Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9488. 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 16-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\butadi ene.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 0.71933 0.54329 0.15238 C 1.53828 -0.47777 -0.10227 H 2.59557 -0.45813 0.11755 C -0.71947 0.54324 -0.15263 C -1.53813 -0.47794 0.10235 H 1.21311 -1.40394 -0.55546 H -2.59559 -0.45832 -0.11678 H -1.21263 -1.40422 0.555 H -1.08577 1.46995 -0.60329 H 1.08524 1.46973 0.60402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 estimate D2E/DX2 ! ! R2 R(1,4) 1.4708 estimate D2E/DX2 ! ! R3 R(1,10) 1.0937 estimate D2E/DX2 ! ! R4 R(2,3) 1.0801 estimate D2E/DX2 ! ! R5 R(2,6) 1.0812 estimate D2E/DX2 ! ! R6 R(4,5) 1.3334 estimate D2E/DX2 ! ! R7 R(4,9) 1.0936 estimate D2E/DX2 ! ! R8 R(5,7) 1.0801 estimate D2E/DX2 ! ! R9 R(5,8) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,4) 124.1375 estimate D2E/DX2 ! ! A2 A(2,1,10) 121.4677 estimate D2E/DX2 ! ! A3 A(4,1,10) 114.3903 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.2581 estimate D2E/DX2 ! ! A5 A(1,2,6) 123.4552 estimate D2E/DX2 ! ! A6 A(3,2,6) 113.2852 estimate D2E/DX2 ! ! A7 A(1,4,5) 124.1233 estimate D2E/DX2 ! ! A8 A(1,4,9) 114.3987 estimate D2E/DX2 ! ! A9 A(5,4,9) 121.4728 estimate D2E/DX2 ! ! A10 A(4,5,7) 123.2555 estimate D2E/DX2 ! ! A11 A(4,5,8) 123.4599 estimate D2E/DX2 ! ! A12 A(7,5,8) 113.2831 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 179.2801 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -0.2405 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 0.0851 estimate D2E/DX2 ! ! D4 D(10,1,2,6) -179.4355 estimate D2E/DX2 ! ! D5 D(2,1,4,5) 44.6272 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -136.1999 estimate D2E/DX2 ! ! D7 D(10,1,4,5) -136.1266 estimate D2E/DX2 ! ! D8 D(10,1,4,9) 43.0463 estimate D2E/DX2 ! ! D9 D(1,4,5,7) 179.2373 estimate D2E/DX2 ! ! D10 D(1,4,5,8) -0.2913 estimate D2E/DX2 ! ! D11 D(9,4,5,7) 0.1204 estimate D2E/DX2 ! ! D12 D(9,4,5,8) -179.4082 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719331 0.543289 0.152378 2 6 0 1.538283 -0.477771 -0.102269 3 1 0 2.595574 -0.458130 0.117548 4 6 0 -0.719470 0.543242 -0.152629 5 6 0 -1.538132 -0.477940 0.102348 6 1 0 1.213106 -1.403941 -0.555460 7 1 0 -2.595587 -0.458318 -0.116782 8 1 0 -1.212627 -1.404217 0.554995 9 1 0 -1.085773 1.469953 -0.603289 10 1 0 1.085236 1.469731 0.604019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333451 0.000000 3 H 2.127050 1.080079 0.000000 4 C 1.470775 2.478397 3.473508 0.000000 5 C 2.478215 3.083212 4.133782 1.333429 0.000000 6 H 2.129919 1.081163 1.805192 2.772841 2.976491 7 H 3.473377 4.133942 5.196448 2.127022 1.080099 8 H 2.772606 2.976207 3.948270 2.129914 1.081125 9 H 2.165211 3.306104 4.217752 1.093648 2.120575 10 H 1.093691 2.120580 2.496883 2.165147 3.305625 6 7 8 9 10 6 H 0.000000 7 H 3.948770 0.000000 8 H 2.667825 1.805156 0.000000 9 H 3.680544 2.496890 3.101382 0.000000 10 H 3.101408 4.217273 3.679967 2.484124 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 0.719331 0.543289 0.152378 2 6 0 1.538283 -0.477771 -0.102269 3 1 0 2.595574 -0.458130 0.117548 4 6 0 -0.719470 0.543242 -0.152629 5 6 0 -1.538132 -0.477940 0.102348 6 1 0 1.213106 -1.403941 -0.555460 7 1 0 -2.595587 -0.458318 -0.116782 8 1 0 -1.212627 -1.404217 0.554995 9 1 0 -1.085773 1.469953 -0.603289 10 1 0 1.085236 1.469731 0.604019 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5117107 5.5954573 4.6181023 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359338697691 1.026667535241 0.287952780644 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.906933678659 -0.902856472551 -0.193260347712 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 4.904924281424 -0.865740470935 0.222133600538 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 10 - 13 -1.359601359901 1.026578901610 -0.288426974661 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 C5 Shell 5 SP 6 bf 14 - 17 -2.906648577079 -0.903175470030 0.193409763318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.292438056292 -2.653064220770 -1.049667299190 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 -4.904949076183 -0.866095135594 -0.220685961976 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 -2.291533325361 -2.653585492058 1.048788703779 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 -2.051813658390 2.777809064623 -1.140051010399 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 2.050799085997 2.777389289122 1.141430637718 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 70.6120950701 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=887893. 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) = 0.464523318136E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 -- -1.03435 -0.94201 -0.80279 -0.68315 -0.61425 Alpha occ. eigenvalues -- -0.54480 -0.53672 -0.47186 -0.43500 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06357 0.15998 0.19576 0.21085 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23288 0.23335 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03435 -0.94201 -0.80279 -0.68315 -0.61425 1 1 C 1S 0.50835 0.32411 -0.28406 0.30964 0.00219 2 1PX -0.05423 0.22633 0.23240 0.14584 -0.29121 3 1PY -0.08924 -0.10313 -0.23128 0.13393 -0.30497 4 1PZ -0.03973 -0.01369 -0.01215 0.12974 -0.11820 5 2 C 1S 0.36774 0.47763 0.37308 -0.22783 -0.04129 6 1PX -0.11686 -0.02857 0.10604 -0.12952 -0.34807 7 1PY 0.10336 0.09709 -0.13104 0.29607 -0.14091 8 1PZ 0.02203 0.02765 -0.01888 0.11777 -0.09489 9 3 H 1S 0.12213 0.21097 0.22886 -0.17467 -0.25324 10 4 C 1S 0.50842 -0.32400 -0.28406 -0.30964 0.00227 11 1PX 0.05418 0.22629 -0.23236 0.14602 0.29127 12 1PY -0.08927 0.10310 -0.23135 -0.13402 -0.30497 13 1PZ 0.03983 -0.01375 0.01211 0.12966 0.11785 14 5 C 1S 0.36788 -0.47749 0.37316 0.22775 -0.04133 15 1PX 0.11685 -0.02850 -0.10603 -0.12931 0.34819 16 1PY 0.10342 -0.09707 -0.13110 -0.29614 -0.14082 17 1PZ -0.02206 0.02767 0.01889 0.11781 0.09457 18 6 H 1S 0.14534 0.17417 0.22752 -0.26514 0.14762 19 7 H 1S 0.12218 -0.21092 0.22891 0.17457 -0.25329 20 8 H 1S 0.14540 -0.17411 0.22758 0.26515 0.14753 21 9 H 1S 0.18136 -0.13803 -0.19873 -0.27765 -0.26567 22 10 H 1S 0.18134 0.13805 -0.19871 0.27759 -0.26573 6 7 8 9 10 O O O O O Eigenvalues -- -0.54480 -0.53672 -0.47186 -0.43500 -0.41332 1 1 C 1S 0.00862 -0.05367 -0.08173 0.05078 -0.02541 2 1PX 0.31047 -0.04421 0.06047 -0.40062 -0.08588 3 1PY -0.30635 0.24118 -0.20672 -0.14823 -0.32698 4 1PZ -0.00014 0.24796 -0.24989 -0.11163 0.38955 5 2 C 1S -0.01895 -0.01250 0.01535 -0.00806 0.04591 6 1PX -0.15650 0.44838 0.19211 0.31088 -0.14309 7 1PY 0.40253 -0.07171 0.38437 0.11569 -0.06745 8 1PZ 0.16587 0.15138 0.08671 0.12740 0.42728 9 3 H 1S -0.09526 0.32550 0.17135 0.27260 -0.01836 10 4 C 1S 0.00862 0.05359 0.08179 0.05075 0.02529 11 1PX -0.31044 -0.04403 0.06023 0.40078 -0.08545 12 1PY -0.30645 -0.24134 0.20679 -0.14843 0.32664 13 1PZ 0.00015 0.24784 -0.24989 0.11100 0.38987 14 5 C 1S -0.01894 0.01249 -0.01535 -0.00803 -0.04591 15 1PX 0.15632 0.44844 0.19228 -0.31089 -0.14301 16 1PY 0.40264 0.07170 -0.38434 0.11561 0.06749 17 1PZ -0.16595 0.15103 0.08642 -0.12746 0.42737 18 6 H 1S -0.27093 -0.09244 -0.31062 -0.21708 -0.04649 19 7 H 1S -0.09521 -0.32547 -0.17141 0.27260 0.01853 20 8 H 1S -0.27099 0.09239 0.31060 -0.21708 0.04628 21 9 H 1S -0.11292 -0.17835 0.25737 -0.23393 0.14521 22 10 H 1S -0.11288 0.17832 -0.25735 -0.23387 -0.14543 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06357 0.15998 0.19576 1 1 C 1S -0.00547 0.00900 -0.00680 -0.27195 -0.03573 2 1PX 0.07249 0.08633 0.09158 0.57610 0.04558 3 1PY 0.11085 0.16896 0.21644 0.02087 -0.35064 4 1PZ -0.41741 -0.41331 -0.49301 0.12157 -0.20145 5 2 C 1S 0.02264 -0.02392 0.03310 0.00368 -0.08202 6 1PX 0.07081 -0.07694 -0.10657 0.13598 0.01794 7 1PY 0.23515 -0.23155 -0.13239 0.00085 -0.29771 8 1PZ -0.49354 0.48032 0.40982 0.03075 -0.09068 9 3 H 1S -0.01037 0.00731 -0.01033 -0.21656 0.08758 10 4 C 1S -0.00556 -0.00890 -0.00708 0.27190 -0.03585 11 1PX -0.07231 0.08610 -0.09154 0.57618 -0.04519 12 1PY 0.11062 -0.16873 0.21620 -0.02064 -0.35054 13 1PZ 0.41744 -0.41345 0.49313 0.12143 0.20126 14 5 C 1S 0.02271 0.02396 0.03312 -0.00360 -0.08193 15 1PX -0.07037 -0.07662 0.10633 0.13611 -0.01766 16 1PY 0.23502 0.23143 -0.13221 -0.00078 -0.29748 17 1PZ 0.49359 0.48045 -0.40994 0.03053 0.09057 18 6 H 1S -0.00858 -0.00162 0.00253 0.09529 -0.25149 19 7 H 1S -0.01045 -0.00732 -0.01040 0.21657 0.08768 20 8 H 1S -0.00856 0.00163 0.00256 -0.09526 -0.25140 21 9 H 1S -0.06056 -0.04706 -0.05999 0.05897 0.39810 22 10 H 1S -0.06062 0.04702 -0.06015 -0.05908 0.39811 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21446 0.21753 0.23288 0.23335 1 1 C 1S -0.24424 -0.39149 -0.26635 0.04397 -0.23118 2 1PX 0.04820 -0.15150 -0.17611 -0.22127 -0.20595 3 1PY -0.29913 0.22438 0.14650 -0.12045 0.03884 4 1PZ -0.07889 0.03245 0.04446 -0.08837 -0.00893 5 2 C 1S 0.07909 0.19061 0.09230 0.17532 0.40863 6 1PX -0.07946 -0.22683 -0.44241 0.37001 0.12112 7 1PY -0.18327 0.36027 0.12679 0.07810 0.09159 8 1PZ -0.10831 0.11578 -0.04483 0.10383 0.05676 9 3 H 1S 0.04524 0.02373 0.34978 -0.45769 -0.39526 10 4 C 1S 0.24398 0.39155 -0.26641 -0.04146 -0.23178 11 1PX 0.04830 -0.15156 0.17580 -0.22355 0.20355 12 1PY 0.29941 -0.22460 0.14630 0.11991 0.04016 13 1PZ -0.07867 0.03279 -0.04455 -0.08821 0.00781 14 5 C 1S -0.07889 -0.19063 0.09224 -0.17988 0.40688 15 1PX -0.07926 -0.22691 0.44254 0.37112 -0.11710 16 1PY 0.18348 -0.36055 0.12649 -0.07891 0.09068 17 1PZ -0.10828 0.11584 0.04472 0.10405 -0.05552 18 6 H 1S -0.30293 0.13269 -0.13416 0.08424 -0.15171 19 7 H 1S -0.04515 -0.02388 0.34997 0.46178 -0.39034 20 8 H 1S 0.30287 -0.13281 -0.13448 -0.08223 -0.15282 21 9 H 1S -0.43659 -0.15152 0.10902 -0.15041 0.18216 22 10 H 1S 0.43663 0.15170 0.10889 0.14853 0.18369 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.17973 0.01319 2 1PX -0.11268 -0.02090 3 1PY -0.15720 0.28327 4 1PZ -0.10963 0.08065 5 2 C 1S -0.20095 0.37787 6 1PX 0.07854 -0.06677 7 1PY 0.30201 -0.14875 8 1PZ 0.14653 -0.06883 9 3 H 1S 0.02396 -0.16865 10 4 C 1S -0.17969 -0.01354 11 1PX 0.11295 -0.02058 12 1PY -0.15694 -0.28354 13 1PZ 0.10940 0.08068 14 5 C 1S -0.20030 -0.37802 15 1PX -0.07880 -0.06694 16 1PY 0.30187 0.14924 17 1PZ -0.14633 -0.06891 18 6 H 1S 0.42481 -0.40817 19 7 H 1S 0.02343 0.16858 20 8 H 1S 0.42427 0.40870 21 9 H 1S 0.28003 0.20776 22 10 H 1S 0.28021 -0.20727 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.01168 0.97876 3 1PY 0.05838 0.02663 1.03793 4 1PZ 0.02513 0.00894 0.03120 0.99018 5 2 C 1S 0.32538 0.30037 -0.39595 -0.09591 1.11921 6 1PX -0.32346 -0.11386 0.40516 -0.05744 0.03933 7 1PY 0.38962 0.39601 -0.19080 -0.40003 -0.05136 8 1PZ 0.09264 -0.05595 -0.40255 0.79910 -0.00987 9 3 H 1S -0.01424 0.00119 0.00992 0.00280 0.55682 10 4 C 1S 0.26148 -0.46079 -0.02291 -0.10680 -0.00453 11 1PX 0.46085 -0.63701 -0.02231 -0.18336 -0.01081 12 1PY -0.02288 0.02228 0.09258 0.01953 0.00785 13 1PZ 0.10665 -0.18316 -0.01958 0.18097 -0.00458 14 5 C 1S -0.00453 0.01079 0.00784 0.00459 -0.01061 15 1PX -0.01839 0.02875 -0.00181 0.02119 -0.01277 16 1PY 0.00050 0.00659 -0.01075 0.01217 0.01820 17 1PZ -0.01512 -0.00269 -0.03010 -0.01014 0.03162 18 6 H 1S 0.00429 -0.01143 0.01452 0.00335 0.55355 19 7 H 1S 0.05261 -0.07807 -0.00599 -0.01774 0.00387 20 8 H 1S -0.01915 0.02848 0.00011 0.00395 0.00229 21 9 H 1S -0.02064 0.02971 0.01341 -0.01617 0.03270 22 10 H 1S 0.56278 0.27279 0.68008 0.32809 -0.00797 6 7 8 9 10 6 1PX 1.09642 7 1PY 0.04583 1.06589 8 1PZ 0.02901 0.02955 1.04962 9 3 H 1S 0.79029 0.04320 0.17599 0.85117 10 4 C 1S 0.01839 0.00049 0.01514 0.05261 1.10585 11 1PX 0.02876 -0.00664 -0.00260 0.07808 -0.01169 12 1PY 0.00177 -0.01073 0.03007 -0.00599 0.05836 13 1PZ 0.02116 -0.01216 -0.01013 0.01770 -0.02520 14 5 C 1S 0.01280 0.01822 -0.03165 0.00387 0.32538 15 1PX 0.00769 -0.00468 0.00003 0.00206 0.32339 16 1PY 0.00477 0.04780 -0.09511 -0.00700 0.38958 17 1PZ 0.00015 0.09513 -0.13916 -0.00999 -0.09297 18 6 H 1S -0.27007 -0.68600 -0.34132 -0.00049 -0.01915 19 7 H 1S -0.00207 -0.00701 0.01002 0.00860 -0.01423 20 8 H 1S -0.00958 -0.00111 0.00727 -0.00279 0.00429 21 9 H 1S -0.04107 0.00355 0.07032 -0.01135 0.56281 22 10 H 1S 0.00465 -0.02165 -0.01317 -0.02231 -0.02063 11 12 13 14 15 11 1PX 0.97877 12 1PY -0.02665 1.03795 13 1PZ 0.00893 -0.03116 0.99013 14 5 C 1S -0.30029 -0.39599 0.09603 1.11920 15 1PX -0.11385 -0.40484 -0.05699 -0.03932 1.09647 16 1PY -0.39577 -0.19114 0.40000 -0.05135 -0.04584 17 1PZ -0.05559 0.40244 0.79943 0.00992 0.02900 18 6 H 1S -0.02848 0.00011 -0.00392 0.00229 0.00957 19 7 H 1S -0.00119 0.00992 -0.00280 0.55679 -0.79042 20 8 H 1S 0.01143 0.01452 -0.00337 0.55357 0.27034 21 9 H 1S -0.27305 0.68022 -0.32753 -0.00797 -0.00466 22 10 H 1S -0.02972 0.01340 0.01623 0.03268 0.04102 16 17 18 19 20 16 1PY 1.06592 17 1PZ -0.02948 1.04955 18 6 H 1S -0.00111 -0.00728 0.84622 19 7 H 1S 0.04317 -0.17550 -0.00279 0.85117 20 8 H 1S -0.68609 0.34090 0.01502 -0.00048 0.84621 21 9 H 1S -0.02162 0.01324 0.00639 -0.02231 0.08889 22 10 H 1S 0.00353 -0.07041 0.08889 -0.01135 0.00639 21 22 21 9 H 1S 0.85877 22 10 H 1S -0.00237 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03793 4 1PZ 0.00000 0.00000 0.00000 0.99018 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11921 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09642 7 1PY 0.00000 1.06589 8 1PZ 0.00000 0.00000 1.04962 9 3 H 1S 0.00000 0.00000 0.00000 0.85117 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.10585 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 1PX 0.97877 12 1PY 0.00000 1.03795 13 1PZ 0.00000 0.00000 0.99013 14 5 C 1S 0.00000 0.00000 0.00000 1.11920 15 1PX 0.00000 0.00000 0.00000 0.00000 1.09647 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 1PY 1.06592 17 1PZ 0.00000 1.04955 18 6 H 1S 0.00000 0.00000 0.84622 19 7 H 1S 0.00000 0.00000 0.00000 0.85117 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84621 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 0.85877 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97876 3 1PY 1.03793 4 1PZ 0.99018 5 2 C 1S 1.11921 6 1PX 1.09642 7 1PY 1.06589 8 1PZ 1.04962 9 3 H 1S 0.85117 10 4 C 1S 1.10585 11 1PX 0.97877 12 1PY 1.03795 13 1PZ 0.99013 14 5 C 1S 1.11920 15 1PX 1.09647 16 1PY 1.06592 17 1PZ 1.04955 18 6 H 1S 0.84622 19 7 H 1S 0.85117 20 8 H 1S 0.84621 21 9 H 1S 0.85877 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112717 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331141 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112699 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331142 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846215 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851167 0.000000 0.000000 0.000000 8 H 0.000000 0.846214 0.000000 0.000000 9 H 0.000000 0.000000 0.858768 0.000000 10 H 0.000000 0.000000 0.000000 0.858770 Mulliken charges: 1 1 C -0.112717 2 C -0.331141 3 H 0.148834 4 C -0.112699 5 C -0.331142 6 H 0.153785 7 H 0.148833 8 H 0.153786 9 H 0.141232 10 H 0.141230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028513 2 C -0.028523 4 C 0.028533 5 C -0.028523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.1429 Z= 0.0008 Tot= 0.1429 N-N= 7.061209507009D+01 E-N=-1.143443333635D+02 KE=-1.311242892197D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034345 -1.013649 2 O -0.942010 -0.919938 3 O -0.802792 -0.789220 4 O -0.683153 -0.673619 5 O -0.614251 -0.577729 6 O -0.544795 -0.475365 7 O -0.536724 -0.498297 8 O -0.471863 -0.460873 9 O -0.435003 -0.423358 10 O -0.413319 -0.383736 11 O -0.359006 -0.340430 12 V 0.019447 -0.241445 13 V 0.063573 -0.213486 14 V 0.159984 -0.164477 15 V 0.195759 -0.190069 16 V 0.210849 -0.215489 17 V 0.214464 -0.145424 18 V 0.217534 -0.160857 19 V 0.232878 -0.178406 20 V 0.233348 -0.205627 21 V 0.235907 -0.192227 22 V 0.242624 -0.195008 Total kinetic energy from orbitals=-1.311242892197D+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 0.000032017 -0.000045157 -0.000026289 2 6 -0.000022084 0.000018681 -0.000045933 3 1 0.000014323 -0.000008836 0.000010662 4 6 -0.000001716 -0.000017837 0.000094037 5 6 -0.000025724 0.000002936 0.000011845 6 1 0.000010389 -0.000000948 0.000019728 7 1 -0.000008889 -0.000012004 -0.000012696 8 1 -0.000001832 -0.000015210 -0.000012466 9 1 0.000014715 0.000039230 -0.000047457 10 1 -0.000011200 0.000039145 0.000008569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094037 RMS 0.000028334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054344 RMS 0.000022783 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 --- 0.01153 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34390 0.34394 0.35648 0.35854 0.35859 Eigenvalues --- 0.35982 0.35985 0.58698 0.58703 RFO step: Lambda=-1.79709061D-07 EMin= 1.15254345D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039328 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51986 0.00000 0.00000 0.00000 0.00000 2.51985 R2 2.77936 0.00002 0.00000 0.00004 0.00004 2.77941 R3 2.06678 0.00003 0.00000 0.00010 0.00010 2.06687 R4 2.04105 0.00002 0.00000 0.00004 0.00004 2.04110 R5 2.04310 -0.00001 0.00000 -0.00003 -0.00003 2.04307 R6 2.51982 0.00004 0.00000 0.00007 0.00007 2.51988 R7 2.06670 0.00005 0.00000 0.00014 0.00014 2.06683 R8 2.04109 0.00001 0.00000 0.00003 0.00003 2.04112 R9 2.04303 0.00001 0.00000 0.00002 0.00002 2.04305 A1 2.16661 0.00003 0.00000 0.00012 0.00012 2.16673 A2 2.12001 0.00001 0.00000 0.00010 0.00010 2.12011 A3 1.99649 -0.00004 0.00000 -0.00022 -0.00022 1.99627 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15470 0.00001 0.00000 0.00007 0.00007 2.15477 A6 1.97720 -0.00001 0.00000 -0.00007 -0.00007 1.97713 A7 2.16636 0.00005 0.00000 0.00025 0.00025 2.16661 A8 1.99663 -0.00005 0.00000 -0.00029 -0.00029 1.99634 A9 2.12010 0.00000 0.00000 0.00006 0.00006 2.12016 A10 2.15121 0.00000 0.00000 0.00003 0.00003 2.15125 A11 2.15478 0.00001 0.00000 0.00004 0.00004 2.15482 A12 1.97716 -0.00001 0.00000 -0.00006 -0.00006 1.97710 D1 3.12903 0.00001 0.00000 0.00014 0.00014 3.12917 D2 -0.00420 -0.00002 0.00000 -0.00062 -0.00062 -0.00482 D3 0.00148 0.00001 0.00000 0.00046 0.00046 0.00194 D4 -3.13174 -0.00001 0.00000 -0.00031 -0.00031 -3.13205 D5 0.77889 -0.00001 0.00000 -0.00053 -0.00053 0.77837 D6 -2.37714 0.00002 0.00000 0.00076 0.00076 -2.37638 D7 -2.37586 -0.00002 0.00000 -0.00082 -0.00082 -2.37667 D8 0.75130 0.00001 0.00000 0.00047 0.00047 0.75177 D9 3.12828 0.00003 0.00000 0.00110 0.00110 3.12938 D10 -0.00508 0.00000 0.00000 0.00020 0.00020 -0.00488 D11 0.00210 0.00000 0.00000 -0.00027 -0.00027 0.00183 D12 -3.13126 -0.00003 0.00000 -0.00116 -0.00116 -3.13243 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-8.985785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0801 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0812 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3334 -DE/DX = 0.0 ! ! R7 R(4,9) 1.0936 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 124.1375 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.4677 -DE/DX = 0.0 ! ! A3 A(4,1,10) 114.3903 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2581 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4552 -DE/DX = 0.0 ! ! A6 A(3,2,6) 113.2852 -DE/DX = 0.0 ! ! A7 A(1,4,5) 124.1233 -DE/DX = 0.0001 ! ! A8 A(1,4,9) 114.3987 -DE/DX = -0.0001 ! ! A9 A(5,4,9) 121.4728 -DE/DX = 0.0 ! ! A10 A(4,5,7) 123.2555 -DE/DX = 0.0 ! ! A11 A(4,5,8) 123.4599 -DE/DX = 0.0 ! ! A12 A(7,5,8) 113.2831 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 179.2801 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -0.2405 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0851 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) -179.4355 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 44.6272 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -136.1999 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -136.1266 -DE/DX = 0.0 ! ! D8 D(10,1,4,9) 43.0463 -DE/DX = 0.0 ! ! D9 D(1,4,5,7) 179.2373 -DE/DX = 0.0 ! ! D10 D(1,4,5,8) -0.2913 -DE/DX = 0.0 ! ! D11 D(9,4,5,7) 0.1204 -DE/DX = 0.0 ! ! D12 D(9,4,5,8) -179.4082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719331 0.543289 0.152378 2 6 0 1.538283 -0.477771 -0.102269 3 1 0 2.595574 -0.458130 0.117548 4 6 0 -0.719470 0.543242 -0.152629 5 6 0 -1.538132 -0.477940 0.102348 6 1 0 1.213106 -1.403941 -0.555460 7 1 0 -2.595587 -0.458318 -0.116782 8 1 0 -1.212627 -1.404217 0.554995 9 1 0 -1.085773 1.469953 -0.603289 10 1 0 1.085236 1.469731 0.604019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333451 0.000000 3 H 2.127050 1.080079 0.000000 4 C 1.470775 2.478397 3.473508 0.000000 5 C 2.478215 3.083212 4.133782 1.333429 0.000000 6 H 2.129919 1.081163 1.805192 2.772841 2.976491 7 H 3.473377 4.133942 5.196448 2.127022 1.080099 8 H 2.772606 2.976207 3.948270 2.129914 1.081125 9 H 2.165211 3.306104 4.217752 1.093648 2.120575 10 H 1.093691 2.120580 2.496883 2.165147 3.305625 6 7 8 9 10 6 H 0.000000 7 H 3.948770 0.000000 8 H 2.667825 1.805156 0.000000 9 H 3.680544 2.496890 3.101382 0.000000 10 H 3.101408 4.217273 3.679967 2.484124 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 0.719331 0.543289 0.152378 2 6 0 1.538283 -0.477771 -0.102269 3 1 0 2.595574 -0.458130 0.117548 4 6 0 -0.719470 0.543242 -0.152629 5 6 0 -1.538132 -0.477940 0.102348 6 1 0 1.213106 -1.403941 -0.555460 7 1 0 -2.595587 -0.458318 -0.116782 8 1 0 -1.212627 -1.404217 0.554995 9 1 0 -1.085773 1.469953 -0.603289 10 1 0 1.085236 1.469731 0.604019 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5117107 5.5954573 4.6181023 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C4H6|NW1315|16-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,0.71933106,0.54328906,0.15237805|C,1 .53828305,-0.47777107,-0.10226897|H,2.59557414,-0.45813013,0.11754804| C,-0.71947005,0.54324216,-0.15262898|C,-1.53813218,-0.47793987,0.10234 804|H,1.21310597,-1.40394112,-0.55546001|H,-2.59558726,-0.4583178,-0.1 1678198|H,-1.21262721,-1.40421696,0.55499508|H,-1.08577302,1.46995325, -0.60328901|H,1.08523614,1.46973111,0.60401908||Version=EM64W-G09RevD. 01|State=1-A|HF=0.0464523|RMSD=7.616e-009|RMSF=2.833e-005|Dipole=-0.00 01006,0.0562068,0.000299|PG=C01 [X(C4H6)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON 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 Fri Mar 16 12:04:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.71933106,0.54328906,0.15237805 C,0,1.53828305,-0.47777107,-0.10226897 H,0,2.59557414,-0.45813013,0.11754804 C,0,-0.71947005,0.54324216,-0.15262898 C,0,-1.53813218,-0.47793987,0.10234804 H,0,1.21310597,-1.40394112,-0.55546001 H,0,-2.59558726,-0.4583178,-0.11678198 H,0,-1.21262721,-1.40421696,0.55499508 H,0,-1.08577302,1.46995325,-0.60328901 H,0,1.08523614,1.46973111,0.60401908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0812 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.0936 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 124.1375 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.4677 calculate D2E/DX2 analytically ! ! A3 A(4,1,10) 114.3903 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.2581 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4552 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 113.2852 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 124.1233 calculate D2E/DX2 analytically ! ! A8 A(1,4,9) 114.3987 calculate D2E/DX2 analytically ! ! A9 A(5,4,9) 121.4728 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 123.2555 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 123.4599 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 113.2831 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 179.2801 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -0.2405 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 0.0851 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) -179.4355 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 44.6272 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -136.1999 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -136.1266 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,9) 43.0463 calculate D2E/DX2 analytically ! ! D9 D(1,4,5,7) 179.2373 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,8) -0.2913 calculate D2E/DX2 analytically ! ! D11 D(9,4,5,7) 0.1204 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,8) -179.4082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719331 0.543289 0.152378 2 6 0 1.538283 -0.477771 -0.102269 3 1 0 2.595574 -0.458130 0.117548 4 6 0 -0.719470 0.543242 -0.152629 5 6 0 -1.538132 -0.477940 0.102348 6 1 0 1.213106 -1.403941 -0.555460 7 1 0 -2.595587 -0.458318 -0.116782 8 1 0 -1.212627 -1.404217 0.554995 9 1 0 -1.085773 1.469953 -0.603289 10 1 0 1.085236 1.469731 0.604019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333451 0.000000 3 H 2.127050 1.080079 0.000000 4 C 1.470775 2.478397 3.473508 0.000000 5 C 2.478215 3.083212 4.133782 1.333429 0.000000 6 H 2.129919 1.081163 1.805192 2.772841 2.976491 7 H 3.473377 4.133942 5.196448 2.127022 1.080099 8 H 2.772606 2.976207 3.948270 2.129914 1.081125 9 H 2.165211 3.306104 4.217752 1.093648 2.120575 10 H 1.093691 2.120580 2.496883 2.165147 3.305625 6 7 8 9 10 6 H 0.000000 7 H 3.948770 0.000000 8 H 2.667825 1.805156 0.000000 9 H 3.680544 2.496890 3.101382 0.000000 10 H 3.101408 4.217273 3.679967 2.484124 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 0.719331 0.543289 0.152378 2 6 0 1.538283 -0.477771 -0.102269 3 1 0 2.595574 -0.458130 0.117548 4 6 0 -0.719470 0.543242 -0.152629 5 6 0 -1.538132 -0.477940 0.102348 6 1 0 1.213106 -1.403941 -0.555460 7 1 0 -2.595587 -0.458318 -0.116782 8 1 0 -1.212627 -1.404217 0.554995 9 1 0 -1.085773 1.469953 -0.603289 10 1 0 1.085236 1.469731 0.604019 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5117107 5.5954573 4.6181023 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359338697691 1.026667535241 0.287952780644 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.906933678659 -0.902856472551 -0.193260347712 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 4.904924281424 -0.865740470935 0.222133600538 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 10 - 13 -1.359601359901 1.026578901610 -0.288426974661 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 C5 Shell 5 SP 6 bf 14 - 17 -2.906648577079 -0.903175470030 0.193409763318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.292438056292 -2.653064220770 -1.049667299190 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 -4.904949076183 -0.866095135594 -0.220685961976 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 -2.291533325361 -2.653585492058 1.048788703779 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 -2.051813658390 2.777809064623 -1.140051010399 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 2.050799085997 2.777389289122 1.141430637718 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 70.6120950701 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\nw1315\Labs Year 3\Transition States\Exercise 1\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=887893. 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) = 0.464523318136E-01 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.13D-05 Max=2.79D-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=3.44D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=8.90D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03435 -0.94201 -0.80279 -0.68315 -0.61425 Alpha occ. eigenvalues -- -0.54480 -0.53672 -0.47186 -0.43500 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06357 0.15998 0.19576 0.21085 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23288 0.23335 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03435 -0.94201 -0.80279 -0.68315 -0.61425 1 1 C 1S 0.50835 0.32411 -0.28406 0.30964 0.00219 2 1PX -0.05423 0.22633 0.23240 0.14584 -0.29121 3 1PY -0.08924 -0.10313 -0.23128 0.13393 -0.30497 4 1PZ -0.03973 -0.01369 -0.01215 0.12974 -0.11820 5 2 C 1S 0.36774 0.47763 0.37308 -0.22783 -0.04129 6 1PX -0.11686 -0.02857 0.10604 -0.12952 -0.34807 7 1PY 0.10336 0.09709 -0.13104 0.29607 -0.14091 8 1PZ 0.02203 0.02765 -0.01888 0.11777 -0.09489 9 3 H 1S 0.12213 0.21097 0.22886 -0.17467 -0.25324 10 4 C 1S 0.50842 -0.32400 -0.28406 -0.30964 0.00227 11 1PX 0.05418 0.22629 -0.23236 0.14602 0.29127 12 1PY -0.08927 0.10310 -0.23135 -0.13402 -0.30497 13 1PZ 0.03983 -0.01375 0.01211 0.12966 0.11785 14 5 C 1S 0.36788 -0.47749 0.37316 0.22775 -0.04133 15 1PX 0.11685 -0.02850 -0.10603 -0.12931 0.34819 16 1PY 0.10342 -0.09707 -0.13110 -0.29614 -0.14082 17 1PZ -0.02206 0.02767 0.01889 0.11781 0.09457 18 6 H 1S 0.14534 0.17417 0.22752 -0.26514 0.14762 19 7 H 1S 0.12218 -0.21092 0.22891 0.17457 -0.25329 20 8 H 1S 0.14540 -0.17411 0.22758 0.26515 0.14753 21 9 H 1S 0.18136 -0.13803 -0.19873 -0.27765 -0.26567 22 10 H 1S 0.18134 0.13805 -0.19871 0.27759 -0.26573 6 7 8 9 10 O O O O O Eigenvalues -- -0.54480 -0.53672 -0.47186 -0.43500 -0.41332 1 1 C 1S 0.00862 -0.05367 -0.08173 0.05078 -0.02541 2 1PX 0.31047 -0.04421 0.06047 -0.40062 -0.08588 3 1PY -0.30635 0.24118 -0.20672 -0.14823 -0.32698 4 1PZ -0.00014 0.24796 -0.24989 -0.11163 0.38955 5 2 C 1S -0.01895 -0.01250 0.01535 -0.00806 0.04591 6 1PX -0.15650 0.44838 0.19211 0.31088 -0.14309 7 1PY 0.40253 -0.07171 0.38437 0.11569 -0.06745 8 1PZ 0.16587 0.15138 0.08671 0.12740 0.42728 9 3 H 1S -0.09526 0.32550 0.17135 0.27260 -0.01836 10 4 C 1S 0.00862 0.05359 0.08179 0.05075 0.02529 11 1PX -0.31044 -0.04403 0.06023 0.40078 -0.08545 12 1PY -0.30645 -0.24134 0.20679 -0.14843 0.32664 13 1PZ 0.00015 0.24784 -0.24989 0.11100 0.38987 14 5 C 1S -0.01894 0.01249 -0.01535 -0.00803 -0.04591 15 1PX 0.15632 0.44844 0.19228 -0.31089 -0.14301 16 1PY 0.40264 0.07170 -0.38434 0.11561 0.06749 17 1PZ -0.16595 0.15103 0.08642 -0.12746 0.42737 18 6 H 1S -0.27093 -0.09244 -0.31062 -0.21708 -0.04649 19 7 H 1S -0.09521 -0.32547 -0.17141 0.27260 0.01853 20 8 H 1S -0.27099 0.09239 0.31060 -0.21708 0.04628 21 9 H 1S -0.11292 -0.17835 0.25737 -0.23393 0.14521 22 10 H 1S -0.11288 0.17832 -0.25735 -0.23387 -0.14543 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06357 0.15998 0.19576 1 1 C 1S -0.00547 0.00900 -0.00680 -0.27195 -0.03573 2 1PX 0.07249 0.08633 0.09158 0.57610 0.04558 3 1PY 0.11085 0.16896 0.21644 0.02087 -0.35064 4 1PZ -0.41741 -0.41331 -0.49301 0.12157 -0.20145 5 2 C 1S 0.02264 -0.02392 0.03310 0.00368 -0.08202 6 1PX 0.07081 -0.07694 -0.10657 0.13598 0.01794 7 1PY 0.23515 -0.23155 -0.13239 0.00085 -0.29771 8 1PZ -0.49354 0.48032 0.40982 0.03075 -0.09068 9 3 H 1S -0.01037 0.00731 -0.01033 -0.21656 0.08758 10 4 C 1S -0.00556 -0.00890 -0.00708 0.27190 -0.03585 11 1PX -0.07231 0.08610 -0.09154 0.57618 -0.04519 12 1PY 0.11062 -0.16873 0.21620 -0.02064 -0.35054 13 1PZ 0.41744 -0.41345 0.49313 0.12143 0.20126 14 5 C 1S 0.02271 0.02396 0.03312 -0.00360 -0.08193 15 1PX -0.07037 -0.07662 0.10633 0.13611 -0.01766 16 1PY 0.23502 0.23143 -0.13221 -0.00078 -0.29748 17 1PZ 0.49359 0.48045 -0.40994 0.03053 0.09057 18 6 H 1S -0.00858 -0.00162 0.00253 0.09529 -0.25149 19 7 H 1S -0.01045 -0.00732 -0.01040 0.21657 0.08768 20 8 H 1S -0.00856 0.00163 0.00256 -0.09526 -0.25140 21 9 H 1S -0.06056 -0.04706 -0.05999 0.05897 0.39810 22 10 H 1S -0.06062 0.04702 -0.06015 -0.05908 0.39811 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21446 0.21753 0.23288 0.23335 1 1 C 1S -0.24424 -0.39149 -0.26635 0.04397 -0.23118 2 1PX 0.04820 -0.15150 -0.17611 -0.22127 -0.20595 3 1PY -0.29913 0.22438 0.14650 -0.12045 0.03884 4 1PZ -0.07889 0.03245 0.04446 -0.08837 -0.00893 5 2 C 1S 0.07909 0.19061 0.09230 0.17532 0.40863 6 1PX -0.07946 -0.22683 -0.44241 0.37001 0.12112 7 1PY -0.18327 0.36027 0.12679 0.07810 0.09159 8 1PZ -0.10831 0.11578 -0.04483 0.10383 0.05676 9 3 H 1S 0.04524 0.02373 0.34978 -0.45769 -0.39526 10 4 C 1S 0.24398 0.39155 -0.26641 -0.04146 -0.23178 11 1PX 0.04830 -0.15156 0.17580 -0.22355 0.20355 12 1PY 0.29941 -0.22460 0.14630 0.11991 0.04016 13 1PZ -0.07867 0.03279 -0.04455 -0.08821 0.00781 14 5 C 1S -0.07889 -0.19063 0.09224 -0.17988 0.40688 15 1PX -0.07926 -0.22691 0.44254 0.37112 -0.11710 16 1PY 0.18348 -0.36055 0.12649 -0.07891 0.09068 17 1PZ -0.10828 0.11584 0.04472 0.10405 -0.05552 18 6 H 1S -0.30293 0.13269 -0.13416 0.08424 -0.15171 19 7 H 1S -0.04515 -0.02388 0.34997 0.46178 -0.39034 20 8 H 1S 0.30287 -0.13281 -0.13448 -0.08223 -0.15282 21 9 H 1S -0.43659 -0.15152 0.10902 -0.15041 0.18216 22 10 H 1S 0.43663 0.15170 0.10889 0.14853 0.18369 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.17973 0.01319 2 1PX -0.11268 -0.02090 3 1PY -0.15720 0.28327 4 1PZ -0.10963 0.08065 5 2 C 1S -0.20095 0.37787 6 1PX 0.07854 -0.06677 7 1PY 0.30201 -0.14875 8 1PZ 0.14653 -0.06883 9 3 H 1S 0.02396 -0.16865 10 4 C 1S -0.17969 -0.01354 11 1PX 0.11295 -0.02058 12 1PY -0.15694 -0.28354 13 1PZ 0.10940 0.08068 14 5 C 1S -0.20030 -0.37802 15 1PX -0.07880 -0.06694 16 1PY 0.30187 0.14924 17 1PZ -0.14633 -0.06891 18 6 H 1S 0.42481 -0.40817 19 7 H 1S 0.02343 0.16858 20 8 H 1S 0.42427 0.40870 21 9 H 1S 0.28003 0.20776 22 10 H 1S 0.28021 -0.20727 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.01168 0.97876 3 1PY 0.05838 0.02663 1.03793 4 1PZ 0.02513 0.00894 0.03120 0.99018 5 2 C 1S 0.32538 0.30037 -0.39595 -0.09591 1.11921 6 1PX -0.32346 -0.11387 0.40516 -0.05744 0.03933 7 1PY 0.38962 0.39601 -0.19080 -0.40003 -0.05136 8 1PZ 0.09264 -0.05595 -0.40255 0.79910 -0.00987 9 3 H 1S -0.01424 0.00119 0.00992 0.00280 0.55682 10 4 C 1S 0.26148 -0.46079 -0.02291 -0.10680 -0.00453 11 1PX 0.46085 -0.63701 -0.02231 -0.18336 -0.01081 12 1PY -0.02288 0.02228 0.09258 0.01953 0.00785 13 1PZ 0.10665 -0.18316 -0.01958 0.18097 -0.00458 14 5 C 1S -0.00453 0.01079 0.00784 0.00459 -0.01061 15 1PX -0.01839 0.02875 -0.00181 0.02119 -0.01277 16 1PY 0.00050 0.00659 -0.01075 0.01217 0.01820 17 1PZ -0.01512 -0.00269 -0.03010 -0.01014 0.03162 18 6 H 1S 0.00429 -0.01143 0.01452 0.00335 0.55355 19 7 H 1S 0.05261 -0.07807 -0.00599 -0.01774 0.00387 20 8 H 1S -0.01915 0.02848 0.00011 0.00395 0.00229 21 9 H 1S -0.02064 0.02971 0.01341 -0.01617 0.03270 22 10 H 1S 0.56278 0.27279 0.68008 0.32809 -0.00797 6 7 8 9 10 6 1PX 1.09642 7 1PY 0.04583 1.06589 8 1PZ 0.02901 0.02955 1.04962 9 3 H 1S 0.79029 0.04320 0.17599 0.85117 10 4 C 1S 0.01839 0.00049 0.01514 0.05261 1.10585 11 1PX 0.02876 -0.00664 -0.00260 0.07808 -0.01169 12 1PY 0.00177 -0.01073 0.03007 -0.00599 0.05836 13 1PZ 0.02116 -0.01216 -0.01013 0.01770 -0.02520 14 5 C 1S 0.01280 0.01822 -0.03165 0.00387 0.32538 15 1PX 0.00769 -0.00468 0.00003 0.00206 0.32339 16 1PY 0.00477 0.04780 -0.09511 -0.00700 0.38958 17 1PZ 0.00015 0.09513 -0.13916 -0.00999 -0.09297 18 6 H 1S -0.27007 -0.68600 -0.34132 -0.00049 -0.01915 19 7 H 1S -0.00207 -0.00701 0.01002 0.00860 -0.01423 20 8 H 1S -0.00958 -0.00111 0.00727 -0.00279 0.00429 21 9 H 1S -0.04107 0.00355 0.07032 -0.01135 0.56281 22 10 H 1S 0.00465 -0.02165 -0.01317 -0.02231 -0.02063 11 12 13 14 15 11 1PX 0.97877 12 1PY -0.02665 1.03795 13 1PZ 0.00893 -0.03116 0.99013 14 5 C 1S -0.30029 -0.39599 0.09603 1.11920 15 1PX -0.11385 -0.40484 -0.05699 -0.03932 1.09647 16 1PY -0.39577 -0.19114 0.40000 -0.05135 -0.04584 17 1PZ -0.05559 0.40244 0.79943 0.00992 0.02900 18 6 H 1S -0.02848 0.00011 -0.00392 0.00229 0.00957 19 7 H 1S -0.00119 0.00992 -0.00280 0.55679 -0.79042 20 8 H 1S 0.01143 0.01452 -0.00337 0.55357 0.27034 21 9 H 1S -0.27305 0.68022 -0.32753 -0.00797 -0.00466 22 10 H 1S -0.02972 0.01340 0.01623 0.03268 0.04102 16 17 18 19 20 16 1PY 1.06592 17 1PZ -0.02948 1.04955 18 6 H 1S -0.00111 -0.00728 0.84622 19 7 H 1S 0.04317 -0.17550 -0.00279 0.85117 20 8 H 1S -0.68609 0.34090 0.01502 -0.00048 0.84621 21 9 H 1S -0.02162 0.01324 0.00639 -0.02231 0.08889 22 10 H 1S 0.00353 -0.07041 0.08889 -0.01135 0.00639 21 22 21 9 H 1S 0.85877 22 10 H 1S -0.00237 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03793 4 1PZ 0.00000 0.00000 0.00000 0.99018 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11921 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09642 7 1PY 0.00000 1.06589 8 1PZ 0.00000 0.00000 1.04962 9 3 H 1S 0.00000 0.00000 0.00000 0.85117 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.10585 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 1PX 0.97877 12 1PY 0.00000 1.03795 13 1PZ 0.00000 0.00000 0.99013 14 5 C 1S 0.00000 0.00000 0.00000 1.11920 15 1PX 0.00000 0.00000 0.00000 0.00000 1.09647 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 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 1PY 1.06592 17 1PZ 0.00000 1.04955 18 6 H 1S 0.00000 0.00000 0.84622 19 7 H 1S 0.00000 0.00000 0.00000 0.85117 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84621 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 0.85877 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97876 3 1PY 1.03793 4 1PZ 0.99018 5 2 C 1S 1.11921 6 1PX 1.09642 7 1PY 1.06589 8 1PZ 1.04962 9 3 H 1S 0.85117 10 4 C 1S 1.10585 11 1PX 0.97877 12 1PY 1.03795 13 1PZ 0.99013 14 5 C 1S 1.11920 15 1PX 1.09647 16 1PY 1.06592 17 1PZ 1.04955 18 6 H 1S 0.84622 19 7 H 1S 0.85117 20 8 H 1S 0.84621 21 9 H 1S 0.85877 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112717 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331141 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112699 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331142 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846215 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851167 0.000000 0.000000 0.000000 8 H 0.000000 0.846214 0.000000 0.000000 9 H 0.000000 0.000000 0.858768 0.000000 10 H 0.000000 0.000000 0.000000 0.858770 Mulliken charges: 1 1 C -0.112717 2 C -0.331141 3 H 0.148834 4 C -0.112699 5 C -0.331142 6 H 0.153785 7 H 0.148833 8 H 0.153786 9 H 0.141232 10 H 0.141230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028513 2 C -0.028523 4 C 0.028533 5 C -0.028523 APT charges: 1 1 C -0.085415 2 C -0.427422 3 H 0.195516 4 C -0.085395 5 C -0.427432 6 H 0.168158 7 H 0.195524 8 H 0.168146 9 H 0.149170 10 H 0.149131 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063716 2 C -0.063747 4 C 0.063775 5 C -0.063761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.1429 Z= 0.0008 Tot= 0.1429 N-N= 7.061209507009D+01 E-N=-1.143443333598D+02 KE=-1.311242892330D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034345 -1.013649 2 O -0.942010 -0.919938 3 O -0.802792 -0.789220 4 O -0.683153 -0.673619 5 O -0.614251 -0.577729 6 O -0.544795 -0.475365 7 O -0.536724 -0.498297 8 O -0.471863 -0.460873 9 O -0.435003 -0.423358 10 O -0.413319 -0.383736 11 O -0.359006 -0.340430 12 V 0.019447 -0.241445 13 V 0.063573 -0.213486 14 V 0.159984 -0.164477 15 V 0.195759 -0.190069 16 V 0.210849 -0.215489 17 V 0.214464 -0.145424 18 V 0.217534 -0.160857 19 V 0.232878 -0.178406 20 V 0.233348 -0.205627 21 V 0.235907 -0.192227 22 V 0.242624 -0.195008 Total kinetic energy from orbitals=-1.311242892330D+01 Exact polarizability: 50.193 -0.003 36.601 -3.208 -0.002 11.235 Approx polarizability: 30.361 -0.003 29.166 -1.596 -0.002 7.194 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 --- -7.7512 -4.9633 -3.1358 0.0578 0.1636 0.2387 Low frequencies --- 77.6695 281.9918 431.2807 Diagonal vibrational polarizability: 1.8278771 3.0024279 5.6206771 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 -- 77.6687 281.9918 431.2806 Red. masses -- 1.6801 2.2350 1.3832 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1993 0.7319 7.4387 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 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 3 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 4 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 5 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 6 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 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 0.25 -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 -- 601.7360 675.1555 915.4219 Red. masses -- 1.7109 1.3262 1.5074 Frc consts -- 0.3650 0.3562 0.7442 IR Inten -- 1.8426 0.5711 4.9967 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 -0.05 0.03 0.02 -0.02 0.02 0.00 0.12 0.01 0.03 3 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 4 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 5 6 -0.05 -0.03 0.02 0.02 0.02 0.00 -0.12 0.01 -0.03 6 1 -0.26 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.03 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 0.02 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 -- 935.1711 972.7637 1038.6660 Red. masses -- 1.1659 1.3856 1.5459 Frc consts -- 0.6008 0.7725 0.9826 IR Inten -- 28.9851 4.7969 38.7822 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 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 3 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 4 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 5 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 6 1 0.15 0.05 -0.21 0.00 -0.10 0.20 -0.34 0.20 -0.09 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 -- 1045.1451 1046.8328 1136.8672 Red. masses -- 1.3421 1.3381 1.6095 Frc consts -- 0.8638 0.8640 1.2257 IR Inten -- 18.1626 134.6804 0.0661 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 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 3 1 0.09 0.18 -0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 4 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 5 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 6 1 0.09 0.19 -0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 7 1 -0.09 0.18 0.44 0.07 -0.21 -0.41 0.04 -0.04 -0.01 8 1 -0.09 0.20 0.46 0.13 -0.17 -0.46 0.26 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 -- 1259.2366 1285.9195 1328.6400 Red. masses -- 1.1429 1.3876 1.0872 Frc consts -- 1.0677 1.3519 1.1308 IR Inten -- 0.3148 0.2127 10.9184 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 -0.01 -0.05 -0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 3 1 0.00 -0.04 -0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 4 6 0.04 -0.01 0.03 -0.10 0.05 -0.03 0.03 0.03 0.00 5 6 -0.01 0.05 -0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 6 1 0.19 -0.12 -0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 7 1 0.00 0.04 -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 -- 1350.5215 1778.3604 1789.3744 Red. masses -- 1.2725 8.4059 9.0944 Frc consts -- 1.3675 15.6630 17.1564 IR Inten -- 24.4680 2.3370 0.9385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 2 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.28 -0.07 3 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 4 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.38 0.29 -0.05 5 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 6 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 7 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 8 1 -0.42 -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 -- 2721.6881 2723.7057 2746.7875 Red. masses -- 1.0804 1.0834 1.0827 Frc consts -- 4.7154 4.7352 4.8131 IR Inten -- 34.6566 0.0797 73.2862 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 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 3 1 -0.39 0.02 -0.07 0.41 -0.02 0.08 -0.29 0.01 -0.05 4 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 5 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 6 1 -0.11 -0.39 -0.19 0.11 0.38 0.18 -0.05 -0.21 -0.10 7 1 -0.38 -0.02 -0.07 -0.43 -0.02 -0.08 -0.29 -0.01 -0.05 8 1 -0.11 0.38 -0.18 -0.11 0.39 -0.19 -0.05 0.21 -0.10 9 1 0.13 -0.32 0.16 0.12 -0.29 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 -- 2752.8558 2784.5866 2790.6184 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8457 4.8196 4.8381 IR Inten -- 128.4004 141.0395 74.6426 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.03 0.01 3 1 -0.24 0.01 -0.04 0.49 0.01 0.10 0.49 0.01 0.10 4 6 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 6 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 -0.15 -0.42 -0.21 7 1 0.24 0.01 0.05 0.49 -0.01 0.10 -0.49 0.01 -0.10 8 1 0.05 -0.20 0.09 -0.15 0.42 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 -- 83.89575 322.53686 390.79715 X 0.99998 -0.00001 0.00660 Y 0.00001 1.00000 0.00006 Z -0.00660 -0.00006 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03240 0.26854 0.22163 Rotational constants (GHZ): 21.51171 5.59546 4.61810 Zero-point vibrational energy 206182.3 (Joules/Mol) 49.27876 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.75 405.72 620.52 865.76 971.40 (Kelvin) 1317.09 1345.50 1399.59 1494.41 1503.73 1506.16 1635.70 1811.76 1850.15 1911.61 1943.10 2558.66 2574.51 3915.90 3918.80 3952.01 3960.74 4006.39 4015.07 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= 0.051310 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.169 69.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.873 Vibrational 50.587 10.207 7.870 Vibration 1 0.599 1.964 3.949 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 0.250576D-23 -23.601061 -54.343451 Total V=0 0.331496D+13 12.520479 28.829468 Vib (Bot) 0.435858D-35 -35.360655 -81.420916 Vib (Bot) 1 0.265251D+01 0.423657 0.975506 Vib (Bot) 2 0.681081D+00 -0.166801 -0.384074 Vib (Bot) 3 0.403599D+00 -0.394050 -0.907333 Vib (Bot) 4 0.247705D+00 -0.606065 -1.395516 Vib (V=0) 0.576614D+01 0.760885 1.752002 Vib (V=0) 1 0.319922D+01 0.505045 1.162908 Vib (V=0) 2 0.134491D+01 0.128693 0.296326 Vib (V=0) 3 0.114257D+01 0.057882 0.133278 Vib (V=0) 4 0.105799D+01 0.024483 0.056375 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368114D+05 4.565982 10.513562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032018 -0.000045156 -0.000026289 2 6 -0.000022083 0.000018680 -0.000045933 3 1 0.000014323 -0.000008835 0.000010661 4 6 -0.000001717 -0.000017837 0.000094037 5 6 -0.000025725 0.000002936 0.000011846 6 1 0.000010389 -0.000000948 0.000019728 7 1 -0.000008888 -0.000012004 -0.000012697 8 1 -0.000001832 -0.000015210 -0.000012466 9 1 0.000014715 0.000039230 -0.000047458 10 1 -0.000011200 0.000039145 0.000008569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094037 RMS 0.000028334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054344 RMS 0.000022783 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 0.02550 0.02714 Eigenvalues --- 0.04660 0.04744 0.08558 0.08610 0.10478 Eigenvalues --- 0.10543 0.10953 0.11244 0.13359 0.14020 Eigenvalues --- 0.26895 0.26928 0.27516 0.27651 0.28097 Eigenvalues --- 0.28164 0.42690 0.77717 0.78882 Angle between quadratic step and forces= 52.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059697 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51986 0.00000 0.00000 -0.00004 -0.00004 2.51982 R2 2.77936 0.00002 0.00000 0.00002 0.00002 2.77938 R3 2.06678 0.00003 0.00000 0.00015 0.00015 2.06692 R4 2.04105 0.00002 0.00000 0.00007 0.00007 2.04113 R5 2.04310 -0.00001 0.00000 -0.00005 -0.00005 2.04305 R6 2.51982 0.00004 0.00000 0.00000 0.00000 2.51982 R7 2.06670 0.00005 0.00000 0.00023 0.00023 2.06692 R8 2.04109 0.00001 0.00000 0.00004 0.00004 2.04113 R9 2.04303 0.00001 0.00000 0.00002 0.00002 2.04305 A1 2.16661 0.00003 0.00000 0.00019 0.00019 2.16680 A2 2.12001 0.00001 0.00000 0.00012 0.00012 2.12013 A3 1.99649 -0.00004 0.00000 -0.00031 -0.00031 1.99617 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15470 0.00001 0.00000 0.00013 0.00013 2.15483 A6 1.97720 -0.00001 0.00000 -0.00012 -0.00012 1.97708 A7 2.16636 0.00005 0.00000 0.00044 0.00044 2.16680 A8 1.99663 -0.00005 0.00000 -0.00046 -0.00046 1.99617 A9 2.12010 0.00000 0.00000 0.00003 0.00003 2.12013 A10 2.15121 0.00000 0.00000 0.00004 0.00004 2.15126 A11 2.15478 0.00001 0.00000 0.00004 0.00004 2.15483 A12 1.97716 -0.00001 0.00000 -0.00009 -0.00009 1.97708 D1 3.12903 0.00001 0.00000 -0.00010 -0.00010 3.12893 D2 -0.00420 -0.00002 0.00000 -0.00064 -0.00064 -0.00484 D3 0.00148 0.00001 0.00000 0.00025 0.00025 0.00174 D4 -3.13174 -0.00001 0.00000 -0.00029 -0.00029 -3.13203 D5 0.77889 -0.00001 0.00000 -0.00091 -0.00091 0.77798 D6 -2.37714 0.00002 0.00000 0.00004 0.00004 -2.37710 D7 -2.37586 -0.00002 0.00000 -0.00124 -0.00124 -2.37710 D8 0.75130 0.00001 0.00000 -0.00029 -0.00029 0.75101 D9 3.12828 0.00003 0.00000 0.00065 0.00065 3.12893 D10 -0.00508 0.00000 0.00000 0.00024 0.00024 -0.00484 D11 0.00210 0.00000 0.00000 -0.00036 -0.00036 0.00174 D12 -3.13126 -0.00003 0.00000 -0.00077 -0.00077 -3.13203 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001616 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-8.762826D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0801 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0812 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3334 -DE/DX = 0.0 ! ! R7 R(4,9) 1.0936 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 124.1375 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.4677 -DE/DX = 0.0 ! ! A3 A(4,1,10) 114.3903 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2581 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.4552 -DE/DX = 0.0 ! ! A6 A(3,2,6) 113.2852 -DE/DX = 0.0 ! ! A7 A(1,4,5) 124.1233 -DE/DX = 0.0001 ! ! A8 A(1,4,9) 114.3987 -DE/DX = -0.0001 ! ! A9 A(5,4,9) 121.4728 -DE/DX = 0.0 ! ! A10 A(4,5,7) 123.2555 -DE/DX = 0.0 ! ! A11 A(4,5,8) 123.4599 -DE/DX = 0.0 ! ! A12 A(7,5,8) 113.2831 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 179.2801 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -0.2405 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0851 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) -179.4355 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 44.6272 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -136.1999 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -136.1266 -DE/DX = 0.0 ! ! D8 D(10,1,4,9) 43.0463 -DE/DX = 0.0 ! ! D9 D(1,4,5,7) 179.2373 -DE/DX = 0.0 ! ! D10 D(1,4,5,8) -0.2913 -DE/DX = 0.0 ! ! D11 D(9,4,5,7) 0.1204 -DE/DX = 0.0 ! ! D12 D(9,4,5,8) -179.4082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C4H6|NW1315|16-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.71933106,0.54328906,0.15237805|C,1.53828305,-0 .47777107,-0.10226897|H,2.59557414,-0.45813013,0.11754804|C,-0.7194700 5,0.54324216,-0.15262898|C,-1.53813218,-0.47793987,0.10234804|H,1.2131 0597,-1.40394112,-0.55546001|H,-2.59558726,-0.4583178,-0.11678198|H,-1 .21262721,-1.40421696,0.55499508|H,-1.08577302,1.46995325,-0.60328901| H,1.08523614,1.46973111,0.60401908||Version=EM64W-G09RevD.01|State=1-A |HF=0.0464523|RMSD=9.184e-010|RMSF=2.833e-005|ZeroPoint=0.0785307|Ther mal=0.0834481|Dipole=-0.0001006,0.0562068,0.000299|DipoleDeriv=0.06303 64,-0.0163796,0.0054809,0.0050306,-0.190565,-0.014411,0.0099357,0.0146 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THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 12:04:21 2018.