Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1072. 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-Oct-2017 ****************************************** %chk=H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_MO.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6875 1.29167 0. H -1.05314 2.21834 0.45157 C 0.75133 1.2917 -0.30484 H 1.117 2.2184 -0.7563 C -1.50665 0.27083 -0.25472 H -2.564 0.29076 -0.03504 H -1.18169 -0.65565 -0.70737 C 1.57051 0.27082 -0.0501 H 1.24551 -0.65564 0.40256 H 2.62785 0.29075 -0.26982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.687500 1.291667 0.000000 2 1 0 -1.053141 2.218340 0.451566 3 6 0 0.751325 1.291701 -0.304838 4 1 0 1.116995 2.218403 -0.756302 5 6 0 -1.506650 0.270834 -0.254720 6 1 0 -2.564002 0.290765 -0.035036 7 1 0 -1.181694 -0.655647 -0.707366 8 6 0 1.570506 0.270819 -0.050101 9 1 0 1.245510 -0.655639 0.402556 10 1 0 2.627845 0.290751 -0.269823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093768 0.000000 3 C 1.470763 2.164926 0.000000 4 H 2.164956 2.483634 1.093760 0.000000 5 C 1.333413 2.120681 2.478534 3.305771 0.000000 6 H 2.127038 2.497004 3.473623 4.217316 1.080116 7 H 2.129936 3.101524 2.773221 3.680561 1.081135 8 C 2.478554 3.305757 1.333472 2.120725 3.083952 9 H 2.773189 3.680483 2.129967 3.101546 2.977373 10 H 3.473636 4.217305 2.127076 2.497033 4.134571 6 7 8 9 10 6 H 0.000000 7 H 1.805131 0.000000 8 C 4.134584 2.977405 0.000000 9 H 3.949626 2.668941 1.081131 0.000000 10 H 5.197153 3.949646 1.080111 1.805159 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 -0.719420 0.543097 0.152412 2 1 0 -1.085061 1.469770 0.603978 3 6 0 0.719405 0.543131 -0.152426 4 1 0 1.085075 1.469833 -0.603890 5 6 0 -1.538570 -0.477736 -0.102308 6 1 0 -2.595922 -0.457804 0.117376 7 1 0 -1.213614 -1.404217 -0.554954 8 6 0 1.538586 -0.477751 0.102311 9 1 0 1.213590 -1.404209 0.554968 10 1 0 2.595925 -0.457820 -0.117411 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5182932 5.5934375 4.6169927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359506493240 1.026304945742 0.288016876374 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 -2.050467473733 2.777463277445 1.141352947297 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 1.359478709922 1.026368618118 -0.288043458522 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 2.050495237408 2.777581457940 -1.141186777379 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 -2.907476065301 -0.902789522426 -0.193334164194 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 -4.905581763349 -0.865124965885 0.221808431583 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 -2.293398592448 -2.653585010359 -1.048711139340 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 2.907506042858 -0.902819105131 0.193339707391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.293352236200 -2.653570868125 1.048737469524 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 4.905587190489 -0.865153508831 -0.221874697979 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 70.6098467415 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) = 0.464522530147E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-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=9.75D-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=8.85D-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 -0.94202 -0.80281 -0.68313 -0.61421 Alpha occ. eigenvalues -- -0.54481 -0.53675 -0.47187 -0.43498 -0.41328 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01945 0.06357 0.15998 0.19576 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 -0.94202 -0.80281 -0.68313 -0.61421 1 1 C 1S 0.50846 -0.32398 -0.28401 -0.30964 0.00227 2 1PX 0.05417 0.22634 -0.23249 0.14592 0.29111 3 1PY -0.08922 0.10311 -0.23127 -0.13392 -0.30508 4 1PZ -0.03974 0.01370 -0.01215 -0.12971 -0.11806 5 2 H 1S 0.18140 -0.13795 -0.19870 -0.27757 -0.26568 6 3 C 1S 0.50837 0.32411 -0.28400 0.30966 0.00226 7 1PX -0.05422 0.22630 0.23250 0.14592 -0.29110 8 1PY -0.08919 -0.10311 -0.23127 0.13394 -0.30508 9 1PZ 0.03974 0.01371 0.01214 -0.12970 0.11803 10 4 H 1S 0.18136 0.13801 -0.19869 0.27759 -0.26568 11 5 C 1S 0.36784 -0.47755 0.37314 0.22774 -0.04127 12 1PX 0.11688 -0.02859 -0.10606 -0.12953 0.34811 13 1PY 0.10337 -0.09703 -0.13101 -0.29616 -0.14098 14 1PZ 0.02206 -0.02767 -0.01884 -0.11776 -0.09476 15 6 H 1S 0.12217 -0.21092 0.22888 0.17460 -0.25328 16 7 H 1S 0.14536 -0.17416 0.22754 0.26519 0.14759 17 8 C 1S 0.36773 0.47762 0.37317 -0.22773 -0.04127 18 1PX -0.11686 -0.02861 0.10606 -0.12952 -0.34809 19 1PY 0.10334 0.09704 -0.13100 0.29614 -0.14096 20 1PZ -0.02205 -0.02768 0.01883 -0.11775 0.09475 21 9 H 1S 0.14532 0.17419 0.22755 -0.26517 0.14758 22 10 H 1S 0.12213 0.21095 0.22889 -0.17459 -0.25327 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53675 -0.47187 -0.43498 -0.41328 1 1 C 1S 0.00867 0.05362 0.08176 -0.05075 -0.02546 2 1PX -0.31058 -0.04404 0.06047 -0.40062 0.08568 3 1PY -0.30636 -0.24110 0.20648 0.14843 -0.32706 4 1PZ -0.00028 -0.24797 0.25016 0.11144 0.38950 5 2 H 1S -0.11295 -0.17834 0.25730 0.23391 -0.14553 6 3 C 1S 0.00865 -0.05362 -0.08175 -0.05076 0.02548 7 1PX 0.31057 -0.04428 0.06039 0.40067 0.08545 8 1PY -0.30616 0.24137 -0.20654 0.14856 0.32694 9 1PZ 0.00007 -0.24796 0.25014 -0.11118 0.38948 10 4 H 1S -0.11278 0.17843 -0.25734 0.23393 0.14543 11 5 C 1S -0.01896 0.01247 -0.01536 0.00806 0.04586 12 1PX 0.15674 0.44831 0.19217 0.31087 0.14290 13 1PY 0.40261 0.07138 -0.38439 -0.11582 -0.06726 14 1PZ 0.16575 -0.15134 -0.08625 -0.12739 0.42748 15 6 H 1S -0.09538 -0.32543 -0.17141 -0.27262 -0.01828 16 7 H 1S -0.27094 0.09249 0.31053 0.21710 -0.04660 17 8 C 1S -0.01897 -0.01246 0.01536 0.00804 -0.04587 18 1PX -0.15639 0.44846 0.19224 -0.31074 0.14305 19 1PY 0.40256 -0.07170 0.38441 -0.11571 0.06726 20 1PZ -0.16587 -0.15120 -0.08632 0.12758 0.42731 21 9 H 1S -0.27100 -0.09229 -0.31059 0.21706 0.04650 22 10 H 1S -0.09512 0.32552 0.17147 -0.27256 0.01841 11 12 13 14 15 O V V V V Eigenvalues -- -0.35902 0.01945 0.06357 0.15998 0.19576 1 1 C 1S -0.00547 0.00905 0.00687 0.27188 -0.03608 2 1PX -0.07233 -0.08616 0.09156 0.57610 -0.04538 3 1PY 0.11080 0.16894 -0.21645 -0.02110 -0.35048 4 1PZ -0.41738 -0.41332 0.49303 -0.12153 -0.20149 5 2 H 1S -0.06063 0.04700 0.06018 0.05925 0.39834 6 3 C 1S -0.00548 -0.00904 0.00688 -0.27190 -0.03592 7 1PX 0.07234 -0.08617 -0.09151 0.57610 0.04533 8 1PY 0.11084 -0.16895 -0.21640 0.02109 -0.35049 9 1PZ 0.41749 -0.41343 -0.49297 -0.12149 0.20147 10 4 H 1S -0.06062 -0.04700 0.06017 -0.05920 0.39821 11 5 C 1S 0.02272 -0.02402 -0.03305 -0.00372 -0.08187 12 1PX -0.07057 0.07673 -0.10646 0.13602 -0.01768 13 1PY 0.23500 -0.23143 0.13230 -0.00096 -0.29741 14 1PZ -0.49353 0.48036 -0.40995 -0.03071 -0.09050 15 6 H 1S -0.01040 0.00734 0.01035 0.21664 0.08775 16 7 H 1S -0.00858 -0.00156 -0.00261 -0.09534 -0.25144 17 8 C 1S 0.02272 0.02402 -0.03306 0.00370 -0.08194 18 1PX 0.07061 0.07675 0.10646 0.13600 0.01773 19 1PY 0.23505 0.23146 0.13226 0.00093 -0.29744 20 1PZ 0.49362 0.48043 0.40987 -0.03072 0.09052 21 9 H 1S -0.00859 0.00157 -0.00260 0.09531 -0.25139 22 10 H 1S -0.01039 -0.00735 0.01034 -0.21660 0.08777 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 0.24497 -0.39055 -0.26698 -0.04255 -0.23211 2 1PX 0.04818 0.15143 0.17625 -0.22259 0.20494 3 1PY 0.29880 0.22484 0.14688 0.12023 0.03915 4 1PZ 0.07881 0.03266 0.04462 0.08835 -0.00867 5 2 H 1S -0.43693 0.15051 0.10896 -0.14963 0.18360 6 3 C 1S -0.24490 0.39148 -0.26583 0.04305 -0.23189 7 1PX 0.04824 0.15207 -0.17584 -0.22218 -0.20523 8 1PY -0.29894 -0.22521 0.14612 -0.12024 0.03897 9 1PZ 0.07884 0.03275 -0.04449 0.08828 0.00878 10 4 H 1S 0.43699 -0.15103 0.10864 0.14918 0.18371 11 5 C 1S -0.07940 0.19028 0.09253 -0.17773 0.40701 12 1PX -0.07962 0.22623 0.44286 0.37067 -0.11897 13 1PY 0.18265 0.36050 0.12729 -0.07889 0.09213 14 1PZ 0.10793 0.11603 -0.04454 -0.10413 0.05661 15 6 H 1S -0.04509 0.02327 0.34990 0.45998 -0.39234 16 7 H 1S 0.30253 0.13355 -0.13382 -0.08345 -0.15095 17 8 C 1S 0.07933 -0.19069 0.09204 0.17716 0.40737 18 1PX -0.07948 0.22753 -0.44216 0.37050 0.11963 19 1PY -0.18275 -0.36089 0.12612 0.07857 0.09204 20 1PZ 0.10795 0.11590 0.04494 -0.10398 -0.05671 21 9 H 1S -0.30253 -0.13304 -0.13437 0.08350 -0.15104 22 10 H 1S 0.04501 -0.02420 0.34976 -0.45942 -0.39316 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17899 -0.01333 2 1PX 0.11207 -0.02105 3 1PY -0.15711 -0.28331 4 1PZ -0.10949 -0.08062 5 2 H 1S 0.27943 0.20734 6 3 C 1S -0.17893 0.01349 7 1PX -0.11219 -0.02093 8 1PY -0.15715 0.28328 9 1PZ 0.10950 -0.08061 10 4 H 1S 0.27946 -0.20745 11 5 C 1S -0.20186 -0.37809 12 1PX -0.07819 -0.06671 13 1PY 0.30179 0.14903 14 1PZ 0.14623 0.06877 15 6 H 1S 0.02486 0.16878 16 7 H 1S 0.42510 0.40847 17 8 C 1S -0.20174 0.37793 18 1PX 0.07839 -0.06672 19 1PY 0.30179 -0.14913 20 1PZ -0.14627 0.06881 21 9 H 1S 0.42508 -0.40846 22 10 H 1S 0.02461 -0.16867 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX -0.01169 0.97875 3 1PY 0.05836 -0.02665 1.03796 4 1PZ 0.02513 -0.00895 0.03118 0.99015 5 2 H 1S 0.56273 -0.27270 0.68020 0.32799 0.85877 6 3 C 1S 0.26148 0.46083 -0.02298 -0.10670 -0.02063 7 1PX -0.46082 -0.63701 0.02242 0.18322 0.02969 8 1PY -0.02300 -0.02244 0.09261 0.01958 0.01344 9 1PZ 0.10669 0.18322 -0.01958 0.18095 0.01624 10 4 H 1S -0.02063 -0.02969 0.01343 -0.01624 -0.00237 11 5 C 1S 0.32542 -0.30046 -0.39584 -0.09603 -0.00798 12 1PX 0.32357 -0.11407 -0.40509 0.05715 -0.00465 13 1PY 0.38957 -0.39590 -0.19067 -0.39990 -0.02166 14 1PZ 0.09266 0.05574 -0.40257 0.79926 -0.01317 15 6 H 1S -0.01424 -0.00119 0.00991 0.00282 -0.02233 16 7 H 1S 0.00429 0.01144 0.01450 0.00339 0.08891 17 8 C 1S -0.00453 -0.01081 0.00785 0.00459 0.03268 18 1PX 0.01839 0.02878 0.00177 -0.02119 -0.04105 19 1PY 0.00049 -0.00662 -0.01074 0.01215 0.00352 20 1PZ -0.01516 0.00264 -0.03011 -0.01014 -0.07040 21 9 H 1S -0.01914 -0.02847 0.00013 0.00393 0.00638 22 10 H 1S 0.05261 0.07808 -0.00600 -0.01772 -0.01134 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.01169 0.97875 8 1PY 0.05836 0.02665 1.03796 9 1PZ -0.02514 -0.00895 -0.03117 0.99015 10 4 H 1S 0.56275 0.27271 0.68021 -0.32794 0.85877 11 5 C 1S -0.00453 0.01081 0.00785 -0.00459 0.03268 12 1PX -0.01839 0.02878 -0.00177 -0.02119 0.04105 13 1PY 0.00049 0.00662 -0.01073 -0.01215 0.00352 14 1PZ 0.01516 0.00263 0.03010 -0.01014 0.07039 15 6 H 1S 0.05261 -0.07809 -0.00600 0.01772 -0.01134 16 7 H 1S -0.01915 0.02847 0.00013 -0.00393 0.00638 17 8 C 1S 0.32540 0.30045 -0.39582 0.09604 -0.00798 18 1PX -0.32357 -0.11409 0.40509 0.05717 0.00466 19 1PY 0.38955 0.39590 -0.19071 0.39991 -0.02166 20 1PZ -0.09268 0.05571 0.40255 0.79928 0.01317 21 9 H 1S 0.00428 -0.01144 0.01450 -0.00339 0.08889 22 10 H 1S -0.01424 0.00119 0.00991 -0.00283 -0.02232 11 12 13 14 15 11 5 C 1S 1.11919 12 1PX -0.03935 1.09642 13 1PY -0.05133 -0.04585 1.06591 14 1PZ -0.00990 -0.02899 0.02955 1.04961 15 6 H 1S 0.55679 -0.79032 0.04345 0.17586 0.85116 16 7 H 1S 0.55356 0.26993 -0.68620 -0.34102 -0.00047 17 8 C 1S -0.01058 -0.01277 0.01822 -0.03166 0.00386 18 1PX 0.01277 0.00770 0.00470 -0.00005 -0.00206 19 1PY 0.01822 -0.00470 0.04779 -0.09508 -0.00701 20 1PZ 0.03166 -0.00005 0.09508 -0.13912 -0.01001 21 9 H 1S 0.00229 0.00957 -0.00111 0.00727 -0.00279 22 10 H 1S 0.00386 0.00206 -0.00701 0.01001 0.00861 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11921 18 1PX -0.00957 0.03935 1.09641 19 1PY -0.00111 -0.05133 0.04586 1.06591 20 1PZ -0.00728 0.00990 -0.02898 -0.02954 1.04960 21 9 H 1S 0.01499 0.55357 -0.26996 -0.68619 0.34101 22 10 H 1S -0.00279 0.55680 0.79031 0.04345 -0.17587 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00048 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99015 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 1.10586 7 1PX 0.00000 0.97875 8 1PY 0.00000 0.00000 1.03796 9 1PZ 0.00000 0.00000 0.00000 0.99015 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 1.11919 12 1PX 0.00000 1.09642 13 1PY 0.00000 0.00000 1.06591 14 1PZ 0.00000 0.00000 0.00000 1.04961 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 1.11921 18 1PX 0.00000 0.00000 1.09641 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04960 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97875 3 1PY 1.03796 4 1PZ 0.99015 5 2 H 1S 0.85877 6 3 C 1S 1.10586 7 1PX 0.97875 8 1PY 1.03796 9 1PZ 0.99015 10 4 H 1S 0.85877 11 5 C 1S 1.11919 12 1PX 1.09642 13 1PY 1.06591 14 1PZ 1.04961 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11921 18 1PX 1.09641 19 1PY 1.06591 20 1PZ 1.04960 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858767 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 0.858767 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331135 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851159 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 0.846218 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.112720 2 H 0.141233 3 C -0.112723 4 H 0.141233 5 C -0.331135 6 H 0.148841 7 H 0.153782 8 C -0.331127 9 H 0.153779 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028513 3 C 0.028510 5 C -0.028513 8 C -0.028511 APT charges: 1 1 C -0.085362 2 H 0.149121 3 C -0.085380 4 H 0.149127 5 C -0.427462 6 H 0.195528 7 H 0.168169 8 C -0.427451 9 H 0.168166 10 H 0.195526 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063758 3 C 0.063747 5 C -0.063764 8 C -0.063759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1429 Z= 0.0001 Tot= 0.1429 N-N= 7.060984674153D+01 E-N=-1.143401555343D+02 KE=-1.311228648041D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034298 -1.013609 2 O -0.942016 -0.919944 3 O -0.802814 -0.789232 4 O -0.683131 -0.673587 5 O -0.614209 -0.577693 6 O -0.544806 -0.475370 7 O -0.536747 -0.498324 8 O -0.471875 -0.460889 9 O -0.434983 -0.423347 10 O -0.413280 -0.383708 11 O -0.359015 -0.340440 12 V 0.019452 -0.241441 13 V 0.063569 -0.213490 14 V 0.159983 -0.164497 15 V 0.195756 -0.190131 16 V 0.210836 -0.215627 17 V 0.214457 -0.145284 18 V 0.217530 -0.160810 19 V 0.232870 -0.178394 20 V 0.233341 -0.205514 21 V 0.235903 -0.192335 22 V 0.242620 -0.195022 Total kinetic energy from orbitals=-1.311228648041D+01 Exact polarizability: 50.207 -0.001 36.597 3.207 0.000 11.235 Approx polarizability: 30.370 -0.001 29.162 1.597 0.000 7.194 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.2537 -0.3093 -0.0825 0.2897 2.1450 5.3123 Low frequencies --- 77.7715 281.9750 431.2445 Diagonal vibrational polarizability: 1.8279222 3.0003591 5.6191300 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 -- 77.7700 281.9750 431.2445 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1993 0.7324 7.4244 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 0.25 -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 -0.25 -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 0.17 0.18 0.39 -0.38 0.11 0.22 0.27 0.07 0.29 10 1 0.04 0.05 -0.07 -0.22 -0.35 -0.07 -0.04 -0.02 -0.49 4 5 6 A A A Frequencies -- 601.7489 675.1751 915.4024 Red. masses -- 1.7105 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8426 0.5709 5.0030 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 0.26 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 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 10 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 7 8 9 A A A Frequencies -- 935.3105 972.9261 1038.6854 Red. masses -- 1.1660 1.3853 1.5462 Frc consts -- 0.6010 0.7726 0.9829 IR Inten -- 28.9640 4.8057 38.7567 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 0.15 0.05 0.22 0.00 -0.10 -0.20 -0.34 0.20 0.09 10 1 -0.06 0.03 -0.23 0.03 0.02 0.08 0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1581 1046.8495 1136.8897 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.1328 134.7627 0.0666 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 0.19 0.46 0.13 0.18 0.46 -0.27 0.12 0.00 10 1 0.09 0.18 0.43 0.08 0.21 0.42 -0.04 -0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3528 1285.9397 1328.6342 Red. masses -- 1.1427 1.3860 1.0874 Frc consts -- 1.0677 1.3504 1.1309 IR Inten -- 0.3131 0.2111 10.9251 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 -0.03 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 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 10 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 16 17 18 A A A Frequencies -- 1350.5156 1778.3405 1789.4514 Red. masses -- 1.2727 8.4048 9.0942 Frc consts -- 1.3677 15.6606 17.1575 IR Inten -- 24.4631 2.3409 0.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.02 0.26 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 -0.29 -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 -0.28 0.07 9 1 0.42 -0.12 -0.04 0.11 0.17 -0.10 -0.10 -0.17 0.08 10 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5829 2723.6180 2746.5741 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7346 4.8129 IR Inten -- 34.3678 0.0504 73.6841 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 0.29 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 0.29 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 -0.11 -0.38 0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 10 1 -0.39 0.02 0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.6327 2784.5698 2790.6025 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8380 IR Inten -- 128.3375 140.9544 74.7241 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 0.53 0.26 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 -0.26 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 0.05 -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 -0.03 0.01 9 1 0.05 0.20 -0.09 0.15 0.42 -0.21 0.15 0.43 -0.21 10 1 0.24 -0.01 -0.05 -0.49 -0.01 0.10 -0.49 -0.01 0.10 ------------------- - 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 -- 83.87009 322.65333 390.89107 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) 1.03271 0.26844 0.22158 Rotational constants (GHZ): 21.51829 5.59344 4.61699 Zero-point vibrational energy 206182.1 (Joules/Mol) 49.27870 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.89 405.70 620.46 865.78 971.43 (Kelvin) 1317.06 1345.70 1399.82 1494.43 1503.75 1506.18 1635.73 1811.93 1850.18 1911.61 1943.09 2558.63 2574.62 3915.75 3918.67 3951.70 3960.42 4006.37 4015.05 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= 0.051311 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.625 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.207 7.867 Vibration 1 0.599 1.964 3.946 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250378D-23 -23.601403 -54.344239 Total V=0 0.331199D+13 12.520089 28.828569 Vib (Bot) 0.435451D-35 -35.361061 -81.421852 Vib (Bot) 1 0.264901D+01 0.423084 0.974187 Vib (Bot) 2 0.681128D+00 -0.166771 -0.384005 Vib (Bot) 3 0.403645D+00 -0.394001 -0.907221 Vib (Bot) 4 0.247696D+00 -0.606080 -1.395551 Vib (V=0) 0.576011D+01 0.760431 1.750956 Vib (V=0) 1 0.319579D+01 0.504578 1.161834 Vib (V=0) 2 0.134495D+01 0.128705 0.296354 Vib (V=0) 3 0.114260D+01 0.057892 0.133302 Vib (V=0) 4 0.105799D+01 0.024482 0.056371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368168D+05 4.566046 10.513709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000196 0.000010211 0.000022369 2 1 -0.000006159 0.000007134 -0.000004878 3 6 0.000049772 -0.000052922 -0.000000287 4 1 0.000004115 0.000004465 0.000001013 5 6 -0.000004031 -0.000012717 -0.000005011 6 1 -0.000001718 -0.000002207 0.000001683 7 1 0.000000425 0.000000069 -0.000003886 8 6 -0.000044910 0.000047670 -0.000013591 9 1 0.000001202 0.000000223 0.000001301 10 1 0.000001109 -0.000001927 0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052922 RMS 0.000018926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00039 0.00681 0.01049 0.02285 0.02774 Eigenvalues --- 0.05124 0.05271 0.07079 0.07374 0.09368 Eigenvalues --- 0.11602 0.12182 0.14996 0.18724 0.23744 Eigenvalues --- 0.25168 0.34990 0.45215 0.52054 0.60666 Eigenvalues --- 0.62260 0.77430 1.50142 1.52291 Angle between quadratic step and forces= 86.92 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000018 0.000006 0.000000 0.000014 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.29919 0.00000 0.00000 -0.00005 -0.00005 -1.29924 Y1 2.44090 0.00001 0.00000 0.00029 0.00031 2.44121 Z1 0.00000 0.00002 0.00000 -0.00019 -0.00016 -0.00016 X2 -1.99015 -0.00001 0.00000 -0.00055 -0.00053 -1.99068 Y2 4.19205 0.00001 0.00000 0.00066 0.00068 4.19274 Z2 0.85334 0.00000 0.00000 -0.00134 -0.00131 0.85203 X3 1.41980 0.00005 0.00000 0.00008 0.00008 1.41987 Y3 2.44096 -0.00005 0.00000 0.00024 0.00025 2.44121 Z3 -0.57606 0.00000 0.00000 0.00025 0.00024 -0.57582 X4 2.11081 0.00000 0.00000 0.00052 0.00050 2.11132 Y4 4.19217 0.00000 0.00000 0.00058 0.00059 4.19277 Z4 -1.42920 0.00000 0.00000 0.00126 0.00124 -1.42797 X5 -2.84716 0.00000 0.00000 0.00032 0.00032 -2.84684 Y5 0.51180 -0.00001 0.00000 -0.00019 -0.00017 0.51164 Z5 -0.48135 -0.00001 0.00000 0.00035 0.00040 -0.48096 X6 -4.84526 0.00000 0.00000 0.00025 0.00025 -4.84501 Y6 0.54947 0.00000 0.00000 -0.00039 -0.00037 0.54910 Z6 -0.06621 0.00000 0.00000 0.00003 0.00011 -0.06610 X7 -2.23308 0.00000 0.00000 0.00076 0.00074 -2.23234 Y7 -1.23899 0.00000 0.00000 -0.00042 -0.00040 -1.23939 Z7 -1.33673 0.00000 0.00000 0.00112 0.00116 -1.33557 X8 2.96783 -0.00004 0.00000 -0.00035 -0.00035 2.96748 Y8 0.51177 0.00005 0.00000 -0.00016 -0.00014 0.51163 Z8 -0.09468 -0.00001 0.00000 -0.00036 -0.00040 -0.09508 X9 2.35367 0.00000 0.00000 -0.00071 -0.00070 2.35298 Y9 -1.23898 0.00000 0.00000 -0.00045 -0.00044 -1.23942 Z9 0.76072 0.00000 0.00000 -0.00120 -0.00123 0.75949 X10 4.96591 0.00000 0.00000 -0.00026 -0.00026 4.96565 Y10 0.54944 0.00000 0.00000 -0.00035 -0.00033 0.54910 Z10 -0.50989 0.00000 0.00000 0.00002 -0.00004 -0.50993 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-8.848053D-09 Optimization completed. -- Stationary point found. 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IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. 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 Mon Oct 23 14:19:35 2017.