Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4756. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_R2_R EOPT_KINK.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; ------------------- Mpg15_R2_kink_reopt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71945 0.54323 -0.15227 C 0.71945 0.54323 0.15227 H -1.08536 1.47009 -0.60324 H 1.08536 1.47009 0.60324 C 1.53841 -0.47784 -0.10223 H 2.59581 -0.458 0.11724 H 1.21323 -1.40444 -0.55448 C -1.53841 -0.47784 0.10223 H -2.59581 -0.458 -0.11724 H -1.21323 -1.40444 0.55448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 estimate D2E/DX2 ! ! R2 R(1,3) 1.0938 estimate D2E/DX2 ! ! R3 R(1,8) 1.3334 estimate D2E/DX2 ! ! R4 R(2,4) 1.0938 estimate D2E/DX2 ! ! R5 R(2,5) 1.3334 estimate D2E/DX2 ! ! R6 R(5,6) 1.0801 estimate D2E/DX2 ! ! R7 R(5,7) 1.0811 estimate D2E/DX2 ! ! R8 R(8,9) 1.0801 estimate D2E/DX2 ! ! R9 R(8,10) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3721 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.1487 estimate D2E/DX2 ! ! A3 A(3,1,8) 121.4746 estimate D2E/DX2 ! ! A4 A(1,2,4) 114.3721 estimate D2E/DX2 ! ! A5 A(1,2,5) 124.1487 estimate D2E/DX2 ! ! A6 A(4,2,5) 121.4746 estimate D2E/DX2 ! ! A7 A(2,5,6) 123.2579 estimate D2E/DX2 ! ! A8 A(2,5,7) 123.4632 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.2776 estimate D2E/DX2 ! ! A10 A(1,8,9) 123.2579 estimate D2E/DX2 ! ! A11 A(1,8,10) 123.4632 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2776 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 43.0355 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -136.1926 estimate D2E/DX2 ! ! D3 D(8,1,2,4) -136.1925 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 44.5794 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 179.2743 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -0.277 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 0.0988 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -179.4525 estimate D2E/DX2 ! ! D9 D(1,2,5,6) 179.2741 estimate D2E/DX2 ! ! D10 D(1,2,5,7) -0.2769 estimate D2E/DX2 ! ! D11 D(4,2,5,6) 0.0986 estimate D2E/DX2 ! ! D12 D(4,2,5,7) -179.4524 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 -0.719454 0.543230 -0.152269 2 6 0 0.719454 0.543230 0.152269 3 1 0 -1.085363 1.470090 -0.603238 4 1 0 1.085363 1.470090 0.603238 5 6 0 1.538410 -0.477839 -0.102231 6 1 0 2.595812 -0.457999 0.117236 7 1 0 1.213232 -1.404436 -0.554482 8 6 0 -1.538410 -0.477839 0.102232 9 1 0 -2.595812 -0.458000 -0.117237 10 1 0 -1.213232 -1.404436 0.554482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470782 0.000000 3 H 1.093770 2.165000 0.000000 4 H 2.165000 1.093770 2.483473 0.000000 5 C 2.478515 1.333432 3.305998 2.120699 0.000000 6 H 3.473627 2.127065 4.217542 2.497035 1.080120 7 H 2.773167 2.129957 3.680872 3.101542 1.081135 8 C 1.333432 2.478515 2.120700 3.305997 3.083606 9 H 2.127066 3.473627 2.497035 4.217542 4.134297 10 H 2.129957 2.773167 3.101542 3.680872 2.976808 6 7 8 9 10 6 H 0.000000 7 H 1.805125 0.000000 8 C 4.134297 2.976809 0.000000 9 H 5.196916 3.949144 1.080120 0.000000 10 H 3.949145 2.667870 1.081135 1.805125 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 0.719454 0.543230 0.152269 2 6 0 -0.719454 0.543230 -0.152269 3 1 0 1.085363 1.470090 0.603238 4 1 0 -1.085363 1.470090 -0.603238 5 6 0 -1.538410 -0.477839 0.102231 6 1 0 -2.595812 -0.457999 -0.117236 7 1 0 -1.213232 -1.404436 0.554482 8 6 0 1.538410 -0.477839 -0.102232 9 1 0 2.595812 -0.458000 0.117237 10 1 0 1.213232 -1.404436 -0.554482 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5144346 5.5944887 4.6171673 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359570955851 1.026555956034 0.287747023483 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 -1.359571094567 1.026555772319 -0.287746393574 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 2.051038637071 2.778067566278 1.139954927904 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 H4 Shell 4 S 6 bf 10 - 10 -2.051039012463 2.778067289128 -1.139954297995 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 C5 Shell 5 SP 6 bf 11 - 14 -2.907173519084 -0.902985105022 0.193188907245 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 15 - 15 -4.905373713982 -0.865493073551 -0.221543617961 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 16 - 16 -2.292676036340 -2.653999629058 1.047819440569 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 C8 Shell 8 SP 6 bf 17 - 20 2.907173641101 -0.902984712184 -0.193190167063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.905373830934 -0.865494300428 0.221546137595 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 2.292676394967 -2.653999319255 -1.047818810660 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 70.6104183330 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) = 0.464522442720E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 1 1 C 1S 0.50840 -0.32405 -0.28404 0.30965 0.00227 2 1PX -0.05420 -0.22630 0.23244 0.14597 -0.29116 3 1PY -0.08924 0.10313 -0.23131 0.13394 -0.30507 4 1PZ -0.03971 0.01370 -0.01213 0.12955 -0.11791 5 2 C 1S 0.50840 0.32405 -0.28404 -0.30965 0.00227 6 1PX 0.05420 -0.22631 -0.23244 0.14597 0.29116 7 1PY -0.08924 -0.10313 -0.23131 -0.13394 -0.30507 8 1PZ 0.03971 0.01370 0.01213 0.12956 0.11791 9 3 H 1S 0.18136 -0.13800 -0.19873 0.27755 -0.26568 10 4 H 1S 0.18136 0.13800 -0.19873 -0.27755 -0.26568 11 5 C 1S 0.36781 0.47758 0.37312 0.22775 -0.04131 12 1PX 0.11686 0.02857 -0.10602 -0.12951 0.34816 13 1PY 0.10338 0.09706 -0.13104 -0.29623 -0.14091 14 1PZ -0.02204 -0.02765 0.01883 0.11764 0.09464 15 6 H 1S 0.12216 0.21094 0.22886 0.17464 -0.25330 16 7 H 1S 0.14536 0.17416 0.22755 0.26517 0.14755 17 8 C 1S 0.36781 -0.47758 0.37312 -0.22775 -0.04131 18 1PX -0.11686 0.02857 0.10602 -0.12951 -0.34816 19 1PY 0.10338 -0.09706 -0.13104 0.29623 -0.14091 20 1PZ 0.02204 -0.02765 -0.01883 0.11764 -0.09464 21 9 H 1S 0.12216 -0.21094 0.22886 -0.17464 -0.25330 22 10 H 1S 0.14536 -0.17416 0.22756 -0.26517 0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S 0.00865 -0.05359 0.08177 -0.05076 -0.02544 2 1PX 0.31054 -0.04404 -0.06034 0.40071 -0.08553 3 1PY -0.30628 0.24134 0.20670 0.14847 -0.32681 4 1PZ -0.00017 0.24781 0.25008 0.11117 0.38973 5 2 C 1S 0.00865 0.05359 -0.08177 -0.05076 0.02544 6 1PX -0.31054 -0.04404 -0.06034 -0.40071 -0.08553 7 1PY -0.30628 -0.24134 -0.20670 0.14846 0.32681 8 1PZ 0.00017 0.24781 0.25008 -0.11117 0.38973 9 3 H 1S -0.11287 0.17838 0.25738 0.23391 -0.14544 10 4 H 1S -0.11287 -0.17838 -0.25738 0.23391 0.14544 11 5 C 1S -0.01895 0.01252 0.01538 0.00805 -0.04585 12 1PX 0.15642 0.44843 -0.19217 0.31086 -0.14289 13 1PY 0.40269 0.07144 0.38442 -0.11574 0.06710 14 1PZ -0.16567 0.15123 -0.08610 0.12736 0.42740 15 6 H 1S -0.09522 -0.32548 0.17138 -0.27260 0.01835 16 7 H 1S -0.27100 0.09249 -0.31054 0.21706 0.04653 17 8 C 1S -0.01895 -0.01252 -0.01538 0.00805 0.04585 18 1PX -0.15642 0.44843 -0.19217 -0.31086 -0.14289 19 1PY 0.40269 -0.07144 -0.38442 -0.11574 -0.06710 20 1PZ 0.16567 0.15123 -0.08610 -0.12736 0.42740 21 9 H 1S -0.09522 0.32548 -0.17138 -0.27260 -0.01835 22 10 H 1S -0.27100 -0.09249 0.31054 0.21706 -0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S -0.00548 0.00902 0.00688 -0.27190 -0.03601 2 1PX 0.07225 0.08608 -0.09146 0.57613 0.04524 3 1PY 0.11067 0.16874 -0.21620 0.02104 -0.35059 4 1PZ -0.41746 -0.41344 0.49316 0.12137 -0.20128 5 2 C 1S -0.00548 -0.00902 0.00688 0.27190 -0.03601 6 1PX -0.07225 0.08608 0.09146 0.57613 -0.04524 7 1PY 0.11067 -0.16874 -0.21620 -0.02104 -0.35060 8 1PZ 0.41746 -0.41344 -0.49316 0.12137 0.20128 9 3 H 1S -0.06056 0.04697 0.06011 -0.05918 0.39830 10 4 H 1S -0.06056 -0.04697 0.06011 0.05918 0.39830 11 5 C 1S 0.02270 0.02398 -0.03303 -0.00370 -0.08192 12 1PX -0.07056 -0.07671 -0.10636 0.13602 -0.01764 13 1PY 0.23480 0.23124 0.13212 -0.00093 -0.29745 14 1PZ 0.49372 0.48053 0.40994 0.03069 0.09042 15 6 H 1S -0.01038 -0.00734 0.01033 0.21662 0.08778 16 7 H 1S -0.00857 0.00158 -0.00259 -0.09532 -0.25141 17 8 C 1S 0.02270 -0.02398 -0.03303 0.00370 -0.08192 18 1PX 0.07056 -0.07671 0.10636 0.13602 0.01764 19 1PY 0.23481 -0.23124 0.13212 0.00093 -0.29745 20 1PZ -0.49372 0.48053 -0.40994 0.03069 -0.09042 21 9 H 1S -0.01038 0.00734 0.01033 -0.21662 0.08778 22 10 H 1S -0.00857 -0.00158 -0.00259 0.09532 -0.25140 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24522 0.39083 -0.26637 -0.04280 -0.23189 2 1PX 0.04803 0.15178 -0.17599 0.22244 -0.20499 3 1PY -0.29872 -0.22525 0.14657 0.12027 0.03922 4 1PZ -0.07868 -0.03273 0.04455 0.08823 -0.00860 5 2 C 1S 0.24522 -0.39083 -0.26637 0.04284 -0.23188 6 1PX 0.04803 0.15177 0.17599 0.22240 0.20503 7 1PY 0.29872 0.22525 0.14657 -0.12028 0.03920 8 1PZ -0.07868 -0.03273 -0.04455 0.08822 0.00862 9 3 H 1S 0.43705 -0.15047 0.10874 -0.14944 0.18344 10 4 H 1S -0.43705 0.15047 0.10874 0.14940 0.18347 11 5 C 1S -0.07951 0.19042 0.09230 0.17743 0.40737 12 1PX -0.07983 0.22670 0.44252 -0.37061 -0.11927 13 1PY 0.18247 0.36093 0.12672 0.07864 0.09188 14 1PZ -0.10778 -0.11596 0.04471 -0.10392 -0.05649 15 6 H 1S -0.04512 0.02366 0.34984 -0.45967 -0.39279 16 7 H 1S 0.30247 0.13357 -0.13414 0.08340 -0.15131 17 8 C 1S 0.07951 -0.19043 0.09230 -0.17750 0.40733 18 1PX -0.07983 0.22670 -0.44252 -0.37063 0.11921 19 1PY -0.18247 -0.36093 0.12672 -0.07866 0.09186 20 1PZ -0.10778 -0.11596 -0.04472 -0.10393 0.05647 21 9 H 1S 0.04512 -0.02367 0.34985 0.45974 -0.39271 22 10 H 1S -0.30246 -0.13356 -0.13414 -0.08338 -0.15132 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17916 -0.01339 2 1PX -0.11236 0.02092 3 1PY -0.15711 -0.28337 4 1PZ -0.10937 -0.08054 5 2 C 1S -0.17916 0.01339 6 1PX 0.11236 0.02092 7 1PY -0.15711 0.28337 8 1PZ 0.10937 -0.08054 9 3 H 1S 0.27959 0.20742 10 4 H 1S 0.27959 -0.20741 11 5 C 1S -0.20149 0.37800 12 1PX -0.07840 0.06678 13 1PY 0.30194 -0.14906 14 1PZ -0.14616 0.06873 15 6 H 1S 0.02449 -0.16869 16 7 H 1S 0.42496 -0.40845 17 8 C 1S -0.20148 -0.37800 18 1PX 0.07840 0.06678 19 1PY 0.30193 0.14907 20 1PZ 0.14615 0.06873 21 9 H 1S 0.02449 0.16869 22 10 H 1S 0.42496 0.40846 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.01169 0.97876 3 1PY 0.05837 0.02666 1.03798 4 1PZ 0.02512 0.00894 0.03115 0.99012 5 2 C 1S 0.26147 -0.46085 -0.02298 -0.10659 1.10586 6 1PX 0.46085 -0.63709 -0.02241 -0.18305 -0.01169 7 1PY -0.02298 0.02241 0.09257 0.01956 0.05837 8 1PZ 0.10659 -0.18305 -0.01956 0.18110 -0.02512 9 3 H 1S 0.56274 0.27287 0.68032 0.32759 -0.02064 10 4 H 1S -0.02064 0.02969 0.01341 -0.01623 0.56274 11 5 C 1S -0.00453 0.01081 0.00785 0.00458 0.32541 12 1PX -0.01840 0.02878 -0.00177 0.02116 0.32349 13 1PY 0.00050 0.00663 -0.01071 0.01217 0.38963 14 1PZ -0.01514 -0.00265 -0.03009 -0.01011 -0.09261 15 6 H 1S 0.05261 -0.07809 -0.00600 -0.01770 -0.01424 16 7 H 1S -0.01915 0.02848 0.00013 0.00392 0.00428 17 8 C 1S 0.32541 0.30039 -0.39592 -0.09594 -0.00453 18 1PX -0.32349 -0.11399 0.40496 -0.05719 0.01840 19 1PY 0.38963 0.39578 -0.19113 -0.39959 0.00050 20 1PZ 0.09261 -0.05572 -0.40220 0.79961 0.01514 21 9 H 1S -0.01424 0.00119 0.00991 0.00282 0.05261 22 10 H 1S 0.00428 -0.01144 0.01451 0.00338 -0.01915 6 7 8 9 10 6 1PX 0.97876 7 1PY -0.02666 1.03798 8 1PZ 0.00894 -0.03115 0.99012 9 3 H 1S -0.02969 0.01341 0.01623 0.85877 10 4 H 1S -0.27287 0.68032 -0.32759 -0.00239 0.85877 11 5 C 1S -0.30039 -0.39592 0.09594 0.03270 -0.00798 12 1PX -0.11399 -0.40496 -0.05719 0.04104 -0.00465 13 1PY -0.39578 -0.19113 0.39959 0.00360 -0.02167 14 1PZ -0.05572 0.40220 0.79961 -0.07034 0.01317 15 6 H 1S -0.00119 0.00992 -0.00282 -0.01135 -0.02233 16 7 H 1S 0.01144 0.01451 -0.00338 0.00638 0.08890 17 8 C 1S -0.01081 0.00785 -0.00458 -0.00798 0.03270 18 1PX 0.02878 0.00177 0.02116 0.00465 -0.04104 19 1PY -0.00663 -0.01071 -0.01217 -0.02167 0.00360 20 1PZ -0.00265 0.03009 -0.01011 -0.01317 0.07034 21 9 H 1S 0.07809 -0.00600 0.01770 -0.02233 -0.01135 22 10 H 1S -0.02848 0.00013 -0.00392 0.08890 0.00638 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03933 1.09644 13 1PY -0.05134 -0.04587 1.06593 14 1PZ 0.00989 0.02896 -0.02953 1.04956 15 6 H 1S 0.55679 -0.79037 0.04340 -0.17568 0.85116 16 7 H 1S 0.55356 0.27011 -0.68629 0.34070 -0.00047 17 8 C 1S -0.01060 -0.01277 0.01819 0.03163 0.00386 18 1PX 0.01277 0.00768 0.00471 0.00010 -0.00206 19 1PY 0.01819 -0.00471 0.04769 0.09508 -0.00700 20 1PZ -0.03163 0.00010 -0.09508 -0.13933 0.01000 21 9 H 1S 0.00386 0.00206 -0.00700 -0.01000 0.00861 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 -0.00279 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX -0.00958 0.03933 1.09644 19 1PY -0.00111 -0.05134 0.04587 1.06593 20 1PZ 0.00728 -0.00989 0.02896 0.02953 1.04956 21 9 H 1S -0.00279 0.55679 0.79037 0.04340 0.17568 22 10 H 1S 0.01502 0.55356 -0.27011 -0.68629 -0.34070 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99012 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.00000 1.03798 8 1PZ 0.00000 0.00000 0.99012 9 3 H 1S 0.00000 0.00000 0.00000 0.85877 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09644 13 1PY 0.00000 0.00000 1.06593 14 1PZ 0.00000 0.00000 0.00000 1.04956 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03798 8 1PZ 0.99012 9 3 H 1S 0.85877 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09644 13 1PY 1.06593 14 1PZ 1.04956 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04956 21 9 H 1S 0.85116 22 10 H 1S 0.84622 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 4.112717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858772 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331127 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 0.846221 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.851163 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.112717 2 C -0.112717 3 H 0.141228 4 H 0.141228 5 C -0.331127 6 H 0.148837 7 H 0.153779 8 C -0.331127 9 H 0.148837 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028511 2 C 0.028511 5 C -0.028511 8 C -0.028511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061041833300D+01 E-N=-1.143413064940D+02 KE=-1.311229708217D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013614 2 O -0.942008 -0.919937 3 O -0.802819 -0.789240 4 O -0.683121 -0.673577 5 O -0.614224 -0.577709 6 O -0.544816 -0.475384 7 O -0.536713 -0.498301 8 O -0.471849 -0.460861 9 O -0.434986 -0.423350 10 O -0.413325 -0.383746 11 O -0.359000 -0.340429 12 V 0.019438 -0.241451 13 V 0.063593 -0.213472 14 V 0.159981 -0.164500 15 V 0.195745 -0.190145 16 V 0.210839 -0.215680 17 V 0.214464 -0.145231 18 V 0.217529 -0.160812 19 V 0.232869 -0.178395 20 V 0.233338 -0.205543 21 V 0.235898 -0.192309 22 V 0.242625 -0.195012 Total kinetic energy from orbitals=-1.311229708217D+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 -0.000003562 -0.000003660 -0.000000645 2 6 0.000003396 -0.000003481 0.000000812 3 1 -0.000000142 -0.000000263 0.000000453 4 1 0.000000133 -0.000000227 -0.000000462 5 6 -0.000000906 0.000003613 0.000000231 6 1 -0.000000613 0.000000108 0.000000317 7 1 -0.000001286 -0.000000001 0.000000057 8 6 0.000000854 0.000003853 -0.000000698 9 1 0.000000780 0.000000175 -0.000000174 10 1 0.000001345 -0.000000116 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003853 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004971 RMS 0.000001370 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 --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34381 0.34381 0.35647 0.35857 0.35858 Eigenvalues --- 0.35980 0.35980 0.58702 0.58702 RFO step: Lambda= 0.00000000D+00 EMin= 1.15244586D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R2 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R3 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51981 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51981 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A2 2.16680 0.00000 0.00000 -0.00001 -0.00001 2.16680 A3 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A4 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A5 2.16680 0.00000 0.00000 -0.00001 -0.00001 2.16680 A6 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A9 1.97707 0.00000 0.00000 0.00001 0.00001 1.97707 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97707 D1 0.75111 0.00000 0.00000 -0.00002 -0.00002 0.75109 D2 -2.37701 0.00000 0.00000 -0.00001 -0.00001 -2.37702 D3 -2.37701 0.00000 0.00000 -0.00001 -0.00001 -2.37702 D4 0.77806 0.00000 0.00000 0.00000 0.00000 0.77805 D5 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D6 -0.00484 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D7 0.00172 0.00000 0.00000 0.00001 0.00001 0.00174 D8 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D9 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D10 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00485 D11 0.00172 0.00000 0.00000 0.00001 0.00001 0.00174 D12 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-9.027369D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3721 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.1487 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4746 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3721 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.1487 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.4746 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.2579 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.4632 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2776 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2579 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4632 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2776 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 43.0355 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.1926 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -136.1925 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 44.5794 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.2743 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.277 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0988 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.4525 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 179.2741 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.2769 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0986 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -179.4524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719454 0.543230 -0.152269 2 6 0 0.719454 0.543230 0.152269 3 1 0 -1.085363 1.470090 -0.603238 4 1 0 1.085363 1.470090 0.603238 5 6 0 1.538410 -0.477839 -0.102231 6 1 0 2.595812 -0.457999 0.117236 7 1 0 1.213232 -1.404436 -0.554482 8 6 0 -1.538410 -0.477839 0.102232 9 1 0 -2.595812 -0.458000 -0.117237 10 1 0 -1.213232 -1.404436 0.554482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470782 0.000000 3 H 1.093770 2.165000 0.000000 4 H 2.165000 1.093770 2.483473 0.000000 5 C 2.478515 1.333432 3.305998 2.120699 0.000000 6 H 3.473627 2.127065 4.217542 2.497035 1.080120 7 H 2.773167 2.129957 3.680872 3.101542 1.081135 8 C 1.333432 2.478515 2.120700 3.305997 3.083606 9 H 2.127066 3.473627 2.497035 4.217542 4.134297 10 H 2.129957 2.773167 3.101542 3.680872 2.976808 6 7 8 9 10 6 H 0.000000 7 H 1.805125 0.000000 8 C 4.134297 2.976809 0.000000 9 H 5.196916 3.949144 1.080120 0.000000 10 H 3.949145 2.667870 1.081135 1.805125 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 0.719454 0.543230 0.152269 2 6 0 -0.719454 0.543230 -0.152269 3 1 0 1.085363 1.470090 0.603238 4 1 0 -1.085363 1.470090 -0.603238 5 6 0 -1.538410 -0.477839 0.102231 6 1 0 -2.595812 -0.457999 -0.117236 7 1 0 -1.213232 -1.404436 0.554482 8 6 0 1.538410 -0.477839 -0.102232 9 1 0 2.595812 -0.458000 0.117237 10 1 0 1.213232 -1.404436 -0.554482 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5144346 5.5944887 4.6171673 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C4H6|MPG15|23-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Mpg15_R2_kink_reopt||0,1|C,-0.719454,0.54323,-0.152269|C,0.71945 4,0.54323,0.152269|H,-1.085363,1.47009,-0.603238|H,1.085363,1.47009,0. 603238|C,1.53841,-0.477839,-0.102231|H,2.595812,-0.457999,0.117236|H,1 .213232,-1.404436,-0.554482|C,-1.53841,-0.477839,0.102232|H,-2.595812, -0.458,-0.117237|H,-1.213232,-1.404436,0.554482||Version=EM64W-G09RevD .01|State=1-A|HF=0.0464522|RMSD=4.787e-009|RMSF=1.693e-006|Dipole=0.,0 .0561612,-0.0000011|PG=C01 [X(C4H6)]||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:46:04 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\mpg15\Desktop\Transition States\Excercise 1\Mpg15_R2_REOPT_KINK.chk" ------------------- Mpg15_R2_kink_reopt ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.719454,0.54323,-0.152269 C,0,0.719454,0.54323,0.152269 H,0,-1.085363,1.47009,-0.603238 H,0,1.085363,1.47009,0.603238 C,0,1.53841,-0.477839,-0.102231 H,0,2.595812,-0.457999,0.117236 H,0,1.213232,-1.404436,-0.554482 C,0,-1.53841,-0.477839,0.102232 H,0,-2.595812,-0.458,-0.117237 H,0,-1.213232,-1.404436,0.554482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3721 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 124.1487 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.4746 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.3721 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 124.1487 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.4746 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 123.2579 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 123.4632 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2776 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.2579 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.4632 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2776 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 43.0355 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -136.1926 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -136.1925 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) 44.5794 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.2743 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.277 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 0.0988 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -179.4525 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 179.2741 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) -0.2769 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) 0.0986 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,7) -179.4524 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 -0.719454 0.543230 -0.152269 2 6 0 0.719454 0.543230 0.152269 3 1 0 -1.085363 1.470090 -0.603238 4 1 0 1.085363 1.470090 0.603238 5 6 0 1.538410 -0.477839 -0.102231 6 1 0 2.595812 -0.457999 0.117236 7 1 0 1.213232 -1.404436 -0.554482 8 6 0 -1.538410 -0.477839 0.102232 9 1 0 -2.595812 -0.458000 -0.117237 10 1 0 -1.213232 -1.404436 0.554482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470782 0.000000 3 H 1.093770 2.165000 0.000000 4 H 2.165000 1.093770 2.483473 0.000000 5 C 2.478515 1.333432 3.305998 2.120699 0.000000 6 H 3.473627 2.127065 4.217542 2.497035 1.080120 7 H 2.773167 2.129957 3.680872 3.101542 1.081135 8 C 1.333432 2.478515 2.120700 3.305997 3.083606 9 H 2.127066 3.473627 2.497035 4.217542 4.134297 10 H 2.129957 2.773167 3.101542 3.680872 2.976808 6 7 8 9 10 6 H 0.000000 7 H 1.805125 0.000000 8 C 4.134297 2.976809 0.000000 9 H 5.196916 3.949144 1.080120 0.000000 10 H 3.949145 2.667870 1.081135 1.805125 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 0.719454 0.543230 0.152269 2 6 0 -0.719454 0.543230 -0.152269 3 1 0 1.085363 1.470090 0.603238 4 1 0 -1.085363 1.470090 -0.603238 5 6 0 -1.538410 -0.477839 0.102231 6 1 0 -2.595812 -0.457999 -0.117236 7 1 0 -1.213232 -1.404436 0.554482 8 6 0 1.538410 -0.477839 -0.102232 9 1 0 2.595812 -0.458000 0.117237 10 1 0 1.213232 -1.404436 -0.554482 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5144346 5.5944887 4.6171673 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359570955851 1.026555956034 0.287747023483 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 -1.359571094567 1.026555772319 -0.287746393574 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 2.051038637071 2.778067566278 1.139954927904 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 H4 Shell 4 S 6 bf 10 - 10 -2.051039012463 2.778067289128 -1.139954297995 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 C5 Shell 5 SP 6 bf 11 - 14 -2.907173519084 -0.902985105022 0.193188907245 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 15 - 15 -4.905373713982 -0.865493073551 -0.221543617961 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 16 - 16 -2.292676036340 -2.653999629058 1.047819440569 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 C8 Shell 8 SP 6 bf 17 - 20 2.907173641101 -0.902984712184 -0.193190167063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.905373830934 -0.865494300428 0.221546137595 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 2.292676394967 -2.653999319255 -1.047818810660 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 70.6104183330 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\mpg15\Desktop\Transition States\Excercise 1\Mpg15_R2_REOPT_KINK.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) = 0.464522442720E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-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=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 1 1 C 1S 0.50840 -0.32405 -0.28404 0.30965 0.00227 2 1PX -0.05420 -0.22630 0.23244 0.14597 -0.29116 3 1PY -0.08924 0.10313 -0.23131 0.13394 -0.30507 4 1PZ -0.03971 0.01370 -0.01213 0.12955 -0.11791 5 2 C 1S 0.50840 0.32405 -0.28404 -0.30965 0.00227 6 1PX 0.05420 -0.22631 -0.23244 0.14597 0.29116 7 1PY -0.08924 -0.10313 -0.23131 -0.13394 -0.30507 8 1PZ 0.03971 0.01370 0.01213 0.12956 0.11791 9 3 H 1S 0.18136 -0.13800 -0.19873 0.27755 -0.26568 10 4 H 1S 0.18136 0.13800 -0.19873 -0.27755 -0.26568 11 5 C 1S 0.36781 0.47758 0.37312 0.22775 -0.04131 12 1PX 0.11686 0.02857 -0.10602 -0.12951 0.34816 13 1PY 0.10338 0.09706 -0.13104 -0.29623 -0.14091 14 1PZ -0.02204 -0.02765 0.01883 0.11764 0.09464 15 6 H 1S 0.12216 0.21094 0.22886 0.17464 -0.25330 16 7 H 1S 0.14536 0.17416 0.22755 0.26517 0.14755 17 8 C 1S 0.36781 -0.47758 0.37312 -0.22775 -0.04131 18 1PX -0.11686 0.02857 0.10602 -0.12951 -0.34816 19 1PY 0.10338 -0.09706 -0.13104 0.29623 -0.14091 20 1PZ 0.02204 -0.02765 -0.01883 0.11764 -0.09464 21 9 H 1S 0.12216 -0.21094 0.22886 -0.17464 -0.25330 22 10 H 1S 0.14536 -0.17416 0.22756 -0.26517 0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S 0.00865 -0.05359 0.08177 -0.05076 -0.02544 2 1PX 0.31054 -0.04404 -0.06034 0.40071 -0.08553 3 1PY -0.30628 0.24134 0.20670 0.14847 -0.32681 4 1PZ -0.00017 0.24781 0.25008 0.11117 0.38973 5 2 C 1S 0.00865 0.05359 -0.08177 -0.05076 0.02544 6 1PX -0.31054 -0.04404 -0.06034 -0.40071 -0.08553 7 1PY -0.30628 -0.24134 -0.20670 0.14846 0.32681 8 1PZ 0.00017 0.24781 0.25008 -0.11117 0.38973 9 3 H 1S -0.11287 0.17838 0.25738 0.23391 -0.14544 10 4 H 1S -0.11287 -0.17838 -0.25738 0.23391 0.14544 11 5 C 1S -0.01895 0.01252 0.01538 0.00805 -0.04585 12 1PX 0.15642 0.44843 -0.19217 0.31086 -0.14289 13 1PY 0.40269 0.07144 0.38442 -0.11574 0.06710 14 1PZ -0.16567 0.15123 -0.08610 0.12736 0.42740 15 6 H 1S -0.09522 -0.32548 0.17138 -0.27260 0.01835 16 7 H 1S -0.27100 0.09249 -0.31054 0.21706 0.04653 17 8 C 1S -0.01895 -0.01252 -0.01538 0.00805 0.04585 18 1PX -0.15642 0.44843 -0.19217 -0.31086 -0.14289 19 1PY 0.40269 -0.07144 -0.38442 -0.11574 -0.06710 20 1PZ 0.16567 0.15123 -0.08610 -0.12736 0.42740 21 9 H 1S -0.09522 0.32548 -0.17138 -0.27260 -0.01835 22 10 H 1S -0.27100 -0.09249 0.31054 0.21706 -0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S -0.00548 0.00902 0.00688 -0.27190 -0.03601 2 1PX 0.07225 0.08608 -0.09146 0.57613 0.04524 3 1PY 0.11067 0.16874 -0.21620 0.02104 -0.35059 4 1PZ -0.41746 -0.41344 0.49316 0.12137 -0.20128 5 2 C 1S -0.00548 -0.00902 0.00688 0.27190 -0.03601 6 1PX -0.07225 0.08608 0.09146 0.57613 -0.04524 7 1PY 0.11067 -0.16874 -0.21620 -0.02104 -0.35060 8 1PZ 0.41746 -0.41344 -0.49316 0.12137 0.20128 9 3 H 1S -0.06056 0.04697 0.06011 -0.05918 0.39830 10 4 H 1S -0.06056 -0.04697 0.06011 0.05918 0.39830 11 5 C 1S 0.02270 0.02398 -0.03303 -0.00370 -0.08192 12 1PX -0.07056 -0.07671 -0.10636 0.13602 -0.01764 13 1PY 0.23480 0.23124 0.13212 -0.00093 -0.29745 14 1PZ 0.49372 0.48053 0.40994 0.03069 0.09042 15 6 H 1S -0.01038 -0.00734 0.01033 0.21662 0.08778 16 7 H 1S -0.00857 0.00158 -0.00259 -0.09532 -0.25141 17 8 C 1S 0.02270 -0.02398 -0.03303 0.00370 -0.08192 18 1PX 0.07056 -0.07671 0.10636 0.13602 0.01764 19 1PY 0.23481 -0.23124 0.13212 0.00093 -0.29745 20 1PZ -0.49372 0.48053 -0.40994 0.03069 -0.09042 21 9 H 1S -0.01038 0.00734 0.01033 -0.21662 0.08778 22 10 H 1S -0.00857 -0.00158 -0.00259 0.09532 -0.25140 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24522 0.39083 -0.26637 -0.04280 -0.23189 2 1PX 0.04803 0.15178 -0.17599 0.22244 -0.20499 3 1PY -0.29872 -0.22525 0.14657 0.12027 0.03922 4 1PZ -0.07868 -0.03273 0.04455 0.08823 -0.00860 5 2 C 1S 0.24522 -0.39083 -0.26637 0.04284 -0.23188 6 1PX 0.04803 0.15177 0.17599 0.22240 0.20503 7 1PY 0.29872 0.22525 0.14657 -0.12028 0.03920 8 1PZ -0.07868 -0.03273 -0.04455 0.08822 0.00862 9 3 H 1S 0.43705 -0.15047 0.10874 -0.14944 0.18344 10 4 H 1S -0.43705 0.15047 0.10874 0.14940 0.18347 11 5 C 1S -0.07951 0.19042 0.09230 0.17743 0.40737 12 1PX -0.07983 0.22670 0.44252 -0.37061 -0.11927 13 1PY 0.18247 0.36093 0.12672 0.07864 0.09188 14 1PZ -0.10778 -0.11596 0.04471 -0.10392 -0.05649 15 6 H 1S -0.04512 0.02366 0.34984 -0.45967 -0.39279 16 7 H 1S 0.30247 0.13357 -0.13414 0.08340 -0.15131 17 8 C 1S 0.07951 -0.19043 0.09230 -0.17750 0.40733 18 1PX -0.07983 0.22670 -0.44252 -0.37063 0.11921 19 1PY -0.18247 -0.36093 0.12672 -0.07866 0.09186 20 1PZ -0.10778 -0.11596 -0.04472 -0.10393 0.05647 21 9 H 1S 0.04512 -0.02367 0.34985 0.45974 -0.39271 22 10 H 1S -0.30246 -0.13356 -0.13414 -0.08338 -0.15132 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17916 -0.01339 2 1PX -0.11236 0.02092 3 1PY -0.15711 -0.28337 4 1PZ -0.10937 -0.08054 5 2 C 1S -0.17916 0.01339 6 1PX 0.11236 0.02092 7 1PY -0.15711 0.28337 8 1PZ 0.10937 -0.08054 9 3 H 1S 0.27959 0.20742 10 4 H 1S 0.27959 -0.20741 11 5 C 1S -0.20149 0.37800 12 1PX -0.07840 0.06678 13 1PY 0.30194 -0.14906 14 1PZ -0.14616 0.06873 15 6 H 1S 0.02449 -0.16869 16 7 H 1S 0.42496 -0.40845 17 8 C 1S -0.20148 -0.37800 18 1PX 0.07840 0.06678 19 1PY 0.30193 0.14907 20 1PZ 0.14615 0.06873 21 9 H 1S 0.02449 0.16869 22 10 H 1S 0.42496 0.40846 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.01169 0.97876 3 1PY 0.05837 0.02666 1.03798 4 1PZ 0.02512 0.00894 0.03115 0.99012 5 2 C 1S 0.26147 -0.46085 -0.02298 -0.10659 1.10586 6 1PX 0.46085 -0.63709 -0.02241 -0.18305 -0.01169 7 1PY -0.02298 0.02241 0.09257 0.01956 0.05837 8 1PZ 0.10659 -0.18305 -0.01956 0.18110 -0.02512 9 3 H 1S 0.56274 0.27287 0.68032 0.32759 -0.02064 10 4 H 1S -0.02064 0.02969 0.01341 -0.01623 0.56274 11 5 C 1S -0.00453 0.01081 0.00785 0.00458 0.32541 12 1PX -0.01840 0.02878 -0.00177 0.02116 0.32349 13 1PY 0.00050 0.00663 -0.01071 0.01217 0.38963 14 1PZ -0.01514 -0.00265 -0.03009 -0.01011 -0.09261 15 6 H 1S 0.05261 -0.07809 -0.00600 -0.01770 -0.01424 16 7 H 1S -0.01915 0.02848 0.00013 0.00392 0.00428 17 8 C 1S 0.32541 0.30039 -0.39592 -0.09594 -0.00453 18 1PX -0.32349 -0.11399 0.40496 -0.05719 0.01840 19 1PY 0.38963 0.39578 -0.19113 -0.39959 0.00050 20 1PZ 0.09261 -0.05572 -0.40220 0.79961 0.01514 21 9 H 1S -0.01424 0.00119 0.00991 0.00282 0.05261 22 10 H 1S 0.00428 -0.01144 0.01451 0.00338 -0.01915 6 7 8 9 10 6 1PX 0.97876 7 1PY -0.02666 1.03798 8 1PZ 0.00894 -0.03115 0.99012 9 3 H 1S -0.02969 0.01341 0.01623 0.85877 10 4 H 1S -0.27287 0.68032 -0.32759 -0.00239 0.85877 11 5 C 1S -0.30039 -0.39592 0.09594 0.03270 -0.00798 12 1PX -0.11399 -0.40496 -0.05719 0.04104 -0.00465 13 1PY -0.39578 -0.19113 0.39959 0.00360 -0.02167 14 1PZ -0.05572 0.40220 0.79961 -0.07034 0.01317 15 6 H 1S -0.00119 0.00992 -0.00282 -0.01135 -0.02233 16 7 H 1S 0.01144 0.01451 -0.00338 0.00638 0.08890 17 8 C 1S -0.01081 0.00785 -0.00458 -0.00798 0.03270 18 1PX 0.02878 0.00177 0.02116 0.00465 -0.04104 19 1PY -0.00663 -0.01071 -0.01217 -0.02167 0.00360 20 1PZ -0.00265 0.03009 -0.01011 -0.01317 0.07034 21 9 H 1S 0.07809 -0.00600 0.01770 -0.02233 -0.01135 22 10 H 1S -0.02848 0.00013 -0.00392 0.08890 0.00638 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.03933 1.09644 13 1PY -0.05134 -0.04587 1.06593 14 1PZ 0.00989 0.02896 -0.02953 1.04956 15 6 H 1S 0.55679 -0.79037 0.04340 -0.17568 0.85116 16 7 H 1S 0.55356 0.27011 -0.68629 0.34070 -0.00047 17 8 C 1S -0.01060 -0.01277 0.01819 0.03163 0.00386 18 1PX 0.01277 0.00768 0.00471 0.00010 -0.00206 19 1PY 0.01819 -0.00471 0.04769 0.09508 -0.00700 20 1PZ -0.03163 0.00010 -0.09508 -0.13933 0.01000 21 9 H 1S 0.00386 0.00206 -0.00700 -0.01000 0.00861 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 -0.00279 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX -0.00958 0.03933 1.09644 19 1PY -0.00111 -0.05134 0.04587 1.06593 20 1PZ 0.00728 -0.00989 0.02896 0.02953 1.04956 21 9 H 1S -0.00279 0.55679 0.79037 0.04340 0.17568 22 10 H 1S 0.01502 0.55356 -0.27011 -0.68629 -0.34070 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99012 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.00000 1.03798 8 1PZ 0.00000 0.00000 0.99012 9 3 H 1S 0.00000 0.00000 0.00000 0.85877 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09644 13 1PY 0.00000 0.00000 1.06593 14 1PZ 0.00000 0.00000 0.00000 1.04956 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03798 8 1PZ 0.99012 9 3 H 1S 0.85877 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09644 13 1PY 1.06593 14 1PZ 1.04956 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04956 21 9 H 1S 0.85116 22 10 H 1S 0.84622 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 4.112717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858772 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331127 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 0.846221 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.851163 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.112717 2 C -0.112717 3 H 0.141228 4 H 0.141228 5 C -0.331127 6 H 0.148837 7 H 0.153779 8 C -0.331127 9 H 0.148837 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028511 2 C 0.028511 5 C -0.028511 8 C -0.028511 APT charges: 1 1 C -0.085376 2 C -0.085376 3 H 0.149128 4 H 0.149128 5 C -0.427443 6 H 0.195531 7 H 0.168151 8 C -0.427443 9 H 0.195531 10 H 0.168151 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063753 2 C 0.063752 5 C -0.063761 8 C -0.063761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061041833300D+01 E-N=-1.143413064906D+02 KE=-1.311229708325D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013614 2 O -0.942008 -0.919937 3 O -0.802819 -0.789240 4 O -0.683121 -0.673577 5 O -0.614224 -0.577709 6 O -0.544816 -0.475384 7 O -0.536713 -0.498301 8 O -0.471849 -0.460861 9 O -0.434986 -0.423350 10 O -0.413325 -0.383746 11 O -0.359000 -0.340429 12 V 0.019438 -0.241451 13 V 0.063593 -0.213472 14 V 0.159981 -0.164500 15 V 0.195745 -0.190145 16 V 0.210839 -0.215680 17 V 0.214464 -0.145231 18 V 0.217529 -0.160812 19 V 0.232869 -0.178395 20 V 0.233338 -0.205543 21 V 0.235898 -0.192309 22 V 0.242625 -0.195012 Total kinetic energy from orbitals=-1.311229708325D+01 Exact polarizability: 50.206 0.000 36.605 -3.204 0.000 11.226 Approx polarizability: 30.369 0.000 29.169 -1.595 0.000 7.188 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 --- -1.6955 -0.4185 -0.1126 0.6349 1.4327 3.7817 Low frequencies --- 77.9455 281.9667 431.3471 Diagonal vibrational polarizability: 1.8277361 2.9958760 5.6198083 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 -- 77.9455 281.9667 431.3471 Red. masses -- 1.6802 2.2351 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7313 7.4249 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 1 -0.15 -0.17 0.44 0.03 -0.04 0.24 0.12 0.16 -0.20 4 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.24 0.12 -0.16 -0.20 5 6 -0.07 0.06 0.08 0.20 -0.05 0.02 -0.04 -0.02 -0.04 6 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 0.04 -0.02 -0.49 7 1 -0.17 0.18 0.39 0.38 0.11 0.22 -0.27 0.07 0.29 8 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 -0.04 0.02 -0.04 9 1 0.04 0.05 0.07 -0.22 -0.35 0.07 0.04 0.02 -0.49 10 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 -0.27 -0.07 0.29 4 5 6 A A A Frequencies -- 601.6958 675.2087 915.3996 Red. masses -- 1.7109 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8404 0.5698 5.0020 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 1 -0.02 0.12 0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 4 1 -0.02 -0.12 0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 5 6 -0.05 -0.03 0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 6 1 -0.11 0.38 0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 7 1 -0.27 -0.24 -0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 8 6 -0.05 0.03 0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 9 1 -0.11 -0.38 0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 10 1 -0.27 0.24 -0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.3411 972.9745 1038.6899 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9882 4.7897 38.7328 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 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 4 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 5 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 6 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 7 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 8 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 9 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 10 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 10 11 12 A A A Frequencies -- 1045.1670 1046.8636 1136.8705 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0958 134.8220 0.0671 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 1 -0.02 0.00 0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 4 1 0.02 0.00 -0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 5 6 -0.02 0.04 0.11 0.03 -0.05 -0.10 -0.02 -0.05 0.02 6 1 0.09 -0.18 -0.43 -0.08 0.21 0.42 -0.04 0.04 0.01 7 1 0.09 -0.19 -0.46 -0.13 0.18 0.46 -0.27 -0.12 0.00 8 6 0.02 0.04 -0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 9 1 -0.09 -0.18 0.43 -0.08 -0.21 0.42 0.04 0.04 -0.01 10 1 -0.09 -0.19 0.46 -0.13 -0.18 0.46 0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3618 1285.9635 1328.6415 Red. masses -- 1.1426 1.3860 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3135 0.2115 10.9211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 -0.09 -0.05 -0.03 -0.03 0.03 0.00 2 6 -0.04 0.01 -0.03 0.09 -0.05 0.03 -0.03 -0.03 0.00 3 1 0.60 -0.28 0.03 0.50 -0.29 0.01 0.14 -0.04 0.02 4 1 0.60 0.28 0.03 -0.50 -0.29 -0.01 0.14 0.04 0.02 5 6 0.01 -0.05 0.03 -0.02 0.06 -0.02 -0.02 -0.03 0.01 6 1 0.00 -0.05 0.02 0.01 0.08 -0.03 0.03 0.46 -0.18 7 1 -0.19 -0.12 0.01 0.33 0.16 -0.02 0.46 0.15 0.04 8 6 0.01 0.05 0.03 0.02 0.06 0.02 -0.02 0.03 0.01 9 1 0.00 0.05 0.02 -0.01 0.08 0.03 0.03 -0.46 -0.18 10 1 -0.19 0.12 0.01 -0.33 0.16 0.02 0.46 -0.15 0.04 16 17 18 A A A Frequencies -- 1350.5189 1778.4023 1789.4425 Red. masses -- 1.2726 8.4041 9.0934 Frc consts -- 1.3675 15.6603 17.1559 IR Inten -- 24.4804 2.3347 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 0.08 0.00 0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 3 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 4 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 5 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 6 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 7 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 8 6 -0.03 0.06 0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 9 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 10 1 0.42 -0.12 0.04 0.11 0.16 0.10 0.11 0.18 0.08 19 20 21 A A A Frequencies -- 2721.5629 2723.6005 2746.5511 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7144 4.7345 4.8128 IR Inten -- 34.3629 0.0497 73.6496 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 1 0.13 0.33 0.16 0.12 0.29 0.14 0.19 0.50 0.24 4 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 5 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 6 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 0.29 0.01 0.05 7 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 8 6 0.04 0.03 0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 9 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 10 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 22 23 24 A A A Frequencies -- 2752.6173 2784.5628 2790.5983 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3431 140.9150 74.7494 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 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.20 0.53 0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 4 1 -0.20 0.53 -0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 5 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 6 1 -0.24 -0.01 -0.04 0.49 -0.01 0.10 -0.49 0.01 -0.10 7 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 8 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 9 1 0.24 -0.01 0.04 0.49 0.01 0.10 0.49 0.01 0.10 10 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88513 322.59270 390.87629 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03253 0.26849 0.22159 Rotational constants (GHZ): 21.51443 5.59449 4.61717 Zero-point vibrational energy 206184.1 (Joules/Mol) 49.27919 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.15 405.69 620.61 865.70 971.47 (Kelvin) 1317.05 1345.75 1399.89 1494.44 1503.76 1506.20 1635.70 1811.94 1850.21 1911.62 1943.09 2558.72 2574.61 3915.72 3918.65 3951.67 3960.40 4006.36 4015.04 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= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 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 52.364 16.168 69.620 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 7.862 Vibration 1 0.599 1.964 3.942 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 0.249687D-23 -23.602604 -54.347003 Total V=0 0.330559D+13 12.519249 28.826636 Vib (Bot) 0.434259D-35 -35.362251 -81.424593 Vib (Bot) 1 0.264298D+01 0.422094 0.971906 Vib (Bot) 2 0.681151D+00 -0.166757 -0.383972 Vib (Bot) 3 0.403516D+00 -0.394139 -0.907539 Vib (Bot) 4 0.247732D+00 -0.606018 -1.395408 Vib (V=0) 0.574912D+01 0.759601 1.749046 Vib (V=0) 1 0.318986D+01 0.503771 1.159976 Vib (V=0) 2 0.134497D+01 0.128711 0.296368 Vib (V=0) 3 0.114251D+01 0.057862 0.133232 Vib (V=0) 4 0.105801D+01 0.024488 0.056386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368159D+05 4.566036 10.513686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003563 -0.000003659 -0.000000644 2 6 0.000003397 -0.000003480 0.000000811 3 1 -0.000000142 -0.000000264 0.000000452 4 1 0.000000133 -0.000000227 -0.000000462 5 6 -0.000000906 0.000003612 0.000000232 6 1 -0.000000613 0.000000108 0.000000317 7 1 -0.000001286 -0.000000001 0.000000057 8 6 0.000000854 0.000003853 -0.000000698 9 1 0.000000780 0.000000175 -0.000000174 10 1 0.000001345 -0.000000116 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003853 RMS 0.000001693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004971 RMS 0.000001370 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 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14014 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77716 0.78879 Angle between quadratic step and forces= 81.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R2 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R3 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A2 2.16680 0.00000 0.00000 -0.00001 -0.00001 2.16680 A3 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A4 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A5 2.16680 0.00000 0.00000 -0.00001 -0.00001 2.16680 A6 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A9 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 D1 0.75111 0.00000 0.00000 -0.00010 -0.00010 0.75101 D2 -2.37701 0.00000 0.00000 -0.00009 -0.00009 -2.37710 D3 -2.37701 0.00000 0.00000 -0.00009 -0.00009 -2.37710 D4 0.77806 0.00000 0.00000 -0.00008 -0.00008 0.77798 D5 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D6 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D7 0.00172 0.00000 0.00000 0.00001 0.00001 0.00174 D8 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D9 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D10 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D11 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 D12 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.050166D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3721 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.1487 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4746 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3721 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.1487 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.4746 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.2579 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.4632 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2776 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2579 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4632 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2776 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 43.0355 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.1926 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -136.1925 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 44.5794 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.2743 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.277 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0988 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.4525 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 179.2741 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.2769 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0986 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -179.4524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C4H6|MPG15|23-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Mpg15_ R2_kink_reopt||0,1|C,-0.719454,0.54323,-0.152269|C,0.719454,0.54323,0. 152269|H,-1.085363,1.47009,-0.603238|H,1.085363,1.47009,0.603238|C,1.5 3841,-0.477839,-0.102231|H,2.595812,-0.457999,0.117236|H,1.213232,-1.4 04436,-0.554482|C,-1.53841,-0.477839,0.102232|H,-2.595812,-0.458,-0.11 7237|H,-1.213232,-1.404436,0.554482||Version=EM64W-G09RevD.01|State=1- A|HF=0.0464522|RMSD=5.753e-010|RMSF=1.693e-006|ZeroPoint=0.0785314|The rmal=0.0834481|Dipole=0.,0.0561612,-0.0000011|DipoleDeriv=0.0630654,0. 0163053,0.0055823,-0.0051173,-0.1904906,0.0144229,0.0100235,-0.0147244 ,-0.1287017,0.063065,-0.0163054,0.0055819,0.0051174,-0.1904907,-0.0144 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seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:46:08 2018.