Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1364. 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 21-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\wlt_exercise 1 _butadiene_MOs_opt.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; -------------------------------- wlt_exercise 1_butadiene_MOs_opt -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 5. 0.0431 0. C 6.43896 0.04307 -0.30471 C 4.18133 -0.97811 -0.25469 C 7.25781 -0.978 -0.05009 H 4.50696 -1.90459 -0.70685 H 3.12388 -0.9586 -0.03546 H 8.3152 -0.95834 -0.26966 H 6.93257 -1.9045 0.40232 H 4.63407 0.96978 0.4512 H 6.8047 0.96979 -0.75607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 estimate D2E/DX2 ! ! R2 R(1,3) 1.3334 estimate D2E/DX2 ! ! R3 R(1,9) 1.0937 estimate D2E/DX2 ! ! R4 R(2,4) 1.3334 estimate D2E/DX2 ! ! R5 R(2,10) 1.0938 estimate D2E/DX2 ! ! R6 R(3,5) 1.0811 estimate D2E/DX2 ! ! R7 R(3,6) 1.0801 estimate D2E/DX2 ! ! R8 R(4,7) 1.0801 estimate D2E/DX2 ! ! R9 R(4,8) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.1295 estimate D2E/DX2 ! ! A2 A(2,1,9) 114.3806 estimate D2E/DX2 ! ! A3 A(3,1,9) 121.4854 estimate D2E/DX2 ! ! A4 A(1,2,4) 124.1421 estimate D2E/DX2 ! ! A5 A(1,2,10) 114.369 estimate D2E/DX2 ! ! A6 A(4,2,10) 121.4845 estimate D2E/DX2 ! ! A7 A(1,3,5) 123.4542 estimate D2E/DX2 ! ! A8 A(1,3,6) 123.2627 estimate D2E/DX2 ! ! A9 A(5,3,6) 113.2818 estimate D2E/DX2 ! ! A10 A(2,4,7) 123.2593 estimate D2E/DX2 ! ! A11 A(2,4,8) 123.4632 estimate D2E/DX2 ! ! A12 A(7,4,8) 113.2762 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -44.5947 estimate D2E/DX2 ! ! D2 D(3,1,2,10) 136.1629 estimate D2E/DX2 ! ! D3 D(9,1,2,4) 136.1708 estimate D2E/DX2 ! ! D4 D(9,1,2,10) -43.0716 estimate D2E/DX2 ! ! D5 D(2,1,3,5) 0.2952 estimate D2E/DX2 ! ! D6 D(2,1,3,6) -179.2619 estimate D2E/DX2 ! ! D7 D(9,1,3,5) 179.4776 estimate D2E/DX2 ! ! D8 D(9,1,3,6) -0.0795 estimate D2E/DX2 ! ! D9 D(1,2,4,7) -179.277 estimate D2E/DX2 ! ! D10 D(1,2,4,8) 0.2783 estimate D2E/DX2 ! ! D11 D(10,2,4,7) -0.0863 estimate D2E/DX2 ! ! D12 D(10,2,4,8) 179.4691 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 5.000000 0.043103 0.000000 2 6 0 6.438960 0.043071 -0.304708 3 6 0 4.181327 -0.978113 -0.254692 4 6 0 7.257813 -0.978003 -0.050090 5 1 0 4.506964 -1.904592 -0.706845 6 1 0 3.123882 -0.958596 -0.035455 7 1 0 8.315201 -0.958343 -0.269658 8 1 0 6.932570 -1.904504 0.402323 9 1 0 4.634073 0.969779 0.451197 10 1 0 6.804704 0.969786 -0.756074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470868 0.000000 3 C 1.333408 2.478351 0.000000 4 C 2.478485 1.333395 3.083282 0.000000 5 H 2.129843 2.772673 1.081131 2.976082 0.000000 6 H 2.127082 3.473554 1.080109 4.134002 1.805156 7 H 3.473639 2.127049 4.133948 1.080123 3.948315 8 H 2.773060 2.129928 2.976442 1.081140 2.667174 9 H 1.093714 2.165132 2.120741 3.305927 3.101488 10 H 2.165028 1.093755 3.305723 2.120755 3.680228 6 7 8 9 10 6 H 0.000000 7 H 5.196599 0.000000 8 H 3.948733 1.805117 0.000000 9 H 2.497226 4.217581 3.680622 0.000000 10 H 4.217392 2.497175 3.101576 2.483776 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719533 0.543307 0.152382 2 6 0 0.719427 0.543275 -0.152326 3 6 0 -1.538206 -0.477909 -0.102310 4 6 0 1.538280 -0.477799 0.102292 5 1 0 -1.212569 -1.404388 -0.554463 6 1 0 -2.595651 -0.458392 0.116927 7 1 0 2.595668 -0.458139 -0.117276 8 1 0 1.213037 -1.404300 0.554705 9 1 0 -1.085460 1.469983 0.603579 10 1 0 1.085171 1.469990 -0.603692 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5113527 5.5953088 4.6177602 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359720550138 1.026701582455 0.287959743654 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.359519766038 1.026641070435 -0.287854926845 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 -2.906788341470 -0.903116956863 -0.193338384582 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 2.906927650190 -0.902909174184 0.193303361658 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 -2.291423618995 -2.653908543962 -1.047783724745 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 -4.905069791506 -0.866235141956 0.220959503613 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 4.905101386947 -0.865757188380 -0.221620025887 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 2.292307427292 -2.653742316810 1.048240030615 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 -2.051222338502 2.777865446744 1.140598505634 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 2.050675787050 2.777878613306 -1.140813052541 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 70.6114598817 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) = 0.464522716535E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.03432 -0.94200 -0.80280 -0.68314 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53672 -0.47187 -0.43497 -0.41331 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01946 0.06358 0.15996 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94200 -0.80280 -0.68314 -0.61423 1 1 C 1S 0.50838 -0.32405 -0.28407 0.30967 0.00226 2 1PX 0.05419 0.22626 -0.23239 -0.14599 0.29118 3 1PY -0.08929 0.10315 -0.23133 0.13401 -0.30498 4 1PZ -0.03974 0.01371 -0.01216 0.12965 -0.11792 5 2 C 1S 0.50835 0.32408 -0.28409 -0.30965 0.00220 6 1PX -0.05420 0.22631 0.23239 -0.14588 -0.29119 7 1PY -0.08927 -0.10315 -0.23132 -0.13392 -0.30498 8 1PZ 0.03972 0.01370 0.01216 0.12964 0.11801 9 3 C 1S 0.36787 -0.47754 0.37311 -0.22774 -0.04138 10 1PX 0.11686 -0.02854 -0.10601 0.12936 0.34828 11 1PY 0.10339 -0.09706 -0.13110 0.29621 -0.14080 12 1PZ 0.02205 -0.02767 -0.01885 0.11769 -0.09460 13 4 C 1S 0.36781 0.47762 0.37306 0.22777 -0.04131 14 1PX -0.11686 -0.02856 0.10602 0.12951 -0.34813 15 1PY 0.10337 0.09707 -0.13109 -0.29617 -0.14093 16 1PZ -0.02205 -0.02767 0.01885 0.11768 0.09472 17 5 H 1S 0.14541 -0.17413 0.22756 -0.26513 0.14755 18 6 H 1S 0.12217 -0.21092 0.22888 -0.17461 -0.25337 19 7 H 1S 0.12215 0.21095 0.22884 0.17467 -0.25327 20 8 H 1S 0.14537 0.17417 0.22754 0.26514 0.14759 21 9 H 1S 0.18134 -0.13799 -0.19876 0.27764 -0.26564 22 10 H 1S 0.18133 0.13799 -0.19878 -0.27754 -0.26568 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53672 -0.47187 -0.43497 -0.41331 1 1 C 1S 0.00862 0.05357 -0.08174 0.05080 -0.02546 2 1PX -0.31046 -0.04419 -0.06028 0.40078 0.08553 3 1PY -0.30622 -0.24150 -0.20663 -0.14832 -0.32684 4 1PZ -0.00010 -0.24788 -0.25006 -0.11123 0.38964 5 2 C 1S 0.00865 -0.05360 0.08176 0.05075 0.02547 6 1PX 0.31050 -0.04395 -0.06046 -0.40072 0.08562 7 1PY -0.30646 0.24121 0.20651 -0.14843 0.32690 8 1PZ 0.00034 -0.24793 -0.24996 0.11149 0.38962 9 3 C 1S -0.01895 0.01250 0.01534 -0.00805 0.04585 10 1PX 0.15608 0.44842 -0.19248 -0.31087 0.14283 11 1PY 0.40268 0.07191 0.38445 0.11561 -0.06708 12 1PZ 0.16578 -0.15101 0.08615 0.12716 0.42744 13 4 C 1S -0.01893 -0.01252 -0.01534 -0.00803 -0.04584 14 1PX -0.15657 0.44834 -0.19227 0.31089 0.14293 15 1PY 0.40271 -0.07148 -0.38434 0.11579 0.06719 16 1PZ -0.16566 -0.15131 0.08625 -0.12727 0.42743 17 5 H 1S -0.27101 0.09224 -0.31066 -0.21701 -0.04653 18 6 H 1S -0.09509 -0.32546 0.17149 0.27254 -0.01837 19 7 H 1S -0.09535 0.32543 -0.17140 0.27261 0.01834 20 8 H 1S -0.27096 -0.09251 0.31053 -0.21710 0.04654 21 9 H 1S -0.11282 -0.17849 -0.25735 -0.23385 -0.14541 22 10 H 1S -0.11304 0.17839 0.25723 -0.23399 0.14543 11 12 13 14 15 O V V V V Eigenvalues -- -0.35902 0.01946 0.06358 0.15996 0.19576 1 1 C 1S 0.00547 0.00904 -0.00687 0.27191 -0.03591 2 1PX 0.07237 -0.08612 -0.09152 0.57617 -0.04513 3 1PY -0.11080 0.16882 0.21627 -0.02085 -0.35047 4 1PZ 0.41744 -0.41345 -0.49308 -0.12137 -0.20135 5 2 C 1S 0.00549 -0.00904 -0.00684 -0.27190 -0.03611 6 1PX -0.07242 -0.08618 0.09153 0.57614 0.04538 7 1PY -0.11079 -0.16886 0.21633 0.02103 -0.35051 8 1PZ -0.41741 -0.41339 0.49308 -0.12149 0.20135 9 3 C 1S -0.02272 -0.02400 0.03302 -0.00364 -0.08185 10 1PX 0.07042 0.07666 0.10631 0.13601 -0.01745 11 1PY -0.23474 -0.23124 -0.13209 -0.00083 -0.29753 12 1PZ 0.49376 0.48053 0.40997 -0.03059 -0.09045 13 4 C 1S -0.02272 0.02400 0.03302 0.00371 -0.08180 14 1PX -0.07057 0.07676 -0.10642 0.13597 0.01757 15 1PY -0.23486 0.23130 -0.13219 0.00094 -0.29750 16 1PZ -0.49366 0.48044 -0.40995 -0.03069 0.09049 17 5 H 1S 0.00849 -0.00155 0.00264 -0.09529 -0.25154 18 6 H 1S 0.01047 0.00733 -0.01037 0.21654 0.08782 19 7 H 1S 0.01043 -0.00733 -0.01033 -0.21661 0.08772 20 8 H 1S 0.00853 0.00156 0.00261 0.09534 -0.25155 21 9 H 1S 0.06049 0.04693 -0.06014 0.05903 0.39817 22 10 H 1S 0.06054 -0.04696 -0.06014 -0.05920 0.39830 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.24481 0.39097 0.26653 0.04302 -0.23196 2 1PX 0.04818 -0.15175 -0.17593 0.22223 0.20506 3 1PY 0.29892 -0.22511 -0.14633 -0.12015 0.03919 4 1PZ 0.07883 -0.03270 -0.04447 -0.08817 -0.00865 5 2 C 1S -0.24529 -0.39087 0.26624 -0.04257 -0.23192 6 1PX 0.04786 -0.15171 0.17599 0.22252 -0.20499 7 1PY -0.29860 0.22513 -0.14688 0.12026 0.03927 8 1PZ 0.07875 -0.03271 0.04463 -0.08834 0.00863 9 3 C 1S -0.07931 -0.19039 -0.09233 0.17753 0.40739 10 1PX -0.07952 -0.22660 -0.44247 -0.37066 -0.11935 11 1PY 0.18275 -0.36097 -0.12673 0.07823 0.09190 12 1PZ 0.10779 -0.11600 0.04466 0.10372 0.05652 13 4 C 1S 0.07956 0.19042 -0.09220 -0.17751 0.40724 14 1PX -0.08012 -0.22663 0.44252 -0.37064 0.11915 15 1PY -0.18241 0.36086 -0.12700 -0.07880 0.09195 16 1PZ 0.10787 -0.11598 -0.04462 0.10407 -0.05655 17 5 H 1S 0.30246 -0.13354 0.13430 0.08309 -0.15125 18 6 H 1S -0.04492 -0.02373 -0.34982 -0.45972 -0.39287 19 7 H 1S 0.04537 0.02365 -0.34990 0.45978 -0.39260 20 8 H 1S -0.30261 0.13351 0.13383 -0.08355 -0.15117 21 9 H 1S -0.43693 -0.15073 -0.10909 0.14916 0.18358 22 10 H 1S 0.43707 0.15059 -0.10837 -0.14962 0.18343 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17903 -0.01339 2 1PX 0.11245 -0.02078 3 1PY -0.15721 -0.28348 4 1PZ -0.10949 -0.08065 5 2 C 1S -0.17917 0.01322 6 1PX -0.11210 -0.02093 7 1PY -0.15719 0.28334 8 1PZ 0.10946 -0.08059 9 3 C 1S -0.20137 -0.37805 10 1PX -0.07879 -0.06697 11 1PY 0.30174 0.14912 12 1PZ 0.14613 0.06876 13 4 C 1S -0.20186 0.37794 14 1PX 0.07822 -0.06682 15 1PY 0.30184 -0.14889 16 1PZ -0.14615 0.06870 17 5 H 1S 0.42480 0.40859 18 6 H 1S 0.02421 0.16861 19 7 H 1S 0.02493 -0.16865 20 8 H 1S 0.42507 -0.40829 21 9 H 1S 0.27967 0.20756 22 10 H 1S 0.27962 -0.20731 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10587 2 1PX -0.01170 0.97877 3 1PY 0.05839 -0.02666 1.03796 4 1PZ 0.02512 -0.00894 0.03114 0.99011 5 2 C 1S 0.26142 0.46082 -0.02294 -0.10660 1.10587 6 1PX -0.46080 -0.63712 0.02236 0.18308 0.01169 7 1PY -0.02295 -0.02237 0.09255 0.01956 0.05838 8 1PZ 0.10664 0.18316 -0.01955 0.18098 -0.02512 9 3 C 1S 0.32541 -0.30033 -0.39595 -0.09601 -0.00453 10 1PX 0.32336 -0.11382 -0.40485 0.05710 -0.01839 11 1PY 0.38972 -0.39580 -0.19122 -0.39966 0.00050 12 1PZ 0.09268 0.05572 -0.40242 0.79955 0.01515 13 4 C 1S -0.00453 -0.01081 0.00785 0.00458 0.32544 14 1PX 0.01840 0.02878 0.00177 -0.02116 -0.32346 15 1PY 0.00049 -0.00663 -0.01072 0.01216 0.38967 16 1PZ -0.01514 0.00262 -0.03008 -0.01012 -0.09263 17 5 H 1S 0.00429 0.01144 0.01449 0.00339 -0.01916 18 6 H 1S -0.01423 -0.00119 0.00992 0.00282 0.05261 19 7 H 1S 0.05262 0.07811 -0.00600 -0.01770 -0.01423 20 8 H 1S -0.01915 -0.02849 0.00012 0.00393 0.00428 21 9 H 1S 0.56280 -0.27288 0.68022 0.32770 -0.02064 22 10 H 1S -0.02063 -0.02970 0.01342 -0.01624 0.56276 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.02666 1.03795 8 1PZ -0.00895 -0.03116 0.99012 9 3 C 1S 0.01081 0.00785 -0.00458 1.11920 10 1PX 0.02877 -0.00179 -0.02117 -0.03933 1.09648 11 1PY 0.00662 -0.01072 -0.01218 -0.05134 -0.04585 12 1PZ 0.00265 0.03010 -0.01012 -0.00990 -0.02897 13 4 C 1S 0.30038 -0.39592 0.09600 -0.01061 -0.01277 14 1PX -0.11388 0.40500 0.05723 0.01278 0.00769 15 1PY 0.39585 -0.19100 0.39972 0.01821 -0.00469 16 1PZ 0.05581 0.40242 0.79943 0.03165 -0.00007 17 5 H 1S 0.02849 0.00012 -0.00395 0.55355 0.27040 18 6 H 1S -0.07810 -0.00600 0.01772 0.55680 -0.79041 19 7 H 1S 0.00120 0.00991 -0.00282 0.00387 0.00206 20 8 H 1S -0.01144 0.01450 -0.00339 0.00228 0.00958 21 9 H 1S 0.02971 0.01341 0.01622 -0.00798 -0.00464 22 10 H 1S 0.27279 0.68022 -0.32783 0.03268 0.04101 11 12 13 14 15 11 1PY 1.06590 12 1PZ 0.02952 1.04957 13 4 C 1S 0.01820 -0.03164 1.11919 14 1PX 0.00472 -0.00010 0.03933 1.09646 15 1PY 0.04769 -0.09507 -0.05134 0.04585 1.06591 16 1PZ 0.09505 -0.13921 0.00990 -0.02898 -0.02953 17 5 H 1S -0.68619 -0.34068 0.00229 -0.00958 -0.00111 18 6 H 1S 0.04314 0.17553 0.00387 -0.00207 -0.00701 19 7 H 1S -0.00700 0.01000 0.55678 0.79036 0.04326 20 8 H 1S -0.00111 0.00728 0.55356 -0.27015 -0.68620 21 9 H 1S -0.02168 -0.01316 0.03268 -0.04103 0.00358 22 10 H 1S 0.00359 0.07036 -0.00799 0.00465 -0.02168 16 17 18 19 20 16 1PZ 1.04960 17 5 H 1S -0.00728 0.84622 18 6 H 1S -0.01001 -0.00048 0.85116 19 7 H 1S -0.17577 -0.00279 0.00861 0.85116 20 8 H 1S 0.34085 0.01504 -0.00279 -0.00047 0.84622 21 9 H 1S -0.07033 0.08890 -0.02231 -0.01135 0.00639 22 10 H 1S 0.01316 0.00639 -0.01135 -0.02232 0.08891 21 22 21 9 H 1S 0.85876 22 10 H 1S -0.00238 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10587 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99011 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10587 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 0.97876 7 1PY 0.00000 1.03795 8 1PZ 0.00000 0.00000 0.99012 9 3 C 1S 0.00000 0.00000 0.00000 1.11920 10 1PX 0.00000 0.00000 0.00000 0.00000 1.09648 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 1.06590 12 1PZ 0.00000 1.04957 13 4 C 1S 0.00000 0.00000 1.11919 14 1PX 0.00000 0.00000 0.00000 1.09646 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06591 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 1.04960 17 5 H 1S 0.00000 0.84622 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85876 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.10587 2 1PX 0.97877 3 1PY 1.03796 4 1PZ 0.99011 5 2 C 1S 1.10587 6 1PX 0.97876 7 1PY 1.03795 8 1PZ 0.99012 9 3 C 1S 1.11920 10 1PX 1.09648 11 1PY 1.06590 12 1PZ 1.04957 13 4 C 1S 1.11919 14 1PX 1.09646 15 1PY 1.06591 16 1PZ 1.04960 17 5 H 1S 0.84622 18 6 H 1S 0.85116 19 7 H 1S 0.85116 20 8 H 1S 0.84622 21 9 H 1S 0.85876 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112703 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846219 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851157 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 0.851158 0.000000 0.000000 0.000000 8 H 0.000000 0.846217 0.000000 0.000000 9 H 0.000000 0.000000 0.858764 0.000000 10 H 0.000000 0.000000 0.000000 0.858768 Mulliken charges: 1 1 C -0.112715 2 C -0.112703 3 C -0.331143 4 C -0.331156 5 H 0.153781 6 H 0.148843 7 H 0.148842 8 H 0.153783 9 H 0.141236 10 H 0.141232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028521 2 C 0.028528 3 C -0.028519 4 C -0.028530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= -0.0001 Tot= 0.1425 N-N= 7.061145988174D+01 E-N=-1.143432611850D+02 KE=-1.311234886107D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034323 -1.013630 2 O -0.942004 -0.919932 3 O -0.802803 -0.789231 4 O -0.683136 -0.673597 5 O -0.614226 -0.577712 6 O -0.544810 -0.475384 7 O -0.536724 -0.498296 8 O -0.471871 -0.460886 9 O -0.434974 -0.423337 10 O -0.413310 -0.383731 11 O -0.359021 -0.340440 12 V 0.019457 -0.241439 13 V 0.063580 -0.213483 14 V 0.159960 -0.164507 15 V 0.195761 -0.190137 16 V 0.210839 -0.215660 17 V 0.214470 -0.145257 18 V 0.217533 -0.160804 19 V 0.232869 -0.178406 20 V 0.233339 -0.205532 21 V 0.235901 -0.192320 22 V 0.242630 -0.195000 Total kinetic energy from orbitals=-1.311234886107D+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 0.000069949 -0.000010013 -0.000007758 2 6 -0.000072545 0.000033277 0.000000125 3 6 -0.000023287 -0.000013033 0.000004190 4 6 0.000032996 -0.000023190 0.000002585 5 1 -0.000011078 -0.000007647 -0.000012780 6 1 -0.000001506 -0.000001381 0.000004675 7 1 -0.000000878 0.000000485 -0.000001102 8 1 0.000001214 0.000002525 0.000005879 9 1 -0.000003932 0.000016976 -0.000005060 10 1 0.000009066 0.000002003 0.000009247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072545 RMS 0.000022138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043846 RMS 0.000016156 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 --- 0.01151 0.02121 0.02121 0.02970 0.02970 Eigenvalues --- 0.02970 0.02970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34382 0.34387 0.35637 0.35857 0.35858 Eigenvalues --- 0.35979 0.35981 0.58708 0.58711 RFO step: Lambda=-4.34225436D-08 EMin= 1.15130717D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030783 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77954 -0.00003 0.00000 -0.00009 -0.00009 2.77945 R2 2.51978 0.00004 0.00000 0.00007 0.00007 2.51984 R3 2.06682 0.00001 0.00000 0.00004 0.00004 2.06686 R4 2.51975 0.00004 0.00000 0.00006 0.00006 2.51982 R5 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R6 2.04304 0.00001 0.00000 0.00002 0.00002 2.04307 R7 2.04111 0.00000 0.00000 0.00001 0.00001 2.04112 R8 2.04114 0.00000 0.00000 0.00000 0.00000 2.04114 R9 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 A1 2.16647 0.00004 0.00000 0.00020 0.00020 2.16667 A2 1.99632 -0.00003 0.00000 -0.00012 -0.00012 1.99620 A3 2.12032 -0.00002 0.00000 -0.00008 -0.00008 2.12024 A4 2.16669 0.00002 0.00000 0.00008 0.00008 2.16676 A5 1.99611 0.00000 0.00000 0.00001 0.00001 1.99612 A6 2.12030 -0.00002 0.00000 -0.00009 -0.00009 2.12022 A7 2.15468 0.00002 0.00000 0.00011 0.00011 2.15479 A8 2.15134 -0.00001 0.00000 -0.00006 -0.00006 2.15128 A9 1.97714 -0.00001 0.00000 -0.00005 -0.00005 1.97709 A10 2.15128 0.00000 0.00000 -0.00001 -0.00001 2.15127 A11 2.15484 0.00000 0.00000 0.00000 0.00000 2.15484 A12 1.97704 0.00000 0.00000 0.00000 0.00000 1.97705 D1 -0.77832 -0.00001 0.00000 -0.00034 -0.00034 -0.77866 D2 2.37649 0.00000 0.00000 0.00000 0.00000 2.37649 D3 2.37663 0.00000 0.00000 -0.00013 -0.00013 2.37650 D4 -0.75174 0.00000 0.00000 0.00020 0.00020 -0.75154 D5 0.00515 -0.00001 0.00000 -0.00020 -0.00020 0.00495 D6 -3.12871 0.00000 0.00000 -0.00002 -0.00002 -3.12873 D7 3.13247 -0.00001 0.00000 -0.00042 -0.00042 3.13206 D8 -0.00139 -0.00001 0.00000 -0.00024 -0.00024 -0.00163 D9 -3.12897 0.00000 0.00000 0.00015 0.00015 -3.12882 D10 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00485 D11 -0.00151 0.00000 0.00000 -0.00021 -0.00021 -0.00171 D12 3.13233 -0.00001 0.00000 -0.00036 -0.00036 3.13196 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-2.171154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0801 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.1295 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.3806 -DE/DX = 0.0 ! ! A3 A(3,1,9) 121.4854 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.1421 -DE/DX = 0.0 ! ! A5 A(1,2,10) 114.369 -DE/DX = 0.0 ! ! A6 A(4,2,10) 121.4845 -DE/DX = 0.0 ! ! A7 A(1,3,5) 123.4542 -DE/DX = 0.0 ! ! A8 A(1,3,6) 123.2627 -DE/DX = 0.0 ! ! A9 A(5,3,6) 113.2818 -DE/DX = 0.0 ! ! A10 A(2,4,7) 123.2593 -DE/DX = 0.0 ! ! A11 A(2,4,8) 123.4632 -DE/DX = 0.0 ! ! A12 A(7,4,8) 113.2762 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -44.5947 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 136.1629 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 136.1708 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -43.0716 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 0.2952 -DE/DX = 0.0 ! ! D6 D(2,1,3,6) -179.2619 -DE/DX = 0.0 ! ! D7 D(9,1,3,5) 179.4776 -DE/DX = 0.0 ! ! D8 D(9,1,3,6) -0.0795 -DE/DX = 0.0 ! ! D9 D(1,2,4,7) -179.277 -DE/DX = 0.0 ! ! D10 D(1,2,4,8) 0.2783 -DE/DX = 0.0 ! ! D11 D(10,2,4,7) -0.0863 -DE/DX = 0.0 ! ! D12 D(10,2,4,8) 179.4691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.000000 0.043103 0.000000 2 6 0 6.438960 0.043071 -0.304708 3 6 0 4.181327 -0.978113 -0.254692 4 6 0 7.257813 -0.978003 -0.050090 5 1 0 4.506964 -1.904592 -0.706845 6 1 0 3.123882 -0.958596 -0.035455 7 1 0 8.315201 -0.958343 -0.269658 8 1 0 6.932570 -1.904504 0.402323 9 1 0 4.634073 0.969779 0.451197 10 1 0 6.804704 0.969786 -0.756074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470868 0.000000 3 C 1.333408 2.478351 0.000000 4 C 2.478485 1.333395 3.083282 0.000000 5 H 2.129843 2.772673 1.081131 2.976082 0.000000 6 H 2.127082 3.473554 1.080109 4.134002 1.805156 7 H 3.473639 2.127049 4.133948 1.080123 3.948315 8 H 2.773060 2.129928 2.976442 1.081140 2.667174 9 H 1.093714 2.165132 2.120741 3.305927 3.101488 10 H 2.165028 1.093755 3.305723 2.120755 3.680228 6 7 8 9 10 6 H 0.000000 7 H 5.196599 0.000000 8 H 3.948733 1.805117 0.000000 9 H 2.497226 4.217581 3.680622 0.000000 10 H 4.217392 2.497175 3.101576 2.483776 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719533 0.543307 0.152382 2 6 0 0.719427 0.543275 -0.152326 3 6 0 -1.538206 -0.477909 -0.102310 4 6 0 1.538280 -0.477799 0.102292 5 1 0 -1.212569 -1.404388 -0.554463 6 1 0 -2.595651 -0.458392 0.116927 7 1 0 2.595668 -0.458139 -0.117276 8 1 0 1.213037 -1.404300 0.554705 9 1 0 -1.085460 1.469983 0.603579 10 1 0 1.085171 1.469990 -0.603692 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5113527 5.5953088 4.6177602 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RPM6|ZDO|C4H6|WLT113|21-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||wlt_exercise 1_butadiene_MOs_opt||0,1|C,5.00000016,0.04310345,0 .|C,6.43896016,0.04307145,-0.304708|C,4.18132716,-0.97811255,-0.254692 |C,7.25781316,-0.97800255,-0.05009|H,4.50696416,-1.90459155,-0.706845| H,3.12388216,-0.95859555,-0.035455|H,8.31520116,-0.95834255,-0.269658| H,6.93257016,-1.90450355,0.402323|H,4.63407316,0.96977945,0.451197|H,6 .80470416,0.96978645,-0.756074||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0464523|RMSD=8.299e-009|RMSF=2.214e-005|Dipole=0.0000167,0.0560543,- 0.0000577|PG=C01 [X(C4H6)]||@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) 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 21 15:07:55 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\wlt_exercise 1_butadiene_MOs_opt.chk" -------------------------------- wlt_exercise 1_butadiene_MOs_opt -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,5.00000016,0.04310345,0. C,0,6.43896016,0.04307145,-0.304708 C,0,4.18132716,-0.97811255,-0.254692 C,0,7.25781316,-0.97800255,-0.05009 H,0,4.50696416,-1.90459155,-0.706845 H,0,3.12388216,-0.95859555,-0.035455 H,0,8.31520116,-0.95834255,-0.269658 H,0,6.93257016,-1.90450355,0.402323 H,0,4.63407316,0.96977945,0.451197 H,0,6.80470416,0.96978645,-0.756074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0801 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.1295 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 114.3806 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 121.4854 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 124.1421 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 114.369 calculate D2E/DX2 analytically ! ! A6 A(4,2,10) 121.4845 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 123.4542 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 123.2627 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 113.2818 calculate D2E/DX2 analytically ! ! A10 A(2,4,7) 123.2593 calculate D2E/DX2 analytically ! ! A11 A(2,4,8) 123.4632 calculate D2E/DX2 analytically ! ! A12 A(7,4,8) 113.2762 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -44.5947 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 136.1629 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,4) 136.1708 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -43.0716 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,5) 0.2952 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,6) -179.2619 calculate D2E/DX2 analytically ! ! D7 D(9,1,3,5) 179.4776 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,6) -0.0795 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,7) -179.277 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,8) 0.2783 calculate D2E/DX2 analytically ! ! D11 D(10,2,4,7) -0.0863 calculate D2E/DX2 analytically ! ! D12 D(10,2,4,8) 179.4691 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 5.000000 0.043103 0.000000 2 6 0 6.438960 0.043071 -0.304708 3 6 0 4.181327 -0.978113 -0.254692 4 6 0 7.257813 -0.978003 -0.050090 5 1 0 4.506964 -1.904592 -0.706845 6 1 0 3.123882 -0.958596 -0.035455 7 1 0 8.315201 -0.958343 -0.269658 8 1 0 6.932570 -1.904504 0.402323 9 1 0 4.634073 0.969779 0.451197 10 1 0 6.804704 0.969786 -0.756074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470868 0.000000 3 C 1.333408 2.478351 0.000000 4 C 2.478485 1.333395 3.083282 0.000000 5 H 2.129843 2.772673 1.081131 2.976082 0.000000 6 H 2.127082 3.473554 1.080109 4.134002 1.805156 7 H 3.473639 2.127049 4.133948 1.080123 3.948315 8 H 2.773060 2.129928 2.976442 1.081140 2.667174 9 H 1.093714 2.165132 2.120741 3.305927 3.101488 10 H 2.165028 1.093755 3.305723 2.120755 3.680228 6 7 8 9 10 6 H 0.000000 7 H 5.196599 0.000000 8 H 3.948733 1.805117 0.000000 9 H 2.497226 4.217581 3.680622 0.000000 10 H 4.217392 2.497175 3.101576 2.483776 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719533 0.543307 0.152382 2 6 0 0.719427 0.543275 -0.152326 3 6 0 -1.538206 -0.477909 -0.102310 4 6 0 1.538280 -0.477799 0.102292 5 1 0 -1.212569 -1.404388 -0.554463 6 1 0 -2.595651 -0.458392 0.116927 7 1 0 2.595668 -0.458139 -0.117276 8 1 0 1.213037 -1.404300 0.554705 9 1 0 -1.085460 1.469983 0.603579 10 1 0 1.085171 1.469990 -0.603692 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5113527 5.5953088 4.6177602 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359720550138 1.026701582455 0.287959743654 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.359519766038 1.026641070435 -0.287854926845 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 -2.906788341470 -0.903116956863 -0.193338384582 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 2.906927650190 -0.902909174184 0.193303361658 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 -2.291423618995 -2.653908543962 -1.047783724745 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 -4.905069791506 -0.866235141956 0.220959503613 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 4.905101386947 -0.865757188380 -0.221620025887 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 2.292307427292 -2.653742316810 1.048240030615 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 -2.051222338502 2.777865446744 1.140598505634 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 2.050675787050 2.777878613306 -1.140813052541 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 70.6114598817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\wlt_exercise 1_butadiene_MOs_opt.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) = 0.464522716535E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=4.16D-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=7.13D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.73D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.87D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.67 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 -- -1.03432 -0.94200 -0.80280 -0.68314 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53672 -0.47187 -0.43497 -0.41331 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01946 0.06358 0.15996 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94200 -0.80280 -0.68314 -0.61423 1 1 C 1S 0.50838 -0.32405 -0.28407 0.30967 0.00226 2 1PX 0.05419 0.22626 -0.23239 -0.14599 0.29118 3 1PY -0.08929 0.10315 -0.23133 0.13401 -0.30498 4 1PZ -0.03974 0.01371 -0.01216 0.12965 -0.11792 5 2 C 1S 0.50835 0.32408 -0.28409 -0.30965 0.00220 6 1PX -0.05420 0.22631 0.23239 -0.14588 -0.29119 7 1PY -0.08927 -0.10315 -0.23132 -0.13392 -0.30498 8 1PZ 0.03972 0.01370 0.01216 0.12964 0.11801 9 3 C 1S 0.36787 -0.47754 0.37311 -0.22774 -0.04138 10 1PX 0.11686 -0.02854 -0.10601 0.12936 0.34828 11 1PY 0.10339 -0.09706 -0.13110 0.29621 -0.14080 12 1PZ 0.02205 -0.02767 -0.01885 0.11769 -0.09460 13 4 C 1S 0.36781 0.47762 0.37306 0.22777 -0.04131 14 1PX -0.11686 -0.02856 0.10602 0.12951 -0.34813 15 1PY 0.10337 0.09707 -0.13109 -0.29617 -0.14093 16 1PZ -0.02205 -0.02767 0.01885 0.11768 0.09472 17 5 H 1S 0.14541 -0.17413 0.22756 -0.26513 0.14755 18 6 H 1S 0.12217 -0.21092 0.22888 -0.17461 -0.25337 19 7 H 1S 0.12215 0.21095 0.22884 0.17467 -0.25327 20 8 H 1S 0.14537 0.17417 0.22754 0.26514 0.14759 21 9 H 1S 0.18134 -0.13799 -0.19876 0.27764 -0.26564 22 10 H 1S 0.18133 0.13799 -0.19878 -0.27754 -0.26568 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53672 -0.47187 -0.43497 -0.41331 1 1 C 1S 0.00862 0.05357 -0.08174 0.05080 -0.02546 2 1PX -0.31046 -0.04419 -0.06028 0.40078 0.08553 3 1PY -0.30622 -0.24150 -0.20663 -0.14832 -0.32684 4 1PZ -0.00010 -0.24788 -0.25006 -0.11123 0.38964 5 2 C 1S 0.00865 -0.05360 0.08176 0.05075 0.02547 6 1PX 0.31050 -0.04395 -0.06046 -0.40072 0.08562 7 1PY -0.30646 0.24121 0.20651 -0.14843 0.32690 8 1PZ 0.00034 -0.24793 -0.24996 0.11149 0.38962 9 3 C 1S -0.01895 0.01250 0.01534 -0.00805 0.04585 10 1PX 0.15608 0.44842 -0.19248 -0.31087 0.14283 11 1PY 0.40268 0.07191 0.38445 0.11561 -0.06708 12 1PZ 0.16578 -0.15101 0.08615 0.12716 0.42744 13 4 C 1S -0.01893 -0.01252 -0.01534 -0.00803 -0.04584 14 1PX -0.15657 0.44834 -0.19227 0.31089 0.14293 15 1PY 0.40271 -0.07148 -0.38434 0.11579 0.06719 16 1PZ -0.16566 -0.15131 0.08625 -0.12727 0.42743 17 5 H 1S -0.27101 0.09224 -0.31066 -0.21701 -0.04653 18 6 H 1S -0.09509 -0.32546 0.17149 0.27254 -0.01837 19 7 H 1S -0.09535 0.32543 -0.17140 0.27261 0.01834 20 8 H 1S -0.27096 -0.09251 0.31053 -0.21710 0.04654 21 9 H 1S -0.11282 -0.17849 -0.25735 -0.23385 -0.14541 22 10 H 1S -0.11304 0.17839 0.25723 -0.23399 0.14543 11 12 13 14 15 O V V V V Eigenvalues -- -0.35902 0.01946 0.06358 0.15996 0.19576 1 1 C 1S 0.00547 0.00904 -0.00687 0.27191 -0.03591 2 1PX 0.07237 -0.08612 -0.09152 0.57617 -0.04513 3 1PY -0.11080 0.16882 0.21627 -0.02085 -0.35047 4 1PZ 0.41744 -0.41345 -0.49308 -0.12137 -0.20135 5 2 C 1S 0.00549 -0.00904 -0.00684 -0.27190 -0.03611 6 1PX -0.07242 -0.08618 0.09153 0.57614 0.04538 7 1PY -0.11079 -0.16886 0.21633 0.02103 -0.35051 8 1PZ -0.41741 -0.41339 0.49308 -0.12149 0.20135 9 3 C 1S -0.02272 -0.02400 0.03302 -0.00364 -0.08185 10 1PX 0.07042 0.07666 0.10631 0.13601 -0.01745 11 1PY -0.23474 -0.23124 -0.13209 -0.00083 -0.29753 12 1PZ 0.49376 0.48053 0.40997 -0.03059 -0.09045 13 4 C 1S -0.02272 0.02400 0.03302 0.00371 -0.08180 14 1PX -0.07057 0.07676 -0.10642 0.13597 0.01757 15 1PY -0.23486 0.23130 -0.13219 0.00094 -0.29750 16 1PZ -0.49366 0.48044 -0.40995 -0.03069 0.09049 17 5 H 1S 0.00849 -0.00155 0.00264 -0.09529 -0.25154 18 6 H 1S 0.01047 0.00733 -0.01037 0.21654 0.08782 19 7 H 1S 0.01043 -0.00733 -0.01033 -0.21661 0.08772 20 8 H 1S 0.00853 0.00156 0.00261 0.09534 -0.25155 21 9 H 1S 0.06049 0.04693 -0.06014 0.05903 0.39817 22 10 H 1S 0.06054 -0.04696 -0.06014 -0.05920 0.39830 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.24481 0.39097 0.26653 0.04301 -0.23196 2 1PX 0.04818 -0.15175 -0.17593 0.22223 0.20506 3 1PY 0.29892 -0.22511 -0.14633 -0.12015 0.03919 4 1PZ 0.07883 -0.03270 -0.04447 -0.08817 -0.00865 5 2 C 1S -0.24529 -0.39087 0.26624 -0.04258 -0.23192 6 1PX 0.04786 -0.15171 0.17599 0.22252 -0.20500 7 1PY -0.29860 0.22513 -0.14688 0.12026 0.03927 8 1PZ 0.07875 -0.03271 0.04463 -0.08834 0.00863 9 3 C 1S -0.07931 -0.19039 -0.09233 0.17753 0.40739 10 1PX -0.07952 -0.22660 -0.44247 -0.37066 -0.11935 11 1PY 0.18275 -0.36097 -0.12673 0.07823 0.09190 12 1PZ 0.10779 -0.11600 0.04466 0.10373 0.05652 13 4 C 1S 0.07956 0.19042 -0.09220 -0.17751 0.40724 14 1PX -0.08012 -0.22663 0.44252 -0.37064 0.11915 15 1PY -0.18241 0.36086 -0.12700 -0.07880 0.09195 16 1PZ 0.10787 -0.11598 -0.04462 0.10407 -0.05655 17 5 H 1S 0.30246 -0.13354 0.13430 0.08309 -0.15125 18 6 H 1S -0.04492 -0.02373 -0.34982 -0.45972 -0.39287 19 7 H 1S 0.04537 0.02365 -0.34990 0.45978 -0.39260 20 8 H 1S -0.30261 0.13351 0.13383 -0.08355 -0.15117 21 9 H 1S -0.43693 -0.15073 -0.10909 0.14916 0.18358 22 10 H 1S 0.43707 0.15059 -0.10837 -0.14962 0.18343 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17903 -0.01339 2 1PX 0.11245 -0.02078 3 1PY -0.15721 -0.28348 4 1PZ -0.10949 -0.08065 5 2 C 1S -0.17917 0.01322 6 1PX -0.11210 -0.02093 7 1PY -0.15719 0.28334 8 1PZ 0.10946 -0.08059 9 3 C 1S -0.20137 -0.37805 10 1PX -0.07879 -0.06697 11 1PY 0.30174 0.14912 12 1PZ 0.14613 0.06876 13 4 C 1S -0.20186 0.37794 14 1PX 0.07822 -0.06682 15 1PY 0.30184 -0.14889 16 1PZ -0.14615 0.06870 17 5 H 1S 0.42480 0.40859 18 6 H 1S 0.02421 0.16861 19 7 H 1S 0.02493 -0.16865 20 8 H 1S 0.42507 -0.40829 21 9 H 1S 0.27967 0.20756 22 10 H 1S 0.27962 -0.20731 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10587 2 1PX -0.01170 0.97877 3 1PY 0.05839 -0.02666 1.03796 4 1PZ 0.02512 -0.00894 0.03114 0.99011 5 2 C 1S 0.26142 0.46082 -0.02294 -0.10660 1.10587 6 1PX -0.46080 -0.63712 0.02236 0.18308 0.01169 7 1PY -0.02295 -0.02237 0.09255 0.01956 0.05838 8 1PZ 0.10664 0.18316 -0.01955 0.18098 -0.02512 9 3 C 1S 0.32541 -0.30033 -0.39595 -0.09601 -0.00453 10 1PX 0.32336 -0.11382 -0.40485 0.05710 -0.01839 11 1PY 0.38972 -0.39580 -0.19122 -0.39966 0.00050 12 1PZ 0.09268 0.05572 -0.40242 0.79955 0.01515 13 4 C 1S -0.00453 -0.01081 0.00785 0.00458 0.32544 14 1PX 0.01840 0.02878 0.00177 -0.02116 -0.32346 15 1PY 0.00049 -0.00663 -0.01072 0.01216 0.38967 16 1PZ -0.01514 0.00262 -0.03008 -0.01012 -0.09263 17 5 H 1S 0.00429 0.01144 0.01449 0.00339 -0.01916 18 6 H 1S -0.01423 -0.00119 0.00992 0.00282 0.05261 19 7 H 1S 0.05262 0.07811 -0.00600 -0.01770 -0.01423 20 8 H 1S -0.01915 -0.02849 0.00012 0.00393 0.00428 21 9 H 1S 0.56280 -0.27288 0.68022 0.32770 -0.02064 22 10 H 1S -0.02063 -0.02970 0.01342 -0.01624 0.56276 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.02666 1.03795 8 1PZ -0.00895 -0.03116 0.99012 9 3 C 1S 0.01081 0.00785 -0.00458 1.11920 10 1PX 0.02877 -0.00179 -0.02117 -0.03933 1.09648 11 1PY 0.00662 -0.01072 -0.01218 -0.05134 -0.04585 12 1PZ 0.00265 0.03010 -0.01012 -0.00990 -0.02897 13 4 C 1S 0.30038 -0.39592 0.09600 -0.01061 -0.01277 14 1PX -0.11388 0.40500 0.05723 0.01278 0.00769 15 1PY 0.39585 -0.19100 0.39972 0.01821 -0.00469 16 1PZ 0.05581 0.40242 0.79943 0.03165 -0.00007 17 5 H 1S 0.02849 0.00012 -0.00395 0.55355 0.27040 18 6 H 1S -0.07810 -0.00600 0.01772 0.55680 -0.79041 19 7 H 1S 0.00120 0.00991 -0.00282 0.00387 0.00206 20 8 H 1S -0.01144 0.01450 -0.00339 0.00228 0.00958 21 9 H 1S 0.02971 0.01341 0.01622 -0.00798 -0.00464 22 10 H 1S 0.27279 0.68022 -0.32783 0.03268 0.04101 11 12 13 14 15 11 1PY 1.06590 12 1PZ 0.02952 1.04957 13 4 C 1S 0.01820 -0.03164 1.11919 14 1PX 0.00472 -0.00010 0.03933 1.09646 15 1PY 0.04769 -0.09507 -0.05134 0.04585 1.06591 16 1PZ 0.09505 -0.13921 0.00990 -0.02898 -0.02953 17 5 H 1S -0.68619 -0.34068 0.00229 -0.00958 -0.00111 18 6 H 1S 0.04314 0.17553 0.00387 -0.00207 -0.00701 19 7 H 1S -0.00700 0.01000 0.55678 0.79036 0.04326 20 8 H 1S -0.00111 0.00728 0.55356 -0.27015 -0.68620 21 9 H 1S -0.02168 -0.01316 0.03268 -0.04103 0.00358 22 10 H 1S 0.00359 0.07036 -0.00799 0.00465 -0.02168 16 17 18 19 20 16 1PZ 1.04960 17 5 H 1S -0.00728 0.84622 18 6 H 1S -0.01001 -0.00048 0.85116 19 7 H 1S -0.17577 -0.00279 0.00861 0.85116 20 8 H 1S 0.34085 0.01504 -0.00279 -0.00047 0.84622 21 9 H 1S -0.07033 0.08890 -0.02231 -0.01135 0.00639 22 10 H 1S 0.01316 0.00639 -0.01135 -0.02232 0.08891 21 22 21 9 H 1S 0.85876 22 10 H 1S -0.00238 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10587 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99011 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10587 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 0.97876 7 1PY 0.00000 1.03795 8 1PZ 0.00000 0.00000 0.99012 9 3 C 1S 0.00000 0.00000 0.00000 1.11920 10 1PX 0.00000 0.00000 0.00000 0.00000 1.09648 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 1.06590 12 1PZ 0.00000 1.04957 13 4 C 1S 0.00000 0.00000 1.11919 14 1PX 0.00000 0.00000 0.00000 1.09646 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06591 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 1.04960 17 5 H 1S 0.00000 0.84622 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85876 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.10587 2 1PX 0.97877 3 1PY 1.03796 4 1PZ 0.99011 5 2 C 1S 1.10587 6 1PX 0.97876 7 1PY 1.03795 8 1PZ 0.99012 9 3 C 1S 1.11920 10 1PX 1.09648 11 1PY 1.06590 12 1PZ 1.04957 13 4 C 1S 1.11919 14 1PX 1.09646 15 1PY 1.06591 16 1PZ 1.04960 17 5 H 1S 0.84622 18 6 H 1S 0.85116 19 7 H 1S 0.85116 20 8 H 1S 0.84622 21 9 H 1S 0.85876 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112703 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846219 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851157 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 0.851158 0.000000 0.000000 0.000000 8 H 0.000000 0.846217 0.000000 0.000000 9 H 0.000000 0.000000 0.858764 0.000000 10 H 0.000000 0.000000 0.000000 0.858768 Mulliken charges: 1 1 C -0.112715 2 C -0.112703 3 C -0.331143 4 C -0.331156 5 H 0.153781 6 H 0.148843 7 H 0.148842 8 H 0.153783 9 H 0.141236 10 H 0.141232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028521 2 C 0.028528 3 C -0.028519 4 C -0.028530 APT charges: 1 1 C -0.085376 2 C -0.085339 3 C -0.427464 4 C -0.427482 5 H 0.168142 6 H 0.195536 7 H 0.195525 8 H 0.168161 9 H 0.149152 10 H 0.149128 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063776 2 C 0.063789 3 C -0.063786 4 C -0.063796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= -0.0001 Tot= 0.1425 N-N= 7.061145988174D+01 E-N=-1.143432611827D+02 KE=-1.311234886201D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034323 -1.013630 2 O -0.942004 -0.919932 3 O -0.802803 -0.789231 4 O -0.683136 -0.673597 5 O -0.614226 -0.577712 6 O -0.544810 -0.475384 7 O -0.536724 -0.498296 8 O -0.471871 -0.460886 9 O -0.434974 -0.423337 10 O -0.413310 -0.383731 11 O -0.359021 -0.340440 12 V 0.019457 -0.241439 13 V 0.063580 -0.213483 14 V 0.159960 -0.164507 15 V 0.195761 -0.190137 16 V 0.210839 -0.215660 17 V 0.214470 -0.145257 18 V 0.217533 -0.160804 19 V 0.232869 -0.178406 20 V 0.233339 -0.205532 21 V 0.235901 -0.192320 22 V 0.242630 -0.195000 Total kinetic energy from orbitals=-1.311234886201D+01 Exact polarizability: 50.185 0.000 36.605 3.204 0.000 11.230 Approx polarizability: 30.358 -0.001 29.170 1.595 0.000 7.190 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 --- -5.8020 -3.4401 -0.9379 0.0750 0.2802 0.6926 Low frequencies --- 77.9111 281.9977 431.3092 Diagonal vibrational polarizability: 1.8280342 2.9929229 5.6196117 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 -- 77.9105 281.9977 431.3092 Red. masses -- 1.6803 2.2350 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1986 0.7314 7.4230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.11 0.02 0.08 0.08 -0.05 0.07 0.07 2 6 0.02 0.06 0.11 -0.02 0.08 -0.08 -0.05 -0.07 0.07 3 6 0.07 -0.06 0.08 0.20 -0.05 -0.02 0.04 0.02 -0.04 4 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 0.04 -0.02 -0.04 5 1 0.17 -0.18 0.39 0.38 0.11 -0.22 0.27 -0.07 0.29 6 1 0.04 -0.05 -0.07 0.22 -0.35 0.07 -0.04 0.02 -0.49 7 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 -0.04 -0.02 -0.49 8 1 -0.17 -0.18 -0.39 -0.38 0.11 0.22 0.27 0.07 0.29 9 1 -0.15 0.17 -0.44 -0.03 -0.04 0.24 -0.12 0.16 -0.20 10 1 0.15 0.17 0.44 0.03 -0.04 -0.24 -0.12 -0.16 -0.20 4 5 6 A A A Frequencies -- 601.7282 675.2090 915.3654 Red. masses -- 1.7108 1.3262 1.5079 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8415 0.5714 4.9987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 2 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 3 6 0.05 0.03 0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 4 6 0.05 -0.03 0.02 -0.02 0.02 0.01 -0.12 -0.01 0.03 5 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 6 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 7 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 8 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 9 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 10 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 7 8 9 A A A Frequencies -- 935.3101 972.9356 1038.6735 Red. masses -- 1.1660 1.3854 1.5461 Frc consts -- 0.6010 0.7727 0.9828 IR Inten -- 28.9694 4.7962 38.7599 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 -0.05 0.05 -0.11 -0.07 0.08 0.00 2 6 0.01 0.02 0.07 0.05 0.05 0.11 -0.07 -0.08 0.00 3 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.03 -0.04 4 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 0.10 0.03 -0.04 5 1 -0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 -0.20 0.09 6 1 0.06 0.03 0.23 -0.03 0.02 -0.08 0.12 0.42 0.20 7 1 0.06 -0.03 0.23 0.03 0.02 0.08 0.12 -0.42 0.20 8 1 -0.15 -0.05 -0.22 0.00 -0.10 -0.20 -0.34 0.20 0.09 9 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 -0.19 -0.08 0.20 10 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 -0.19 0.08 0.20 10 11 12 A A A Frequencies -- 1045.1610 1046.8548 1136.8122 Red. masses -- 1.3421 1.3380 1.6110 Frc consts -- 0.8638 0.8639 1.2266 IR Inten -- 18.1080 134.8131 0.0676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.11 -0.06 -0.09 2 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 -0.11 -0.06 0.09 3 6 0.02 -0.04 0.11 0.03 -0.05 0.10 0.02 0.05 0.02 4 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 -0.02 0.05 -0.02 5 1 -0.09 0.20 -0.46 -0.13 0.17 -0.46 0.27 0.12 0.00 6 1 -0.09 0.18 -0.44 -0.07 0.21 -0.41 0.04 -0.04 0.01 7 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 -0.04 -0.04 -0.01 8 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 -0.27 0.12 0.00 9 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 0.61 0.11 0.00 10 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 -0.61 0.11 0.00 13 14 15 A A A Frequencies -- 1259.2895 1285.8930 1328.6415 Red. masses -- 1.1428 1.3870 1.0873 Frc consts -- 1.0677 1.3513 1.1309 IR Inten -- 0.3137 0.2158 10.9195 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 -0.10 0.05 0.03 0.03 0.03 0.00 2 6 0.04 0.01 -0.03 0.10 0.05 -0.03 0.03 -0.03 0.00 3 6 -0.01 0.05 0.03 0.02 -0.06 -0.02 0.02 0.03 0.01 4 6 -0.01 -0.05 0.03 -0.02 -0.06 0.02 0.02 -0.03 0.01 5 1 0.19 0.12 0.01 -0.33 -0.16 -0.02 -0.46 -0.15 0.04 6 1 0.00 0.05 0.02 -0.01 -0.08 -0.03 -0.03 -0.46 -0.18 7 1 0.00 -0.05 0.02 0.01 -0.08 0.03 -0.03 0.46 -0.18 8 1 0.19 -0.12 0.01 0.33 -0.16 0.02 -0.46 0.15 0.04 9 1 -0.60 -0.28 0.03 0.50 0.29 -0.01 -0.14 -0.04 0.02 10 1 -0.60 0.28 0.03 -0.50 0.29 0.01 -0.14 0.04 0.02 16 17 18 A A A Frequencies -- 1350.4833 1778.5325 1789.4750 Red. masses -- 1.2719 8.4042 9.0913 Frc consts -- 1.3667 15.6629 17.1526 IR Inten -- 24.4836 2.3367 0.9422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 0.27 0.33 0.07 0.37 0.28 0.05 2 6 0.08 0.00 -0.02 0.27 -0.33 0.07 -0.38 0.29 -0.05 3 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 -0.24 -0.28 -0.07 4 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 0.24 -0.29 0.07 5 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 6 1 0.02 0.49 0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 7 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 8 1 -0.43 0.12 0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 9 1 0.09 0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 10 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 19 20 21 A A A Frequencies -- 2721.6025 2723.6340 2746.6181 Red. masses -- 1.0803 1.0833 1.0828 Frc consts -- 4.7148 4.7347 4.8129 IR Inten -- 34.4811 0.0641 73.5878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.04 -0.02 2 6 0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 0.04 -0.02 3 6 -0.04 0.03 0.02 -0.04 0.03 0.02 0.03 -0.02 -0.01 4 6 -0.04 -0.03 0.02 0.04 0.03 -0.02 0.03 0.02 -0.01 5 1 0.11 -0.38 -0.18 0.11 -0.39 -0.19 -0.05 0.21 0.10 6 1 0.38 0.02 -0.07 0.43 0.02 -0.08 -0.29 -0.01 0.05 7 1 0.39 -0.02 -0.07 -0.41 0.02 0.08 -0.30 0.01 0.05 8 1 0.11 0.39 -0.18 -0.10 -0.38 0.18 -0.05 -0.21 0.10 9 1 -0.13 0.32 0.16 -0.12 0.30 0.14 -0.19 0.50 0.24 10 1 -0.13 -0.33 0.16 0.11 0.29 -0.14 -0.19 -0.51 0.25 22 23 24 A A A Frequencies -- 2752.6851 2784.5761 2790.6091 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8454 4.8196 4.8381 IR Inten -- 128.3110 140.8254 74.7705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 4 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 0.03 -0.03 0.01 5 1 0.05 -0.20 -0.09 -0.15 0.42 0.21 -0.15 0.43 0.21 6 1 0.25 0.01 -0.05 0.49 -0.01 -0.10 0.49 -0.01 -0.10 7 1 -0.24 0.01 0.04 0.49 0.01 -0.10 -0.49 -0.01 0.10 8 1 -0.05 -0.20 0.09 -0.15 -0.43 0.21 0.15 0.43 -0.21 9 1 0.21 -0.53 -0.26 -0.01 0.04 0.02 0.00 0.02 0.01 10 1 -0.20 -0.52 0.25 -0.01 -0.04 0.02 0.00 0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 83.89715 322.54541 390.82610 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 -0.00002 Z 0.00661 0.00002 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03238 0.26853 0.22162 Rotational constants (GHZ): 21.51135 5.59531 4.61776 Zero-point vibrational energy 206184.2 (Joules/Mol) 49.27921 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.10 405.73 620.56 865.75 971.47 (Kelvin) 1317.01 1345.70 1399.84 1494.42 1503.75 1506.19 1635.62 1811.83 1850.11 1911.62 1943.04 2558.91 2574.65 3915.77 3918.70 3951.77 3960.49 4006.38 4015.06 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= 0.051313 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.621 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.863 Vibration 1 0.599 1.964 3.943 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249749D-23 -23.602496 -54.346756 Total V=0 0.330651D+13 12.519370 28.826915 Vib (Bot) 0.434395D-35 -35.362116 -81.424280 Vib (Bot) 1 0.264418D+01 0.422291 0.972362 Vib (Bot) 2 0.681065D+00 -0.166812 -0.384098 Vib (Bot) 3 0.403564D+00 -0.394088 -0.907421 Vib (Bot) 4 0.247710D+00 -0.606056 -1.395495 Vib (V=0) 0.575110D+01 0.759751 1.749391 Vib (V=0) 1 0.319104D+01 0.503932 1.160347 Vib (V=0) 2 0.134490D+01 0.128689 0.296317 Vib (V=0) 3 0.114254D+01 0.057873 0.133258 Vib (V=0) 4 0.105800D+01 0.024484 0.056377 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368135D+05 4.566007 10.513620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069949 -0.000010012 -0.000007758 2 6 -0.000072544 0.000033277 0.000000124 3 6 -0.000023287 -0.000013034 0.000004190 4 6 0.000032996 -0.000023190 0.000002586 5 1 -0.000011078 -0.000007647 -0.000012781 6 1 -0.000001506 -0.000001381 0.000004675 7 1 -0.000000879 0.000000485 -0.000001102 8 1 0.000001214 0.000002525 0.000005878 9 1 -0.000003932 0.000016975 -0.000005060 10 1 0.000009066 0.000002003 0.000009247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072544 RMS 0.000022138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043845 RMS 0.000016156 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 0.02714 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10541 0.10952 0.11243 0.13358 0.14021 Eigenvalues --- 0.26894 0.26927 0.27512 0.27648 0.28096 Eigenvalues --- 0.28164 0.42675 0.77728 0.78892 Angle between quadratic step and forces= 66.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036427 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77954 -0.00003 0.00000 -0.00016 -0.00016 2.77938 R2 2.51978 0.00004 0.00000 0.00004 0.00004 2.51982 R3 2.06682 0.00001 0.00000 0.00010 0.00010 2.06692 R4 2.51975 0.00004 0.00000 0.00006 0.00006 2.51982 R5 2.06690 0.00000 0.00000 0.00002 0.00002 2.06692 R6 2.04304 0.00001 0.00000 0.00001 0.00001 2.04305 R7 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R8 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R9 2.04306 0.00000 0.00000 -0.00001 -0.00001 2.04305 A1 2.16647 0.00004 0.00000 0.00033 0.00033 2.16680 A2 1.99632 -0.00003 0.00000 -0.00014 -0.00014 1.99617 A3 2.12032 -0.00002 0.00000 -0.00019 -0.00019 2.12013 A4 2.16669 0.00002 0.00000 0.00011 0.00011 2.16680 A5 1.99611 0.00000 0.00000 0.00006 0.00006 1.99617 A6 2.12030 -0.00002 0.00000 -0.00017 -0.00017 2.12013 A7 2.15468 0.00002 0.00000 0.00014 0.00014 2.15483 A8 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A9 1.97714 -0.00001 0.00000 -0.00006 -0.00006 1.97708 A10 2.15128 0.00000 0.00000 -0.00002 -0.00002 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97704 0.00000 0.00000 0.00003 0.00003 1.97708 D1 -0.77832 -0.00001 0.00000 0.00035 0.00035 -0.77798 D2 2.37649 0.00000 0.00000 0.00061 0.00061 2.37710 D3 2.37663 0.00000 0.00000 0.00047 0.00047 2.37710 D4 -0.75174 0.00000 0.00000 0.00073 0.00073 -0.75101 D5 0.00515 -0.00001 0.00000 -0.00031 -0.00031 0.00484 D6 -3.12871 0.00000 0.00000 -0.00022 -0.00022 -3.12893 D7 3.13247 -0.00001 0.00000 -0.00044 -0.00044 3.13203 D8 -0.00139 -0.00001 0.00000 -0.00035 -0.00035 -0.00174 D9 -3.12897 0.00000 0.00000 0.00004 0.00004 -3.12893 D10 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00484 D11 -0.00151 0.00000 0.00000 -0.00023 -0.00023 -0.00174 D12 3.13233 -0.00001 0.00000 -0.00029 -0.00029 3.13203 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-2.748681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0801 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.1295 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.3806 -DE/DX = 0.0 ! ! A3 A(3,1,9) 121.4854 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.1421 -DE/DX = 0.0 ! ! A5 A(1,2,10) 114.369 -DE/DX = 0.0 ! ! A6 A(4,2,10) 121.4845 -DE/DX = 0.0 ! ! A7 A(1,3,5) 123.4542 -DE/DX = 0.0 ! ! A8 A(1,3,6) 123.2627 -DE/DX = 0.0 ! ! A9 A(5,3,6) 113.2818 -DE/DX = 0.0 ! ! A10 A(2,4,7) 123.2593 -DE/DX = 0.0 ! ! A11 A(2,4,8) 123.4632 -DE/DX = 0.0 ! ! A12 A(7,4,8) 113.2762 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -44.5947 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 136.1629 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 136.1708 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -43.0716 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 0.2952 -DE/DX = 0.0 ! ! D6 D(2,1,3,6) -179.2619 -DE/DX = 0.0 ! ! D7 D(9,1,3,5) 179.4776 -DE/DX = 0.0 ! ! D8 D(9,1,3,6) -0.0795 -DE/DX = 0.0 ! ! D9 D(1,2,4,7) -179.277 -DE/DX = 0.0 ! ! D10 D(1,2,4,8) 0.2783 -DE/DX = 0.0 ! ! D11 D(10,2,4,7) -0.0863 -DE/DX = 0.0 ! ! D12 D(10,2,4,8) 179.4691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RPM6|ZDO|C4H6|WLT113|21-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||wlt_e xercise 1_butadiene_MOs_opt||0,1|C,5.00000016,0.04310345,0.|C,6.438960 16,0.04307145,-0.304708|C,4.18132716,-0.97811255,-0.254692|C,7.2578131 6,-0.97800255,-0.05009|H,4.50696416,-1.90459155,-0.706845|H,3.12388216 ,-0.95859555,-0.035455|H,8.31520116,-0.95834255,-0.269658|H,6.93257016 ,-1.90450355,0.402323|H,4.63407316,0.96977945,0.451197|H,6.80470416,0. 96978645,-0.756074||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RM SD=1.375e-009|RMSF=2.214e-005|ZeroPoint=0.0785314|Thermal=0.0834482|Di pole=0.0000166,0.0560543,-0.0000577|DipoleDeriv=0.0630568,0.0163458,-0 .0055914,-0.0050781,-0.1904558,-0.0144193,-0.0100371,0.0147608,-0.1287 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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 21 15:07:58 2017.