Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4272. 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 28-Nov-2016 ****************************************** %chk=D:\Transition State Computational Experiment\Exercise\Exercise 1\Butadiene opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcall freq pm6 geom=connectivity integral=grid=ultrafine,pop=f ull gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57895 -1.13003 0. C -0.1839 1.28623 -0.0012 C -1.57873 1.28615 -0.00168 C -2.27633 0.07795 -0.00068 H -2.11397 -2.05666 0.00044 H 0.35104 2.21291 -0.00126 H -2.12885 2.23843 -0.00263 H -3.37593 0.07813 -0.00086 H -0.50895 -1.13006 0.00009 H 0.35115 0.35961 -0.00077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3948 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3948 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0998 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 120.0 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 120.0 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 120.0 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0047 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.0113 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.984 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.008 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 119.992 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.9798 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.0056 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 0.0202 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 179.9944 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) -179.9563 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,7) 0.031 calculate D2E/DX2 analytically ! ! D7 D(10,2,3,4) 0.0437 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,7) -179.969 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -0.0376 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 179.9881 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) 179.975 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) 0.0007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.578947 -1.130031 0.000000 2 6 0 -0.183903 1.286229 -0.001199 3 6 0 -1.578728 1.286151 -0.001678 4 6 0 -2.276329 0.077945 -0.000682 5 1 0 -2.113972 -2.056664 0.000438 6 1 0 0.351045 2.212906 -0.001257 7 1 0 -2.128850 2.238432 -0.002631 8 1 0 -3.375933 0.078128 -0.000862 9 1 0 -0.508947 -1.130060 0.000085 10 1 0 0.351148 0.359612 -0.000774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790065 0.000000 3 C 2.416183 1.394825 0.000000 4 C 1.394829 2.416236 1.395138 0.000000 5 H 1.070000 3.860065 3.385395 2.140774 0.000000 6 H 3.860065 1.070000 2.140771 3.385433 4.930065 7 H 3.413055 2.165528 1.099761 2.165516 4.295123 8 H 2.165365 3.412999 2.165471 1.099604 2.479896 9 H 1.070000 2.438054 2.642444 2.140774 1.853294 10 H 2.438095 1.070000 2.140771 2.642532 3.451841 6 7 8 9 10 6 H 0.000000 7 H 2.480027 0.000000 8 H 4.295072 2.494420 0.000000 9 H 3.451812 3.737757 3.111162 0.000000 10 H 1.853294 3.111328 3.737696 1.720141 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 1.395019 -0.565430 0.000041 2 6 0 -1.395045 -0.565414 -0.000056 3 6 0 -0.697553 0.642494 0.000167 4 6 0 0.697585 0.642516 -0.000181 5 1 0 2.465019 -0.565413 0.000100 6 1 0 -2.465045 -0.565343 -0.000495 7 1 0 -1.247181 1.595060 0.000407 8 1 0 1.247239 1.594886 -0.000203 9 1 0 0.860034 -1.492086 0.000152 10 1 0 -0.860107 -1.492097 0.000213 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1632375 6.7151501 4.9026035 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.636204584899 -1.068508698297 0.000077025581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.636253776507 -1.068477092902 -0.000105044953 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.318183260122 1.214137373834 0.000315736198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.318245291096 1.214178687058 -0.000342439985 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.658211538422 -1.068476070439 0.000188328821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.658260560648 -1.068342583619 -0.000934996912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.356830734111 3.014226850232 0.000769853420 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.356940294060 3.013898345780 -0.000384458634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.625229361212 -2.819634403916 0.000287493354 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 -1.625366935130 -2.819653756198 0.000402118907 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 71.2995251346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.620974874823E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0047 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=4.11D-01 Max=3.96D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.41D-02 Max=3.01D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=8.83D-03 Max=3.72D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.72D-04 Max=5.83D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=8.74D-05 Max=3.59D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.16D-05 Max=4.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=1.06D-06 Max=4.52D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=1.29D-07 Max=5.01D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-08 Max=4.32D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.42D-10 Max=3.50D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 35.33 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 -- -1.04501 -0.91136 -0.82046 -0.66684 -0.62939 Alpha occ. eigenvalues -- -0.55129 -0.50624 -0.46064 -0.45226 -0.43584 Alpha occ. eigenvalues -- -0.33412 Alpha virt. eigenvalues -- -0.00290 0.06997 0.17638 0.18073 0.20615 Alpha virt. eigenvalues -- 0.21045 0.21708 0.22307 0.23362 0.23595 Alpha virt. eigenvalues -- 0.24921 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04501 -0.91136 -0.82046 -0.66684 -0.62939 1 1 C 1S 0.36099 -0.47553 0.36917 0.25035 0.08519 2 1PX -0.11245 -0.01019 0.05455 0.11075 0.37100 3 1PY 0.09964 -0.10557 -0.14757 -0.30747 0.13927 4 1PZ -0.00001 0.00002 0.00001 0.00006 -0.00001 5 2 C 1S 0.36093 0.47565 0.36905 -0.25042 0.08507 6 1PX 0.11245 -0.01016 -0.05454 0.11098 -0.37090 7 1PY 0.09961 0.10557 -0.14757 0.30743 0.13952 8 1PZ 0.00002 0.00001 0.00000 0.00007 -0.00009 9 3 C 1S 0.50573 0.31522 -0.30261 0.31349 0.01499 10 1PX 0.09772 -0.22429 -0.20387 -0.19224 -0.32728 11 1PY -0.10249 -0.10461 -0.24428 0.14175 0.24324 12 1PZ -0.00005 -0.00001 0.00001 0.00008 0.00004 13 4 C 1S 0.50578 -0.31520 -0.30259 -0.31344 0.01479 14 1PX -0.09769 -0.22428 0.20389 -0.19251 0.32715 15 1PY -0.10250 0.10454 -0.24432 -0.14189 0.24320 16 1PZ 0.00006 -0.00002 -0.00003 0.00006 -0.00005 17 5 H 1S 0.11883 -0.23004 0.20636 0.19900 0.28056 18 6 H 1S 0.11881 0.23009 0.20630 -0.19917 0.28043 19 7 H 1S 0.16650 0.15310 -0.19657 0.28508 0.25071 20 8 H 1S 0.16656 -0.15315 -0.19658 -0.28525 0.25056 21 9 H 1S 0.17162 -0.15994 0.25493 0.23275 -0.16658 22 10 H 1S 0.17161 0.16002 0.25488 -0.23270 -0.16673 6 7 8 9 10 O O O O O Eigenvalues -- -0.55129 -0.50624 -0.46064 -0.45226 -0.43584 1 1 C 1S -0.00715 -0.06615 -0.00918 -0.01808 -0.00003 2 1PX -0.07081 0.50449 -0.33834 -0.10558 -0.00002 3 1PY 0.44777 0.00769 -0.02042 -0.41466 -0.00054 4 1PZ -0.00011 0.00006 0.00017 -0.00053 0.41375 5 2 C 1S -0.00715 0.06613 -0.00918 0.01809 0.00004 6 1PX 0.07083 0.50460 0.33803 -0.10620 -0.00063 7 1PY 0.44773 -0.00773 -0.01958 0.41470 0.00069 8 1PZ 0.00001 0.00024 0.00055 -0.00074 0.41374 9 3 C 1S 0.02324 0.05952 -0.02960 -0.05786 -0.00006 10 1PX -0.20039 0.00929 -0.46025 0.01167 0.00044 11 1PY -0.38258 -0.26507 0.09793 -0.36596 -0.00075 12 1PZ -0.00006 0.00005 0.00059 -0.00105 0.57341 13 4 C 1S 0.02325 -0.05953 -0.02951 0.05791 0.00008 14 1PX 0.20040 0.00938 0.46025 0.01075 -0.00023 15 1PY -0.38259 0.26507 0.09858 0.36574 0.00053 16 1PZ -0.00004 0.00002 0.00025 -0.00093 0.57342 17 5 H 1S -0.06131 0.33645 -0.27372 -0.08888 -0.00001 18 6 H 1S -0.06130 -0.33653 -0.27348 0.08941 0.00041 19 7 H 1S -0.15317 -0.14239 0.24093 -0.30414 -0.00069 20 8 H 1S -0.15315 0.14242 0.24147 0.30362 0.00032 21 9 H 1S -0.28314 -0.18328 0.17282 0.28070 0.00031 22 10 H 1S -0.28313 0.18332 0.17220 -0.28104 -0.00061 11 12 13 14 15 O V V V V Eigenvalues -- -0.33412 -0.00290 0.06997 0.17638 0.18073 1 1 C 1S -0.00002 0.00002 -0.00004 -0.06539 0.13267 2 1PX 0.00007 -0.00003 0.00001 0.20184 -0.10549 3 1PY -0.00015 0.00011 0.00001 -0.13859 0.38704 4 1PZ -0.57965 0.57343 0.40495 0.00006 -0.00005 5 2 C 1S -0.00001 -0.00001 -0.00003 0.06506 0.13275 6 1PX -0.00031 -0.00021 0.00014 0.20160 0.10600 7 1PY 0.00003 0.00000 -0.00005 0.13767 0.38731 8 1PZ 0.57966 0.57341 -0.40498 0.00016 -0.00002 9 3 C 1S 0.00003 -0.00005 0.00003 0.14813 -0.07709 10 1PX 0.00016 -0.00011 0.00008 0.59124 0.06039 11 1PY -0.00011 0.00008 -0.00014 0.09943 0.42645 12 1PZ 0.40497 -0.41374 0.57967 -0.00015 0.00016 13 4 C 1S 0.00009 0.00009 0.00006 -0.14800 -0.07766 14 1PX -0.00016 -0.00012 -0.00002 0.59133 -0.05892 15 1PY -0.00003 -0.00004 -0.00008 -0.10053 0.42610 16 1PZ -0.40496 -0.41376 -0.57964 -0.00010 -0.00010 17 5 H 1S 0.00004 0.00002 0.00002 -0.19870 -0.00287 18 6 H 1S 0.00008 -0.00005 0.00007 0.19873 -0.00233 19 7 H 1S -0.00008 -0.00001 0.00007 0.10792 -0.31229 20 8 H 1S -0.00002 -0.00006 0.00000 -0.10706 -0.31230 21 9 H 1S 0.00000 -0.00001 -0.00001 0.05808 0.18036 22 10 H 1S -0.00006 0.00004 -0.00006 -0.05850 0.18024 16 17 18 19 20 V V V V V Eigenvalues -- 0.20615 0.21045 0.21708 0.22307 0.23362 1 1 C 1S 0.21995 -0.22229 -0.00854 0.35776 -0.17669 2 1PX -0.10994 0.34597 -0.02577 0.06240 -0.30441 3 1PY 0.32211 -0.03743 -0.23140 -0.23792 -0.19997 4 1PZ -0.00004 0.00002 0.00006 0.00004 0.00001 5 2 C 1S -0.22048 -0.22165 0.00984 0.35782 -0.17653 6 1PX -0.11079 -0.34568 -0.02442 -0.06216 0.30464 7 1PY -0.32252 -0.03586 0.23063 -0.23831 -0.20021 8 1PZ -0.00001 -0.00015 -0.00003 -0.00004 0.00012 9 3 C 1S 0.49495 0.30331 0.13440 0.11349 0.19944 10 1PX 0.04864 -0.21195 -0.03673 -0.07338 -0.18977 11 1PY -0.16977 -0.05192 0.41906 0.14663 0.09207 12 1PZ -0.00008 0.00002 0.00008 0.00005 -0.00001 13 4 C 1S -0.49403 0.30410 -0.13495 0.11401 0.19979 14 1PX 0.04930 0.21172 -0.03707 0.07345 0.18976 15 1PY 0.16960 -0.05386 -0.41860 0.14742 0.09234 16 1PZ -0.00011 0.00003 -0.00001 -0.00002 0.00003 17 5 H 1S -0.08192 -0.16996 0.03188 -0.31699 0.39575 18 6 H 1S 0.08151 -0.17022 -0.03157 -0.31681 0.39585 19 7 H 1S -0.22240 -0.27483 -0.43820 -0.20861 -0.26927 20 8 H 1S 0.22163 -0.27387 0.43847 -0.20964 -0.26977 21 9 H 1S 0.06148 0.29229 -0.24152 -0.35650 -0.14937 22 10 H 1S -0.06101 0.29314 0.23952 -0.35709 -0.14983 21 22 V V Eigenvalues -- 0.23595 0.24921 1 1 C 1S 0.22422 -0.32138 2 1PX 0.38059 0.15327 3 1PY 0.02697 0.21276 4 1PZ 0.00001 -0.00002 5 2 C 1S -0.22426 0.32144 6 1PX 0.38057 0.15321 7 1PY -0.02690 -0.21267 8 1PZ 0.00013 0.00007 9 3 C 1S -0.10449 0.00075 10 1PX -0.23317 -0.06856 11 1PY 0.04187 0.22104 12 1PZ 0.00003 0.00003 13 4 C 1S 0.10438 -0.00092 14 1PX -0.23326 -0.06870 15 1PY -0.04196 -0.22112 16 1PZ 0.00005 0.00003 17 5 H 1S -0.48271 0.07791 18 6 H 1S 0.48272 -0.07800 19 7 H 1S -0.05996 -0.16120 20 8 H 1S 0.06013 0.16143 21 9 H 1S 0.02194 0.49224 22 10 H 1S -0.02186 -0.49220 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13499 2 1PX 0.03175 1.10157 3 1PY -0.05888 0.04460 1.05941 4 1PZ 0.00002 -0.00002 0.00001 1.01437 5 2 C 1S -0.03933 0.02718 0.02025 0.00002 1.13498 6 1PX -0.02718 0.01113 0.01456 0.00013 -0.03176 7 1PY 0.02025 -0.01456 -0.05134 0.00003 -0.05888 8 1PZ -0.00004 0.00004 -0.00008 -0.32962 -0.00001 9 3 C 1S -0.00415 0.01640 0.00586 0.00001 0.29311 10 1PX -0.00901 0.02166 -0.01613 0.00002 -0.23974 11 1PY 0.00953 0.00815 0.00716 -0.00002 -0.42804 12 1PZ 0.00001 -0.00002 0.00001 0.00503 -0.00007 13 4 C 1S 0.29309 -0.25441 0.42659 -0.00019 -0.00415 14 1PX 0.23972 -0.08373 0.32910 0.00007 0.00902 15 1PY -0.42806 0.32100 -0.46128 0.00021 0.00953 16 1PZ 0.00007 -0.00007 0.00021 0.94399 -0.00001 17 5 H 1S 0.56899 0.80488 0.00228 0.00001 0.01450 18 6 H 1S 0.01450 -0.00963 -0.00826 0.00000 0.56900 19 7 H 1S 0.04253 -0.03363 0.05642 -0.00003 -0.01145 20 8 H 1S -0.01144 0.00483 -0.02788 0.00005 0.04252 21 9 H 1S 0.56737 -0.40061 -0.69303 0.00009 0.00177 22 10 H 1S 0.00177 -0.02141 -0.00285 -0.00001 0.56737 6 7 8 9 10 6 1PX 1.10157 7 1PY -0.04461 1.05941 8 1PZ -0.00001 0.00000 1.01439 9 3 C 1S 0.25445 0.42661 0.00014 1.10701 10 1PX -0.08376 -0.32912 0.00005 -0.03182 0.99538 11 1PY -0.32101 -0.46123 -0.00026 0.06162 -0.03750 12 1PZ -0.00033 -0.00008 0.94399 0.00003 0.00002 13 4 C 1S -0.01640 0.00585 0.00000 0.28896 0.49254 14 1PX 0.02166 0.01614 0.00004 -0.49255 -0.64529 15 1PY -0.00815 0.00716 0.00003 -0.00595 0.00411 16 1PZ -0.00002 -0.00001 0.00502 0.00011 0.00018 17 5 H 1S 0.00963 -0.00826 0.00001 0.04715 0.06282 18 6 H 1S -0.80488 0.00232 -0.00023 -0.01316 0.00105 19 7 H 1S -0.00483 -0.02790 -0.00001 0.56701 -0.39983 20 8 H 1S 0.03363 0.05642 0.00004 -0.02004 -0.02409 21 9 H 1S 0.02141 -0.00286 0.00000 -0.01830 -0.02156 22 10 H 1S 0.40058 -0.69305 0.00012 0.00029 0.00824 11 12 13 14 15 11 1PY 1.04106 12 1PZ 0.00000 0.98561 13 4 C 1S -0.00595 -0.00009 1.10699 14 1PX -0.00412 0.00013 0.03181 0.99538 15 1PY 0.10043 0.00000 0.06161 0.03749 1.04106 16 1PZ -0.00003 0.32962 -0.00005 0.00000 -0.00001 17 5 H 1S -0.00415 -0.00002 -0.01316 -0.00105 0.01300 18 6 H 1S 0.01300 -0.00002 0.04715 -0.06282 -0.00415 19 7 H 1S 0.69515 0.00012 -0.02004 0.02410 0.00172 20 8 H 1S 0.00172 -0.00001 0.56705 0.39985 0.69510 21 9 H 1S 0.00088 0.00000 0.00029 -0.00824 0.01862 22 10 H 1S 0.01862 0.00003 -0.01830 0.02156 0.00089 16 17 18 19 20 16 1PZ 0.98563 17 5 H 1S 0.00000 0.85544 18 6 H 1S 0.00003 0.00048 0.85544 19 7 H 1S 0.00001 -0.01272 -0.01558 0.85641 20 8 H 1S -0.00006 -0.01557 -0.01271 -0.01312 0.85643 21 9 H 1S -0.00001 -0.01436 -0.00004 0.00859 0.07811 22 10 H 1S -0.00002 -0.00004 -0.01436 0.07812 0.00859 21 22 21 9 H 1S 0.84873 22 10 H 1S 0.07976 0.84873 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13499 2 1PX 0.00000 1.10157 3 1PY 0.00000 0.00000 1.05941 4 1PZ 0.00000 0.00000 0.00000 1.01437 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13498 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.10157 7 1PY 0.00000 1.05941 8 1PZ 0.00000 0.00000 1.01439 9 3 C 1S 0.00000 0.00000 0.00000 1.10701 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99538 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04106 12 1PZ 0.00000 0.98561 13 4 C 1S 0.00000 0.00000 1.10699 14 1PX 0.00000 0.00000 0.00000 0.99538 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04106 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98563 17 5 H 1S 0.00000 0.85544 18 6 H 1S 0.00000 0.00000 0.85544 19 7 H 1S 0.00000 0.00000 0.00000 0.85641 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85643 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 0.84873 22 10 H 1S 0.00000 0.84873 Gross orbital populations: 1 1 1 C 1S 1.13499 2 1PX 1.10157 3 1PY 1.05941 4 1PZ 1.01437 5 2 C 1S 1.13498 6 1PX 1.10157 7 1PY 1.05941 8 1PZ 1.01439 9 3 C 1S 1.10701 10 1PX 0.99538 11 1PY 1.04106 12 1PZ 0.98561 13 4 C 1S 1.10699 14 1PX 0.99538 15 1PY 1.04106 16 1PZ 0.98563 17 5 H 1S 0.85544 18 6 H 1S 0.85544 19 7 H 1S 0.85641 20 8 H 1S 0.85643 21 9 H 1S 0.84873 22 10 H 1S 0.84873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.310338 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310347 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129063 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129063 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855442 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855440 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.856415 0.000000 0.000000 0.000000 8 H 0.000000 0.856428 0.000000 0.000000 9 H 0.000000 0.000000 0.848731 0.000000 10 H 0.000000 0.000000 0.000000 0.848732 Mulliken charges: 1 1 C -0.310338 2 C -0.310347 3 C -0.129063 4 C -0.129063 5 H 0.144558 6 H 0.144560 7 H 0.143585 8 H 0.143572 9 H 0.151269 10 H 0.151268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014512 2 C -0.014519 3 C 0.014523 4 C 0.014509 APT charges: 1 1 C -0.393212 2 C -0.393235 3 C -0.111547 4 C -0.111593 5 H 0.201452 6 H 0.201454 7 H 0.161433 8 H 0.161431 9 H 0.141908 10 H 0.141908 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049852 2 C -0.049873 3 C 0.049886 4 C 0.049839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1147 Z= 0.0002 Tot= 0.1147 N-N= 7.129952513459D+01 E-N=-1.157453253869D+02 KE=-1.310262738037D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.045013 -1.025205 2 O -0.911357 -0.894833 3 O -0.820465 -0.807934 4 O -0.666842 -0.660703 5 O -0.629385 -0.595240 6 O -0.551292 -0.490976 7 O -0.506241 -0.478811 8 O -0.460639 -0.435322 9 O -0.452262 -0.433917 10 O -0.435839 -0.403495 11 O -0.334117 -0.324879 12 V -0.002897 -0.255453 13 V 0.069970 -0.207058 14 V 0.176381 -0.137070 15 V 0.180728 -0.166916 16 V 0.206151 -0.185660 17 V 0.210452 -0.199070 18 V 0.217078 -0.187771 19 V 0.223075 -0.219212 20 V 0.233616 -0.190239 21 V 0.235950 -0.179398 22 V 0.249207 -0.193956 Total kinetic energy from orbitals=-1.310262738037D+01 Exact polarizability: 56.951 -0.002 42.046 0.010 -0.001 6.993 Approx polarizability: 34.265 0.000 35.474 0.005 -0.001 4.391 Calling FoFJK, ICntrl= 100127 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 -0.044085862 0.046787775 -0.000019371 2 6 -0.062573533 0.014785333 -0.000036851 3 6 0.078539053 0.046145562 0.000015201 4 6 -0.000613595 -0.091096010 0.000004668 5 1 0.003304678 -0.004296168 0.000008284 6 1 0.005372465 -0.000713859 -0.000013317 7 1 0.002509038 -0.004659047 0.000011599 8 1 0.005213981 0.000167990 0.000011498 9 1 0.003872088 -0.007536549 0.000002824 10 1 0.008461686 0.000414971 0.000015466 ------------------------------------------------------------------- Cartesian Forces: Max 0.091096010 RMS 0.028937232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064628350 RMS 0.018893711 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00397 0.01698 0.01731 0.02905 0.03099 Eigenvalues --- 0.05117 0.05170 0.08440 0.08444 0.10561 Eigenvalues --- 0.10902 0.11628 0.12288 0.15730 0.24874 Eigenvalues --- 0.26996 0.27227 0.27457 0.27931 0.28065 Eigenvalues --- 0.39569 0.49386 0.58617 0.78122 RFO step: Lambda=-2.64732437D-02 EMin=-3.97297907D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14923081 RMS(Int)= 0.05939004 Iteration 2 RMS(Cart)= 0.09602484 RMS(Int)= 0.00393747 Iteration 3 RMS(Cart)= 0.00615906 RMS(Int)= 0.00035923 Iteration 4 RMS(Cart)= 0.00001542 RMS(Int)= 0.00035915 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 -0.04873 0.00000 -0.12017 -0.12017 2.51568 R2 2.02201 0.00207 0.00000 0.01666 0.01666 2.03866 R3 2.02201 0.00387 0.00000 0.02121 0.02121 2.04321 R4 2.63584 -0.04874 0.00000 -0.12016 -0.12016 2.51567 R5 2.02201 0.00207 0.00000 0.01666 0.01666 2.03866 R6 2.02201 0.00387 0.00000 0.02120 0.02120 2.04321 R7 2.63643 0.06463 0.00000 0.11586 0.11586 2.75229 R8 2.07825 -0.00529 0.00000 -0.01170 -0.01170 2.06655 R9 2.07795 -0.00521 0.00000 -0.01143 -0.01143 2.06652 A1 2.09440 0.00167 0.00000 0.04876 0.04876 2.14315 A2 2.09440 0.00678 0.00000 0.04119 0.04119 2.13558 A3 2.09440 -0.00846 0.00000 -0.08996 -0.08996 2.00443 A4 2.09440 0.00167 0.00000 0.04876 0.04876 2.14315 A5 2.09440 0.00678 0.00000 0.04119 0.04119 2.13558 A6 2.09440 -0.00846 0.00000 -0.08995 -0.08996 2.00444 A7 2.09448 0.02897 0.00000 0.05347 0.05320 2.14768 A8 2.09459 -0.01432 0.00000 0.01375 0.01345 2.10805 A9 2.09411 -0.01465 0.00000 -0.06722 -0.06747 2.02665 A10 2.09440 0.02898 0.00000 0.05352 0.05325 2.14765 A11 2.09453 -0.01432 0.00000 0.01382 0.01352 2.10805 A12 2.09426 -0.01467 0.00000 -0.06732 -0.06758 2.02668 D1 -3.14124 -0.00001 0.00000 -0.00119 -0.00167 3.14028 D2 -0.00010 0.00000 0.00000 0.04322 0.04370 0.04360 D3 0.00035 -0.00001 0.00000 0.00467 0.00419 0.00454 D4 3.14150 0.00001 0.00000 0.04908 0.04956 -3.09213 D5 -3.14083 -0.00002 0.00000 -0.00136 -0.00183 3.14052 D6 0.00054 -0.00001 0.00000 0.04296 0.04343 0.04397 D7 0.00076 -0.00001 0.00000 0.00447 0.00400 0.00476 D8 -3.14105 -0.00001 0.00000 0.04879 0.04926 -3.09179 D9 -0.00066 0.00001 0.00000 0.41518 0.41418 0.41353 D10 3.14138 -0.00001 0.00000 0.37075 0.37076 -2.77104 D11 3.14116 0.00000 0.00000 0.37087 0.37087 -2.77116 D12 0.00001 -0.00001 0.00000 0.32644 0.32744 0.32745 Item Value Threshold Converged? Maximum Force 0.064628 0.000450 NO RMS Force 0.018894 0.000300 NO Maximum Displacement 0.637244 0.001800 NO RMS Displacement 0.238856 0.001200 NO Predicted change in Energy=-1.545983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658665 -1.169962 0.089090 2 6 0 -0.189134 1.375207 -0.090363 3 6 0 -1.507213 1.276451 0.068092 4 6 0 -2.232080 0.020814 -0.070418 5 1 0 -2.199909 -2.097542 -0.013335 6 1 0 0.343471 2.307749 0.012283 7 1 0 -2.114273 2.162744 0.272677 8 1 0 -3.302961 0.103266 -0.276039 9 1 0 -0.612056 -1.279696 0.337300 10 1 0 0.429403 0.523618 -0.337848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.944420 0.000000 3 C 2.451187 1.331237 0.000000 4 C 1.331238 2.451205 1.456448 0.000000 5 H 1.078814 4.013619 3.445328 2.119369 0.000000 6 H 4.013593 1.078814 2.119368 3.445341 5.086849 7 H 3.368711 2.111439 1.093569 2.172432 4.270735 8 H 2.111431 3.368712 2.172440 1.093555 2.475741 9 H 1.081221 2.722180 2.721703 2.117082 1.820191 10 H 2.722227 1.081221 2.117079 2.721731 3.726804 6 7 8 9 10 6 H 0.000000 7 H 2.475750 0.000000 8 H 4.270754 2.440393 0.000000 9 H 3.726718 3.756491 3.087027 0.000000 10 H 1.820192 3.087031 3.756468 2.189155 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 1.470934 -0.510454 -0.061145 2 6 0 -1.470946 -0.510439 0.061139 3 6 0 -0.723433 0.581597 -0.083337 4 6 0 0.723448 0.581601 0.083333 5 1 0 2.542670 -0.505462 0.062137 6 1 0 -2.542655 -0.505469 -0.062368 7 1 0 -1.183383 1.550374 -0.297371 8 1 0 1.183404 1.550337 0.297470 9 1 0 1.047561 -1.471831 -0.317171 10 1 0 -1.047616 -1.471782 0.317365 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4372955 6.0742392 4.7390733 Standard basis: VSTO-6G (5D, 7F) 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 71.0490390958 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: "D:\Transition State Computational Experiment\Exercise\Exercise 1\Butadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001845 -0.000003 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475475110756E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0036 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=3.68D-01 Max=3.35D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.39D-02 Max=2.48D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.44D-03 Max=3.17D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.93D-04 Max=3.71D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.29D-05 Max=3.13D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.96D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=8.42D-07 Max=3.54D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.27D-07 Max=5.20D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.42D-08 Max=6.32D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=7.24D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.41 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. Calling FoFJK, ICntrl= 100127 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 0.000687030 -0.006154236 0.000335277 2 6 0.005673755 0.002480291 -0.000328885 3 6 -0.002637147 0.008679457 -0.002182444 4 6 -0.008824990 -0.002058181 0.002164225 5 1 0.001058203 -0.001407059 0.000525854 6 1 0.001747186 -0.000211830 -0.000530794 7 1 -0.000970583 -0.000809817 0.001610725 8 1 0.000210116 0.001246699 -0.001602144 9 1 0.000258756 -0.003080099 -0.000289696 10 1 0.002797674 0.001314774 0.000297882 ------------------------------------------------------------------- Cartesian Forces: Max 0.008824990 RMS 0.003083054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013056189 RMS 0.004295593 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -1.45D-02 DEPred=-1.55D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 8.04D-01 DXNew= 5.0454D-01 2.4112D+00 Trust test= 9.41D-01 RLast= 8.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00042 0.01881 0.02009 0.02745 0.02830 Eigenvalues --- 0.04875 0.04875 0.08631 0.08663 0.10710 Eigenvalues --- 0.11055 0.11219 0.11401 0.14460 0.18661 Eigenvalues --- 0.27022 0.27097 0.27782 0.28098 0.28118 Eigenvalues --- 0.28493 0.45945 0.79103 0.81118 RFO step: Lambda=-1.48957804D-03 EMin=-4.15144716D-04 Quintic linear search produced a step of 0.06656. Iteration 1 RMS(Cart)= 0.10976227 RMS(Int)= 0.11396488 Iteration 2 RMS(Cart)= 0.10985891 RMS(Int)= 0.04448402 Iteration 3 RMS(Cart)= 0.07073672 RMS(Int)= 0.00192732 Iteration 4 RMS(Cart)= 0.00255475 RMS(Int)= 0.00003763 Iteration 5 RMS(Cart)= 0.00000205 RMS(Int)= 0.00003761 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51568 0.01045 -0.00800 0.01154 0.00354 2.51921 R2 2.03866 0.00063 0.00111 0.00150 0.00261 2.04128 R3 2.04321 0.00050 0.00141 -0.00275 -0.00134 2.04187 R4 2.51567 0.01045 -0.00800 0.01154 0.00354 2.51921 R5 2.03866 0.00063 0.00111 0.00150 0.00261 2.04128 R6 2.04321 0.00050 0.00141 -0.00275 -0.00134 2.04187 R7 2.75229 0.01306 0.00771 0.01670 0.02441 2.77670 R8 2.06655 0.00018 -0.00078 -0.00045 -0.00123 2.06532 R9 2.06652 0.00019 -0.00076 -0.00044 -0.00120 2.06532 A1 2.14315 0.00025 0.00325 0.00510 0.00833 2.15149 A2 2.13558 0.00298 0.00274 0.01627 0.01900 2.15458 A3 2.00443 -0.00323 -0.00599 -0.02141 -0.02741 1.97702 A4 2.14315 0.00025 0.00325 0.00510 0.00833 2.15149 A5 2.13558 0.00298 0.00274 0.01627 0.01900 2.15458 A6 2.00444 -0.00323 -0.00599 -0.02142 -0.02741 1.97702 A7 2.14768 0.00752 0.00354 0.00130 0.00480 2.15247 A8 2.10805 -0.00244 0.00090 0.01649 0.01734 2.12539 A9 2.02665 -0.00505 -0.00449 -0.01715 -0.02169 2.00496 A10 2.14765 0.00752 0.00354 0.00132 0.00481 2.15246 A11 2.10805 -0.00244 0.00090 0.01648 0.01734 2.12539 A12 2.02668 -0.00505 -0.00450 -0.01717 -0.02171 2.00497 D1 3.14028 0.00017 -0.00011 -0.00864 -0.00871 3.13156 D2 0.04360 -0.00057 0.00291 -0.02583 -0.02296 0.02064 D3 0.00454 0.00002 0.00028 0.00072 0.00104 0.00558 D4 -3.09213 -0.00073 0.00330 -0.01647 -0.01321 -3.10534 D5 3.14052 0.00017 -0.00012 -0.00887 -0.00895 3.13158 D6 0.04397 -0.00058 0.00289 -0.02615 -0.02330 0.02067 D7 0.00476 0.00001 0.00027 0.00052 0.00083 0.00559 D8 -3.09179 -0.00074 0.00328 -0.01676 -0.01353 -3.10532 D9 0.41353 -0.00027 0.02757 0.48412 0.51178 0.92531 D10 -2.77104 0.00048 0.02468 0.50135 0.52603 -2.24502 D11 -2.77116 0.00049 0.02469 0.50144 0.52612 -2.24504 D12 0.32745 0.00124 0.02179 0.51867 0.54037 0.86782 Item Value Threshold Converged? Maximum Force 0.013056 0.000450 NO RMS Force 0.004296 0.000300 NO Maximum Displacement 0.727361 0.001800 NO RMS Displacement 0.287170 0.001200 NO Predicted change in Energy=-1.471687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724007 -1.209183 0.199268 2 6 0 -0.187753 1.451352 -0.200594 3 6 0 -1.458964 1.243411 0.142868 4 6 0 -2.179271 -0.004484 -0.145148 5 1 0 -2.258567 -2.125349 -0.004962 6 1 0 0.338208 2.372479 0.003648 7 1 0 -2.053729 2.013004 0.641317 8 1 0 -3.142724 0.125544 -0.644469 9 1 0 -0.791626 -1.366373 0.722203 10 1 0 0.415014 0.722248 -0.722691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.098130 0.000000 3 C 2.467518 1.333111 0.000000 4 C 1.333111 2.467524 1.469366 0.000000 5 H 1.080197 4.137551 3.465510 2.126971 0.000000 6 H 4.137547 1.080197 2.126971 3.465515 5.193628 7 H 3.269039 2.122766 1.092919 2.168997 4.193519 8 H 2.122768 3.269043 2.169002 1.092918 2.501444 9 H 1.080511 3.025854 2.755348 2.128990 1.804641 10 H 3.025863 1.080511 2.128990 2.755360 3.971396 6 7 8 9 10 6 H 0.000000 7 H 2.501441 0.000000 8 H 4.193526 2.530151 0.000000 9 H 3.971380 3.608274 3.101817 0.000000 10 H 1.804641 3.101816 3.608279 2.811768 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 1.544683 -0.466383 -0.116415 2 6 0 -1.544686 -0.466379 0.116416 3 6 0 -0.711569 0.530393 -0.182828 4 6 0 0.711573 0.530396 0.182826 5 1 0 2.592764 -0.461419 0.144979 6 1 0 -2.592763 -0.461415 -0.144995 7 1 0 -1.053109 1.430029 -0.700974 8 1 0 1.053116 1.430027 0.700981 9 1 0 1.243422 -1.352697 -0.656038 10 1 0 -1.243436 -1.352689 0.656051 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7609250 5.5325236 4.6568545 Standard basis: VSTO-6G (5D, 7F) 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 70.6250641346 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: "D:\Transition State Computational Experiment\Exercise\Exercise 1\Butadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000001 0.007717 -0.000002 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465605511261E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0036 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=3.58D-01 Max=3.09D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.08D-02 Max=2.26D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.02D-03 Max=3.08D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.31D-04 Max=3.62D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=6.98D-05 Max=2.68D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.67D-06 Max=2.96D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.91D-07 Max=3.42D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 15 RMS=1.54D-07 Max=5.24D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.51D-08 Max=7.31D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=8.87D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.59 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. Calling FoFJK, ICntrl= 100127 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 -0.001046931 -0.000749673 -0.000034267 2 6 0.000125874 0.001280726 0.000034237 3 6 0.000721838 0.001651686 -0.001802124 4 6 -0.001068428 -0.001450949 0.001800711 5 1 -0.000003101 -0.000014890 0.000061145 6 1 0.000011204 0.000010290 -0.000061584 7 1 -0.000063331 -0.000378456 0.000731794 8 1 0.000296389 0.000244084 -0.000730722 9 1 0.000632427 -0.000090207 -0.000474141 10 1 0.000394059 -0.000502612 0.000474951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802124 RMS 0.000794589 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002212014 RMS 0.000702651 Search for a local minimum. Step number 3 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 -- analytic derivatives used. DE= -9.87D-04 DEPred=-1.47D-03 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 8.4853D-01 3.1658D+00 Trust test= 6.71D-01 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.01946 0.02097 0.02570 0.02738 Eigenvalues --- 0.04661 0.04754 0.08569 0.08606 0.10386 Eigenvalues --- 0.10571 0.10898 0.11118 0.13348 0.13494 Eigenvalues --- 0.26922 0.26942 0.27506 0.27662 0.28124 Eigenvalues --- 0.28186 0.43080 0.77888 0.79091 RFO step: Lambda=-2.20981023D-04 EMin= 7.04297127D-04 Quintic linear search produced a step of -0.05350. Iteration 1 RMS(Cart)= 0.07383019 RMS(Int)= 0.00248338 Iteration 2 RMS(Cart)= 0.00361047 RMS(Int)= 0.00001433 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00001408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51921 0.00051 -0.00019 0.00069 0.00050 2.51971 R2 2.04128 0.00000 -0.00014 -0.00002 -0.00016 2.04112 R3 2.04187 0.00033 0.00007 0.00114 0.00121 2.04308 R4 2.51921 0.00051 -0.00019 0.00069 0.00050 2.51971 R5 2.04128 0.00000 -0.00014 -0.00002 -0.00016 2.04112 R6 2.04187 0.00033 0.00007 0.00114 0.00121 2.04308 R7 2.77670 0.00221 -0.00131 0.00401 0.00270 2.77940 R8 2.06532 0.00010 0.00007 0.00163 0.00169 2.06701 R9 2.06532 0.00010 0.00006 0.00163 0.00169 2.06701 A1 2.15149 0.00005 -0.00045 0.00024 -0.00022 2.15127 A2 2.15458 -0.00003 -0.00102 0.00122 0.00019 2.15478 A3 1.97702 -0.00001 0.00147 -0.00137 0.00009 1.97712 A4 2.15149 0.00005 -0.00045 0.00024 -0.00022 2.15127 A5 2.15458 -0.00003 -0.00102 0.00122 0.00019 2.15478 A6 1.97702 -0.00001 0.00147 -0.00137 0.00009 1.97712 A7 2.15247 0.00161 -0.00026 0.01502 0.01473 2.16720 A8 2.12539 -0.00050 -0.00093 -0.00422 -0.00518 2.12021 A9 2.00496 -0.00111 0.00116 -0.01040 -0.00927 1.99569 A10 2.15246 0.00161 -0.00026 0.01503 0.01474 2.16720 A11 2.12539 -0.00050 -0.00093 -0.00422 -0.00518 2.12021 A12 2.00497 -0.00111 0.00116 -0.01041 -0.00928 1.99569 D1 3.13156 0.00020 0.00047 -0.00366 -0.00320 3.12837 D2 0.02064 -0.00029 0.00123 -0.02028 -0.01905 0.00159 D3 0.00558 -0.00037 -0.00006 -0.01093 -0.01099 -0.00540 D4 -3.10534 -0.00086 0.00071 -0.02755 -0.02684 -3.13219 D5 3.13158 0.00020 0.00048 -0.00369 -0.00321 3.12837 D6 0.02067 -0.00029 0.00125 -0.02033 -0.01908 0.00159 D7 0.00559 -0.00037 -0.00004 -0.01095 -0.01099 -0.00540 D8 -3.10532 -0.00086 0.00072 -0.02759 -0.02687 -3.13219 D9 0.92531 -0.00057 -0.02738 -0.11268 -0.14006 0.78525 D10 -2.24502 -0.00011 -0.02814 -0.09704 -0.12519 -2.37021 D11 -2.24504 -0.00011 -0.02815 -0.09702 -0.12517 -2.37021 D12 0.86782 0.00035 -0.02891 -0.08139 -0.11030 0.75752 Item Value Threshold Converged? Maximum Force 0.002212 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.201950 0.001800 NO RMS Displacement 0.073970 0.001200 NO Predicted change in Energy=-1.095398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714286 -1.211334 0.175217 2 6 0 -0.181051 1.444021 -0.176534 3 6 0 -1.467577 1.254434 0.118074 4 6 0 -2.193137 -0.002525 -0.120368 5 1 0 -2.265075 -2.124652 0.004543 6 1 0 0.334355 2.377766 -0.005879 7 1 0 -2.077044 2.051079 0.554350 8 1 0 -3.187425 0.126741 -0.557532 9 1 0 -0.740535 -1.375481 0.615393 10 1 0 0.448358 0.682600 -0.615823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086332 0.000000 3 C 2.478737 1.333374 0.000000 4 C 1.333374 2.478737 1.470794 0.000000 5 H 1.080115 4.136589 3.473775 2.127017 0.000000 6 H 4.136589 1.080114 2.127017 3.473774 5.198934 7 H 3.304341 2.120731 1.093814 2.164719 4.215966 8 H 2.120731 3.304341 2.164719 1.093814 2.497084 9 H 1.081153 2.981570 2.773512 2.129884 1.805164 10 H 2.981570 1.081153 2.129884 2.773512 3.953256 6 7 8 9 10 6 H 0.000000 7 H 2.497083 0.000000 8 H 4.215965 2.484411 0.000000 9 H 3.953256 3.678491 3.101563 0.000000 10 H 1.805164 3.101563 3.678490 2.676763 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 1.539739 -0.477028 -0.102790 2 6 0 -1.539739 -0.477028 0.102790 3 6 0 -0.719181 0.542208 -0.153585 4 6 0 0.719180 0.542208 0.153585 5 1 0 2.596770 -0.456600 0.118376 6 1 0 -2.596770 -0.456600 -0.118377 7 1 0 -1.083172 1.468132 -0.608124 8 1 0 1.083171 1.468132 0.608124 9 1 0 1.216322 -1.402609 -0.558414 10 1 0 -1.216321 -1.402609 0.558415 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5474151 5.5859553 4.6157056 Standard basis: VSTO-6G (5D, 7F) 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 70.6055977095 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: "D:\Transition State Computational Experiment\Exercise\Exercise 1\Butadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001713 -0.000001 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464524293742E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=3.19D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.16D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.13D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.77D-07 Max=3.44D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.54D-07 Max=4.94D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.78D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.87D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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. Calling FoFJK, ICntrl= 100127 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 0.000045873 0.000009719 0.000008537 2 6 0.000014536 -0.000044575 -0.000008523 3 6 -0.000032876 0.000029588 0.000007249 4 6 -0.000042133 0.000013742 -0.000007280 5 1 0.000004071 -0.000002591 -0.000006151 6 1 0.000004274 -0.000002221 0.000006143 7 1 0.000014078 0.000005739 0.000002145 8 1 0.000002052 -0.000015101 -0.000002133 9 1 -0.000004681 0.000003295 -0.000002566 10 1 -0.000005193 0.000002406 0.000002580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045873 RMS 0.000017552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087461 RMS 0.000027728 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -1.08D-04 DEPred=-1.10D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.4270D+00 7.7206D-01 Trust test= 9.87D-01 RLast= 2.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00091 0.01926 0.02099 0.02547 0.02712 Eigenvalues --- 0.04659 0.04743 0.08558 0.08609 0.10477 Eigenvalues --- 0.10539 0.10950 0.11245 0.13337 0.13947 Eigenvalues --- 0.26893 0.26926 0.27501 0.27644 0.28096 Eigenvalues --- 0.28164 0.42686 0.77735 0.78890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.80057361D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00123 -0.00123 Iteration 1 RMS(Cart)= 0.00389964 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51971 0.00001 0.00000 0.00010 0.00011 2.51982 R2 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R3 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R4 2.51971 0.00001 0.00000 0.00010 0.00011 2.51982 R5 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R6 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R7 2.77940 -0.00001 0.00000 -0.00002 -0.00002 2.77938 R8 2.06701 0.00000 0.00000 -0.00009 -0.00009 2.06692 R9 2.06701 0.00000 0.00000 -0.00009 -0.00009 2.06692 A1 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A2 2.15478 0.00000 0.00000 0.00005 0.00005 2.15483 A3 1.97712 0.00000 0.00000 -0.00004 -0.00004 1.97708 A4 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A5 2.15478 0.00000 0.00000 0.00005 0.00005 2.15483 A6 1.97712 0.00000 0.00000 -0.00004 -0.00004 1.97708 A7 2.16720 -0.00009 0.00002 -0.00043 -0.00041 2.16679 A8 2.12021 0.00003 -0.00001 -0.00007 -0.00008 2.12013 A9 1.99569 0.00006 -0.00001 0.00050 0.00049 1.99618 A10 2.16720 -0.00009 0.00002 -0.00043 -0.00041 2.16679 A11 2.12021 0.00003 -0.00001 -0.00007 -0.00008 2.12013 A12 1.99569 0.00006 -0.00001 0.00050 0.00049 1.99618 D1 3.12837 0.00001 0.00000 0.00057 0.00056 3.12893 D2 0.00159 0.00000 -0.00002 0.00018 0.00015 0.00174 D3 -0.00540 0.00001 -0.00001 0.00058 0.00057 -0.00484 D4 -3.13219 -0.00001 -0.00003 0.00019 0.00016 -3.13203 D5 3.12837 0.00001 0.00000 0.00057 0.00056 3.12893 D6 0.00159 0.00000 -0.00002 0.00018 0.00015 0.00174 D7 -0.00540 0.00001 -0.00001 0.00058 0.00057 -0.00484 D8 -3.13219 -0.00001 -0.00003 0.00019 0.00016 -3.13203 D9 0.78525 -0.00002 -0.00017 -0.00717 -0.00735 0.77790 D10 -2.37021 -0.00001 -0.00015 -0.00681 -0.00696 -2.37717 D11 -2.37021 -0.00001 -0.00015 -0.00681 -0.00696 -2.37717 D12 0.75752 0.00001 -0.00014 -0.00645 -0.00658 0.75094 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009069 0.001800 NO RMS Displacement 0.003899 0.001200 NO Predicted change in Energy=-1.861693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713137 -1.210568 0.173774 2 6 0 -0.181141 1.442643 -0.175091 3 6 0 -1.468589 1.255196 0.117100 4 6 0 -2.194304 -0.002029 -0.119395 5 1 0 -2.263505 -2.124366 0.004296 6 1 0 0.334892 2.376264 -0.005632 7 1 0 -2.078112 2.053667 0.549829 8 1 0 -3.190204 0.126373 -0.553013 9 1 0 -0.737774 -1.374004 0.610596 10 1 0 0.448456 0.679473 -0.611024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083544 0.000000 3 C 2.478509 1.333430 0.000000 4 C 1.333430 2.478509 1.470784 0.000000 5 H 1.080118 4.134244 3.473623 2.127064 0.000000 6 H 4.134244 1.080118 2.127064 3.473623 5.196868 7 H 3.306033 2.120697 1.093768 2.165005 4.217575 8 H 2.120697 3.306033 2.165005 1.093768 2.497037 9 H 1.081137 2.976684 2.773143 2.129949 1.805130 10 H 2.976684 1.081137 2.129949 2.773143 3.949033 6 7 8 9 10 6 H 0.000000 7 H 2.497037 0.000000 8 H 4.217575 2.483440 0.000000 9 H 3.949033 3.680914 3.101537 0.000000 10 H 1.805130 3.101537 3.680914 2.667633 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 1.538380 -0.477855 -0.102219 2 6 0 -1.538380 -0.477855 0.102219 3 6 0 -0.719461 0.543250 -0.152241 4 6 0 0.719461 0.543250 0.152241 5 1 0 2.595789 -0.458032 0.117206 6 1 0 -2.595789 -0.458032 -0.117206 7 1 0 -1.085411 1.470137 -0.603119 8 1 0 1.085411 1.470137 0.603119 9 1 0 1.213145 -1.404475 -0.554387 10 1 0 -1.213145 -1.404475 0.554387 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5138049 5.5946880 4.6172081 Standard basis: VSTO-6G (5D, 7F) 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 70.6105748834 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: "D:\Transition State Computational Experiment\Exercise\Exercise 1\Butadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522441831E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-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=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000000236 -0.000000158 0.000000084 2 6 0.000000020 0.000000281 -0.000000082 3 6 0.000000086 0.000000022 -0.000000158 4 6 0.000000025 -0.000000086 0.000000158 5 1 0.000000013 0.000000002 -0.000000023 6 1 0.000000005 -0.000000011 0.000000022 7 1 0.000000005 0.000000004 0.000000040 8 1 -0.000000001 -0.000000005 -0.000000040 9 1 -0.000000037 -0.000000160 -0.000000010 10 1 0.000000120 0.000000112 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000281 RMS 0.000000100 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000777 RMS 0.000000262 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -1.85D-07 DEPred=-1.86D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.40D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13356 0.14016 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77717 0.78881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.37938606D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99130 0.00868 0.00002 Iteration 1 RMS(Cart)= 0.00004068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R4 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R5 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R6 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R7 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R8 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R9 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A2 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A3 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A6 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A7 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A8 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A9 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A10 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A11 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A12 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 D1 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D2 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D3 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D4 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D5 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D6 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D7 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D8 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D9 0.77790 0.00000 0.00007 0.00001 0.00007 0.77798 D10 -2.37717 0.00000 0.00006 0.00001 0.00007 -2.37710 D11 -2.37717 0.00000 0.00006 0.00001 0.00007 -2.37710 D12 0.75094 0.00000 0.00006 0.00001 0.00007 0.75101 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.624917D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0801 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.2581 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.4624 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2782 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.2581 -DE/DX = 0.0 ! ! A5 A(3,2,10) 123.4624 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.2782 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1481 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.4747 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3725 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1481 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.4747 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3725 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.2746 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.0996 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -0.2771 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -179.4521 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) 179.2746 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) 0.0996 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -0.2771 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) -179.4521 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) 44.5706 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -136.2018 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) -136.2018 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) 43.0258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713137 -1.210568 0.173774 2 6 0 -0.181141 1.442643 -0.175091 3 6 0 -1.468589 1.255196 0.117100 4 6 0 -2.194304 -0.002029 -0.119395 5 1 0 -2.263505 -2.124366 0.004296 6 1 0 0.334892 2.376264 -0.005632 7 1 0 -2.078112 2.053667 0.549829 8 1 0 -3.190204 0.126373 -0.553013 9 1 0 -0.737774 -1.374004 0.610596 10 1 0 0.448456 0.679473 -0.611024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083544 0.000000 3 C 2.478509 1.333430 0.000000 4 C 1.333430 2.478509 1.470784 0.000000 5 H 1.080118 4.134244 3.473623 2.127064 0.000000 6 H 4.134244 1.080118 2.127064 3.473623 5.196868 7 H 3.306033 2.120697 1.093768 2.165005 4.217575 8 H 2.120697 3.306033 2.165005 1.093768 2.497037 9 H 1.081137 2.976684 2.773143 2.129949 1.805130 10 H 2.976684 1.081137 2.129949 2.773143 3.949033 6 7 8 9 10 6 H 0.000000 7 H 2.497037 0.000000 8 H 4.217575 2.483440 0.000000 9 H 3.949033 3.680914 3.101537 0.000000 10 H 1.805130 3.101537 3.680914 2.667633 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 1.538380 -0.477855 -0.102219 2 6 0 -1.538380 -0.477855 0.102219 3 6 0 -0.719461 0.543250 -0.152241 4 6 0 0.719461 0.543250 0.152241 5 1 0 2.595789 -0.458032 0.117206 6 1 0 -2.595789 -0.458032 -0.117206 7 1 0 -1.085411 1.470137 -0.603119 8 1 0 1.085411 1.470137 0.603119 9 1 0 1.213145 -1.404475 -0.554387 10 1 0 -1.213145 -1.404475 0.554387 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5138049 5.5946880 4.6172081 ********************************************************************** 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 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47758 0.37312 0.22776 0.04132 2 1PX -0.11686 -0.02856 0.10602 0.12951 0.34817 3 1PY 0.10338 0.09706 -0.13105 -0.29624 0.14091 4 1PZ 0.02203 0.02764 -0.01883 -0.11762 0.09462 5 2 C 1S 0.36781 -0.47758 0.37312 -0.22776 0.04132 6 1PX 0.11686 -0.02856 -0.10602 0.12951 -0.34817 7 1PY 0.10338 -0.09706 -0.13105 0.29624 0.14091 8 1PZ -0.02203 0.02764 0.01883 -0.11762 -0.09462 9 3 C 1S 0.50839 -0.32405 -0.28404 0.30965 -0.00227 10 1PX 0.05420 0.22630 -0.23243 -0.14597 -0.29117 11 1PY -0.08924 0.10313 -0.23132 0.13395 0.30507 12 1PZ 0.03970 -0.01370 0.01213 -0.12953 -0.11788 13 4 C 1S 0.50839 0.32405 -0.28404 -0.30965 -0.00227 14 1PX -0.05420 0.22630 0.23243 -0.14597 0.29117 15 1PY -0.08924 -0.10313 -0.23132 -0.13395 0.30507 16 1PZ -0.03970 -0.01370 -0.01213 -0.12953 0.11788 17 5 H 1S 0.12216 0.21094 0.22886 0.17465 0.25330 18 6 H 1S 0.12216 -0.21094 0.22886 -0.17465 0.25330 19 7 H 1S 0.18136 -0.13800 -0.19873 0.27755 0.26568 20 8 H 1S 0.18136 0.13800 -0.19873 -0.27755 0.26568 21 9 H 1S 0.14536 0.17416 0.22756 0.26517 -0.14755 22 10 H 1S 0.14536 -0.17416 0.22756 -0.26517 -0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 1 1 C 1S -0.01895 -0.01253 0.01538 -0.00804 0.04585 2 1PX -0.15640 0.44845 0.19217 0.31087 -0.14287 3 1PY 0.40271 -0.07142 0.38443 0.11574 -0.06706 4 1PZ 0.16565 0.15122 0.08606 0.12733 0.42740 5 2 C 1S -0.01895 0.01253 -0.01538 -0.00804 -0.04585 6 1PX 0.15640 0.44845 0.19217 -0.31087 -0.14287 7 1PY 0.40271 0.07142 -0.38443 0.11574 0.06706 8 1PZ -0.16565 0.15122 0.08606 -0.12733 0.42740 9 3 C 1S 0.00865 0.05359 0.08176 0.05076 0.02544 10 1PX -0.31053 -0.04402 0.06033 0.40072 -0.08552 11 1PY -0.30629 -0.24135 0.20673 -0.14846 0.32678 12 1PZ 0.00017 0.24778 -0.25007 0.11115 0.38976 13 4 C 1S 0.00865 -0.05359 -0.08176 0.05076 -0.02544 14 1PX 0.31053 -0.04402 0.06033 -0.40072 -0.08552 15 1PY -0.30629 0.24135 -0.20673 -0.14846 -0.32678 16 1PZ -0.00017 0.24778 -0.25007 -0.11115 0.38976 17 5 H 1S -0.09522 0.32548 0.17136 0.27260 -0.01835 18 6 H 1S -0.09522 -0.32548 -0.17136 0.27260 0.01835 19 7 H 1S -0.11287 -0.17837 0.25739 -0.23391 0.14544 20 8 H 1S -0.11287 0.17837 -0.25739 -0.23391 -0.14544 21 9 H 1S -0.27100 -0.09251 -0.31053 -0.21706 -0.04653 22 10 H 1S -0.27100 0.09251 0.31053 -0.21706 0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19574 1 1 C 1S -0.02269 -0.02398 0.03302 0.00370 -0.08192 2 1PX -0.07056 -0.07670 -0.10634 0.13602 0.01764 3 1PY -0.23476 -0.23120 -0.13208 0.00093 -0.29747 4 1PZ 0.49374 0.48056 0.40995 0.03068 -0.09041 5 2 C 1S -0.02269 0.02398 0.03302 -0.00370 -0.08192 6 1PX 0.07056 -0.07670 0.10634 0.13602 -0.01764 7 1PY -0.23476 0.23120 -0.13208 -0.00093 -0.29747 8 1PZ -0.49374 0.48056 -0.40995 0.03068 0.09041 9 3 C 1S 0.00548 -0.00902 -0.00688 0.27190 -0.03600 10 1PX 0.07224 0.08607 -0.09145 0.57613 -0.04523 11 1PY -0.11065 -0.16870 0.21616 -0.02103 -0.35061 12 1PZ -0.41746 -0.41345 0.49319 0.12135 0.20124 13 4 C 1S 0.00548 0.00902 -0.00688 -0.27190 -0.03600 14 1PX -0.07224 0.08607 0.09145 0.57613 0.04523 15 1PY -0.11065 0.16870 0.21616 0.02103 -0.35061 16 1PZ 0.41746 -0.41345 -0.49319 0.12135 -0.20124 17 5 H 1S 0.01038 0.00734 -0.01033 -0.21662 0.08777 18 6 H 1S 0.01038 -0.00734 -0.01033 0.21662 0.08777 19 7 H 1S 0.06055 -0.04696 -0.06010 0.05917 0.39830 20 8 H 1S 0.06055 0.04696 -0.06010 -0.05917 0.39830 21 9 H 1S 0.00857 -0.00158 0.00259 0.09532 -0.25141 22 10 H 1S 0.00857 0.00158 0.00259 -0.09532 -0.25141 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 -0.07950 0.19042 -0.09230 -0.17747 0.40741 2 1PX 0.07983 -0.22668 0.44252 -0.37063 0.11922 3 1PY 0.18250 0.36094 -0.12672 -0.07864 0.09178 4 1PZ 0.10777 0.11594 0.04471 -0.10390 0.05643 5 2 C 1S 0.07950 -0.19042 -0.09230 0.17748 0.40741 6 1PX 0.07983 -0.22668 -0.44252 -0.37063 -0.11922 7 1PY -0.18250 -0.36094 -0.12672 0.07864 0.09178 8 1PZ 0.10777 0.11594 -0.04471 -0.10390 -0.05643 9 3 C 1S -0.24520 0.39084 0.26637 0.04282 -0.23183 10 1PX -0.04802 -0.15177 -0.17598 0.22242 0.20498 11 1PY -0.29873 -0.22523 -0.14657 -0.12027 0.03926 12 1PZ 0.07867 0.03272 0.04455 0.08821 0.00858 13 4 C 1S 0.24520 -0.39084 0.26637 -0.04282 -0.23183 14 1PX -0.04802 -0.15177 0.17598 0.22242 -0.20498 15 1PY 0.29873 0.22523 -0.14657 0.12027 0.03926 16 1PZ 0.07867 0.03272 -0.04455 0.08821 -0.00858 17 5 H 1S -0.04512 0.02366 -0.34985 0.45971 -0.39276 18 6 H 1S 0.04512 -0.02366 -0.34985 -0.45971 -0.39276 19 7 H 1S 0.43704 -0.15050 -0.10874 0.14942 0.18337 20 8 H 1S -0.43704 0.15050 -0.10874 -0.14942 0.18337 21 9 H 1S 0.30248 0.13356 0.13414 -0.08338 -0.15144 22 10 H 1S -0.30248 -0.13356 0.13414 0.08338 -0.15144 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20137 -0.37800 2 1PX 0.07845 0.06680 3 1PY 0.30197 0.14906 4 1PZ 0.14614 0.06871 5 2 C 1S -0.20137 0.37800 6 1PX -0.07845 0.06680 7 1PY 0.30197 -0.14906 8 1PZ -0.14614 0.06871 9 3 C 1S -0.17923 0.01338 10 1PX 0.11243 0.02091 11 1PY -0.15711 0.28339 12 1PZ 0.10936 -0.08053 13 4 C 1S -0.17923 -0.01338 14 1PX -0.11243 0.02091 15 1PY -0.15711 -0.28339 16 1PZ -0.10936 -0.08053 17 5 H 1S 0.02438 0.16868 18 6 H 1S 0.02438 -0.16868 19 7 H 1S 0.27965 -0.20742 20 8 H 1S 0.27965 0.20742 21 9 H 1S 0.42491 0.40845 22 10 H 1S 0.42491 -0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09645 3 1PY -0.05134 0.04587 1.06593 4 1PZ -0.00989 0.02896 0.02952 1.04955 5 2 C 1S -0.01061 0.01277 0.01819 -0.03163 1.11920 6 1PX -0.01277 0.00768 -0.00471 0.00011 -0.03933 7 1PY 0.01819 0.00471 0.04767 -0.09508 -0.05134 8 1PZ 0.03163 0.00011 0.09508 -0.13936 0.00989 9 3 C 1S -0.00453 0.01840 0.00050 0.01514 0.32541 10 1PX -0.01082 0.02878 -0.00663 -0.00265 -0.30037 11 1PY 0.00786 0.00177 -0.01070 0.03008 -0.39593 12 1PZ -0.00458 0.02115 -0.01217 -0.01011 0.09592 13 4 C 1S 0.32541 -0.32348 0.38964 0.09260 -0.00453 14 1PX 0.30037 -0.11397 0.39576 -0.05572 0.01082 15 1PY -0.39593 0.40494 -0.19121 -0.40214 0.00786 16 1PZ -0.09592 -0.05719 -0.39954 0.79967 0.00458 17 5 H 1S 0.55679 0.79038 0.04339 0.17564 0.00386 18 6 H 1S 0.00386 -0.00206 -0.00700 0.01000 0.55679 19 7 H 1S 0.03270 -0.04104 0.00361 0.07033 -0.00798 20 8 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.03270 21 9 H 1S 0.55356 -0.27015 -0.68631 -0.34063 0.00229 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.55356 6 7 8 9 10 6 1PX 1.09645 7 1PY -0.04587 1.06593 8 1PZ 0.02896 -0.02952 1.04955 9 3 C 1S 0.32348 0.38964 -0.09260 1.10586 10 1PX -0.11397 -0.39576 -0.05572 -0.01170 0.97876 11 1PY -0.40494 -0.19121 0.40214 0.05837 -0.02667 12 1PZ -0.05719 0.39954 0.79967 -0.02512 0.00894 13 4 C 1S -0.01840 0.00050 -0.01514 0.26147 0.46085 14 1PX 0.02878 0.00663 -0.00265 -0.46085 -0.63711 15 1PY -0.00177 -0.01070 -0.03008 -0.02298 -0.02241 16 1PZ 0.02115 0.01217 -0.01011 -0.10657 -0.18302 17 5 H 1S 0.00206 -0.00700 -0.01000 0.05261 0.07809 18 6 H 1S -0.79038 0.04339 -0.17564 -0.01424 -0.00119 19 7 H 1S -0.00465 -0.02167 0.01317 0.56275 -0.27289 20 8 H 1S 0.04104 0.00361 -0.07033 -0.02064 -0.02969 21 9 H 1S 0.00958 -0.00111 -0.00728 -0.01915 -0.02848 22 10 H 1S 0.27015 -0.68631 0.34064 0.00428 0.01144 11 12 13 14 15 11 1PY 1.03798 12 1PZ -0.03114 0.99012 13 4 C 1S -0.02298 0.10657 1.10586 14 1PX 0.02241 -0.18302 0.01170 0.97876 15 1PY 0.09256 -0.01956 0.05837 0.02667 1.03798 16 1PZ 0.01956 0.18113 0.02512 0.00894 0.03114 17 5 H 1S -0.00600 0.01769 -0.01424 0.00119 0.00992 18 6 H 1S 0.00992 -0.00282 0.05261 -0.07809 -0.00600 19 7 H 1S 0.68034 -0.32752 -0.02064 0.02969 0.01341 20 8 H 1S 0.01341 0.01622 0.56275 0.27289 0.68034 21 9 H 1S 0.00013 -0.00392 0.00428 -0.01144 0.01451 22 10 H 1S 0.01451 -0.00338 -0.01915 0.02848 0.00013 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.00282 0.85116 18 6 H 1S -0.01769 0.00861 0.85116 19 7 H 1S -0.01622 -0.01135 -0.02232 0.85877 20 8 H 1S 0.32752 -0.02232 -0.01135 -0.00240 0.85877 21 9 H 1S 0.00338 -0.00047 -0.00279 0.00638 0.08890 22 10 H 1S 0.00392 -0.00279 -0.00047 0.08890 0.00638 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01503 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09645 7 1PY 0.00000 1.06593 8 1PZ 0.00000 0.00000 1.04955 9 3 C 1S 0.00000 0.00000 0.00000 1.10586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03798 12 1PZ 0.00000 0.99012 13 4 C 1S 0.00000 0.00000 1.10586 14 1PX 0.00000 0.00000 0.00000 0.97876 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03798 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04955 5 2 C 1S 1.11920 6 1PX 1.09645 7 1PY 1.06593 8 1PZ 1.04955 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03798 12 1PZ 0.99012 13 4 C 1S 1.10586 14 1PX 0.97876 15 1PY 1.03798 16 1PZ 0.99012 17 5 H 1S 0.85116 18 6 H 1S 0.85116 19 7 H 1S 0.85877 20 8 H 1S 0.85877 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112718 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858773 0.000000 0.000000 0.000000 8 H 0.000000 0.858773 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331125 2 C -0.331125 3 C -0.112718 4 C -0.112718 5 H 0.148838 6 H 0.148838 7 H 0.141227 8 H 0.141227 9 H 0.153779 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028509 2 C -0.028509 3 C 0.028509 4 C 0.028509 APT charges: 1 1 C -0.427440 2 C -0.427440 3 C -0.085378 4 C -0.085378 5 H 0.195533 6 H 0.195533 7 H 0.149129 8 H 0.149129 9 H 0.168147 10 H 0.168147 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063760 2 C -0.063760 3 C 0.063751 4 C 0.063751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061057488339D+01 E-N=-1.143416028267D+02 KE=-1.311230445595D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013617 2 O -0.942007 -0.919936 3 O -0.802820 -0.789241 4 O -0.683118 -0.673575 5 O -0.614228 -0.577713 6 O -0.544817 -0.475386 7 O -0.536709 -0.498298 8 O -0.471845 -0.460856 9 O -0.434988 -0.423351 10 O -0.413333 -0.383752 11 O -0.358998 -0.340427 12 V 0.019435 -0.241452 13 V 0.063597 -0.213468 14 V 0.159981 -0.164500 15 V 0.195744 -0.190145 16 V 0.210840 -0.215677 17 V 0.214465 -0.145236 18 V 0.217529 -0.160814 19 V 0.232870 -0.178395 20 V 0.233338 -0.205554 21 V 0.235897 -0.192300 22 V 0.242625 -0.195009 Total kinetic energy from orbitals=-1.311230445595D+01 Exact polarizability: 50.205 0.000 36.606 -3.203 0.000 11.225 Approx polarizability: 30.369 0.000 29.171 -1.594 0.000 7.187 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -2.1022 -0.5326 -0.1425 0.5020 1.1258 3.0486 Low frequencies --- 77.9502 281.9646 431.3642 Diagonal vibrational polarizability: 1.8277034 2.9954371 5.6200558 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 -- 77.9502 281.9646 431.3642 Red. masses -- 1.6801 2.2353 1.3832 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7312 7.4256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 3 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 6 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 7 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 8 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 9 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6868 675.2147 915.4007 Red. masses -- 1.7110 1.3262 1.5077 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8402 0.5698 5.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 2 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 3 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 4 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 5 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 6 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 7 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 8 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3410 972.9781 1038.6921 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9908 4.7869 38.7329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 2 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 3 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 -0.07 -0.08 0.00 5 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 6 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 0.12 0.42 -0.20 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 -0.19 -0.08 -0.20 8 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 -0.19 0.08 -0.20 9 1 0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 0.20 -0.09 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 -- 1045.1663 1046.8640 1136.8691 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0883 134.8303 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 2 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 3 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 4 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 5 1 0.09 0.18 -0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 6 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 7 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 8 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 9 1 0.09 0.19 -0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 10 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3617 1285.9686 1328.6433 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3137 0.2117 10.9203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 2 6 -0.01 0.05 -0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 3 6 0.04 -0.01 0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 4 6 0.04 0.01 0.03 0.09 0.05 0.03 0.03 -0.03 0.00 5 1 0.00 -0.05 -0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 6 1 0.00 0.05 -0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 7 1 -0.60 -0.28 -0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 8 1 -0.60 0.28 -0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 9 1 0.19 -0.12 -0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 10 1 0.19 0.12 -0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5197 1778.4156 1789.4450 Red. masses -- 1.2725 8.4041 9.0933 Frc consts -- 1.3675 15.6605 17.1557 IR Inten -- 24.4830 2.3334 0.9384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 2 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 3 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 4 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 5 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 6 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 9 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 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 -- 2721.5647 2723.6028 2746.5546 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3587 0.0501 73.6322 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.02 0.01 2 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 3 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 5 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 -0.29 0.01 -0.05 6 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 -0.29 -0.01 -0.05 7 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 -0.19 0.50 -0.24 8 1 0.13 0.33 0.16 0.12 0.29 0.14 -0.19 -0.50 -0.24 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 10 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6223 2784.5611 2790.5971 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3556 140.9245 74.7409 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 2 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 3 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.24 0.01 -0.04 0.49 0.01 0.10 0.49 0.01 0.10 6 1 0.24 0.01 0.04 0.49 -0.01 0.10 -0.49 0.01 -0.10 7 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 8 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 9 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 10 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88759 322.58121 390.87283 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) 1.03250 0.26850 0.22159 Rotational constants (GHZ): 21.51380 5.59469 4.61721 Zero-point vibrational energy 206184.4 (Joules/Mol) 49.27927 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.15 405.68 620.64 865.69 971.48 (Kelvin) 1317.06 1345.75 1399.90 1494.44 1503.76 1506.20 1635.70 1811.94 1850.22 1911.62 1943.09 2558.74 2574.61 3915.72 3918.65 3951.67 3960.40 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249638D-23 -23.602689 -54.347199 Total V=0 0.330538D+13 12.519221 28.826572 Vib (Bot) 0.434177D-35 -35.362333 -81.424781 Vib (Bot) 1 0.264282D+01 0.422067 0.971846 Vib (Bot) 2 0.681157D+00 -0.166753 -0.383963 Vib (Bot) 3 0.403495D+00 -0.394162 -0.907592 Vib (Bot) 4 0.247738D+00 -0.606007 -1.395384 Vib (V=0) 0.574879D+01 0.759577 1.748990 Vib (V=0) 1 0.318970D+01 0.503750 1.159927 Vib (V=0) 2 0.134497D+01 0.128713 0.296372 Vib (V=0) 3 0.114250D+01 0.057857 0.133220 Vib (V=0) 4 0.105801D+01 0.024489 0.056389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566033 10.513678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000236 -0.000000158 0.000000084 2 6 0.000000020 0.000000281 -0.000000082 3 6 0.000000086 0.000000022 -0.000000158 4 6 0.000000025 -0.000000086 0.000000158 5 1 0.000000013 0.000000002 -0.000000023 6 1 0.000000005 -0.000000011 0.000000022 7 1 0.000000005 0.000000004 0.000000040 8 1 -0.000000001 -0.000000005 -0.000000040 9 1 -0.000000037 -0.000000160 -0.000000010 10 1 0.000000120 0.000000112 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000281 RMS 0.000000100 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C4H6|MH3413|28-Nov-2016|0 ||# opt=calcall freq pm6 geom=connectivity integral=grid=ultrafine,pop =full gfprint||Title Card Required||0,1|C,-1.7131371956,-1.2105676427, 0.1737744312|C,-0.1811409396,1.4426429104,-0.175090954|C,-1.46858941,1 .2551956984,0.1170996009|C,-2.1943040015,-0.0020290359,-0.1193949485|H ,-2.2635049244,-2.124366151,0.0042964442|H,0.3348921539,2.3762641276,- 0.0056317956|H,-2.0781115988,2.0536670842,0.5498293464|H,-3.1902041322 ,0.1263732089,-0.55301307|H,-0.7377741755,-1.3740044988,0.6105957947|H ,0.4484556237,0.6794732789,-0.6110242193||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.0464522|RMSD=6.215e-009|RMSF=9.971e-008|ZeroPoint=0.078531 5|Thermal=0.0834482|Dipole=-0.0486242,0.0280727,-0.0000269|DipoleDeriv =-0.3798874,-0.0171818,-0.0013748,-0.0852223,-0.4902771,0.0002219,0.00 17683,0.0214993,-0.4121546,-0.4183505,-0.1074306,0.000926,-0.039371,-0 .4518241,-0.0010933,0.0177483,0.0122112,-0.4121445,-0.1222115,0.102688 ,0.0109361,0.1227183,-0.0049141,-0.0102985,-0.0129418,0.0086061,-0.129 0086,-0.1318453,0.1171546,-0.0144453,0.0971286,0.0047189,0.004338,0.01 38753,-0.0068714,-0.1290079,0.1620004,0.1049985,-0.0296224,0.0380089,0 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009,0.00060411,-0.00908523,-0.00155263,0.00462571,0.00017801,0.0000070 5,0.00026169,-0.00017547,-0.00040917,0.00022873,-0.00358711,0.00103534 ,0.00757348,0.09017577,-0.01874219,0.06340966,-0.00011130,0.00024828,0 .00005833,-0.09812049,0.07712360,0.04150962,-0.03367177,0.02041352,0.0 1821679,-0.00122964,0.00027351,-0.00096456,-0.00014592,-0.00011157,0.0 0009659,0.00631441,-0.00439278,-0.00083816,-0.00222343,-0.00100146,0.0 0286230,-0.00011103,0.00008507,0.00008825,0.00021001,-0.00034142,0.000 19227,0.12908933,0.00019669,-0.00059048,-0.00024873,0.07920114,-0.1325 9925,-0.05289273,0.00650045,0.00460544,-0.00265696,0.00010405,0.000232 83,0.00149170,0.00018774,0.00010074,0.00002827,0.00765631,-0.02078920, -0.01202367,-0.00103220,0.00062959,-0.00258506,0.00004401,0.00007251,0 .00005774,-0.00056122,-0.00031083,0.00022453,-0.09229697,0.14864871,0. 00042178,0.00022407,-0.00013956,0.04275179,-0.05224916,-0.07275356,0.0 1332662,-0.00748143,0.00063519,-0.00090605,0.00204368,-0.00362498,-0.0 0008333,0.00015767,0.00026161,0.00319587,-0.00863577,0.00463758,0.0026 8259,-0.00258632,0.00758057,-0.00026691,-0.00035640,0.00022872,0.00009 880,0.00027861,-0.00006765,-0.06122146,0.06860498,0.06324214||0.000000 24,0.00000016,-0.00000008,-0.00000002,-0.00000028,0.00000008,-0.000000 09,-0.00000002,0.00000016,-0.00000002,0.00000009,-0.00000016,-0.000000 01,0.,0.00000002,0.,0.00000001,-0.00000002,0.,0.,-0.00000004,0.,0.,0.0 0000004,0.00000004,0.00000016,0.,-0.00000012,-0.00000011,0.|||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 14:42:55 2016. 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: "D:\Transition State Computational Experiment\Exercise\Exercise 1\Butadiene opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7131371956,-1.2105676427,0.1737744312 C,0,-0.1811409396,1.4426429104,-0.175090954 C,0,-1.46858941,1.2551956984,0.1170996009 C,0,-2.1943040015,-0.0020290359,-0.1193949485 H,0,-2.2635049244,-2.124366151,0.0042964442 H,0,0.3348921539,2.3762641276,-0.0056317956 H,0,-2.0781115988,2.0536670842,0.5498293464 H,0,-3.1902041322,0.1263732089,-0.55301307 H,0,-0.7377741755,-1.3740044988,0.6105957947 H,0,0.4484556237,0.6794732789,-0.6110242193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.2581 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 123.4624 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.2782 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.2581 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 123.4624 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 113.2782 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1481 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.4747 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 114.3725 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.1481 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 121.4747 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.3725 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 179.2746 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 0.0996 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -0.2771 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -179.4521 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) 179.2746 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,7) 0.0996 calculate D2E/DX2 analytically ! ! D7 D(10,2,3,4) -0.2771 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,7) -179.4521 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) 44.5706 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) -136.2018 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) -136.2018 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) 43.0258 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 -1.713137 -1.210568 0.173774 2 6 0 -0.181141 1.442643 -0.175091 3 6 0 -1.468589 1.255196 0.117100 4 6 0 -2.194304 -0.002029 -0.119395 5 1 0 -2.263505 -2.124366 0.004296 6 1 0 0.334892 2.376264 -0.005632 7 1 0 -2.078112 2.053667 0.549829 8 1 0 -3.190204 0.126373 -0.553013 9 1 0 -0.737774 -1.374004 0.610596 10 1 0 0.448456 0.679473 -0.611024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083544 0.000000 3 C 2.478509 1.333430 0.000000 4 C 1.333430 2.478509 1.470784 0.000000 5 H 1.080118 4.134244 3.473623 2.127064 0.000000 6 H 4.134244 1.080118 2.127064 3.473623 5.196868 7 H 3.306033 2.120697 1.093768 2.165005 4.217575 8 H 2.120697 3.306033 2.165005 1.093768 2.497037 9 H 1.081137 2.976684 2.773143 2.129949 1.805130 10 H 2.976684 1.081137 2.129949 2.773143 3.949033 6 7 8 9 10 6 H 0.000000 7 H 2.497037 0.000000 8 H 4.217575 2.483440 0.000000 9 H 3.949033 3.680914 3.101537 0.000000 10 H 1.805130 3.101537 3.680914 2.667633 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 1.538380 -0.477855 -0.102219 2 6 0 -1.538380 -0.477855 0.102219 3 6 0 -0.719461 0.543250 -0.152241 4 6 0 0.719461 0.543250 0.152241 5 1 0 2.595789 -0.458032 0.117206 6 1 0 -2.595789 -0.458032 -0.117206 7 1 0 -1.085411 1.470137 -0.603119 8 1 0 1.085411 1.470137 0.603119 9 1 0 1.213145 -1.404475 -0.554387 10 1 0 -1.213145 -1.404475 0.554387 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5138049 5.5946880 4.6172081 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907116688169 -0.903015871870 -0.193165978407 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.907116722013 -0.903015824303 0.193165964701 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.359584099001 1.026594559525 -0.287693756041 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.359584125361 1.026594545414 0.287693812033 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.905331015356 -0.865555771104 0.221487382723 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.905330981897 -0.865555795048 -0.221487720667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.051128672282 2.778156691846 -1.139729106990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.051128813966 2.778156717363 1.139728981502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.292512418701 -2.654073209124 -1.047639994487 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 -2.292512548941 -2.654073086532 1.047640204208 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 70.6105748834 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: "D:\Transition State Computational Experiment\Exercise\Exercise 1\Butadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522441829E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-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=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47758 0.37312 0.22776 0.04132 2 1PX -0.11686 -0.02856 0.10602 0.12951 0.34817 3 1PY 0.10338 0.09706 -0.13105 -0.29624 0.14091 4 1PZ 0.02203 0.02764 -0.01883 -0.11762 0.09462 5 2 C 1S 0.36781 -0.47758 0.37312 -0.22776 0.04132 6 1PX 0.11686 -0.02856 -0.10602 0.12951 -0.34817 7 1PY 0.10338 -0.09706 -0.13105 0.29624 0.14091 8 1PZ -0.02203 0.02764 0.01883 -0.11762 -0.09462 9 3 C 1S 0.50839 -0.32405 -0.28404 0.30965 -0.00227 10 1PX 0.05420 0.22630 -0.23243 -0.14597 -0.29117 11 1PY -0.08924 0.10313 -0.23132 0.13395 0.30507 12 1PZ 0.03970 -0.01370 0.01213 -0.12953 -0.11788 13 4 C 1S 0.50839 0.32405 -0.28404 -0.30965 -0.00227 14 1PX -0.05420 0.22630 0.23243 -0.14597 0.29117 15 1PY -0.08924 -0.10313 -0.23132 -0.13395 0.30507 16 1PZ -0.03970 -0.01370 -0.01213 -0.12953 0.11788 17 5 H 1S 0.12216 0.21094 0.22886 0.17465 0.25330 18 6 H 1S 0.12216 -0.21094 0.22886 -0.17465 0.25330 19 7 H 1S 0.18136 -0.13800 -0.19873 0.27755 0.26568 20 8 H 1S 0.18136 0.13800 -0.19873 -0.27755 0.26568 21 9 H 1S 0.14536 0.17416 0.22756 0.26517 -0.14755 22 10 H 1S 0.14536 -0.17416 0.22756 -0.26517 -0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 1 1 C 1S -0.01895 -0.01253 0.01538 -0.00804 0.04585 2 1PX -0.15640 0.44845 0.19217 0.31087 -0.14287 3 1PY 0.40271 -0.07142 0.38443 0.11574 -0.06706 4 1PZ 0.16565 0.15122 0.08606 0.12733 0.42740 5 2 C 1S -0.01895 0.01253 -0.01538 -0.00804 -0.04585 6 1PX 0.15640 0.44845 0.19217 -0.31087 -0.14287 7 1PY 0.40271 0.07142 -0.38443 0.11574 0.06706 8 1PZ -0.16565 0.15122 0.08606 -0.12733 0.42740 9 3 C 1S 0.00865 0.05359 0.08176 0.05076 0.02544 10 1PX -0.31053 -0.04402 0.06033 0.40072 -0.08552 11 1PY -0.30629 -0.24135 0.20673 -0.14846 0.32678 12 1PZ 0.00017 0.24778 -0.25007 0.11115 0.38976 13 4 C 1S 0.00865 -0.05359 -0.08176 0.05076 -0.02544 14 1PX 0.31053 -0.04402 0.06033 -0.40072 -0.08552 15 1PY -0.30629 0.24135 -0.20673 -0.14846 -0.32678 16 1PZ -0.00017 0.24778 -0.25007 -0.11115 0.38976 17 5 H 1S -0.09522 0.32548 0.17136 0.27260 -0.01835 18 6 H 1S -0.09522 -0.32548 -0.17136 0.27260 0.01835 19 7 H 1S -0.11287 -0.17837 0.25739 -0.23391 0.14544 20 8 H 1S -0.11287 0.17837 -0.25739 -0.23391 -0.14544 21 9 H 1S -0.27100 -0.09251 -0.31053 -0.21706 -0.04653 22 10 H 1S -0.27100 0.09251 0.31053 -0.21706 0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19574 1 1 C 1S -0.02269 -0.02398 0.03302 0.00370 -0.08192 2 1PX -0.07056 -0.07670 -0.10634 0.13602 0.01764 3 1PY -0.23476 -0.23120 -0.13208 0.00093 -0.29747 4 1PZ 0.49374 0.48056 0.40995 0.03068 -0.09041 5 2 C 1S -0.02269 0.02398 0.03302 -0.00370 -0.08192 6 1PX 0.07056 -0.07670 0.10634 0.13602 -0.01764 7 1PY -0.23476 0.23120 -0.13208 -0.00093 -0.29747 8 1PZ -0.49374 0.48056 -0.40995 0.03068 0.09041 9 3 C 1S 0.00548 -0.00902 -0.00688 0.27190 -0.03600 10 1PX 0.07224 0.08607 -0.09145 0.57613 -0.04523 11 1PY -0.11065 -0.16870 0.21616 -0.02103 -0.35061 12 1PZ -0.41746 -0.41345 0.49319 0.12135 0.20124 13 4 C 1S 0.00548 0.00902 -0.00688 -0.27190 -0.03600 14 1PX -0.07224 0.08607 0.09145 0.57613 0.04523 15 1PY -0.11065 0.16870 0.21616 0.02103 -0.35061 16 1PZ 0.41746 -0.41345 -0.49319 0.12135 -0.20124 17 5 H 1S 0.01038 0.00734 -0.01033 -0.21662 0.08777 18 6 H 1S 0.01038 -0.00734 -0.01033 0.21662 0.08777 19 7 H 1S 0.06055 -0.04696 -0.06010 0.05917 0.39830 20 8 H 1S 0.06055 0.04696 -0.06010 -0.05917 0.39830 21 9 H 1S 0.00857 -0.00158 0.00259 0.09532 -0.25141 22 10 H 1S 0.00857 0.00158 0.00259 -0.09532 -0.25141 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 -0.07950 0.19042 -0.09230 -0.17748 0.40741 2 1PX 0.07983 -0.22668 0.44252 -0.37063 0.11922 3 1PY 0.18250 0.36094 -0.12672 -0.07864 0.09178 4 1PZ 0.10777 0.11594 0.04471 -0.10390 0.05643 5 2 C 1S 0.07950 -0.19042 -0.09230 0.17748 0.40741 6 1PX 0.07983 -0.22668 -0.44252 -0.37063 -0.11922 7 1PY -0.18250 -0.36094 -0.12672 0.07864 0.09178 8 1PZ 0.10777 0.11594 -0.04471 -0.10390 -0.05643 9 3 C 1S -0.24520 0.39084 0.26637 0.04282 -0.23183 10 1PX -0.04802 -0.15177 -0.17598 0.22242 0.20498 11 1PY -0.29873 -0.22523 -0.14657 -0.12027 0.03926 12 1PZ 0.07867 0.03272 0.04455 0.08821 0.00858 13 4 C 1S 0.24520 -0.39084 0.26637 -0.04282 -0.23183 14 1PX -0.04802 -0.15177 0.17598 0.22242 -0.20498 15 1PY 0.29873 0.22523 -0.14657 0.12027 0.03926 16 1PZ 0.07867 0.03272 -0.04455 0.08821 -0.00858 17 5 H 1S -0.04512 0.02366 -0.34985 0.45971 -0.39276 18 6 H 1S 0.04512 -0.02366 -0.34985 -0.45971 -0.39276 19 7 H 1S 0.43704 -0.15050 -0.10874 0.14942 0.18337 20 8 H 1S -0.43704 0.15050 -0.10874 -0.14942 0.18337 21 9 H 1S 0.30248 0.13356 0.13414 -0.08338 -0.15144 22 10 H 1S -0.30248 -0.13356 0.13414 0.08338 -0.15144 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20137 -0.37800 2 1PX 0.07845 0.06680 3 1PY 0.30197 0.14906 4 1PZ 0.14614 0.06871 5 2 C 1S -0.20137 0.37800 6 1PX -0.07845 0.06680 7 1PY 0.30197 -0.14906 8 1PZ -0.14614 0.06871 9 3 C 1S -0.17923 0.01338 10 1PX 0.11243 0.02091 11 1PY -0.15711 0.28339 12 1PZ 0.10936 -0.08053 13 4 C 1S -0.17923 -0.01338 14 1PX -0.11243 0.02091 15 1PY -0.15711 -0.28339 16 1PZ -0.10936 -0.08053 17 5 H 1S 0.02438 0.16868 18 6 H 1S 0.02438 -0.16868 19 7 H 1S 0.27965 -0.20742 20 8 H 1S 0.27965 0.20742 21 9 H 1S 0.42491 0.40845 22 10 H 1S 0.42491 -0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09645 3 1PY -0.05134 0.04587 1.06593 4 1PZ -0.00989 0.02896 0.02952 1.04955 5 2 C 1S -0.01061 0.01277 0.01819 -0.03163 1.11920 6 1PX -0.01277 0.00768 -0.00471 0.00011 -0.03933 7 1PY 0.01819 0.00471 0.04767 -0.09508 -0.05134 8 1PZ 0.03163 0.00011 0.09508 -0.13936 0.00989 9 3 C 1S -0.00453 0.01840 0.00050 0.01514 0.32541 10 1PX -0.01082 0.02878 -0.00663 -0.00265 -0.30037 11 1PY 0.00786 0.00177 -0.01070 0.03008 -0.39593 12 1PZ -0.00458 0.02115 -0.01217 -0.01011 0.09592 13 4 C 1S 0.32541 -0.32348 0.38964 0.09260 -0.00453 14 1PX 0.30037 -0.11397 0.39576 -0.05572 0.01082 15 1PY -0.39593 0.40494 -0.19121 -0.40214 0.00786 16 1PZ -0.09592 -0.05719 -0.39954 0.79967 0.00458 17 5 H 1S 0.55679 0.79038 0.04339 0.17564 0.00386 18 6 H 1S 0.00386 -0.00206 -0.00700 0.01000 0.55679 19 7 H 1S 0.03270 -0.04104 0.00361 0.07033 -0.00798 20 8 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.03270 21 9 H 1S 0.55356 -0.27015 -0.68631 -0.34063 0.00229 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.55356 6 7 8 9 10 6 1PX 1.09645 7 1PY -0.04587 1.06593 8 1PZ 0.02896 -0.02952 1.04955 9 3 C 1S 0.32348 0.38964 -0.09260 1.10586 10 1PX -0.11397 -0.39576 -0.05572 -0.01170 0.97876 11 1PY -0.40494 -0.19121 0.40214 0.05837 -0.02667 12 1PZ -0.05719 0.39954 0.79967 -0.02512 0.00894 13 4 C 1S -0.01840 0.00050 -0.01514 0.26147 0.46085 14 1PX 0.02878 0.00663 -0.00265 -0.46085 -0.63711 15 1PY -0.00177 -0.01070 -0.03008 -0.02298 -0.02241 16 1PZ 0.02115 0.01217 -0.01011 -0.10657 -0.18302 17 5 H 1S 0.00206 -0.00700 -0.01000 0.05261 0.07809 18 6 H 1S -0.79038 0.04339 -0.17564 -0.01424 -0.00119 19 7 H 1S -0.00465 -0.02167 0.01317 0.56275 -0.27289 20 8 H 1S 0.04104 0.00361 -0.07033 -0.02064 -0.02969 21 9 H 1S 0.00958 -0.00111 -0.00728 -0.01915 -0.02848 22 10 H 1S 0.27015 -0.68631 0.34064 0.00428 0.01144 11 12 13 14 15 11 1PY 1.03798 12 1PZ -0.03114 0.99012 13 4 C 1S -0.02298 0.10657 1.10586 14 1PX 0.02241 -0.18302 0.01170 0.97876 15 1PY 0.09256 -0.01956 0.05837 0.02667 1.03798 16 1PZ 0.01956 0.18113 0.02512 0.00894 0.03114 17 5 H 1S -0.00600 0.01769 -0.01424 0.00119 0.00992 18 6 H 1S 0.00992 -0.00282 0.05261 -0.07809 -0.00600 19 7 H 1S 0.68034 -0.32752 -0.02064 0.02969 0.01341 20 8 H 1S 0.01341 0.01622 0.56275 0.27289 0.68034 21 9 H 1S 0.00013 -0.00392 0.00428 -0.01144 0.01451 22 10 H 1S 0.01451 -0.00338 -0.01915 0.02848 0.00013 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.00282 0.85116 18 6 H 1S -0.01769 0.00861 0.85116 19 7 H 1S -0.01622 -0.01135 -0.02232 0.85877 20 8 H 1S 0.32752 -0.02232 -0.01135 -0.00240 0.85877 21 9 H 1S 0.00338 -0.00047 -0.00279 0.00638 0.08890 22 10 H 1S 0.00392 -0.00279 -0.00047 0.08890 0.00638 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.01503 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09645 7 1PY 0.00000 1.06593 8 1PZ 0.00000 0.00000 1.04955 9 3 C 1S 0.00000 0.00000 0.00000 1.10586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03798 12 1PZ 0.00000 0.99012 13 4 C 1S 0.00000 0.00000 1.10586 14 1PX 0.00000 0.00000 0.00000 0.97876 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03798 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99012 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04955 5 2 C 1S 1.11920 6 1PX 1.09645 7 1PY 1.06593 8 1PZ 1.04955 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03798 12 1PZ 0.99012 13 4 C 1S 1.10586 14 1PX 0.97876 15 1PY 1.03798 16 1PZ 0.99012 17 5 H 1S 0.85116 18 6 H 1S 0.85116 19 7 H 1S 0.85877 20 8 H 1S 0.85877 21 9 H 1S 0.84622 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112718 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858773 0.000000 0.000000 0.000000 8 H 0.000000 0.858773 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331125 2 C -0.331125 3 C -0.112718 4 C -0.112718 5 H 0.148838 6 H 0.148838 7 H 0.141227 8 H 0.141227 9 H 0.153779 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028509 2 C -0.028509 3 C 0.028509 4 C 0.028509 APT charges: 1 1 C -0.427440 2 C -0.427440 3 C -0.085378 4 C -0.085378 5 H 0.195533 6 H 0.195533 7 H 0.149129 8 H 0.149129 9 H 0.168147 10 H 0.168147 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063760 2 C -0.063760 3 C 0.063751 4 C 0.063751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061057488339D+01 E-N=-1.143416028201D+02 KE=-1.311230445814D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013617 2 O -0.942007 -0.919936 3 O -0.802820 -0.789241 4 O -0.683118 -0.673575 5 O -0.614228 -0.577713 6 O -0.544817 -0.475386 7 O -0.536709 -0.498298 8 O -0.471845 -0.460856 9 O -0.434988 -0.423351 10 O -0.413333 -0.383752 11 O -0.358998 -0.340427 12 V 0.019435 -0.241452 13 V 0.063597 -0.213468 14 V 0.159981 -0.164500 15 V 0.195744 -0.190145 16 V 0.210840 -0.215676 17 V 0.214465 -0.145236 18 V 0.217529 -0.160814 19 V 0.232870 -0.178395 20 V 0.233338 -0.205554 21 V 0.235897 -0.192300 22 V 0.242625 -0.195009 Total kinetic energy from orbitals=-1.311230445814D+01 Exact polarizability: 50.205 0.000 36.606 -3.203 0.000 11.225 Approx polarizability: 30.369 0.000 29.171 -1.594 0.000 7.187 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 --- -2.1028 -0.5330 -0.1426 0.5019 1.1251 3.0466 Low frequencies --- 77.9500 281.9646 431.3642 Diagonal vibrational polarizability: 1.8277034 2.9954400 5.6200557 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 -- 77.9500 281.9646 431.3642 Red. masses -- 1.6801 2.2353 1.3832 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7312 7.4256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 3 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 6 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 7 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 8 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 9 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6868 675.2147 915.4007 Red. masses -- 1.7110 1.3262 1.5077 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8402 0.5698 5.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 2 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 3 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 4 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 5 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 6 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 7 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 8 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3410 972.9781 1038.6921 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9908 4.7869 38.7329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 2 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 3 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 -0.07 -0.08 0.00 5 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 6 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 0.12 0.42 -0.20 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 -0.19 -0.08 -0.20 8 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 -0.19 0.08 -0.20 9 1 0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 0.20 -0.09 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 -- 1045.1663 1046.8640 1136.8691 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0883 134.8303 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 2 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 3 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 4 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 5 1 0.09 0.18 -0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 6 1 -0.09 0.18 0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 7 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 8 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 9 1 0.09 0.19 -0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 10 1 -0.09 0.19 0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3617 1285.9686 1328.6433 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3137 0.2117 10.9203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 2 6 -0.01 0.05 -0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 3 6 0.04 -0.01 0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 4 6 0.04 0.01 0.03 0.09 0.05 0.03 0.03 -0.03 0.00 5 1 0.00 -0.05 -0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 6 1 0.00 0.05 -0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 7 1 -0.60 -0.28 -0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 8 1 -0.60 0.28 -0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 9 1 0.19 -0.12 -0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 10 1 0.19 0.12 -0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5197 1778.4156 1789.4450 Red. masses -- 1.2725 8.4041 9.0933 Frc consts -- 1.3675 15.6605 17.1557 IR Inten -- 24.4830 2.3334 0.9384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 2 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 3 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 4 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 5 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 6 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 9 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 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 -- 2721.5647 2723.6028 2746.5546 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3587 0.0501 73.6322 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.02 0.01 2 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 3 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 5 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 -0.29 0.01 -0.05 6 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 -0.29 -0.01 -0.05 7 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 -0.19 0.50 -0.24 8 1 0.13 0.33 0.16 0.12 0.29 0.14 -0.19 -0.50 -0.24 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 10 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6223 2784.5611 2790.5971 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3556 140.9245 74.7409 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.04 0.01 2 6 -0.03 0.02 -0.01 -0.03 -0.04 0.01 0.03 0.04 -0.01 3 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.24 0.01 -0.04 0.49 0.01 0.10 0.49 0.01 0.10 6 1 0.24 0.01 0.04 0.49 -0.01 0.10 -0.49 0.01 -0.10 7 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 8 1 -0.20 -0.53 -0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 9 1 -0.05 -0.20 -0.09 -0.15 -0.42 -0.21 -0.15 -0.43 -0.21 10 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88759 322.58121 390.87283 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) 1.03250 0.26850 0.22159 Rotational constants (GHZ): 21.51380 5.59469 4.61721 Zero-point vibrational energy 206184.4 (Joules/Mol) 49.27927 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.15 405.68 620.64 865.69 971.48 (Kelvin) 1317.06 1345.75 1399.90 1494.44 1503.76 1506.20 1635.70 1811.94 1850.22 1911.62 1943.09 2558.74 2574.61 3915.72 3918.65 3951.67 3960.40 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249639D-23 -23.602688 -54.347197 Total V=0 0.330538D+13 12.519222 28.826573 Vib (Bot) 0.434178D-35 -35.362332 -81.424779 Vib (Bot) 1 0.264282D+01 0.422068 0.971848 Vib (Bot) 2 0.681157D+00 -0.166753 -0.383963 Vib (Bot) 3 0.403495D+00 -0.394162 -0.907592 Vib (Bot) 4 0.247738D+00 -0.606007 -1.395384 Vib (V=0) 0.574880D+01 0.759577 1.748991 Vib (V=0) 1 0.318971D+01 0.503751 1.159929 Vib (V=0) 2 0.134497D+01 0.128713 0.296372 Vib (V=0) 3 0.114250D+01 0.057857 0.133220 Vib (V=0) 4 0.105801D+01 0.024489 0.056389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566033 10.513678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000237 -0.000000158 0.000000084 2 6 0.000000019 0.000000282 -0.000000083 3 6 0.000000088 0.000000022 -0.000000156 4 6 0.000000025 -0.000000087 0.000000158 5 1 0.000000013 0.000000002 -0.000000024 6 1 0.000000004 -0.000000011 0.000000022 7 1 0.000000005 0.000000004 0.000000039 8 1 -0.000000001 -0.000000005 -0.000000040 9 1 -0.000000036 -0.000000160 -0.000000010 10 1 0.000000121 0.000000112 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000282 RMS 0.000000100 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000778 RMS 0.000000263 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13356 0.14016 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77717 0.78881 Angle between quadratic step and forces= 81.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R4 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R5 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R6 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R7 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R8 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R9 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A2 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A3 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A4 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A5 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A6 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A7 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A8 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A9 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A10 2.16679 0.00000 0.00000 0.00000 0.00000 2.16680 A11 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A12 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 D1 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D2 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D3 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D4 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D5 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D6 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D7 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D8 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D9 0.77790 0.00000 0.00000 0.00007 0.00007 0.77798 D10 -2.37717 0.00000 0.00000 0.00007 0.00007 -2.37710 D11 -2.37717 0.00000 0.00000 0.00007 0.00007 -2.37710 D12 0.75094 0.00000 0.00000 0.00007 0.00007 0.75101 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.624411D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0801 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.2581 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.4624 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2782 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.2581 -DE/DX = 0.0 ! ! A5 A(3,2,10) 123.4624 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.2782 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1481 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.4747 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3725 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1481 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.4747 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3725 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.2746 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.0996 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -0.2771 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -179.4521 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) 179.2746 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) 0.0996 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) -0.2771 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) -179.4521 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) 44.5706 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -136.2018 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) -136.2018 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) 43.0258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C4H6|MH3413|28-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.7131371956,-1.2105676427,0.1737744312|C,-0.18 11409396,1.4426429104,-0.175090954|C,-1.46858941,1.2551956984,0.117099 6009|C,-2.1943040015,-0.0020290359,-0.1193949485|H,-2.2635049244,-2.12 4366151,0.0042964442|H,0.3348921539,2.3762641276,-0.0056317956|H,-2.07 81115988,2.0536670842,0.5498293464|H,-3.1902041322,0.1263732089,-0.553 01307|H,-0.7377741755,-1.3740044988,0.6105957947|H,0.4484556237,0.6794 732789,-0.6110242193||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522| RMSD=1.040e-009|RMSF=9.986e-008|ZeroPoint=0.0785315|Thermal=0.0834482| Dipole=-0.0486242,0.0280726,-0.0000269|DipoleDeriv=-0.3798874,-0.01718 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days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 14:43:00 2016.