Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9180. 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 06-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene_JMOL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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 -0.71946 0.5433 -0.15195 H -1.08582 1.47035 -0.60227 C 0.71946 0.54335 0.15195 H 1.08585 1.47043 0.60218 C 1.53832 -0.47795 -0.10208 H 2.59578 -0.4579 0.11714 H 1.21309 -1.40482 -0.55365 C -1.53832 -0.47797 0.10212 H -2.59588 -0.45772 -0.11715 H -1.21303 -1.40478 0.55352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 estimate D2E/DX2 ! ! R2 R(1,3) 1.4707 estimate D2E/DX2 ! ! R3 R(1,8) 1.3334 estimate D2E/DX2 ! ! R4 R(3,4) 1.0938 estimate D2E/DX2 ! ! R5 R(3,5) 1.3335 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) 1.0802 estimate D2E/DX2 ! ! R9 R(8,10) 1.081 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.378 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.4585 estimate D2E/DX2 ! ! A3 A(3,1,8) 124.1589 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.3817 estimate D2E/DX2 ! ! A5 A(1,3,5) 124.1555 estimate D2E/DX2 ! ! A6 A(4,3,5) 121.4582 estimate D2E/DX2 ! ! A7 A(3,5,6) 123.2519 estimate D2E/DX2 ! ! A8 A(3,5,7) 123.4684 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.2784 estimate D2E/DX2 ! ! A10 A(1,8,9) 123.2413 estimate D2E/DX2 ! ! A11 A(1,8,10) 123.4648 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2926 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 42.9645 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -136.2688 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -136.2706 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 44.496 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 0.0954 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -179.4619 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 179.2786 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -0.2786 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 179.283 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -0.2645 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 0.1016 estimate D2E/DX2 ! ! D12 D(4,3,5,7) -179.4459 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 -0.719459 0.543303 -0.151950 2 1 0 -1.085819 1.470353 -0.602273 3 6 0 0.719463 0.543350 0.151948 4 1 0 1.085847 1.470434 0.602175 5 6 0 1.538317 -0.477946 -0.102081 6 1 0 2.595783 -0.457902 0.117137 7 1 0 1.213088 -1.404819 -0.553651 8 6 0 -1.538319 -0.477968 0.102124 9 1 0 -2.595881 -0.457721 -0.117151 10 1 0 -1.213031 -1.404783 0.553518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093815 0.000000 3 C 1.470663 2.165000 0.000000 4 H 2.165042 2.483310 1.093813 0.000000 5 C 2.478505 3.306380 1.333453 2.120587 0.000000 6 H 3.473564 4.217809 2.127039 2.496728 1.080135 7 H 2.773316 3.681569 2.130000 3.101484 1.081103 8 C 1.333447 2.120586 2.478538 3.306443 3.083405 9 H 2.127021 2.496618 3.473624 4.217859 4.134275 10 H 2.129868 3.101361 2.773268 3.681587 2.976366 6 7 8 9 10 6 H 0.000000 7 H 1.805119 0.000000 8 C 4.134178 2.976463 0.000000 9 H 5.196948 3.949148 1.080245 0.000000 10 H 3.948934 2.666810 1.080997 1.805269 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 0.719459 0.543303 0.151950 2 1 0 1.085819 1.470353 0.602273 3 6 0 -0.719463 0.543350 -0.151948 4 1 0 -1.085847 1.470434 -0.602175 5 6 0 -1.538317 -0.477946 0.102081 6 1 0 -2.595783 -0.457902 -0.117137 7 1 0 -1.213088 -1.404819 0.553651 8 6 0 1.538319 -0.477968 -0.102124 9 1 0 2.595881 -0.457721 0.117151 10 1 0 1.213031 -1.404783 -0.553518 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5132759 5.5952698 4.6170145 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359580273976 1.026694310390 0.287143948883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.051900106470 2.778565014178 1.138131090222 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 C3 Shell 3 SP 6 bf 6 - 9 -1.359588232620 1.026782765014 -0.287140043449 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 H4 Shell 4 S 6 bf 10 - 10 -2.051953885650 2.778717534892 -1.137945771080 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 -2.906997778145 -0.903187181890 0.192905196362 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 -4.905318918033 -0.865309777687 -0.221356787037 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 -2.292403804168 -2.654723229922 1.046248826189 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 2.907001672437 -0.903227980774 -0.192986328604 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 4.905504215883 -0.864966429332 0.221383369185 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 2.292296671614 -2.654654588574 -1.045997366632 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 70.6108469400 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) = 0.464522867301E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 -- -1.03431 -0.94201 -0.80284 -0.68309 -0.61425 Alpha occ. eigenvalues -- -0.54483 -0.53666 -0.47182 -0.43501 -0.41338 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01940 0.06363 0.16001 0.19572 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21752 0.23286 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80284 -0.68309 -0.61425 1 1 C 1S 0.50841 -0.32404 -0.28404 0.30962 -0.00233 2 1PX -0.05423 -0.22632 0.23246 0.14606 0.29128 3 1PY -0.08926 0.10314 -0.23136 0.13400 0.30501 4 1PZ -0.03963 0.01367 -0.01212 0.12935 0.11767 5 2 H 1S 0.18135 -0.13802 -0.19870 0.27753 0.26563 6 3 C 1S 0.50839 0.32407 -0.28407 -0.30959 -0.00225 7 1PX 0.05424 -0.22631 -0.23245 0.14606 -0.29129 8 1PY -0.08926 -0.10313 -0.23134 -0.13392 0.30508 9 1PZ 0.03963 0.01367 0.01211 0.12933 -0.11771 10 4 H 1S 0.18134 0.13804 -0.19871 -0.27746 0.26572 11 5 C 1S 0.36779 0.47758 0.37313 0.22778 0.04130 12 1PX 0.11684 0.02855 -0.10599 -0.12954 -0.34812 13 1PY 0.10339 0.09709 -0.13107 -0.29635 0.14103 14 1PZ -0.02199 -0.02760 0.01880 0.11746 -0.09452 15 6 H 1S 0.12215 0.21094 0.22884 0.17468 0.25326 16 7 H 1S 0.14536 0.17415 0.22759 0.26520 -0.14758 17 8 C 1S 0.36782 -0.47756 0.37311 -0.22781 0.04138 18 1PX -0.11686 0.02856 0.10593 -0.12944 0.34816 19 1PY 0.10339 -0.09708 -0.13105 0.29638 0.14101 20 1PZ 0.02200 -0.02760 -0.01880 0.11748 0.09450 21 9 H 1S 0.12215 -0.21091 0.22877 -0.17458 0.25334 22 10 H 1S 0.14539 -0.17417 0.22760 -0.26526 -0.14754 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53666 -0.47182 -0.43501 -0.41338 1 1 C 1S 0.00861 -0.05366 0.08175 0.05075 -0.02545 2 1PX 0.31041 -0.04416 -0.06014 -0.40072 -0.08555 3 1PY -0.30616 0.24165 0.20693 -0.14835 -0.32671 4 1PZ -0.00001 0.24755 0.25028 -0.11104 0.38992 5 2 H 1S -0.11275 0.17836 0.25753 -0.23386 -0.14559 6 3 C 1S 0.00870 0.05361 -0.08177 0.05072 0.02549 7 1PX -0.31047 -0.04361 -0.06032 0.40075 -0.08530 8 1PY -0.30658 -0.24113 -0.20692 -0.14861 0.32657 9 1PZ 0.00039 0.24754 0.25018 0.11084 0.39001 10 4 H 1S -0.11305 -0.17817 -0.25743 -0.23401 0.14543 11 5 C 1S -0.01894 0.01261 0.01543 -0.00801 -0.04586 12 1PX 0.15683 0.44842 -0.19196 -0.31091 -0.14282 13 1PY 0.40283 0.07076 0.38451 0.11583 0.06671 14 1PZ -0.16525 0.15139 -0.08561 -0.12734 0.42737 15 6 H 1S -0.09553 -0.32545 0.17122 0.27265 0.01840 16 7 H 1S -0.27089 0.09293 -0.31042 -0.21709 0.04655 17 8 C 1S -0.01900 -0.01253 -0.01544 -0.00801 0.04583 18 1PX -0.15599 0.44872 -0.19204 0.31095 -0.14262 19 1PY 0.40278 -0.07148 -0.38450 0.11575 -0.06660 20 1PZ 0.16552 0.15107 -0.08554 0.12701 0.42747 21 9 H 1S -0.09490 0.32565 -0.17132 0.27264 -0.01823 22 10 H 1S -0.27112 -0.09241 0.31041 -0.21693 -0.04669 11 12 13 14 15 O V V V V Eigenvalues -- -0.35897 0.01940 0.06363 0.16001 0.19572 1 1 C 1S 0.00544 0.00903 -0.00687 -0.27188 -0.03587 2 1PX -0.07209 0.08591 0.09134 0.57614 0.04514 3 1PY -0.11047 0.16844 0.21592 0.02100 -0.35082 4 1PZ 0.41747 -0.41350 -0.49338 0.12113 -0.20111 5 2 H 1S 0.06047 0.04690 -0.06008 -0.05921 0.39830 6 3 C 1S 0.00546 -0.00902 -0.00686 0.27190 -0.03597 7 1PX 0.07210 0.08591 -0.09131 0.57614 -0.04518 8 1PY -0.11042 -0.16841 0.21588 -0.02101 -0.35092 9 1PZ -0.41750 -0.41352 0.49340 0.12108 0.20109 10 4 H 1S 0.06049 -0.04692 -0.06006 0.05917 0.39844 11 5 C 1S -0.02266 0.02394 0.03301 -0.00371 -0.08209 12 1PX 0.07053 -0.07663 0.10623 0.13611 -0.01780 13 1PY -0.23447 0.23092 -0.13184 -0.00091 -0.29753 14 1PZ -0.49395 0.48078 -0.40998 0.03068 0.09022 15 6 H 1S 0.01034 -0.00733 -0.01031 0.21669 0.08774 16 7 H 1S 0.00858 0.00159 0.00257 -0.09529 -0.25124 17 8 C 1S -0.02267 -0.02396 0.03299 0.00378 -0.08219 18 1PX -0.07047 -0.07660 -0.10620 0.13615 0.01789 19 1PY -0.23441 -0.23090 -0.13182 0.00090 -0.29739 20 1PZ 0.49397 0.48080 0.41001 0.03064 -0.09010 21 9 H 1S 0.01036 0.00733 -0.01032 -0.21677 0.08771 22 10 H 1S 0.00855 -0.00156 0.00260 0.09521 -0.25095 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21447 0.21752 0.23286 0.23333 1 1 C 1S -0.24564 0.39080 -0.26596 -0.03783 -0.23280 2 1PX 0.04780 0.15184 -0.17548 0.22704 -0.20003 3 1PY -0.29881 -0.22592 0.14596 0.11863 0.04219 4 1PZ -0.07868 -0.03288 0.04434 0.08792 -0.00649 5 2 H 1S 0.43745 -0.14990 0.10887 -0.15279 0.17989 6 3 C 1S 0.24582 -0.39029 -0.26651 0.04778 -0.23078 7 1PX 0.04764 0.15153 0.17615 0.21813 0.20986 8 1PY 0.29841 0.22558 0.14683 -0.12118 0.03678 9 1PZ -0.07844 -0.03274 -0.04444 0.08801 0.01041 10 4 H 1S -0.43723 0.14977 0.10879 0.14558 0.18647 11 5 C 1S -0.07977 0.19024 0.09230 0.16832 0.41148 12 1PX -0.08030 0.22615 0.44264 -0.36813 -0.12709 13 1PY 0.18194 0.36109 0.12702 0.07711 0.09326 14 1PZ -0.10748 -0.11593 0.04455 -0.10276 -0.05844 15 6 H 1S -0.04528 0.02326 0.34991 -0.45110 -0.40265 16 7 H 1S 0.30224 0.13406 -0.13385 0.08725 -0.15011 17 8 C 1S 0.07946 -0.19035 0.09147 -0.18736 0.40369 18 1PX -0.07988 0.22716 -0.44256 -0.37268 0.11044 19 1PY -0.18207 -0.36133 0.12608 -0.08026 0.08978 20 1PZ -0.10738 -0.11581 -0.04492 -0.10467 0.05382 21 9 H 1S 0.04511 -0.02410 0.35051 0.46834 -0.38213 22 10 H 1S -0.30198 -0.13378 -0.13415 -0.07873 -0.15397 21 22 V V Eigenvalues -- 0.23590 0.24264 1 1 C 1S -0.17928 -0.01344 2 1PX -0.11313 0.02056 3 1PY -0.15675 -0.28359 4 1PZ -0.10918 -0.08057 5 2 H 1S 0.27954 0.20765 6 3 C 1S -0.17952 0.01317 7 1PX 0.11228 0.02076 8 1PY -0.15720 0.28319 9 1PZ 0.10911 -0.08031 10 4 H 1S 0.27972 -0.20711 11 5 C 1S -0.20168 0.37761 12 1PX -0.07808 0.06689 13 1PY 0.30224 -0.14892 14 1PZ -0.14593 0.06857 15 6 H 1S 0.02488 -0.16835 16 7 H 1S 0.42514 -0.40811 17 8 C 1S -0.20012 -0.37806 18 1PX 0.07935 0.06748 19 1PY 0.30231 0.14966 20 1PZ 0.14619 0.06897 21 9 H 1S 0.02269 0.16800 22 10 H 1S 0.42465 0.40929 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX 0.01172 0.97877 3 1PY 0.05838 0.02669 1.03803 4 1PZ 0.02507 0.00893 0.03111 0.99010 5 2 H 1S 0.56270 0.27314 0.68049 0.32708 0.85878 6 3 C 1S 0.26154 -0.46094 -0.02298 -0.10639 -0.02064 7 1PX 0.46093 -0.63717 -0.02239 -0.18272 -0.02967 8 1PY -0.02299 0.02242 0.09256 0.01955 0.01339 9 1PZ 0.10640 -0.18273 -0.01955 0.18142 0.01622 10 4 H 1S -0.02065 0.02967 0.01338 -0.01621 -0.00244 11 5 C 1S -0.00452 0.01082 0.00787 0.00457 0.03273 12 1PX -0.01840 0.02879 -0.00177 0.02111 0.04104 13 1PY 0.00052 0.00665 -0.01066 0.01218 0.00371 14 1PZ -0.01512 -0.00265 -0.03007 -0.01008 -0.07029 15 6 H 1S 0.05261 -0.07808 -0.00601 -0.01766 -0.01136 16 7 H 1S -0.01915 0.02846 0.00013 0.00390 0.00638 17 8 C 1S 0.32538 0.30030 -0.39600 -0.09580 -0.00798 18 1PX -0.32347 -0.11402 0.40483 -0.05715 0.00465 19 1PY 0.38969 0.39557 -0.19174 -0.39904 -0.02166 20 1PZ 0.09242 -0.05571 -0.40168 0.80015 -0.01315 21 9 H 1S -0.01424 0.00120 0.00991 0.00282 -0.02234 22 10 H 1S 0.00429 -0.01143 0.01451 0.00338 0.08889 6 7 8 9 10 6 3 C 1S 1.10584 7 1PX -0.01171 0.97877 8 1PY 0.05839 -0.02669 1.03802 9 1PZ -0.02507 0.00893 -0.03111 0.99009 10 4 H 1S 0.56272 -0.27314 0.68050 -0.32704 0.85878 11 5 C 1S 0.32539 -0.30031 -0.39603 0.09576 -0.00798 12 1PX 0.32345 -0.11401 -0.40484 -0.05722 -0.00465 13 1PY 0.38968 -0.39558 -0.19175 0.39905 -0.02166 14 1PZ -0.09241 -0.05572 0.40160 0.80016 0.01315 15 6 H 1S -0.01424 -0.00119 0.00991 -0.00282 -0.02233 16 7 H 1S 0.00428 0.01143 0.01453 -0.00337 0.08890 17 8 C 1S -0.00452 -0.01081 0.00787 -0.00457 0.03273 18 1PX 0.01840 0.02880 0.00177 0.02111 -0.04104 19 1PY 0.00052 -0.00665 -0.01066 -0.01219 0.00371 20 1PZ 0.01512 -0.00265 0.03007 -0.01008 0.07029 21 9 H 1S 0.05262 0.07809 -0.00601 0.01766 -0.01136 22 10 H 1S -0.01914 -0.02845 0.00013 -0.00390 0.00638 11 12 13 14 15 11 5 C 1S 1.11921 12 1PX -0.03932 1.09646 13 1PY -0.05134 -0.04589 1.06596 14 1PZ 0.00986 0.02892 -0.02951 1.04948 15 6 H 1S 0.55678 -0.79042 0.04355 -0.17546 0.85117 16 7 H 1S 0.55358 0.27017 -0.68652 0.34017 -0.00048 17 8 C 1S -0.01063 -0.01277 0.01815 0.03160 0.00387 18 1PX 0.01277 0.00767 0.00472 0.00014 -0.00206 19 1PY 0.01815 -0.00473 0.04755 0.09510 -0.00699 20 1PZ -0.03160 0.00015 -0.09510 -0.13969 0.00999 21 9 H 1S 0.00387 0.00206 -0.00699 -0.00999 0.00860 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 -0.00278 16 17 18 19 20 16 7 H 1S 0.84623 17 8 C 1S 0.00229 1.11921 18 1PX -0.00958 0.03935 1.09644 19 1PY -0.00110 -0.05135 0.04587 1.06595 20 1PZ 0.00728 -0.00987 0.02891 0.02951 1.04947 21 9 H 1S -0.00279 0.55675 0.79043 0.04363 0.17546 22 10 H 1S 0.01505 0.55364 -0.27014 -0.68652 -0.34010 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00051 0.84624 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03803 4 1PZ 0.00000 0.00000 0.00000 0.99010 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 3 C 1S 1.10584 7 1PX 0.00000 0.97877 8 1PY 0.00000 0.00000 1.03802 9 1PZ 0.00000 0.00000 0.00000 0.99009 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 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 1.11921 12 1PX 0.00000 1.09646 13 1PY 0.00000 0.00000 1.06596 14 1PZ 0.00000 0.00000 0.00000 1.04948 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 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 0.84623 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06595 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04947 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 0.84624 Gross orbital populations: 1 1 1 C 1S 1.10584 2 1PX 0.97877 3 1PY 1.03803 4 1PZ 0.99010 5 2 H 1S 0.85878 6 3 C 1S 1.10584 7 1PX 0.97877 8 1PY 1.03802 9 1PZ 0.99009 10 4 H 1S 0.85878 11 5 C 1S 1.11921 12 1PX 1.09646 13 1PY 1.06596 14 1PZ 1.04948 15 6 H 1S 0.85117 16 7 H 1S 0.84623 17 8 C 1S 1.11921 18 1PX 1.09644 19 1PY 1.06595 20 1PZ 1.04947 21 9 H 1S 0.85116 22 10 H 1S 0.84624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112748 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112723 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858776 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331100 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851170 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 H 0.000000 0.000000 0.000000 0.000000 3 C 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 0.846230 0.000000 0.000000 0.000000 8 C 0.000000 4.331080 0.000000 0.000000 9 H 0.000000 0.000000 0.851156 0.000000 10 H 0.000000 0.000000 0.000000 0.846236 Mulliken charges: 1 1 C -0.112748 2 H 0.141220 3 C -0.112723 4 H 0.141224 5 C -0.331100 6 H 0.148830 7 H 0.153770 8 C -0.331080 9 H 0.148844 10 H 0.153764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028471 3 C 0.028500 5 C -0.028500 8 C -0.028472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1429 Z= 0.0003 Tot= 0.1429 N-N= 7.061084694000D+01 E-N=-1.143421072188D+02 KE=-1.311232525565D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034315 -1.013626 2 O -0.942011 -0.919939 3 O -0.802838 -0.789251 4 O -0.683092 -0.673546 5 O -0.614254 -0.577738 6 O -0.544828 -0.475394 7 O -0.536662 -0.498279 8 O -0.471819 -0.460816 9 O -0.435014 -0.423373 10 O -0.413380 -0.383796 11 O -0.358966 -0.340406 12 V 0.019402 -0.241472 13 V 0.063629 -0.213444 14 V 0.160010 -0.164485 15 V 0.195722 -0.190124 16 V 0.210846 -0.215754 17 V 0.214466 -0.145134 18 V 0.217515 -0.160883 19 V 0.232857 -0.178441 20 V 0.233330 -0.205569 21 V 0.235903 -0.192249 22 V 0.242635 -0.194989 Total kinetic energy from orbitals=-1.311232525565D+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 -0.000073567 0.000019321 -0.000036202 2 1 0.000016407 -0.000003030 0.000011125 3 6 0.000084635 -0.000008146 0.000029043 4 1 -0.000020773 -0.000005270 -0.000006591 5 6 0.000003716 0.000021599 0.000002300 6 1 -0.000004685 -0.000003731 -0.000004054 7 1 -0.000008539 -0.000010629 -0.000001939 8 6 -0.000057071 0.000063859 -0.000044052 9 1 0.000053887 -0.000018952 0.000020540 10 1 0.000005992 -0.000055020 0.000029830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084635 RMS 0.000033523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061432 RMS 0.000020437 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 --- 0.01154 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 --- 0.34375 0.34376 0.35661 0.35861 0.35874 Eigenvalues --- 0.35965 0.35978 0.58697 0.58699 RFO step: Lambda=-5.10069362D-08 EMin= 1.15401584D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009679 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00001 0.00000 -0.00004 -0.00004 2.06697 R2 2.77915 0.00006 0.00000 0.00016 0.00016 2.77931 R3 2.51985 0.00001 0.00000 0.00001 0.00001 2.51986 R4 2.06701 -0.00001 0.00000 -0.00004 -0.00004 2.06697 R5 2.51986 -0.00001 0.00000 -0.00002 -0.00002 2.51984 R6 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R7 2.04299 0.00001 0.00000 0.00003 0.00003 2.04302 R8 2.04137 -0.00006 0.00000 -0.00016 -0.00016 2.04121 R9 2.04279 0.00006 0.00000 0.00017 0.00017 2.04296 A1 1.99627 -0.00001 0.00000 -0.00005 -0.00005 1.99622 A2 2.11985 0.00002 0.00000 0.00013 0.00013 2.11998 A3 2.16698 -0.00002 0.00000 -0.00008 -0.00008 2.16690 A4 1.99634 -0.00001 0.00000 -0.00009 -0.00009 1.99624 A5 2.16692 -0.00001 0.00000 -0.00004 -0.00004 2.16688 A6 2.11985 0.00002 0.00000 0.00013 0.00013 2.11998 A7 2.15115 0.00001 0.00000 0.00006 0.00006 2.15121 A8 2.15493 -0.00001 0.00000 -0.00006 -0.00006 2.15487 A9 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A10 2.15097 0.00002 0.00000 0.00012 0.00012 2.15108 A11 2.15487 0.00000 0.00000 0.00002 0.00002 2.15489 A12 1.97733 -0.00002 0.00000 -0.00014 -0.00014 1.97719 D1 0.74987 0.00000 0.00000 -0.00013 -0.00013 0.74974 D2 -2.37834 0.00000 0.00000 0.00000 0.00000 -2.37834 D3 -2.37837 0.00000 0.00000 0.00006 0.00006 -2.37831 D4 0.77660 0.00000 0.00000 0.00019 0.00019 0.77679 D5 0.00166 0.00000 0.00000 0.00005 0.00005 0.00172 D6 -3.13220 0.00001 0.00000 0.00025 0.00025 -3.13195 D7 3.12900 0.00000 0.00000 -0.00016 -0.00016 3.12885 D8 -0.00486 0.00000 0.00000 0.00004 0.00004 -0.00482 D9 3.12908 0.00000 0.00000 -0.00011 -0.00011 3.12897 D10 -0.00462 0.00000 0.00000 -0.00018 -0.00018 -0.00480 D11 0.00177 0.00000 0.00000 0.00003 0.00003 0.00180 D12 -3.13192 0.00000 0.00000 -0.00004 -0.00004 -3.13196 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.550336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4707 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3335 -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) 1.0802 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.081 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.378 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4585 -DE/DX = 0.0 ! ! A3 A(3,1,8) 124.1589 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3817 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1555 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4582 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.2519 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.4684 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2784 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2413 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4648 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2926 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 42.9645 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.2688 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -136.2706 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 44.496 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0954 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.4619 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 179.2786 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -0.2786 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.283 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.2645 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.1016 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -179.4459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719459 0.543303 -0.151950 2 1 0 -1.085819 1.470353 -0.602273 3 6 0 0.719463 0.543350 0.151948 4 1 0 1.085847 1.470434 0.602175 5 6 0 1.538317 -0.477946 -0.102081 6 1 0 2.595783 -0.457902 0.117137 7 1 0 1.213088 -1.404819 -0.553651 8 6 0 -1.538319 -0.477968 0.102124 9 1 0 -2.595881 -0.457721 -0.117151 10 1 0 -1.213031 -1.404783 0.553518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093815 0.000000 3 C 1.470663 2.165000 0.000000 4 H 2.165042 2.483310 1.093813 0.000000 5 C 2.478505 3.306380 1.333453 2.120587 0.000000 6 H 3.473564 4.217809 2.127039 2.496728 1.080135 7 H 2.773316 3.681569 2.130000 3.101484 1.081103 8 C 1.333447 2.120586 2.478538 3.306443 3.083405 9 H 2.127021 2.496618 3.473624 4.217859 4.134275 10 H 2.129868 3.101361 2.773268 3.681587 2.976366 6 7 8 9 10 6 H 0.000000 7 H 1.805119 0.000000 8 C 4.134178 2.976463 0.000000 9 H 5.196948 3.949148 1.080245 0.000000 10 H 3.948934 2.666810 1.080997 1.805269 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 0.719459 0.543303 0.151950 2 1 0 1.085819 1.470353 0.602273 3 6 0 -0.719463 0.543350 -0.151948 4 1 0 -1.085847 1.470434 -0.602175 5 6 0 -1.538317 -0.477946 0.102081 6 1 0 -2.595783 -0.457902 -0.117137 7 1 0 -1.213088 -1.404819 0.553651 8 6 0 1.538319 -0.477968 -0.102124 9 1 0 2.595881 -0.457721 0.117151 10 1 0 1.213031 -1.404783 -0.553518 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5132759 5.5952698 4.6170145 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C4H6|JDN15|06-Mar-2018|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,-0.719459,0.543303,-0.15195|H,-1.0858 19,1.470353,-0.602273|C,0.719463,0.54335,0.151948|H,1.085847,1.470434, 0.602175|C,1.538317,-0.477946,-0.102081|H,2.595783,-0.457902,0.117137| H,1.213088,-1.404819,-0.553651|C,-1.538319,-0.477968,0.102124|H,-2.595 881,-0.457721,-0.117151|H,-1.213031,-1.404783,0.553518||Version=EM64W- G09RevD.01|State=1-A|HF=0.0464523|RMSD=4.244e-009|RMSF=3.352e-005|Dipo le=-0.0000256,0.0562255,-0.0001075|PG=C01 [X(C4H6)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 10:28:19 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene_JMOL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.719459,0.543303,-0.15195 H,0,-1.085819,1.470353,-0.602273 C,0,0.719463,0.54335,0.151948 H,0,1.085847,1.470434,0.602175 C,0,1.538317,-0.477946,-0.102081 H,0,2.595783,-0.457902,0.117137 H,0,1.213088,-1.404819,-0.553651 C,0,-1.538319,-0.477968,0.102124 H,0,-2.595881,-0.457721,-0.117151 H,0,-1.213031,-1.404783,0.553518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4707 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3335 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) 1.0802 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.378 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4585 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 124.1589 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3817 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 124.1555 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.4582 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.2519 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 123.4684 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2784 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.2413 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.4648 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2926 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 42.9645 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -136.2688 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -136.2706 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 44.496 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 0.0954 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -179.4619 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 179.2786 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -0.2786 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 179.283 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.2645 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.1016 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -179.4459 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 -0.719459 0.543303 -0.151950 2 1 0 -1.085819 1.470353 -0.602273 3 6 0 0.719463 0.543350 0.151948 4 1 0 1.085847 1.470434 0.602175 5 6 0 1.538317 -0.477946 -0.102081 6 1 0 2.595783 -0.457902 0.117137 7 1 0 1.213088 -1.404819 -0.553651 8 6 0 -1.538319 -0.477968 0.102124 9 1 0 -2.595881 -0.457721 -0.117151 10 1 0 -1.213031 -1.404783 0.553518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093815 0.000000 3 C 1.470663 2.165000 0.000000 4 H 2.165042 2.483310 1.093813 0.000000 5 C 2.478505 3.306380 1.333453 2.120587 0.000000 6 H 3.473564 4.217809 2.127039 2.496728 1.080135 7 H 2.773316 3.681569 2.130000 3.101484 1.081103 8 C 1.333447 2.120586 2.478538 3.306443 3.083405 9 H 2.127021 2.496618 3.473624 4.217859 4.134275 10 H 2.129868 3.101361 2.773268 3.681587 2.976366 6 7 8 9 10 6 H 0.000000 7 H 1.805119 0.000000 8 C 4.134178 2.976463 0.000000 9 H 5.196948 3.949148 1.080245 0.000000 10 H 3.948934 2.666810 1.080997 1.805269 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 0.719459 0.543303 0.151950 2 1 0 1.085819 1.470353 0.602273 3 6 0 -0.719463 0.543350 -0.151948 4 1 0 -1.085847 1.470434 -0.602175 5 6 0 -1.538317 -0.477946 0.102081 6 1 0 -2.595783 -0.457902 -0.117137 7 1 0 -1.213088 -1.404819 0.553651 8 6 0 1.538319 -0.477968 -0.102124 9 1 0 2.595881 -0.457721 0.117151 10 1 0 1.213031 -1.404783 -0.553518 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5132759 5.5952698 4.6170145 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359580273976 1.026694310390 0.287143948883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.051900106470 2.778565014178 1.138131090222 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 C3 Shell 3 SP 6 bf 6 - 9 -1.359588232620 1.026782765014 -0.287140043449 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 H4 Shell 4 S 6 bf 10 - 10 -2.051953885650 2.778717534892 -1.137945771080 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 -2.906997778145 -0.903187181890 0.192905196362 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 -4.905318918033 -0.865309777687 -0.221356787037 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 -2.292403804168 -2.654723229922 1.046248826189 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 2.907001672437 -0.903227980774 -0.192986328604 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 4.905504215883 -0.864966429332 0.221383369185 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 2.292296671614 -2.654654588574 -1.045997366632 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 70.6108469400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\Opt Butadiene\Butadiene_JMOL.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) = 0.464522867300E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-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=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.16D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-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 -- -1.03431 -0.94201 -0.80284 -0.68309 -0.61425 Alpha occ. eigenvalues -- -0.54483 -0.53666 -0.47182 -0.43501 -0.41338 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01940 0.06363 0.16001 0.19572 0.21085 Alpha virt. eigenvalues -- 0.21447 0.21752 0.23286 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80284 -0.68309 -0.61425 1 1 C 1S 0.50841 -0.32404 -0.28404 0.30962 -0.00233 2 1PX -0.05423 -0.22632 0.23246 0.14606 0.29128 3 1PY -0.08926 0.10314 -0.23136 0.13400 0.30501 4 1PZ -0.03963 0.01367 -0.01212 0.12935 0.11767 5 2 H 1S 0.18135 -0.13802 -0.19870 0.27753 0.26563 6 3 C 1S 0.50839 0.32407 -0.28407 -0.30959 -0.00225 7 1PX 0.05424 -0.22631 -0.23245 0.14606 -0.29129 8 1PY -0.08926 -0.10313 -0.23134 -0.13392 0.30508 9 1PZ 0.03963 0.01367 0.01211 0.12933 -0.11771 10 4 H 1S 0.18134 0.13804 -0.19871 -0.27746 0.26572 11 5 C 1S 0.36779 0.47758 0.37313 0.22778 0.04130 12 1PX 0.11684 0.02855 -0.10599 -0.12954 -0.34812 13 1PY 0.10339 0.09709 -0.13107 -0.29635 0.14103 14 1PZ -0.02199 -0.02760 0.01880 0.11746 -0.09452 15 6 H 1S 0.12215 0.21094 0.22884 0.17468 0.25326 16 7 H 1S 0.14536 0.17415 0.22759 0.26520 -0.14758 17 8 C 1S 0.36782 -0.47756 0.37311 -0.22781 0.04138 18 1PX -0.11686 0.02856 0.10593 -0.12944 0.34816 19 1PY 0.10339 -0.09708 -0.13105 0.29638 0.14101 20 1PZ 0.02200 -0.02760 -0.01880 0.11748 0.09450 21 9 H 1S 0.12215 -0.21091 0.22877 -0.17458 0.25334 22 10 H 1S 0.14539 -0.17417 0.22760 -0.26526 -0.14754 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53666 -0.47182 -0.43501 -0.41338 1 1 C 1S 0.00861 -0.05366 0.08175 0.05075 -0.02545 2 1PX 0.31041 -0.04416 -0.06014 -0.40072 -0.08555 3 1PY -0.30616 0.24165 0.20693 -0.14835 -0.32671 4 1PZ -0.00001 0.24755 0.25028 -0.11104 0.38992 5 2 H 1S -0.11275 0.17836 0.25753 -0.23386 -0.14559 6 3 C 1S 0.00870 0.05361 -0.08177 0.05072 0.02549 7 1PX -0.31047 -0.04361 -0.06032 0.40075 -0.08530 8 1PY -0.30658 -0.24113 -0.20692 -0.14861 0.32657 9 1PZ 0.00039 0.24754 0.25018 0.11084 0.39001 10 4 H 1S -0.11305 -0.17817 -0.25743 -0.23401 0.14543 11 5 C 1S -0.01894 0.01261 0.01543 -0.00801 -0.04586 12 1PX 0.15683 0.44842 -0.19196 -0.31091 -0.14282 13 1PY 0.40283 0.07076 0.38451 0.11583 0.06671 14 1PZ -0.16525 0.15139 -0.08561 -0.12734 0.42737 15 6 H 1S -0.09553 -0.32545 0.17122 0.27265 0.01840 16 7 H 1S -0.27089 0.09293 -0.31042 -0.21709 0.04655 17 8 C 1S -0.01900 -0.01253 -0.01544 -0.00801 0.04583 18 1PX -0.15599 0.44872 -0.19204 0.31095 -0.14262 19 1PY 0.40278 -0.07148 -0.38450 0.11575 -0.06660 20 1PZ 0.16552 0.15107 -0.08554 0.12701 0.42747 21 9 H 1S -0.09490 0.32565 -0.17132 0.27264 -0.01823 22 10 H 1S -0.27112 -0.09241 0.31041 -0.21693 -0.04669 11 12 13 14 15 O V V V V Eigenvalues -- -0.35897 0.01940 0.06363 0.16001 0.19572 1 1 C 1S 0.00544 0.00903 -0.00687 -0.27188 -0.03587 2 1PX -0.07209 0.08591 0.09134 0.57614 0.04514 3 1PY -0.11047 0.16844 0.21592 0.02100 -0.35082 4 1PZ 0.41747 -0.41350 -0.49338 0.12113 -0.20111 5 2 H 1S 0.06047 0.04690 -0.06008 -0.05921 0.39830 6 3 C 1S 0.00546 -0.00902 -0.00686 0.27190 -0.03597 7 1PX 0.07210 0.08591 -0.09131 0.57614 -0.04518 8 1PY -0.11042 -0.16841 0.21588 -0.02101 -0.35092 9 1PZ -0.41750 -0.41352 0.49340 0.12108 0.20109 10 4 H 1S 0.06049 -0.04692 -0.06006 0.05917 0.39844 11 5 C 1S -0.02266 0.02394 0.03301 -0.00371 -0.08209 12 1PX 0.07053 -0.07663 0.10623 0.13611 -0.01780 13 1PY -0.23447 0.23092 -0.13184 -0.00091 -0.29753 14 1PZ -0.49395 0.48078 -0.40998 0.03068 0.09022 15 6 H 1S 0.01034 -0.00733 -0.01031 0.21669 0.08774 16 7 H 1S 0.00858 0.00159 0.00257 -0.09529 -0.25124 17 8 C 1S -0.02267 -0.02396 0.03299 0.00378 -0.08219 18 1PX -0.07047 -0.07660 -0.10620 0.13615 0.01789 19 1PY -0.23441 -0.23090 -0.13182 0.00090 -0.29739 20 1PZ 0.49397 0.48080 0.41001 0.03064 -0.09010 21 9 H 1S 0.01036 0.00733 -0.01032 -0.21677 0.08771 22 10 H 1S 0.00855 -0.00156 0.00260 0.09521 -0.25095 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21447 0.21752 0.23286 0.23333 1 1 C 1S -0.24564 0.39080 -0.26596 -0.03783 -0.23280 2 1PX 0.04780 0.15184 -0.17548 0.22704 -0.20003 3 1PY -0.29881 -0.22592 0.14596 0.11863 0.04219 4 1PZ -0.07868 -0.03288 0.04434 0.08792 -0.00649 5 2 H 1S 0.43745 -0.14990 0.10887 -0.15279 0.17989 6 3 C 1S 0.24582 -0.39029 -0.26651 0.04778 -0.23078 7 1PX 0.04764 0.15153 0.17615 0.21813 0.20986 8 1PY 0.29841 0.22558 0.14683 -0.12118 0.03678 9 1PZ -0.07844 -0.03274 -0.04444 0.08801 0.01041 10 4 H 1S -0.43723 0.14977 0.10879 0.14558 0.18647 11 5 C 1S -0.07977 0.19024 0.09230 0.16832 0.41148 12 1PX -0.08030 0.22615 0.44264 -0.36813 -0.12709 13 1PY 0.18194 0.36109 0.12702 0.07711 0.09326 14 1PZ -0.10748 -0.11593 0.04455 -0.10276 -0.05844 15 6 H 1S -0.04528 0.02326 0.34991 -0.45109 -0.40265 16 7 H 1S 0.30224 0.13406 -0.13385 0.08725 -0.15011 17 8 C 1S 0.07946 -0.19035 0.09147 -0.18736 0.40369 18 1PX -0.07988 0.22716 -0.44256 -0.37268 0.11044 19 1PY -0.18207 -0.36133 0.12608 -0.08026 0.08978 20 1PZ -0.10738 -0.11581 -0.04492 -0.10467 0.05382 21 9 H 1S 0.04511 -0.02410 0.35051 0.46834 -0.38213 22 10 H 1S -0.30198 -0.13378 -0.13415 -0.07873 -0.15397 21 22 V V Eigenvalues -- 0.23590 0.24264 1 1 C 1S -0.17928 -0.01344 2 1PX -0.11313 0.02056 3 1PY -0.15675 -0.28359 4 1PZ -0.10918 -0.08057 5 2 H 1S 0.27954 0.20765 6 3 C 1S -0.17952 0.01317 7 1PX 0.11228 0.02076 8 1PY -0.15720 0.28319 9 1PZ 0.10911 -0.08031 10 4 H 1S 0.27972 -0.20711 11 5 C 1S -0.20168 0.37761 12 1PX -0.07808 0.06689 13 1PY 0.30224 -0.14892 14 1PZ -0.14593 0.06857 15 6 H 1S 0.02488 -0.16835 16 7 H 1S 0.42514 -0.40811 17 8 C 1S -0.20012 -0.37806 18 1PX 0.07935 0.06748 19 1PY 0.30231 0.14966 20 1PZ 0.14619 0.06897 21 9 H 1S 0.02269 0.16800 22 10 H 1S 0.42465 0.40929 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX 0.01172 0.97877 3 1PY 0.05838 0.02669 1.03803 4 1PZ 0.02507 0.00893 0.03111 0.99010 5 2 H 1S 0.56270 0.27314 0.68049 0.32708 0.85878 6 3 C 1S 0.26154 -0.46094 -0.02298 -0.10639 -0.02064 7 1PX 0.46093 -0.63717 -0.02239 -0.18272 -0.02967 8 1PY -0.02299 0.02242 0.09256 0.01955 0.01339 9 1PZ 0.10640 -0.18273 -0.01955 0.18142 0.01622 10 4 H 1S -0.02065 0.02967 0.01338 -0.01621 -0.00244 11 5 C 1S -0.00452 0.01082 0.00787 0.00457 0.03273 12 1PX -0.01840 0.02879 -0.00177 0.02111 0.04104 13 1PY 0.00052 0.00665 -0.01066 0.01218 0.00371 14 1PZ -0.01512 -0.00265 -0.03007 -0.01008 -0.07029 15 6 H 1S 0.05261 -0.07808 -0.00601 -0.01766 -0.01136 16 7 H 1S -0.01915 0.02846 0.00013 0.00390 0.00638 17 8 C 1S 0.32538 0.30030 -0.39600 -0.09580 -0.00798 18 1PX -0.32347 -0.11402 0.40483 -0.05715 0.00465 19 1PY 0.38969 0.39557 -0.19174 -0.39904 -0.02166 20 1PZ 0.09242 -0.05571 -0.40168 0.80015 -0.01315 21 9 H 1S -0.01424 0.00120 0.00991 0.00282 -0.02234 22 10 H 1S 0.00429 -0.01143 0.01451 0.00338 0.08889 6 7 8 9 10 6 3 C 1S 1.10584 7 1PX -0.01171 0.97877 8 1PY 0.05839 -0.02669 1.03802 9 1PZ -0.02507 0.00893 -0.03111 0.99009 10 4 H 1S 0.56272 -0.27314 0.68050 -0.32704 0.85878 11 5 C 1S 0.32539 -0.30031 -0.39603 0.09576 -0.00798 12 1PX 0.32345 -0.11401 -0.40484 -0.05722 -0.00465 13 1PY 0.38968 -0.39558 -0.19175 0.39905 -0.02166 14 1PZ -0.09241 -0.05572 0.40160 0.80016 0.01315 15 6 H 1S -0.01424 -0.00119 0.00991 -0.00282 -0.02233 16 7 H 1S 0.00428 0.01143 0.01453 -0.00337 0.08890 17 8 C 1S -0.00452 -0.01081 0.00787 -0.00457 0.03273 18 1PX 0.01840 0.02880 0.00177 0.02111 -0.04104 19 1PY 0.00052 -0.00665 -0.01066 -0.01219 0.00371 20 1PZ 0.01512 -0.00265 0.03007 -0.01008 0.07029 21 9 H 1S 0.05262 0.07809 -0.00601 0.01766 -0.01136 22 10 H 1S -0.01914 -0.02845 0.00013 -0.00390 0.00638 11 12 13 14 15 11 5 C 1S 1.11921 12 1PX -0.03932 1.09646 13 1PY -0.05134 -0.04589 1.06596 14 1PZ 0.00986 0.02892 -0.02951 1.04948 15 6 H 1S 0.55678 -0.79042 0.04355 -0.17546 0.85117 16 7 H 1S 0.55358 0.27017 -0.68652 0.34017 -0.00048 17 8 C 1S -0.01063 -0.01277 0.01815 0.03160 0.00387 18 1PX 0.01277 0.00767 0.00472 0.00014 -0.00206 19 1PY 0.01815 -0.00473 0.04755 0.09510 -0.00699 20 1PZ -0.03160 0.00015 -0.09510 -0.13969 0.00999 21 9 H 1S 0.00387 0.00206 -0.00699 -0.00999 0.00860 22 10 H 1S 0.00229 0.00958 -0.00111 -0.00728 -0.00278 16 17 18 19 20 16 7 H 1S 0.84623 17 8 C 1S 0.00229 1.11921 18 1PX -0.00958 0.03935 1.09644 19 1PY -0.00110 -0.05135 0.04587 1.06595 20 1PZ 0.00728 -0.00987 0.02891 0.02951 1.04947 21 9 H 1S -0.00279 0.55675 0.79043 0.04363 0.17546 22 10 H 1S 0.01505 0.55364 -0.27014 -0.68652 -0.34010 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00051 0.84624 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03803 4 1PZ 0.00000 0.00000 0.00000 0.99010 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 3 C 1S 1.10584 7 1PX 0.00000 0.97877 8 1PY 0.00000 0.00000 1.03802 9 1PZ 0.00000 0.00000 0.00000 0.99009 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 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 1.11921 12 1PX 0.00000 1.09646 13 1PY 0.00000 0.00000 1.06596 14 1PZ 0.00000 0.00000 0.00000 1.04948 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 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 0.84623 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06595 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04947 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 0.84624 Gross orbital populations: 1 1 1 C 1S 1.10584 2 1PX 0.97877 3 1PY 1.03803 4 1PZ 0.99010 5 2 H 1S 0.85878 6 3 C 1S 1.10584 7 1PX 0.97877 8 1PY 1.03802 9 1PZ 0.99009 10 4 H 1S 0.85878 11 5 C 1S 1.11921 12 1PX 1.09646 13 1PY 1.06596 14 1PZ 1.04948 15 6 H 1S 0.85117 16 7 H 1S 0.84623 17 8 C 1S 1.11921 18 1PX 1.09644 19 1PY 1.06595 20 1PZ 1.04947 21 9 H 1S 0.85116 22 10 H 1S 0.84624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112748 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112723 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858776 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331100 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851170 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 H 0.000000 0.000000 0.000000 0.000000 3 C 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 0.846230 0.000000 0.000000 0.000000 8 C 0.000000 4.331080 0.000000 0.000000 9 H 0.000000 0.000000 0.851156 0.000000 10 H 0.000000 0.000000 0.000000 0.846236 Mulliken charges: 1 1 C -0.112748 2 H 0.141220 3 C -0.112723 4 H 0.141224 5 C -0.331100 6 H 0.148830 7 H 0.153770 8 C -0.331080 9 H 0.148844 10 H 0.153764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028471 3 C 0.028500 5 C -0.028500 8 C -0.028472 APT charges: 1 1 C -0.085428 2 H 0.149124 3 C -0.085409 4 H 0.149132 5 C -0.427393 6 H 0.195535 7 H 0.168127 8 C -0.427362 9 H 0.195535 10 H 0.168122 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063696 3 C 0.063724 5 C -0.063732 8 C -0.063705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1429 Z= 0.0003 Tot= 0.1429 N-N= 7.061084694000D+01 E-N=-1.143421072208D+02 KE=-1.311232525523D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034315 -1.013626 2 O -0.942011 -0.919939 3 O -0.802838 -0.789251 4 O -0.683092 -0.673546 5 O -0.614254 -0.577738 6 O -0.544828 -0.475394 7 O -0.536662 -0.498279 8 O -0.471819 -0.460816 9 O -0.435014 -0.423373 10 O -0.413380 -0.383796 11 O -0.358966 -0.340406 12 V 0.019402 -0.241472 13 V 0.063629 -0.213444 14 V 0.160010 -0.164485 15 V 0.195722 -0.190124 16 V 0.210846 -0.215754 17 V 0.214466 -0.145134 18 V 0.217515 -0.160883 19 V 0.232857 -0.178441 20 V 0.233330 -0.205569 21 V 0.235903 -0.192249 22 V 0.242635 -0.194989 Total kinetic energy from orbitals=-1.311232525523D+01 Exact polarizability: 50.224 0.001 36.613 -3.198 0.000 11.212 Approx polarizability: 30.378 0.000 29.177 -1.591 0.000 7.178 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7597 -2.9363 -0.4926 0.0991 0.2655 1.2558 Low frequencies --- 77.6818 281.9222 431.5137 Diagonal vibrational polarizability: 1.8271887 3.0030974 5.6196010 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 -- 77.6796 281.9222 431.5136 Red. masses -- 1.6793 2.2367 1.3832 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.2004 0.7296 7.4070 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 1 -0.15 -0.17 0.44 0.03 -0.04 0.24 0.12 0.16 -0.20 3 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 0.05 -0.07 0.07 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 0.17 0.39 0.38 0.11 0.22 -0.27 0.06 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 0.17 -0.39 -0.38 0.11 -0.22 -0.27 -0.06 0.29 4 5 6 A A A Frequencies -- 601.6319 675.2875 915.4906 Red. masses -- 1.7113 1.3262 1.5074 Frc consts -- 0.3650 0.3563 0.7444 IR Inten -- 1.8324 0.5658 4.9949 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 1 -0.02 0.12 0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 3 6 0.09 -0.14 -0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 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 0.01 -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 -- 935.3996 973.0554 1038.7369 Red. masses -- 1.1658 1.3852 1.5460 Frc consts -- 0.6010 0.7728 0.9828 IR Inten -- 29.1169 4.7900 38.8445 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 1 -0.20 -0.19 0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 3 6 0.01 -0.02 -0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 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 -- 1045.1293 1046.8358 1136.9437 Red. masses -- 1.3425 1.3383 1.6112 Frc consts -- 0.8640 0.8641 1.2271 IR Inten -- 18.0265 134.6954 0.0663 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 1 -0.02 0.00 0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 3 6 0.00 -0.01 -0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 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 0.44 -0.07 -0.21 0.41 0.04 0.03 -0.01 10 1 -0.09 -0.20 0.46 -0.13 -0.17 0.46 0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.4524 1286.0903 1328.6603 Red. masses -- 1.1424 1.3848 1.0875 Frc consts -- 1.0677 1.3496 1.1311 IR Inten -- 0.3140 0.2035 10.9051 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 1 0.60 -0.28 0.03 0.50 -0.29 0.01 0.14 -0.04 0.02 3 6 -0.04 0.01 -0.03 0.09 -0.05 0.03 -0.03 -0.03 0.00 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 -0.04 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 0.04 0.03 -0.46 -0.18 10 1 -0.19 0.12 0.01 -0.33 0.16 0.02 0.46 -0.14 0.04 16 17 18 A A A Frequencies -- 1350.6122 1778.3562 1789.4571 Red. masses -- 1.2737 8.4045 9.0964 Frc consts -- 1.3689 15.6602 17.1618 IR Inten -- 24.5017 2.3234 0.9327 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 0.38 -0.29 -0.05 2 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 3 6 0.08 0.00 0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 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 -- 2721.5696 2723.6102 2746.4775 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7142 4.7343 4.8128 IR Inten -- 34.4661 0.0375 74.1396 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 1 0.13 0.33 0.16 0.12 0.30 0.14 -0.19 -0.50 -0.24 3 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 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 -0.30 -0.01 -0.05 7 1 -0.11 0.39 -0.18 0.11 -0.38 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 -0.38 0.02 -0.07 -0.43 0.02 -0.08 -0.30 0.01 -0.05 10 1 -0.10 -0.38 -0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 22 23 24 A A A Frequencies -- 2752.5502 2784.5551 2790.5986 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 127.8419 140.2389 75.3107 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 1 0.20 0.52 0.25 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 3 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.20 0.53 -0.25 -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 -0.05 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 0.25 -0.01 0.05 0.49 0.01 0.10 0.48 0.01 0.10 10 1 0.05 0.20 0.09 -0.15 -0.43 -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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 -- 83.88965 322.54766 390.88923 X 0.99998 0.00001 0.00661 Y -0.00001 1.00000 -0.00001 Z -0.00661 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03247 0.26853 0.22158 Rotational constants (GHZ): 21.51328 5.59527 4.61701 Zero-point vibrational energy 206186.0 (Joules/Mol) 49.27965 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.76 405.62 620.85 865.61 971.59 (Kelvin) 1317.19 1345.83 1400.01 1494.51 1503.71 1506.16 1635.81 1812.07 1850.39 1911.64 1943.23 2558.65 2574.63 3915.73 3918.66 3951.56 3960.30 4006.35 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129902 Sum of electronic and thermal Enthalpies= 0.130846 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.588 10.206 7.869 Vibration 1 0.599 1.964 3.949 Vibration 2 0.681 1.707 1.522 Vibration 3 0.793 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250177D-23 -23.601753 -54.345046 Total V=0 0.331464D+13 12.520437 28.829371 Vib (Bot) 0.435121D-35 -35.361390 -81.422609 Vib (Bot) 1 0.265213D+01 0.423595 0.975363 Vib (Bot) 2 0.681274D+00 -0.166678 -0.383790 Vib (Bot) 3 0.403308D+00 -0.394363 -0.908055 Vib (Bot) 4 0.247775D+00 -0.605943 -1.395236 Vib (V=0) 0.576501D+01 0.760800 1.751807 Vib (V=0) 1 0.319885D+01 0.504994 1.162792 Vib (V=0) 2 0.134506D+01 0.128743 0.296442 Vib (V=0) 3 0.114238D+01 0.057812 0.133117 Vib (V=0) 4 0.105803D+01 0.024496 0.056404 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368150D+05 4.566024 10.513660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073567 0.000019320 -0.000036203 2 1 0.000016407 -0.000003029 0.000011125 3 6 0.000084634 -0.000008146 0.000029044 4 1 -0.000020773 -0.000005270 -0.000006591 5 6 0.000003715 0.000021599 0.000002299 6 1 -0.000004685 -0.000003731 -0.000004054 7 1 -0.000008539 -0.000010629 -0.000001939 8 6 -0.000057071 0.000063859 -0.000044051 9 1 0.000053886 -0.000018952 0.000020540 10 1 0.000005993 -0.000055020 0.000029830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084634 RMS 0.000033523 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061432 RMS 0.000020437 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 --- 0.04660 0.04744 0.08558 0.08610 0.10481 Eigenvalues --- 0.10542 0.10954 0.11247 0.13355 0.14020 Eigenvalues --- 0.26894 0.26927 0.27509 0.27646 0.28095 Eigenvalues --- 0.28164 0.42706 0.77712 0.78876 Angle between quadratic step and forces= 74.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068760 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00001 0.00000 -0.00009 -0.00009 2.06692 R2 2.77915 0.00006 0.00000 0.00023 0.00023 2.77938 R3 2.51985 0.00001 0.00000 -0.00003 -0.00003 2.51982 R4 2.06701 -0.00001 0.00000 -0.00008 -0.00008 2.06692 R5 2.51986 -0.00001 0.00000 -0.00005 -0.00005 2.51982 R6 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R7 2.04299 0.00001 0.00000 0.00007 0.00007 2.04305 R8 2.04137 -0.00006 0.00000 -0.00024 -0.00024 2.04113 R9 2.04279 0.00006 0.00000 0.00026 0.00026 2.04305 A1 1.99627 -0.00001 0.00000 -0.00010 -0.00010 1.99617 A2 2.11985 0.00002 0.00000 0.00028 0.00028 2.12013 A3 2.16698 -0.00002 0.00000 -0.00019 -0.00019 2.16680 A4 1.99634 -0.00001 0.00000 -0.00016 -0.00016 1.99617 A5 2.16692 -0.00001 0.00000 -0.00013 -0.00013 2.16680 A6 2.11985 0.00002 0.00000 0.00029 0.00029 2.12013 A7 2.15115 0.00001 0.00000 0.00011 0.00011 2.15126 A8 2.15493 -0.00001 0.00000 -0.00010 -0.00010 2.15483 A9 1.97708 0.00000 0.00000 -0.00001 -0.00001 1.97708 A10 2.15097 0.00002 0.00000 0.00029 0.00029 2.15126 A11 2.15487 0.00000 0.00000 -0.00004 -0.00004 2.15483 A12 1.97733 -0.00002 0.00000 -0.00025 -0.00025 1.97708 D1 0.74987 0.00000 0.00000 0.00114 0.00114 0.75101 D2 -2.37834 0.00000 0.00000 0.00124 0.00124 -2.37710 D3 -2.37837 0.00000 0.00000 0.00127 0.00127 -2.37710 D4 0.77660 0.00000 0.00000 0.00137 0.00137 0.77798 D5 0.00166 0.00000 0.00000 0.00007 0.00007 0.00174 D6 -3.13220 0.00001 0.00000 0.00017 0.00017 -3.13203 D7 3.12900 0.00000 0.00000 -0.00007 -0.00007 3.12893 D8 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D9 3.12908 0.00000 0.00000 -0.00015 -0.00015 3.12893 D10 -0.00462 0.00000 0.00000 -0.00022 -0.00022 -0.00484 D11 0.00177 0.00000 0.00000 -0.00004 -0.00004 0.00174 D12 -3.13192 0.00000 0.00000 -0.00011 -0.00011 -3.13203 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001794 0.001800 YES RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-4.255294D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4707 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3335 -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) 1.0802 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.081 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.378 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4585 -DE/DX = 0.0 ! ! A3 A(3,1,8) 124.1589 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3817 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1555 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4582 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.2519 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.4684 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2784 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2413 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4648 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2926 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 42.9645 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.2688 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -136.2706 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 44.496 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0954 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.4619 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 179.2786 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -0.2786 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.283 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.2645 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.1016 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -179.4459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C4H6|JDN15|06-Mar-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.719459,0.543303,-0.15195|H,-1.085819,1.470353, -0.602273|C,0.719463,0.54335,0.151948|H,1.085847,1.470434,0.602175|C,1 .538317,-0.477946,-0.102081|H,2.595783,-0.457902,0.117137|H,1.213088,- 1.404819,-0.553651|C,-1.538319,-0.477968,0.102124|H,-2.595881,-0.45772 1,-0.117151|H,-1.213031,-1.404783,0.553518||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0464523|RMSD=4.968e-010|RMSF=3.352e-005|ZeroPoint=0.0785 321|Thermal=0.0834493|Dipole=-0.0000256,0.0562255,-0.0001075|DipoleDer iv=0.0629699,0.0161661,0.0055858,-0.005328,-0.1905547,0.0144349,0.0099 864,-0.0148077,-0.1287005,0.0673134,-0.0595275,-0.0002057,-0.0213449,0 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) 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 Tue Mar 06 10:28:23 2018.