9 H 1S -0.00101 -0.00088 0.00119 -0.05671 -0.39909 22 10 H 1S -0.00102 0.00088 0.00120 0.05697 -0.39911 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21592 0.23005 0.23271 1 1 C 1S -0.12928 0.16903 0.11658 0.42502 0.19058 2 1PX 0.16538 -0.17227 -0.44714 0.05285 0.37580 3 1PY 0.08900 0.43036 0.08154 -0.17523 0.07605 4 1PZ -0.00135 -0.00250 0.00111 0.00107 -0.00165 5 2 H 1S 0.26201 0.20999 -0.18567 -0.39221 0.05657 6 3 H 1S -0.06478 0.00417 0.33819 -0.32442 -0.46010 7 4 C 1S 0.12938 -0.16597 0.12064 0.42455 -0.19140 8 1PX 0.16567 -0.16114 0.45124 -0.05190 0.37566 9 1PY -0.08897 -0.42797 0.09230 -0.17539 -0.07518 10 1PZ -0.00135 -0.00252 -0.00108 -0.00107 -0.00167 11 5 H 1S 0.06501 0.00422 0.33820 -0.32322 0.46048 12 6 H 1S -0.26214 -0.21450 -0.18011 -0.39235 -0.05528 13 7 C 1S 0.34641 -0.30477 -0.25362 -0.01777 0.04012 14 1PX 0.00509 -0.15727 -0.15796 -0.03887 -0.23923 15 1PY 0.22349 0.31733 0.15926 0.14078 -0.13362 16 1PZ -0.00101 -0.00088 -0.00090 -0.00121 0.00150 17 8 C 1S -0.34656 0.29824 -0.26091 -0.01784 -0.04065 18 1PX 0.00519 -0.15321 0.16199 0.03837 -0.23886 19 1PY -0.22338 -0.31313 0.16725 0.14113 0.13303 20 1PZ -0.00103 -0.00085 0.00091 0.00121 0.00151 21 9 H 1S -0.45282 0.02278 0.10122 -0.07503 0.15882 22 10 H 1S 0.45285 -0.02021 0.10150 -0.07543 -0.15794 21 22 V V Eigenvalues -- 0.23405 0.24473 1 1 C 1S 0.14706 -0.36566 2 1PX 0.14155 0.08193 3 1PY 0.30601 0.16454 4 1PZ -0.00242 -0.00127 5 2 H 1S 0.18365 0.41311 6 3 H 1S -0.24367 0.15233 7 4 C 1S 0.14728 0.36575 8 1PX -0.14216 0.08189 9 1PY 0.30641 -0.16440 10 1PZ 0.00244 -0.00128 11 5 H 1S -0.24443 -0.15241 12 6 H 1S 0.18404 -0.41305 13 7 C 1S -0.30123 -0.02313 14 1PX -0.24424 0.00009 15 1PY -0.09033 -0.30120 16 1PZ 0.00141 0.00139 17 8 C 1S -0.30125 0.02291 18 1PX 0.24475 0.00026 19 1PY -0.09069 0.30116 20 1PZ -0.00144 0.00140 21 9 H 1S 0.33501 0.21783 22 10 H 1S 0.33543 -0.21762 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.03679 1.10353 3 1PY -0.05115 0.05241 1.07861 4 1PZ 0.00014 -0.00054 -0.00070 1.02143 5 2 H 1S 0.55319 -0.31630 -0.74843 0.00592 0.84848 6 3 H 1S 0.55663 0.80865 0.06282 -0.00303 -0.00069 7 4 C 1S -0.01939 0.01240 0.00786 0.00058 0.00204 8 1PX -0.01240 0.00432 0.00362 -0.00035 0.01234 9 1PY 0.00786 -0.00362 -0.02154 0.00253 0.00034 10 1PZ -0.00058 -0.00033 -0.00253 -0.25700 0.00022 11 5 H 1S 0.00666 -0.00198 -0.00506 -0.00016 -0.00268 12 6 H 1S 0.00204 -0.01233 0.00035 -0.00022 0.03304 13 7 C 1S 0.32466 -0.30643 0.41100 -0.00158 0.00424 14 1PX 0.27860 -0.10996 0.33483 0.00131 -0.01018 15 1PY -0.42440 0.34973 -0.37438 0.00744 0.01696 16 1PZ 0.00164 0.00140 0.00745 0.96610 -0.00006 17 8 C 1S -0.00325 0.02088 0.00643 -0.00029 -0.02033 18 1PX -0.01263 0.03205 -0.01329 0.00013 -0.02742 19 1PY 0.01100 0.00254 0.00860 -0.00070 0.00067 20 1PZ 0.00006 -0.00029 0.00044 0.00571 0.00002 21 9 H 1S -0.00907 0.00393 -0.02497 0.00029 0.08903 22 10 H 1S 0.03980 -0.03298 0.04039 -0.00146 0.00664 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S 0.00666 1.12016 8 1PX 0.00198 -0.03682 1.10350 9 1PY -0.00506 -0.05114 -0.05242 1.07864 10 1PZ 0.00016 -0.00014 -0.00055 0.00070 1.02146 11 5 H 1S 0.00713 0.55664 -0.80862 0.06301 0.00309 12 6 H 1S -0.00268 0.55317 0.31612 -0.74851 -0.00596 13 7 C 1S -0.01491 -0.00325 -0.02089 0.00643 0.00030 14 1PX 0.00204 0.01264 0.03208 0.01329 0.00012 15 1PY 0.01065 0.01100 -0.00252 0.00859 0.00070 16 1PZ -0.00004 -0.00006 -0.00029 -0.00044 0.00568 17 8 C 1S 0.05298 0.32469 0.30656 0.41095 0.00155 18 1PX 0.07932 -0.27864 -0.11007 -0.33483 0.00136 19 1PY -0.00772 -0.42435 -0.34981 -0.37423 -0.00745 20 1PZ -0.00027 -0.00164 0.00146 -0.00746 0.96610 21 9 H 1S -0.02249 0.03979 0.03299 0.04038 0.00145 22 10 H 1S -0.01326 -0.00907 -0.00393 -0.02496 -0.00029 11 12 13 14 15 11 5 H 1S 0.85173 12 6 H 1S -0.00069 0.84848 13 7 C 1S 0.05298 -0.02032 1.10536 14 1PX -0.07932 0.02741 0.01491 0.98042 15 1PY -0.00772 0.00068 0.06267 0.03417 1.04932 16 1PZ 0.00027 -0.00002 -0.00043 -0.00015 -0.00058 17 8 C 1S -0.01492 0.00425 0.26364 -0.47554 -0.02934 18 1PX -0.00205 0.01018 0.47551 -0.67113 -0.02867 19 1PY 0.01064 0.01695 -0.02934 0.02868 0.08302 20 1PZ 0.00005 0.00006 -0.00182 0.00320 0.00043 21 9 H 1S -0.01326 0.00663 0.56173 0.33150 0.73523 22 10 H 1S -0.02251 0.08904 -0.02342 0.02470 0.00522 16 17 18 19 20 16 1PZ 0.97858 17 8 C 1S 0.00180 1.10535 18 1PX 0.00318 -0.01489 0.98042 19 1PY -0.00044 0.06264 -0.03419 1.04934 20 1PZ 0.25702 0.00043 -0.00016 0.00058 0.97856 21 9 H 1S -0.00554 -0.02344 -0.02471 0.00522 -0.00036 22 10 H 1S 0.00037 0.56166 -0.33147 0.73529 0.00559 21 22 21 9 H 1S 0.86234 22 10 H 1S -0.01269 0.86235 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.10353 3 1PY 0.00000 0.00000 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S 0.00000 1.12016 8 1PX 0.00000 0.00000 1.10350 9 1PY 0.00000 0.00000 0.00000 1.07864 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02146 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85173 12 6 H 1S 0.00000 0.84848 13 7 C 1S 0.00000 0.00000 1.10536 14 1PX 0.00000 0.00000 0.00000 0.98042 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04932 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97858 17 8 C 1S 0.00000 1.10535 18 1PX 0.00000 0.00000 0.98042 19 1PY 0.00000 0.00000 0.00000 1.04934 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86234 22 10 H 1S 0.00000 0.86235 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.10353 3 1PY 1.07861 4 1PZ 1.02143 5 2 H 1S 0.84848 6 3 H 1S 0.85174 7 4 C 1S 1.12016 8 1PX 1.10350 9 1PY 1.07864 10 1PZ 1.02146 11 5 H 1S 0.85173 12 6 H 1S 0.84848 13 7 C 1S 1.10536 14 1PX 0.98042 15 1PY 1.04932 16 1PZ 0.97858 17 8 C 1S 1.10535 18 1PX 0.98042 19 1PY 1.04934 20 1PZ 0.97856 21 9 H 1S 0.86234 22 10 H 1S 0.86235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323744 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848478 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323761 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848481 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.113683 0.000000 0.000000 0.000000 8 C 0.000000 4.113686 0.000000 0.000000 9 H 0.000000 0.000000 0.862338 0.000000 10 H 0.000000 0.000000 0.000000 0.862355 Mulliken charges: 1 1 C -0.323744 2 H 0.151522 3 H 0.148259 4 C -0.323761 5 H 0.148267 6 H 0.151519 7 C -0.113683 8 C -0.113686 9 H 0.137662 10 H 0.137645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023963 4 C -0.023975 7 C 0.023979 8 C 0.023959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0723 Z= 0.0001 Tot= 0.0723 N-N= 7.070087025882D+01 E-N=-1.145166655774D+02 KE=-1.311514657878D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034460 -1.014457 2 O -0.940392 -0.918050 3 O -0.809661 -0.795582 4 O -0.676725 -0.666266 5 O -0.620609 -0.584010 6 O -0.550799 -0.482102 7 O -0.520899 -0.489643 8 O -0.456027 -0.443491 9 O -0.439392 -0.426628 10 O -0.437406 -0.402449 11 O -0.351682 -0.334897 12 V 0.011031 -0.246703 13 V 0.073960 -0.204908 14 V 0.161371 -0.165067 15 V 0.189890 -0.192016 16 V 0.213425 -0.227021 17 V 0.215573 -0.130237 18 V 0.215923 -0.165498 19 V 0.230054 -0.221626 20 V 0.232715 -0.178879 21 V 0.234048 -0.179203 22 V 0.244728 -0.191817 Total kinetic energy from orbitals=-1.311514657878D+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 -0.000000446 -0.000018663 -0.000007949 2 1 0.000008994 0.000008300 -0.000003311 3 1 0.000005498 0.000009984 -0.000000511 4 6 -0.000015864 -0.000058665 0.000007905 5 1 -0.000000494 0.000011475 0.000002307 6 1 -0.000007041 0.000009743 0.000003779 7 6 -0.000029161 -0.000060471 0.000012222 8 6 0.000035868 0.000039314 -0.000017009 9 1 0.000017219 0.000032623 0.000008731 10 1 -0.000014572 0.000026359 -0.000006166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060471 RMS 0.000022297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050117 RMS 0.000016898 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01185 0.02113 0.02113 0.02945 0.02945 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34287 0.34292 0.35905 0.35906 0.35945 Eigenvalues --- 0.35950 0.35951 0.58269 0.58276 RFO step: Lambda=-9.41371508D-08 EMin= 1.18529676D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059203 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04229 0.00000 0.00000 -0.00001 -0.00001 2.04228 R2 2.04160 -0.00001 0.00000 -0.00001 -0.00001 2.04159 R3 2.52337 -0.00001 0.00000 -0.00001 -0.00001 2.52335 R4 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R5 2.04231 -0.00001 0.00000 -0.00002 -0.00002 2.04229 R6 2.52331 0.00002 0.00000 0.00003 0.00003 2.52334 R7 2.77468 0.00000 0.00000 -0.00001 -0.00001 2.77468 R8 2.06841 0.00002 0.00000 0.00007 0.00007 2.06847 R9 2.06849 0.00002 0.00000 0.00005 0.00005 2.06854 A1 1.97452 0.00001 0.00000 0.00009 0.00009 1.97461 A2 2.16108 -0.00001 0.00000 -0.00005 -0.00005 2.16103 A3 2.14758 -0.00001 0.00000 -0.00004 -0.00004 2.14755 A4 1.97451 0.00001 0.00000 0.00009 0.00009 1.97461 A5 2.14760 -0.00001 0.00000 -0.00005 -0.00005 2.14755 A6 2.16107 -0.00001 0.00000 -0.00004 -0.00004 2.16103 A7 2.18670 0.00000 0.00000 -0.00001 -0.00001 2.18670 A8 2.10093 0.00003 0.00000 0.00019 0.00019 2.10112 A9 1.99555 -0.00003 0.00000 -0.00019 -0.00019 1.99537 A10 2.18706 -0.00005 0.00000 -0.00023 -0.00023 2.18683 A11 2.10079 0.00005 0.00000 0.00027 0.00027 2.10106 A12 1.99534 0.00000 0.00000 -0.00004 -0.00004 1.99530 D1 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D2 3.14115 0.00000 0.00000 -0.00015 -0.00015 3.14100 D3 -3.14140 0.00000 0.00000 0.00007 0.00007 -3.14133 D4 -0.00022 0.00000 0.00000 -0.00004 -0.00004 -0.00026 D5 -3.14150 0.00000 0.00000 0.00020 0.00020 -3.14131 D6 -0.00022 0.00000 0.00000 -0.00006 -0.00006 -0.00027 D7 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D8 3.14118 -0.00001 0.00000 -0.00024 -0.00024 3.14095 D9 -0.01291 -0.00002 0.00000 -0.00116 -0.00116 -0.01406 D10 3.12897 -0.00001 0.00000 -0.00092 -0.00092 3.12806 D11 3.12908 -0.00001 0.00000 -0.00105 -0.00105 3.12803 D12 -0.01223 -0.00001 0.00000 -0.00081 -0.00081 -0.01304 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-4.706829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0804 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0807 -DE/DX = 0.0 ! ! R6 R(4,8) 1.3353 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4683 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0946 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1317 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8209 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.0475 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.1313 -DE/DX = 0.0 ! ! A5 A(5,4,8) 123.0486 -DE/DX = 0.0 ! ! A6 A(6,4,8) 123.8201 -DE/DX = 0.0 ! ! A7 A(1,7,8) 125.2889 -DE/DX = 0.0 ! ! A8 A(1,7,9) 120.3744 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.3367 -DE/DX = 0.0 ! ! A10 A(4,8,7) 125.3091 -DE/DX = -0.0001 ! ! A11 A(4,8,10) 120.3665 -DE/DX = 0.0001 ! ! A12 A(7,8,10) 114.3244 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -0.0016 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 179.9747 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -179.9889 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) -0.0126 -DE/DX = 0.0 ! ! D5 D(5,4,8,7) -179.9949 -DE/DX = 0.0 ! ! D6 D(5,4,8,10) -0.0124 -DE/DX = 0.0 ! ! D7 D(6,4,8,7) -0.0061 -DE/DX = 0.0 ! ! D8 D(6,4,8,10) 179.9764 -DE/DX = 0.0 ! ! D9 D(1,7,8,4) -0.7396 -DE/DX = 0.0 ! ! D10 D(1,7,8,10) 179.277 -DE/DX = 0.0 ! ! D11 D(9,7,8,4) 179.2829 -DE/DX = 0.0 ! ! D12 D(9,7,8,10) -0.7005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505702 -0.510625 -0.001896 2 1 0 -1.120417 -1.520318 -0.009765 3 1 0 -2.585236 -0.468310 0.001887 4 6 0 1.505808 -0.510502 0.001891 5 1 0 2.585321 -0.467952 -0.001988 6 1 0 1.120747 -1.520290 0.009806 7 6 0 -0.734214 0.579253 0.002518 8 6 0 0.734076 0.579169 -0.002494 9 1 0 -1.185198 1.576552 0.010115 10 1 0 1.184976 1.576550 -0.010170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080734 0.000000 3 H 1.080370 1.803483 0.000000 4 C 3.011512 2.813703 4.091262 0.000000 5 H 4.091246 3.852276 5.170558 1.080358 0.000000 6 H 2.813858 2.241249 3.852406 1.080743 1.803478 7 C 1.335308 2.134831 2.126892 2.491037 3.480800 8 C 2.490835 2.801257 3.480670 1.335280 2.126869 9 H 2.111676 3.097611 2.478232 3.405492 4.289167 10 H 3.405307 3.860755 4.289067 2.111602 2.478108 6 7 8 9 10 6 H 0.000000 7 C 2.801609 0.000000 8 C 2.134805 1.468299 0.000000 9 H 3.861064 1.094555 2.162994 0.000000 10 H 3.097570 2.162881 1.094595 2.370261 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 1.505702 -0.510625 0.001896 2 1 0 1.120417 -1.520318 0.009765 3 1 0 2.585236 -0.468310 -0.001887 4 6 0 -1.505808 -0.510502 -0.001891 5 1 0 -2.585321 -0.467952 0.001988 6 1 0 -1.120747 -1.520290 -0.009806 7 6 0 0.734214 0.579253 -0.002518 8 6 0 -0.734076 0.579169 0.002494 9 1 0 1.185198 1.576552 -0.010115 10 1 0 -1.184976 1.576550 0.010170 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7066509 5.8638937 4.5698353 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C4H6|DK1814|02-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine,pop=full gf print||Title Card Required||0,1|C,-1.505702,-0.510625,-0.001896|H,-1.1 20417,-1.520318,-0.009765|H,-2.585236,-0.46831,0.001887|C,1.505808,-0. 510502,0.001891|H,2.585321,-0.467952,-0.001988|H,1.120747,-1.52029,0.0 09806|C,-0.734214,0.579253,0.002518|C,0.734076,0.579169,-0.002494|H,-1 .185198,1.576552,0.010115|H,1.184976,1.57655,-0.01017||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0469139|RMSD=9.666e-009|RMSF=2.230e-005|Dipol e=-0.0000372,0.028437,-0.000036|PG=C01 [X(C4H6)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 13:55:00 2017. 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.505702,-0.510625,-0.001896 H,0,-1.120417,-1.520318,-0.009765 H,0,-2.585236,-0.46831,0.001887 C,0,1.505808,-0.510502,0.001891 H,0,2.585321,-0.467952,-0.001988 H,0,1.120747,-1.52029,0.009806 C,0,-0.734214,0.579253,0.002518 C,0,0.734076,0.579169,-0.002494 H,0,-1.185198,1.576552,0.010115 H,0,1.184976,1.57655,-0.01017 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0804 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0807 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.4683 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0946 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1317 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8209 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 123.0475 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 113.1313 calculate D2E/DX2 analytically ! ! A5 A(5,4,8) 123.0486 calculate D2E/DX2 analytically ! ! A6 A(6,4,8) 123.8201 calculate D2E/DX2 analytically ! ! A7 A(1,7,8) 125.2889 calculate D2E/DX2 analytically ! ! A8 A(1,7,9) 120.3744 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 114.3367 calculate D2E/DX2 analytically ! ! A10 A(4,8,7) 125.3091 calculate D2E/DX2 analytically ! ! A11 A(4,8,10) 120.3665 calculate D2E/DX2 analytically ! ! A12 A(7,8,10) 114.3244 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -0.0016 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 179.9747 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -179.9889 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) -0.0126 calculate D2E/DX2 analytically ! ! D5 D(5,4,8,7) -179.9949 calculate D2E/DX2 analytically ! ! D6 D(5,4,8,10) -0.0124 calculate D2E/DX2 analytically ! ! D7 D(6,4,8,7) -0.0061 calculate D2E/DX2 analytically ! ! D8 D(6,4,8,10) 179.9764 calculate D2E/DX2 analytically ! ! D9 D(1,7,8,4) -0.7396 calculate D2E/DX2 analytically ! ! D10 D(1,7,8,10) 179.277 calculate D2E/DX2 analytically ! ! D11 D(9,7,8,4) 179.2829 calculate D2E/DX2 analytically ! ! D12 D(9,7,8,10) -0.7005 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 -1.505702 -0.510625 -0.001896 2 1 0 -1.120417 -1.520318 -0.009765 3 1 0 -2.585236 -0.468310 0.001887 4 6 0 1.505808 -0.510502 0.001891 5 1 0 2.585321 -0.467952 -0.001988 6 1 0 1.120747 -1.520290 0.009806 7 6 0 -0.734214 0.579253 0.002518 8 6 0 0.734076 0.579169 -0.002494 9 1 0 -1.185198 1.576552 0.010115 10 1 0 1.184976 1.576550 -0.010170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080734 0.000000 3 H 1.080370 1.803483 0.000000 4 C 3.011512 2.813703 4.091262 0.000000 5 H 4.091246 3.852276 5.170558 1.080358 0.000000 6 H 2.813858 2.241249 3.852406 1.080743 1.803478 7 C 1.335308 2.134831 2.126892 2.491037 3.480800 8 C 2.490835 2.801257 3.480670 1.335280 2.126869 9 H 2.111676 3.097611 2.478232 3.405492 4.289167 10 H 3.405307 3.860755 4.289067 2.111602 2.478108 6 7 8 9 10 6 H 0.000000 7 C 2.801609 0.000000 8 C 2.134805 1.468299 0.000000 9 H 3.861064 1.094555 2.162994 0.000000 10 H 3.097570 2.162881 1.094595 2.370261 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 1.505702 -0.510625 0.001896 2 1 0 1.120417 -1.520318 0.009765 3 1 0 2.585236 -0.468310 -0.001887 4 6 0 -1.505808 -0.510502 -0.001891 5 1 0 -2.585321 -0.467952 0.001988 6 1 0 -1.120747 -1.520290 -0.009806 7 6 0 0.734214 0.579253 -0.002518 8 6 0 -0.734076 0.579169 0.002494 9 1 0 1.185198 1.576552 -0.010115 10 1 0 -1.184976 1.576550 0.010170 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7066509 5.8638937 4.5698353 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845364480264 -0.964941533956 0.003582857757 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.117281346237 -2.872984781898 0.018453112697 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 H3 Shell 3 S 6 bf 6 - 6 4.885388091442 -0.884977773626 -0.003565976204 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 C4 Shell 4 SP 6 bf 7 - 10 -2.845564666182 -0.964709094902 -0.003573535108 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 11 - 11 -4.885548593033 -0.884301246966 0.003756712561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.117904832646 -2.872931867527 -0.018530717450 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 C7 Shell 7 SP 6 bf 13 - 16 1.387463446448 1.094629405003 -0.004758393393 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 C8 Shell 8 SP 6 bf 17 - 20 -1.387202537206 1.094470669343 0.004712913985 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.239699697669 2.979251387193 -0.019114642825 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 -2.239280049617 2.979247609897 0.019218451781 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 70.7008702588 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\butadiene.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) = 0.469139228825E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.94D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.22D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 9 RMS=7.72D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.29D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94039 -0.80966 -0.67673 -0.62061 Alpha occ. eigenvalues -- -0.55080 -0.52090 -0.45603 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23405 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94039 -0.80966 -0.67673 -0.62061 1 1 C 1S 0.37189 -0.47539 0.36573 -0.23636 0.05422 2 1PX -0.11230 0.02031 0.09070 -0.13509 0.36360 3 1PY 0.10746 -0.10579 -0.14001 0.32953 0.13844 4 1PZ -0.00038 0.00049 0.00035 -0.00205 -0.00154 5 2 H 1S 0.15105 -0.16813 0.23400 -0.26256 -0.14122 6 3 H 1S 0.12402 -0.21217 0.21796 -0.19465 0.26266 7 4 C 1S 0.37187 0.47545 0.36564 0.23641 0.05412 8 1PX 0.11231 0.02033 -0.09070 -0.13528 -0.36348 9 1PY 0.10745 0.10578 -0.13999 -0.32948 0.13868 10 1PZ 0.00038 0.00049 -0.00035 -0.00204 0.00157 11 5 H 1S 0.12402 0.21220 0.21790 0.19475 0.26256 12 6 H 1S 0.15103 0.16816 0.23396 0.26256 -0.14134 13 7 C 1S 0.50462 -0.32708 -0.29115 0.30666 -0.01064 14 1PX -0.05709 -0.22295 0.22200 0.16555 0.30699 15 1PY -0.09624 0.10778 -0.24410 0.13911 0.30651 16 1PZ 0.00067 -0.00024 0.00023 -0.00214 -0.00190 17 8 C 1S 0.50463 0.32705 -0.29116 -0.30665 -0.01059 18 1PX 0.05707 -0.22303 -0.22198 0.16539 -0.30704 19 1PY -0.09621 -0.10777 -0.24408 -0.13902 0.30654 20 1PZ -0.00066 -0.00023 -0.00023 -0.00215 0.00193 21 9 H 1S 0.17942 -0.14410 -0.20633 0.26399 0.26160 22 10 H 1S 0.17943 0.14408 -0.20635 -0.26388 0.26165 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52090 -0.45603 -0.43939 -0.43741 1 1 C 1S -0.01538 -0.04077 0.03633 0.00196 -0.00155 2 1PX -0.11862 0.49593 0.11112 -0.32816 0.00226 3 1PY 0.44652 0.03461 0.39259 -0.12030 -0.00360 4 1PZ -0.00290 -0.00396 0.00415 0.00204 0.43711 5 2 H 1S -0.28167 -0.15342 -0.28842 0.20844 0.00383 6 3 H 1S -0.08491 0.33745 0.11993 -0.27499 -0.00042 7 4 C 1S -0.01538 0.04075 -0.03633 0.00183 0.00154 8 1PX 0.11888 0.49604 0.11037 0.32818 0.00236 9 1PY 0.44644 -0.03491 -0.39240 -0.12109 0.00357 10 1PZ 0.00290 -0.00401 0.00413 -0.00214 0.43713 11 5 H 1S -0.08503 -0.33754 -0.11939 -0.27512 0.00036 12 6 H 1S -0.28160 0.15358 0.28803 0.20890 -0.00379 13 7 C 1S 0.01044 -0.04938 -0.08350 -0.05119 0.00140 14 1PX 0.29700 0.01393 0.00417 0.42176 0.00197 15 1PY -0.31277 0.28824 -0.35712 0.14943 0.01120 16 1PZ 0.00005 -0.00533 0.01231 -0.00186 0.55561 17 8 C 1S 0.01046 0.04941 0.08358 -0.05106 -0.00143 18 1PX -0.29699 0.01389 0.00498 -0.42176 0.00192 19 1PY -0.31281 -0.28811 0.35689 0.15024 -0.01120 20 1PZ -0.00005 -0.00535 0.01231 0.00181 0.55563 21 9 H 1S -0.11667 0.16721 -0.31698 0.23541 0.00694 22 10 H 1S -0.11672 -0.16709 0.31657 0.23609 -0.00690 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18989 1 1 C 1S 0.00040 0.00038 -0.00065 0.01001 0.09291 2 1PX 0.00135 0.00149 0.00186 0.14134 -0.02288 3 1PY 0.00408 0.00421 0.00196 0.00645 0.32195 4 1PZ 0.56533 0.55580 0.42468 -0.00057 -0.00142 5 2 H 1S -0.00012 0.00004 -0.00005 0.09290 0.24185 6 3 H 1S -0.00018 -0.00011 0.00017 -0.22258 -0.08055 7 4 C 1S 0.00040 -0.00039 -0.00064 -0.01017 0.09292 8 1PX -0.00141 0.00153 -0.00190 0.14124 0.02315 9 1PY 0.00409 -0.00422 0.00198 -0.00670 0.32202 10 1PZ -0.56532 0.55574 -0.42474 -0.00060 0.00143 11 5 H 1S -0.00017 0.00012 0.00016 0.22263 -0.08034 12 6 H 1S -0.00012 -0.00004 -0.00005 -0.09297 0.24181 13 7 C 1S -0.00009 -0.00017 0.00017 -0.27645 0.02211 14 1PX 0.00116 -0.00143 -0.00165 0.58433 -0.01540 15 1PY 0.00175 -0.00276 -0.00391 0.02482 0.40267 16 1PZ 0.42473 -0.43717 -0.56530 -0.00199 -0.00375 17 8 C 1S -0.00009 0.00017 0.00014 0.27650 0.02221 18 1PX -0.00118 -0.00146 0.00166 0.58427 0.01580 19 1PY 0.00176 0.00277 -0.00392 -0.02515 0.40276 20 1PZ -0.42470 -0.43712 0.56535 -0.00199 0.00376 21 9 H 1S -0.00101 -0.00088 0.00119 -0.05671 -0.39909 22 10 H 1S -0.00102 0.00088 0.00120 0.05697 -0.39911 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21592 0.23005 0.23271 1 1 C 1S -0.12928 0.16903 0.11658 0.42503 0.19058 2 1PX 0.16538 -0.17227 -0.44714 0.05285 0.37580 3 1PY 0.08900 0.43036 0.08154 -0.17523 0.07605 4 1PZ -0.00135 -0.00250 0.00111 0.00107 -0.00165 5 2 H 1S 0.26201 0.20999 -0.18567 -0.39221 0.05657 6 3 H 1S -0.06478 0.00417 0.33819 -0.32442 -0.46010 7 4 C 1S 0.12938 -0.16597 0.12064 0.42455 -0.19140 8 1PX 0.16567 -0.16114 0.45124 -0.05190 0.37566 9 1PY -0.08897 -0.42797 0.09230 -0.17539 -0.07518 10 1PZ -0.00135 -0.00252 -0.00108 -0.00107 -0.00167 11 5 H 1S 0.06501 0.00422 0.33820 -0.32322 0.46048 12 6 H 1S -0.26214 -0.21450 -0.18011 -0.39235 -0.05528 13 7 C 1S 0.34641 -0.30477 -0.25362 -0.01777 0.04012 14 1PX 0.00509 -0.15727 -0.15796 -0.03887 -0.23923 15 1PY 0.22349 0.31733 0.15926 0.14078 -0.13362 16 1PZ -0.00101 -0.00088 -0.00090 -0.00121 0.00150 17 8 C 1S -0.34656 0.29824 -0.26091 -0.01784 -0.04065 18 1PX 0.00519 -0.15321 0.16199 0.03837 -0.23885 19 1PY -0.22338 -0.31313 0.16725 0.14113 0.13303 20 1PZ -0.00103 -0.00085 0.00091 0.00121 0.00151 21 9 H 1S -0.45282 0.02278 0.10122 -0.07503 0.15882 22 10 H 1S 0.45285 -0.02021 0.10150 -0.07543 -0.15793 21 22 V V Eigenvalues -- 0.23405 0.24473 1 1 C 1S 0.14706 -0.36566 2 1PX 0.14155 0.08193 3 1PY 0.30601 0.16454 4 1PZ -0.00242 -0.00127 5 2 H 1S 0.18365 0.41311 6 3 H 1S -0.24367 0.15233 7 4 C 1S 0.14728 0.36575 8 1PX -0.14216 0.08189 9 1PY 0.30641 -0.16440 10 1PZ 0.00244 -0.00128 11 5 H 1S -0.24443 -0.15241 12 6 H 1S 0.18404 -0.41305 13 7 C 1S -0.30123 -0.02313 14 1PX -0.24424 0.00009 15 1PY -0.09032 -0.30120 16 1PZ 0.00141 0.00139 17 8 C 1S -0.30125 0.02291 18 1PX 0.24475 0.00026 19 1PY -0.09069 0.30116 20 1PZ -0.00144 0.00140 21 9 H 1S 0.33501 0.21783 22 10 H 1S 0.33543 -0.21762 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.03679 1.10353 3 1PY -0.05115 0.05241 1.07861 4 1PZ 0.00014 -0.00054 -0.00070 1.02143 5 2 H 1S 0.55319 -0.31630 -0.74843 0.00592 0.84848 6 3 H 1S 0.55663 0.80865 0.06282 -0.00303 -0.00069 7 4 C 1S -0.01939 0.01240 0.00786 0.00058 0.00204 8 1PX -0.01240 0.00432 0.00362 -0.00035 0.01234 9 1PY 0.00786 -0.00362 -0.02154 0.00253 0.00034 10 1PZ -0.00058 -0.00033 -0.00253 -0.25700 0.00022 11 5 H 1S 0.00666 -0.00198 -0.00506 -0.00016 -0.00268 12 6 H 1S 0.00204 -0.01233 0.00035 -0.00022 0.03304 13 7 C 1S 0.32466 -0.30643 0.41100 -0.00158 0.00424 14 1PX 0.27860 -0.10996 0.33483 0.00131 -0.01018 15 1PY -0.42440 0.34973 -0.37438 0.00744 0.01696 16 1PZ 0.00164 0.00140 0.00745 0.96610 -0.00006 17 8 C 1S -0.00325 0.02088 0.00643 -0.00029 -0.02033 18 1PX -0.01263 0.03205 -0.01329 0.00013 -0.02742 19 1PY 0.01100 0.00254 0.00860 -0.00070 0.00067 20 1PZ 0.00006 -0.00029 0.00044 0.00571 0.00002 21 9 H 1S -0.00907 0.00393 -0.02497 0.00029 0.08903 22 10 H 1S 0.03980 -0.03298 0.04039 -0.00146 0.00664 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S 0.00666 1.12016 8 1PX 0.00198 -0.03682 1.10350 9 1PY -0.00506 -0.05114 -0.05242 1.07864 10 1PZ 0.00016 -0.00014 -0.00055 0.00070 1.02146 11 5 H 1S 0.00713 0.55664 -0.80862 0.06301 0.00309 12 6 H 1S -0.00268 0.55317 0.31612 -0.74851 -0.00596 13 7 C 1S -0.01491 -0.00325 -0.02089 0.00643 0.00030 14 1PX 0.00204 0.01264 0.03208 0.01329 0.00012 15 1PY 0.01065 0.01100 -0.00252 0.00859 0.00070 16 1PZ -0.00004 -0.00006 -0.00029 -0.00044 0.00568 17 8 C 1S 0.05298 0.32469 0.30656 0.41095 0.00155 18 1PX 0.07932 -0.27864 -0.11007 -0.33483 0.00136 19 1PY -0.00772 -0.42435 -0.34981 -0.37423 -0.00745 20 1PZ -0.00027 -0.00164 0.00146 -0.00746 0.96610 21 9 H 1S -0.02249 0.03979 0.03299 0.04038 0.00145 22 10 H 1S -0.01326 -0.00907 -0.00393 -0.02496 -0.00029 11 12 13 14 15 11 5 H 1S 0.85173 12 6 H 1S -0.00069 0.84848 13 7 C 1S 0.05298 -0.02032 1.10536 14 1PX -0.07932 0.02741 0.01491 0.98042 15 1PY -0.00772 0.00068 0.06267 0.03417 1.04932 16 1PZ 0.00027 -0.00002 -0.00043 -0.00015 -0.00058 17 8 C 1S -0.01492 0.00425 0.26364 -0.47554 -0.02934 18 1PX -0.00205 0.01018 0.47551 -0.67113 -0.02867 19 1PY 0.01064 0.01695 -0.02934 0.02868 0.08302 20 1PZ 0.00005 0.00006 -0.00182 0.00320 0.00043 21 9 H 1S -0.01326 0.00663 0.56173 0.33150 0.73523 22 10 H 1S -0.02251 0.08904 -0.02342 0.02470 0.00522 16 17 18 19 20 16 1PZ 0.97858 17 8 C 1S 0.00180 1.10535 18 1PX 0.00318 -0.01489 0.98042 19 1PY -0.00044 0.06264 -0.03419 1.04934 20 1PZ 0.25702 0.00043 -0.00016 0.00058 0.97856 21 9 H 1S -0.00554 -0.02344 -0.02471 0.00522 -0.00036 22 10 H 1S 0.00037 0.56166 -0.33147 0.73529 0.00559 21 22 21 9 H 1S 0.86234 22 10 H 1S -0.01269 0.86235 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.10353 3 1PY 0.00000 0.00000 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S 0.00000 1.12016 8 1PX 0.00000 0.00000 1.10350 9 1PY 0.00000 0.00000 0.00000 1.07864 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02146 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85173 12 6 H 1S 0.00000 0.84848 13 7 C 1S 0.00000 0.00000 1.10536 14 1PX 0.00000 0.00000 0.00000 0.98042 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04932 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97858 17 8 C 1S 0.00000 1.10535 18 1PX 0.00000 0.00000 0.98042 19 1PY 0.00000 0.00000 0.00000 1.04934 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86234 22 10 H 1S 0.00000 0.86235 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.10353 3 1PY 1.07861 4 1PZ 1.02143 5 2 H 1S 0.84848 6 3 H 1S 0.85174 7 4 C 1S 1.12016 8 1PX 1.10350 9 1PY 1.07864 10 1PZ 1.02146 11 5 H 1S 0.85173 12 6 H 1S 0.84848 13 7 C 1S 1.10536 14 1PX 0.98042 15 1PY 1.04932 16 1PZ 0.97858 17 8 C 1S 1.10535 18 1PX 0.98042 19 1PY 1.04934 20 1PZ 0.97856 21 9 H 1S 0.86234 22 10 H 1S 0.86235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323744 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848478 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323761 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848481 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.113683 0.000000 0.000000 0.000000 8 C 0.000000 4.113686 0.000000 0.000000 9 H 0.000000 0.000000 0.862338 0.000000 10 H 0.000000 0.000000 0.000000 0.862355 Mulliken charges: 1 1 C -0.323744 2 H 0.151522 3 H 0.148259 4 C -0.323761 5 H 0.148267 6 H 0.151519 7 C -0.113683 8 C -0.113686 9 H 0.137662 10 H 0.137645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023963 4 C -0.023975 7 C 0.023978 8 C 0.023959 APT charges: 1 1 C -0.417529 2 H 0.158499 3 H 0.198335 4 C -0.417555 5 H 0.198345 6 H 0.158497 7 C -0.088081 8 C -0.088035 9 H 0.148779 10 H 0.148740 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060695 4 C -0.060713 7 C 0.060698 8 C 0.060706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0723 Z= 0.0001 Tot= 0.0723 N-N= 7.070087025882D+01 E-N=-1.145166655752D+02 KE=-1.311514657974D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034460 -1.014457 2 O -0.940392 -0.918050 3 O -0.809661 -0.795582 4 O -0.676725 -0.666266 5 O -0.620609 -0.584010 6 O -0.550799 -0.482102 7 O -0.520899 -0.489643 8 O -0.456027 -0.443491 9 O -0.439392 -0.426628 10 O -0.437406 -0.402449 11 O -0.351682 -0.334897 12 V 0.011031 -0.246703 13 V 0.073960 -0.204908 14 V 0.161371 -0.165067 15 V 0.189890 -0.192016 16 V 0.213425 -0.227021 17 V 0.215573 -0.130237 18 V 0.215923 -0.165498 19 V 0.230054 -0.221626 20 V 0.232715 -0.178879 21 V 0.234048 -0.179203 22 V 0.244728 -0.191817 Total kinetic energy from orbitals=-1.311514657974D+01 Exact polarizability: 52.721 -0.001 38.966 0.060 0.000 6.699 Approx polarizability: 31.960 0.001 31.698 0.026 0.000 4.227 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 --- -83.3647 -5.4841 -2.8697 -0.0014 0.0084 0.2417 Low frequencies --- 2.8220 283.2978 479.2187 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6623680 1.5557346 6.0239136 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 -- -83.3640 283.2978 479.2187 Red. masses -- 1.5045 2.5509 1.1351 Frc consts -- 0.0062 0.1206 0.1536 IR Inten -- 0.0002 0.5856 7.9535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.49 -0.02 0.00 -0.01 0.00 -0.39 3 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 0.04 5 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 0.54 6 1 0.00 0.00 -0.46 -0.49 -0.02 0.00 -0.01 0.00 -0.39 7 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 8 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 9 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 10 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 0.22 4 5 6 A A A Frequencies -- 559.2220 680.7294 910.6141 Red. masses -- 2.3523 1.3048 1.5077 Frc consts -- 0.4334 0.3562 0.7366 IR Inten -- 0.1820 0.0002 4.4481 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 2 1 0.48 -0.19 -0.01 0.00 0.00 0.40 0.37 -0.16 0.00 3 1 0.08 0.35 0.01 0.00 0.00 -0.56 -0.11 0.55 0.00 4 6 0.08 0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 5 1 0.08 -0.35 0.01 0.00 0.00 0.56 0.11 0.55 0.00 6 1 0.48 0.19 -0.01 0.00 0.00 -0.40 -0.37 -0.16 0.00 7 6 -0.13 -0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 8 6 -0.13 0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 9 1 -0.04 -0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 10 1 -0.04 0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 7 8 9 A A A Frequencies -- 937.4706 985.3746 1042.0354 Red. masses -- 1.1598 1.4441 1.3553 Frc consts -- 0.6005 0.8262 0.8670 IR Inten -- 40.5239 0.0009 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 1 0.00 0.00 0.25 0.00 0.00 -0.20 0.00 0.00 0.50 3 1 0.00 0.00 -0.21 0.00 0.00 0.06 0.00 0.00 0.48 4 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.12 5 1 0.00 0.00 -0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 6 1 0.00 0.00 0.25 0.00 0.00 0.20 0.00 0.00 -0.51 7 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 0.04 8 6 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 9 1 0.00 0.00 0.62 0.00 0.00 -0.66 0.00 0.00 0.02 10 1 0.00 0.00 0.62 0.00 0.00 0.66 0.00 0.00 -0.02 10 11 12 A A A Frequencies -- 1043.9040 1048.9720 1132.8509 Red. masses -- 1.5816 1.3260 1.7285 Frc consts -- 1.0155 0.8596 1.3070 IR Inten -- 28.3873 157.4445 0.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 2 1 -0.37 0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 3 1 0.09 -0.50 0.01 0.00 -0.01 -0.47 0.04 0.02 0.00 4 6 0.12 -0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 5 1 0.09 0.50 0.01 0.00 0.01 -0.47 -0.04 0.02 0.00 6 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 7 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 8 6 -0.07 0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 9 1 -0.23 0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 10 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 13 14 15 A A A Frequencies -- 1268.6250 1299.4982 1330.9065 Red. masses -- 1.1187 1.2650 1.1003 Frc consts -- 1.0608 1.2586 1.1483 IR Inten -- 0.5136 0.0118 10.2134 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.02 0.05 0.00 -0.02 0.04 0.00 2 1 -0.22 0.14 0.00 -0.30 0.16 0.00 0.45 -0.14 0.00 3 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 4 6 0.01 -0.06 0.00 -0.02 0.05 0.00 -0.02 -0.04 0.00 5 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 6 1 -0.22 -0.13 0.00 0.31 0.16 0.00 0.45 0.14 0.00 7 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 -0.03 0.03 0.00 8 6 -0.04 0.02 0.00 0.08 -0.05 0.00 -0.03 -0.03 0.00 9 1 0.58 -0.28 0.00 0.52 -0.30 0.00 0.19 -0.07 0.00 10 1 0.58 0.28 0.00 -0.52 -0.30 0.00 0.19 0.07 0.00 16 17 18 A A A Frequencies -- 1351.6277 1774.7749 1778.2532 Red. masses -- 1.2908 9.0329 8.1767 Frc consts -- 1.3894 16.7635 15.2340 IR Inten -- 31.9578 0.2042 0.1432 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.23 0.31 0.00 0.21 -0.30 0.00 2 1 -0.42 0.11 0.00 0.12 0.19 0.00 -0.11 -0.18 0.00 3 1 0.01 0.53 0.00 -0.19 0.01 0.00 0.20 0.05 0.00 4 6 -0.02 -0.07 0.00 0.22 0.30 0.00 0.22 0.31 0.00 5 1 -0.01 0.53 0.00 0.19 0.01 0.00 0.21 -0.05 0.00 6 1 0.42 0.11 0.00 -0.11 0.18 0.00 -0.12 0.19 0.00 7 6 0.09 0.01 0.00 0.37 -0.31 0.00 -0.24 0.34 0.00 8 6 -0.09 0.01 0.00 -0.35 -0.29 0.00 -0.26 -0.35 0.00 9 1 -0.12 0.08 0.00 0.03 -0.22 0.00 0.29 0.04 0.00 10 1 0.12 0.08 0.00 -0.04 -0.22 0.00 0.28 -0.05 0.00 19 20 21 A A A Frequencies -- 2719.7393 2722.3433 2744.8581 Red. masses -- 1.0798 1.0848 1.0820 Frc consts -- 4.7061 4.7370 4.8029 IR Inten -- 31.8236 1.2507 48.0469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 2 1 0.13 0.42 0.00 0.14 0.44 0.00 -0.07 -0.24 0.00 3 1 0.39 -0.01 0.00 0.43 -0.01 0.00 -0.29 0.01 0.00 4 6 -0.04 0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 5 1 0.39 0.01 0.00 -0.43 -0.01 0.00 -0.30 -0.01 0.00 6 1 0.13 -0.42 0.00 -0.14 0.44 0.00 -0.07 0.24 0.00 7 6 0.01 0.02 0.00 0.00 0.02 0.00 0.02 0.04 0.00 8 6 0.01 -0.02 0.00 0.00 0.02 0.00 0.02 -0.04 0.00 9 1 -0.16 -0.36 0.00 -0.13 -0.29 0.00 -0.24 -0.54 0.00 10 1 -0.16 0.36 0.00 0.13 -0.28 0.00 -0.24 0.54 0.00 22 23 24 A A A Frequencies -- 2754.3500 2782.7013 2789.2673 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8492 4.8143 4.8332 IR Inten -- 134.3109 142.0532 73.8478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 2 1 -0.06 -0.20 0.00 -0.18 -0.46 0.00 0.17 0.46 0.00 3 1 -0.23 0.00 0.00 0.51 0.02 0.00 -0.51 -0.02 0.00 4 6 -0.02 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 5 1 0.22 0.00 0.00 0.50 -0.02 0.00 0.51 -0.02 0.00 6 1 0.06 -0.20 0.00 -0.17 0.46 0.00 -0.17 0.46 0.00 7 6 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 -0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 10 1 0.26 -0.58 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.15756 307.77181 394.92478 X 1.00000 0.00000 -0.00014 Y 0.00000 1.00000 0.00000 Z 0.00014 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99376 0.28142 0.21932 Rotational constants (GHZ): 20.70665 5.86389 4.56984 1 imaginary frequencies ignored. Zero-point vibrational energy 205881.1 (Joules/Mol) 49.20677 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.60 689.49 804.59 979.42 1310.17 (Kelvin) 1348.81 1417.73 1499.25 1501.94 1509.23 1629.92 1825.27 1869.69 1914.88 1944.69 2553.50 2558.51 3913.09 3916.84 3949.23 3962.89 4003.68 4013.13 Zero-point correction= 0.078416 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.153 65.594 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.191 3.835 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868023D-24 -24.061469 -55.403579 Total V=0 0.101695D+13 12.007299 27.647828 Vib (Bot) 0.150851D-35 -35.821451 -82.481940 Vib (Bot) 1 0.677470D+00 -0.169110 -0.389390 Vib (Bot) 2 0.349232D+00 -0.456886 -1.052018 Vib (Bot) 3 0.278137D+00 -0.555742 -1.279643 Vib (V=0) 0.176733D+01 0.247316 0.569467 Vib (V=0) 1 0.134200D+01 0.127753 0.294162 Vib (V=0) 2 0.110989D+01 0.045279 0.104259 Vib (V=0) 3 0.107215D+01 0.030257 0.069670 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368443D+05 4.566371 10.514457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000446 -0.000018663 -0.000007948 2 1 0.000008995 0.000008300 -0.000003311 3 1 0.000005498 0.000009984 -0.000000511 4 6 -0.000015864 -0.000058666 0.000007905 5 1 -0.000000495 0.000011475 0.000002307 6 1 -0.000007041 0.000009743 0.000003779 7 6 -0.000029162 -0.000060470 0.000012222 8 6 0.000035869 0.000039314 -0.000017009 9 1 0.000017218 0.000032623 0.000008732 10 1 -0.000014572 0.000026359 -0.000006166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060470 RMS 0.000022297 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050118 RMS 0.000016898 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 --- -0.00094 0.01859 0.02024 0.02610 0.02668 Eigenvalues --- 0.04662 0.04663 0.08556 0.08612 0.10521 Eigenvalues --- 0.10523 0.11168 0.11554 0.13744 0.16945 Eigenvalues --- 0.26848 0.26926 0.27688 0.27893 0.28078 Eigenvalues --- 0.28148 0.43047 0.77071 0.78359 Eigenvalue 1 is -9.45D-04 should be greater than 0.000000 Eigenvector: D9 D10 D11 D12 D8 1 -0.51726 -0.49951 -0.49948 -0.48173 -0.02235 D2 D6 D4 D3 D5 1 -0.02233 -0.01124 -0.01122 0.00756 0.00751 Angle between quadratic step and forces= 74.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00680686 RMS(Int)= 0.00002063 Iteration 2 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04229 0.00000 0.00000 -0.00002 -0.00002 2.04228 R2 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R3 2.52337 -0.00001 0.00000 -0.00003 -0.00003 2.52334 R4 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R5 2.04231 -0.00001 0.00000 -0.00003 -0.00003 2.04228 R6 2.52331 0.00002 0.00000 0.00003 0.00003 2.52334 R7 2.77468 0.00000 0.00000 0.00008 0.00008 2.77476 R8 2.06841 0.00002 0.00000 0.00008 0.00008 2.06849 R9 2.06849 0.00002 0.00000 0.00001 0.00001 2.06849 A1 1.97452 0.00001 0.00000 0.00017 0.00017 1.97469 A2 2.16108 -0.00001 0.00000 -0.00009 -0.00009 2.16099 A3 2.14758 -0.00001 0.00000 -0.00007 -0.00007 2.14751 A4 1.97451 0.00001 0.00000 0.00017 0.00017 1.97469 A5 2.14760 -0.00001 0.00000 -0.00009 -0.00009 2.14751 A6 2.16107 -0.00001 0.00000 -0.00008 -0.00008 2.16099 A7 2.18670 0.00000 0.00000 0.00003 0.00003 2.18674 A8 2.10093 0.00003 0.00000 0.00025 0.00025 2.10118 A9 1.99555 -0.00003 0.00000 -0.00028 -0.00028 1.99527 A10 2.18706 -0.00005 0.00000 -0.00032 -0.00032 2.18674 A11 2.10079 0.00005 0.00000 0.00038 0.00038 2.10118 A12 1.99534 0.00000 0.00000 -0.00006 -0.00006 1.99527 D1 -0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00018 D2 3.14115 0.00000 0.00000 -0.00068 -0.00068 3.14047 D3 -3.14140 0.00000 0.00000 0.00019 0.00019 -3.14121 D4 -0.00022 0.00000 0.00000 -0.00034 -0.00034 -0.00056 D5 -3.14150 0.00000 0.00000 0.00029 0.00029 -3.14121 D6 -0.00022 0.00000 0.00000 -0.00035 -0.00035 -0.00057 D7 -0.00011 0.00000 0.00000 -0.00007 -0.00007 -0.00018 D8 3.14118 -0.00001 0.00000 -0.00071 -0.00071 3.14047 D9 -0.01291 -0.00002 0.00000 -0.01312 -0.01312 -0.02603 D10 3.12897 -0.00001 0.00000 -0.01252 -0.01252 3.11646 D11 3.12908 -0.00001 0.00000 -0.01262 -0.01262 3.11646 D12 -0.01223 -0.00001 0.00000 -0.01202 -0.01202 -0.02424 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.019715 0.001800 NO RMS Displacement 0.006807 0.001200 NO Predicted change in Energy=-9.297186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RPM6|ZDO|C4H6|DK1814|02-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.505702,-0.510625,-0.001896|H,-1.120417,-1.520 318,-0.009765|H,-2.585236,-0.46831,0.001887|C,1.505808,-0.510502,0.001 891|H,2.585321,-0.467952,-0.001988|H,1.120747,-1.52029,0.009806|C,-0.7 34214,0.579253,0.002518|C,0.734076,0.579169,-0.002494|H,-1.185198,1.57 6552,0.010115|H,1.184976,1.57655,-0.01017||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0469139|RMSD=1.686e-009|RMSF=2.230e-005|ZeroPoint=0.07841 6|Thermal=0.0825329|Dipole=-0.0000373,0.028437,-0.000036|DipoleDeriv=- 0.498557,0.0097984,0.000097,-0.0585019,-0.3521242,-0.0000074,-0.000379 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