Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6420. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Bu tadiene\butadiene PM 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll 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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.64303 -1.59443 0. H 1.1762 -2.52213 0. H -0.42697 -1.59443 0. C 1.31831 -0.41945 0. H 2.38831 -0.41945 0. C 0.55095 0.91575 0. C -0.78905 0.91575 0. H -1.32221 1.84346 0. H -1.26308 0.10217 0. H 1.02014 1.73213 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.34 calculate D2E/DX2 analytically ! ! R7 R(6,10) 0.9416 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 0.9416 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.8865 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.2269 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(4,6,10) 120.2269 calculate D2E/DX2 analytically ! ! A9 A(7,6,10) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 119.8865 calculate D2E/DX2 analytically ! ! A11 A(6,7,9) 120.2269 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(10,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(10,6,7,9) 180.0 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 0.643034 -1.594427 0.000000 2 1 0 1.176198 -2.522132 0.000000 3 1 0 -0.426966 -1.594427 0.000000 4 6 0 1.318308 -0.419450 0.000000 5 1 0 2.388308 -0.419450 0.000000 6 6 0 0.550951 0.915752 0.000000 7 6 0 -0.789049 0.915752 0.000000 8 1 0 -1.322213 1.843456 0.000000 9 1 0 -1.263075 0.102173 0.000000 10 1 0 1.020135 1.732132 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 C 2.889958 3.959954 2.536159 2.494738 3.446500 8 H 3.959954 5.029952 3.552536 3.477513 4.346114 9 H 2.551804 3.582880 1.891436 2.633559 3.688454 10 H 3.347865 4.257126 3.627685 2.172144 2.549745 6 7 8 9 10 6 C 0.000000 7 C 1.340000 0.000000 8 H 2.090306 1.070000 0.000000 9 H 1.988115 0.941600 1.742287 0.000000 10 H 0.941600 1.984849 2.344992 2.805319 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339077 0.778632 0.000000 2 1 0 2.013520 1.609311 0.000000 3 1 0 1.723224 -0.220033 0.000000 4 6 0 0.000000 0.987052 0.000000 5 1 0 -0.384147 1.985716 0.000000 6 6 0 -0.970693 -0.208505 0.000000 7 6 0 -0.489612 -1.459169 0.000000 8 1 0 -1.164054 -2.289848 0.000000 9 1 0 0.439909 -1.609506 0.000000 10 1 0 -1.901091 -0.063694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7970464 6.1512962 4.6930742 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.530489535365 1.471401004239 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.805000675614 3.041156882996 0.000000000000 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 H3 Shell 3 S 6 bf 6 - 6 3.256421414802 -0.415801968828 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 1.865257271325 0.000000000000 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 11 - 11 -0.725931879438 3.752460244391 0.000000000000 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 C6 Shell 6 SP 6 bf 12 - 15 -1.834343131971 -0.394017537249 0.000000000000 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 C7 Shell 7 SP 6 bf 16 - 19 -0.925232180151 -2.757430606323 0.000000000000 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 H8 Shell 8 S 6 bf 20 - 20 -2.199743320401 -4.327186485080 0.000000000000 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 0.831308174315 -3.041525312430 0.000000000000 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 -3.592540404349 -0.120364153003 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 71.3666147934 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 7 Cut=1.00D-07 Err=2.33D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.768696510326E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0058 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871908. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.34D-02 Max=1.02D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.36D-03 Max=1.84D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=2.95D-04 Max=1.89D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=5.22D-05 Max=2.63D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=9.99D-06 Max=4.62D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.20D-06 Max=5.09D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 24 RMS=1.84D-07 Max=7.64D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 6 RMS=2.25D-08 Max=6.92D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=2.31D-09 Max=8.49D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -- -1.05969 -0.95163 -0.81958 -0.69772 -0.63510 Alpha occ. eigenvalues -- -0.55110 -0.52654 -0.47268 -0.44855 -0.43316 Alpha occ. eigenvalues -- -0.35738 Alpha virt. eigenvalues -- 0.00902 0.06280 0.14303 0.19069 0.20787 Alpha virt. eigenvalues -- 0.21531 0.22471 0.23241 0.23653 0.25405 Alpha virt. eigenvalues -- 0.27183 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05969 -0.95163 -0.81958 -0.69772 -0.63510 1 1 C 1S 0.29410 0.53516 -0.29270 -0.31782 0.04426 2 1PX -0.12127 -0.12447 -0.13550 -0.32064 0.08003 3 1PY -0.02492 0.06145 0.04469 0.07715 0.38429 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.09467 0.23580 -0.16615 -0.24627 0.24101 6 3 H 1S 0.14398 0.18954 -0.20748 -0.25183 -0.19471 7 4 C 1S 0.39161 0.43264 0.27536 0.36193 0.02067 8 1PX 0.02116 0.22227 -0.27970 -0.09722 0.05080 9 1PY -0.11571 0.06504 -0.00237 0.17161 0.43296 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.13211 0.19241 0.18688 0.29606 0.25716 12 6 C 1S 0.53111 -0.22597 0.37301 -0.23781 -0.07741 13 1PX 0.09059 0.07743 -0.13279 0.27189 -0.36235 14 1PY -0.07958 0.21728 0.27343 0.08608 -0.11967 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.47457 -0.37711 -0.36222 0.19400 0.11090 17 1PX -0.02046 0.07061 -0.13801 0.21355 -0.32391 18 1PY 0.15532 -0.03710 0.18550 -0.19297 -0.27100 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.16905 -0.18051 -0.20027 0.10741 0.31853 21 9 H 1S 0.23529 -0.14408 -0.29736 0.23813 -0.12534 22 10 H 1S 0.23133 -0.13708 0.29936 -0.28636 0.17870 6 7 8 9 10 O O O O O Eigenvalues -- -0.55110 -0.52654 -0.47268 -0.44855 -0.43316 1 1 C 1S 0.01669 -0.03663 0.01096 -0.00831 0.00000 2 1PX 0.37873 0.34150 -0.29143 -0.13623 0.00000 3 1PY -0.18170 0.38535 0.34104 -0.33152 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.42031 5 2 H 1S 0.08637 0.35103 0.05948 -0.28283 0.00000 6 3 H 1S 0.24856 -0.15732 -0.29351 0.22036 0.00000 7 4 C 1S -0.01716 -0.06994 -0.07477 -0.05163 0.00000 8 1PX -0.39403 -0.20622 0.34634 0.18563 0.00000 9 1PY 0.07208 0.20568 -0.15195 0.45925 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.52718 11 5 H 1S 0.14689 0.15689 -0.26695 0.26448 0.00000 12 6 C 1S -0.00754 0.07553 0.03498 -0.07920 0.00000 13 1PX -0.20005 0.21304 -0.30394 -0.32998 0.00000 14 1PY 0.41954 -0.16589 0.14545 -0.33511 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.56712 16 7 C 1S -0.01330 0.02719 -0.03279 -0.01218 0.00000 17 1PX 0.33725 0.26682 0.41821 0.18001 0.00000 18 1PY -0.34685 0.41465 -0.09189 0.23967 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.47307 20 8 H 1S 0.03997 -0.34073 -0.16517 -0.25385 0.00000 21 9 H 1S 0.28631 0.12490 0.28428 0.12395 0.00000 22 10 H 1S 0.19449 -0.13064 0.28598 0.16636 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35738 0.00902 0.06280 0.14303 0.19069 1 1 C 1S 0.00000 0.00000 0.00000 0.00891 0.09924 2 1PX 0.00000 0.00000 0.00000 0.06162 -0.34718 3 1PY 0.00000 0.00000 0.00000 0.05709 0.16746 4 1PZ 0.57734 0.54366 -0.44096 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.17033 0.01173 6 3 H 1S 0.00000 0.00000 0.00000 0.06007 0.21765 7 4 C 1S 0.00000 0.00000 0.00000 -0.32013 -0.04949 8 1PX 0.00000 0.00000 0.00000 0.40364 -0.36509 9 1PY 0.00000 0.00000 0.00000 0.43847 0.21808 10 1PZ 0.45939 -0.43578 0.56668 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.02039 -0.32629 12 6 C 1S 0.00000 0.00000 0.00000 0.30052 -0.19327 13 1PX 0.00000 0.00000 0.00000 0.36242 -0.24918 14 1PY 0.00000 0.00000 0.00000 0.48562 0.34642 15 1PZ -0.40359 -0.45820 -0.55276 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 -0.01526 0.17590 17 1PX 0.00000 0.00000 0.00000 0.03514 -0.21298 18 1PY 0.00000 0.00000 0.00000 0.08345 0.39734 19 1PZ -0.54107 0.55189 0.42293 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.18402 0.03585 21 9 H 1S 0.00000 0.00000 0.00000 -0.04885 0.14007 22 10 H 1S 0.00000 0.00000 0.00000 0.00089 -0.17249 16 17 18 19 20 V V V V V Eigenvalues -- 0.20787 0.21531 0.22471 0.23241 0.23653 1 1 C 1S -0.16008 0.10068 -0.21731 -0.53712 -0.19801 2 1PX 0.49458 -0.26565 -0.02438 -0.18053 -0.00592 3 1PY -0.12726 -0.33592 0.06531 -0.21272 0.45232 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.07836 0.33576 0.12672 0.61537 -0.17148 6 3 H 1S -0.18821 -0.31177 0.22155 0.25137 0.48115 7 4 C 1S 0.34374 -0.37184 0.19026 0.07868 -0.16482 8 1PX 0.36108 -0.03353 -0.03145 0.22253 0.14113 9 1PY -0.13570 -0.23009 0.05829 0.09538 -0.38943 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.02258 0.46331 -0.19976 -0.06713 0.44252 12 6 C 1S -0.29408 -0.10040 -0.09487 0.04771 -0.01121 13 1PX -0.20422 -0.06869 0.06877 0.06893 -0.09861 14 1PY 0.26921 0.15828 -0.19949 0.06979 0.01321 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.17530 -0.00038 -0.30888 0.02420 -0.12640 17 1PX -0.13357 0.08850 0.38645 -0.20111 -0.13618 18 1PY 0.37930 0.27238 0.25977 -0.11332 0.07159 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.06445 0.25804 0.62309 -0.20547 0.05260 21 9 H 1S 0.08344 -0.02858 -0.11811 0.11953 0.20115 22 10 H 1S 0.01806 -0.01588 0.18530 0.01428 -0.08829 21 22 V V Eigenvalues -- 0.25405 0.27183 1 1 C 1S -0.00430 0.12657 2 1PX -0.07619 0.01166 3 1PY 0.11758 -0.06311 4 1PZ 0.00000 0.00000 5 2 H 1S -0.03216 -0.04112 6 3 H 1S 0.13534 -0.17898 7 4 C 1S -0.08538 -0.02407 8 1PX -0.06486 -0.07302 9 1PY -0.06738 0.06410 10 1PZ 0.00000 0.00000 11 5 H 1S 0.07199 -0.04417 12 6 C 1S -0.44756 -0.12642 13 1PX 0.36321 0.29204 14 1PY 0.07485 -0.09580 15 1PZ 0.00000 0.00000 16 7 C 1S 0.32101 -0.41517 17 1PX 0.00150 -0.39011 18 1PY 0.02488 0.04810 19 1PZ 0.00000 0.00000 20 8 H 1S -0.18029 0.06853 21 9 H 1S -0.27118 0.63029 22 10 H 1S 0.62628 0.30805 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12668 2 1PX 0.06917 1.04264 3 1PY -0.01138 0.00778 1.13549 4 1PZ 0.00000 0.00000 0.00000 1.01996 5 2 H 1S 0.56637 0.50744 0.62389 0.00000 0.85022 6 3 H 1S 0.56158 0.29631 -0.74880 0.00000 -0.01130 7 4 C 1S 0.30776 -0.50921 0.06557 0.00000 -0.01337 8 1PX 0.48683 -0.60593 0.12271 0.00000 -0.00251 9 1PY -0.09144 0.13028 0.09697 0.00000 0.01271 10 1PZ 0.00000 0.00000 0.00000 0.97361 0.00000 11 5 H 1S -0.00801 0.02267 -0.01281 0.00000 -0.01406 12 6 C 1S -0.00720 0.01353 0.02023 0.00000 0.05054 13 1PX -0.01447 0.02343 0.00495 0.00000 0.05473 14 1PY -0.00470 0.02777 0.01750 0.00000 0.05934 15 1PZ 0.00000 0.00000 0.00000 0.01071 0.00000 16 7 C 1S -0.02888 0.00120 0.02428 0.00000 0.01005 17 1PX -0.02219 -0.01912 0.03035 0.00000 0.00748 18 1PY -0.00621 0.01042 -0.00975 0.00000 -0.00062 19 1PZ 0.00000 0.00000 0.00000 -0.22708 0.00000 20 8 H 1S 0.01029 0.00331 -0.00859 0.00000 0.00571 21 9 H 1S 0.00038 -0.01069 -0.01167 0.00000 -0.00145 22 10 H 1S 0.03151 -0.04478 0.00494 0.00000 -0.01135 6 7 8 9 10 6 3 H 1S 0.84454 7 4 C 1S 0.00679 1.12245 8 1PX -0.01689 -0.04200 0.98461 9 1PY -0.00001 0.05052 -0.04042 1.03207 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97793 11 5 H 1S 0.08110 0.58344 -0.31204 0.72762 0.00000 12 6 C 1S -0.02054 0.24317 -0.27865 -0.35614 0.00000 13 1PX -0.01878 0.30325 -0.24041 -0.38264 0.00000 14 1PY -0.02306 0.35529 -0.37449 -0.38845 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.22713 16 7 C 1S 0.00183 -0.00626 0.00064 0.01350 0.00000 17 1PX 0.01426 -0.01976 0.01399 0.00402 0.00000 18 1PY 0.01309 -0.01629 0.02394 0.02608 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00167 20 8 H 1S -0.00263 0.05404 -0.04921 -0.06633 0.00000 21 9 H 1S 0.05618 -0.01955 0.01900 0.02153 0.00000 22 10 H 1S 0.00830 -0.02081 0.01568 0.02386 0.00000 11 12 13 14 15 11 5 H 1S 0.86117 12 6 C 1S -0.02693 1.09616 13 1PX -0.02546 -0.04484 1.04745 14 1PY -0.02950 0.03071 -0.02565 0.97404 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.96901 16 7 C 1S 0.03249 0.29881 0.19379 -0.45219 0.00000 17 1PX -0.01523 -0.17206 0.00046 0.26823 0.00000 18 1PY 0.04650 0.47735 0.27772 -0.52373 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.97331 20 8 H 1S -0.01349 -0.01207 -0.00980 -0.00394 0.00000 21 9 H 1S 0.00921 0.01416 0.00366 0.00675 0.00000 22 10 H 1S -0.00594 0.61052 -0.76115 0.15349 0.00000 16 17 18 19 20 16 7 C 1S 1.10142 17 1PX 0.01205 1.13441 18 1PY -0.06199 0.02710 1.05743 19 1PZ 0.00000 0.00000 0.00000 1.03310 20 8 H 1S 0.55142 -0.52202 -0.62410 0.00000 0.84736 21 9 H 1S 0.58952 0.77718 -0.13837 0.00000 0.00291 22 10 H 1S -0.00048 0.01104 -0.00931 0.00000 -0.01424 21 22 21 9 H 1S 0.86142 22 10 H 1S 0.07171 0.88042 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12668 2 1PX 0.00000 1.04264 3 1PY 0.00000 0.00000 1.13549 4 1PZ 0.00000 0.00000 0.00000 1.01996 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85022 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 3 H 1S 0.84454 7 4 C 1S 0.00000 1.12245 8 1PX 0.00000 0.00000 0.98461 9 1PY 0.00000 0.00000 0.00000 1.03207 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97793 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 5 H 1S 0.86117 12 6 C 1S 0.00000 1.09616 13 1PX 0.00000 0.00000 1.04745 14 1PY 0.00000 0.00000 0.00000 0.97404 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.96901 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 7 C 1S 1.10142 17 1PX 0.00000 1.13441 18 1PY 0.00000 0.00000 1.05743 19 1PZ 0.00000 0.00000 0.00000 1.03310 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84736 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 0.86142 22 10 H 1S 0.00000 0.88042 Gross orbital populations: 1 1 1 C 1S 1.12668 2 1PX 1.04264 3 1PY 1.13549 4 1PZ 1.01996 5 2 H 1S 0.85022 6 3 H 1S 0.84454 7 4 C 1S 1.12245 8 1PX 0.98461 9 1PY 1.03207 10 1PZ 0.97793 11 5 H 1S 0.86117 12 6 C 1S 1.09616 13 1PX 1.04745 14 1PY 0.97404 15 1PZ 0.96901 16 7 C 1S 1.10142 17 1PX 1.13441 18 1PY 1.05743 19 1PZ 1.03310 20 8 H 1S 0.84736 21 9 H 1S 0.86142 22 10 H 1S 0.88042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324772 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850221 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.844537 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117053 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.086671 7 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.326367 0.000000 0.000000 0.000000 8 H 0.000000 0.847363 0.000000 0.000000 9 H 0.000000 0.000000 0.861424 0.000000 10 H 0.000000 0.000000 0.000000 0.880418 Mulliken charges: 1 1 C -0.324772 2 H 0.149779 3 H 0.155463 4 C -0.117053 5 H 0.138827 6 C -0.086671 7 C -0.326367 8 H 0.152637 9 H 0.138576 10 H 0.119582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019530 4 C 0.021773 6 C 0.032911 7 C -0.035154 APT charges: 1 1 C -0.324772 2 H 0.149779 3 H 0.155463 4 C -0.117053 5 H 0.138827 6 C -0.086671 7 C -0.326367 8 H 0.152637 9 H 0.138576 10 H 0.119582 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019530 4 C 0.021773 6 C 0.032911 7 C -0.035154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0691 Y= 0.1054 Z= 0.0000 Tot= 0.1260 N-N= 7.136661479345D+01 E-N=-1.154425260458D+02 KE=-1.323068875406D+01 Symmetry A' KE=-1.176525718383D+01 Symmetry A" KE=-1.465431570231D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059691 -1.036580 2 O -0.951627 -0.927614 3 O -0.819584 -0.804951 4 O -0.697724 -0.685138 5 O -0.635100 -0.593687 6 O -0.551096 -0.480652 7 O -0.526542 -0.488214 8 O -0.472683 -0.441182 9 O -0.448547 -0.424611 10 O -0.433162 -0.396829 11 O -0.357382 -0.335887 12 V 0.009019 -0.246623 13 V 0.062798 -0.210336 14 V 0.143033 -0.172916 15 V 0.190693 -0.147875 16 V 0.207866 -0.129469 17 V 0.215314 -0.197987 18 V 0.224706 -0.203496 19 V 0.232406 -0.204603 20 V 0.236532 -0.183510 21 V 0.254049 -0.188415 22 V 0.271827 -0.170235 Total kinetic energy from orbitals=-1.323068875406D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 30.023 -1.586 30.603 0.000 0.000 4.342 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.020840273 0.029194445 0.000000000 2 1 -0.003376242 -0.006643959 0.000000000 3 1 -0.005462989 -0.008842767 0.000000000 4 6 -0.037874955 0.008633894 0.000000000 5 1 0.006294837 0.008366152 0.000000000 6 6 -0.012187324 -0.093827866 0.000000000 7 6 0.040716995 0.055415762 0.000000000 8 1 -0.008421975 0.005353682 0.000000000 9 1 -0.053728979 -0.065043741 0.000000000 10 1 0.053200360 0.067394399 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.093827866 RMS 0.032320908 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084940765 RMS 0.023211311 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 --- -0.00264 0.01835 0.01926 0.02784 0.03046 Eigenvalues --- 0.05344 0.05690 0.08562 0.08940 0.09845 Eigenvalues --- 0.11022 0.11716 0.12630 0.15459 0.20815 Eigenvalues --- 0.27582 0.28244 0.28560 0.29124 0.35423 Eigenvalues --- 0.36528 0.38915 0.71359 0.79923 RFO step: Lambda=-4.82129551D-02 EMin=-2.64255777D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.12698370 RMS(Int)= 0.03306143 Iteration 2 RMS(Cart)= 0.05304549 RMS(Int)= 0.00123548 Iteration 3 RMS(Cart)= 0.00169875 RMS(Int)= 0.00013958 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00013958 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013958 ClnCor: largest displacement from symmetrization is 4.76D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00408 0.00000 0.01180 0.01180 2.03381 R2 2.02201 0.00546 0.00000 0.01368 0.01368 2.03568 R3 2.56096 -0.01786 0.00000 -0.02458 -0.02458 2.53638 R4 2.02201 0.00629 0.00000 0.02680 0.02680 2.04881 R5 2.91018 -0.03638 0.00000 -0.10391 -0.10391 2.80627 R6 2.53223 0.02143 0.00000 -0.00090 -0.00090 2.53133 R7 1.77937 0.08494 0.00000 0.16932 0.16932 1.94869 R8 2.02201 0.00884 0.00000 0.01351 0.01351 2.03552 R9 1.77937 0.08325 0.00000 0.15659 0.15659 1.93596 A1 2.09241 -0.01016 0.00000 -0.05729 -0.05729 2.03513 A2 2.09836 0.00245 0.00000 0.02478 0.02478 2.12314 A3 2.09241 0.00772 0.00000 0.03250 0.03250 2.12492 A4 2.09241 0.00083 0.00000 0.00704 0.00696 2.09937 A5 2.09836 0.01525 0.00000 0.04925 0.04918 2.14753 A6 2.09241 -0.01608 0.00000 -0.05629 -0.05637 2.03605 A7 2.09241 0.01020 0.00000 0.04718 0.04711 2.13953 A8 2.09836 -0.01626 0.00000 -0.05541 -0.05547 2.04289 A9 2.09241 0.00606 0.00000 0.00823 0.00816 2.10058 A10 2.09241 -0.00187 0.00000 0.02260 0.02260 2.11501 A11 2.09836 0.01310 0.00000 0.03414 0.03414 2.13249 A12 2.09241 -0.01124 0.00000 -0.05674 -0.05674 2.03567 D1 0.00000 0.00000 0.00000 -0.02038 -0.02058 -0.02058 D2 3.14159 0.00000 0.00000 0.00327 0.00347 -3.13813 D3 3.14159 0.00000 0.00000 -0.02360 -0.02380 3.11779 D4 0.00000 0.00000 0.00000 0.00005 0.00025 0.00025 D5 0.00000 0.00000 0.00000 -0.30952 -0.30912 -0.30912 D6 3.14159 0.00000 0.00000 -0.28805 -0.28803 2.85356 D7 3.14159 0.00000 0.00000 -0.28587 -0.28589 2.85570 D8 0.00000 0.00000 0.00000 -0.26440 -0.26480 -0.26480 D9 3.14159 0.00000 0.00000 0.00136 0.00155 -3.14005 D10 0.00000 0.00000 0.00000 -0.00252 -0.00233 -0.00233 D11 0.00000 0.00000 0.00000 -0.02004 -0.02022 -0.02022 D12 3.14159 0.00000 0.00000 -0.02392 -0.02410 3.11749 Item Value Threshold Converged? Maximum Force 0.084941 0.000450 NO RMS Force 0.023211 0.000300 NO Maximum Displacement 0.476463 0.001800 NO RMS Displacement 0.173967 0.001200 NO Predicted change in Energy=-2.534522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670464 -1.612874 0.065339 2 1 0 1.223670 -2.532809 -0.012026 3 1 0 -0.388601 -1.700217 0.241955 4 6 0 1.271243 -0.418100 -0.048963 5 1 0 2.342467 -0.357431 -0.204680 6 6 0 0.539374 0.869707 0.056785 7 6 0 -0.791197 0.955959 -0.071516 8 1 0 -1.298940 1.902599 0.007964 9 1 0 -1.376344 0.134673 -0.252133 10 1 0 1.103497 1.717872 0.217275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076245 0.000000 3 H 1.077238 1.832248 0.000000 4 C 1.342195 2.115567 2.117437 0.000000 5 H 2.108231 2.453791 3.075921 1.084181 0.000000 6 C 2.486055 3.471328 2.738601 1.485012 2.196674 7 C 2.958731 4.029235 2.704740 2.478347 3.400378 8 H 4.029938 5.102628 3.723407 3.463340 4.291014 9 H 2.710006 3.732718 2.141631 2.712296 3.751529 10 H 3.362212 4.258557 3.729651 2.159026 2.453563 6 7 8 9 10 6 C 0.000000 7 C 1.339522 0.000000 8 H 2.109182 1.077149 0.000000 9 H 2.075013 1.024465 1.788632 0.000000 10 H 1.031201 2.062469 2.418603 2.979341 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C4H6)] New FWG=C01 [X(C4H6)] 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 1.480261 -0.522065 0.046564 2 1 0 2.552261 -0.497347 -0.045673 3 1 0 1.034162 -1.484737 0.232837 4 6 0 0.738277 0.591153 -0.061561 5 1 0 1.213857 1.551254 -0.227330 6 6 0 -0.741366 0.593514 0.064582 7 6 0 -1.476907 -0.520161 -0.049556 8 1 0 -2.549566 -0.492149 0.044613 9 1 0 -1.055693 -1.435898 -0.232676 10 1 0 -1.196616 1.504226 0.228060 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3854203 6.0007436 4.6675501 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 71.0429788605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.903319 0.001396 -0.000624 0.428967 Ang= 50.80 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) = 0.514112385932E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006799157 0.011106826 -0.001184789 2 1 -0.002022012 -0.003053781 0.000454692 3 1 -0.001390601 -0.004536212 0.000238986 4 6 -0.010659307 0.000146514 0.003622706 5 1 0.002835416 0.003329400 -0.001164513 6 6 -0.010487479 -0.030780871 -0.006905972 7 6 0.019617720 0.019767088 0.004821435 8 1 -0.003909416 0.001268644 -0.000335196 9 1 -0.021902837 -0.021325041 -0.005328246 10 1 0.021119359 0.024077434 0.005780897 ------------------------------------------------------------------- Cartesian Forces: Max 0.030780871 RMS 0.011968662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032256881 RMS 0.008478324 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 Update second derivatives using D2CorX and points 1 2 DE= -2.55D-02 DEPred=-2.53D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 5.0454D-01 1.9420D+00 Trust test= 1.00D+00 RLast= 6.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00275 0.01835 0.01926 0.02783 0.03045 Eigenvalues --- 0.05344 0.05690 0.08555 0.08928 0.09829 Eigenvalues --- 0.11020 0.11722 0.12627 0.15455 0.21506 Eigenvalues --- 0.27592 0.28228 0.28559 0.29240 0.32237 Eigenvalues --- 0.36423 0.39370 0.71534 0.79400 RFO step: Lambda=-3.69947801D-03 EMin=-2.75390396D-03 Quartic linear search produced a step of 0.62502. Iteration 1 RMS(Cart)= 0.12347419 RMS(Int)= 0.16814342 Iteration 2 RMS(Cart)= 0.11125748 RMS(Int)= 0.09840334 Iteration 3 RMS(Cart)= 0.11001914 RMS(Int)= 0.02901623 Iteration 4 RMS(Cart)= 0.04670029 RMS(Int)= 0.00085292 Iteration 5 RMS(Cart)= 0.00107538 RMS(Int)= 0.00027866 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.00027866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03381 0.00154 0.00738 -0.00042 0.00695 2.04076 R2 2.03568 0.00177 0.00855 -0.00250 0.00605 2.04173 R3 2.53638 -0.00469 -0.01536 0.00157 -0.01379 2.52259 R4 2.04881 0.00316 0.01675 0.00012 0.01687 2.06568 R5 2.80627 -0.00839 -0.06495 0.03371 -0.03124 2.77503 R6 2.53133 0.00622 -0.00056 -0.00803 -0.00860 2.52273 R7 1.94869 0.03226 0.10583 -0.00897 0.09686 2.04555 R8 2.03552 0.00293 0.00844 -0.00252 0.00593 2.04144 R9 1.93596 0.03055 0.09787 -0.01015 0.08773 2.02369 A1 2.03513 -0.00526 -0.03581 -0.02129 -0.05711 1.97802 A2 2.12314 0.00156 0.01549 0.01091 0.02639 2.14952 A3 2.12492 0.00371 0.02031 0.01036 0.03066 2.15557 A4 2.09937 0.00023 0.00435 0.00758 0.01161 2.11098 A5 2.14753 0.00603 0.03074 -0.00788 0.02257 2.17010 A6 2.03605 -0.00625 -0.03523 -0.00024 -0.03574 2.00031 A7 2.13953 0.00467 0.02945 -0.00155 0.02764 2.16717 A8 2.04289 -0.00648 -0.03467 -0.00442 -0.03932 2.00357 A9 2.10058 0.00181 0.00510 0.00550 0.01032 2.11090 A10 2.11501 0.00041 0.01412 0.01700 0.03111 2.14612 A11 2.13249 0.00509 0.02134 0.00366 0.02498 2.15748 A12 2.03567 -0.00549 -0.03546 -0.02069 -0.05617 1.97951 D1 -0.02058 0.00017 -0.01286 -0.02239 -0.03561 -0.05619 D2 -3.13813 -0.00004 0.00217 0.00562 0.00814 -3.12999 D3 3.11779 0.00015 -0.01488 -0.03040 -0.04563 3.07216 D4 0.00025 -0.00006 0.00015 -0.00240 -0.00189 -0.00164 D5 -0.30912 -0.00011 -0.19321 -0.52562 -0.71807 -1.02720 D6 2.85356 -0.00036 -0.18003 -0.49963 -0.67965 2.17391 D7 2.85570 -0.00039 -0.17869 -0.49866 -0.67736 2.17834 D8 -0.26480 -0.00064 -0.16551 -0.47268 -0.63894 -0.90374 D9 -3.14005 0.00000 0.00097 0.00454 0.00585 -3.13419 D10 -0.00233 -0.00001 -0.00146 -0.00367 -0.00479 -0.00712 D11 -0.02022 0.00016 -0.01264 -0.02240 -0.03538 -0.05560 D12 3.11749 0.00015 -0.01507 -0.03061 -0.04602 3.07147 Item Value Threshold Converged? Maximum Force 0.032257 0.000450 NO RMS Force 0.008478 0.000300 NO Maximum Displacement 1.016597 0.001800 NO RMS Displacement 0.381441 0.001200 NO Predicted change in Energy=-7.040526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759171 -1.662646 0.208347 2 1 0 1.301726 -2.567030 -0.023949 3 1 0 -0.146560 -1.839365 0.770278 4 6 0 1.177266 -0.447317 -0.152379 5 1 0 2.133133 -0.310749 -0.664783 6 6 0 0.468038 0.799647 0.161493 7 6 0 -0.784720 1.065050 -0.215742 8 1 0 -1.285725 1.992526 0.020476 9 1 0 -1.386407 0.390590 -0.790093 10 1 0 1.059711 1.538672 0.686353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.080437 1.804945 0.000000 4 C 1.334898 2.127245 2.131105 0.000000 5 H 2.116070 2.488516 3.097267 1.093110 0.000000 6 C 2.479888 3.473319 2.777181 1.468482 2.165237 7 C 3.162875 4.193096 3.132908 2.478035 3.257042 8 H 4.192515 5.242750 4.067344 3.471172 4.178904 9 H 3.133076 4.069466 2.990766 2.771496 3.590925 10 H 3.250731 4.173714 3.587933 2.159037 2.529458 6 7 8 9 10 6 C 0.000000 7 C 1.334971 0.000000 8 H 2.125684 1.080285 0.000000 9 H 2.124103 1.070889 1.798154 0.000000 10 H 1.082456 2.107135 2.480009 3.079201 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 1.577359 -0.451530 0.118691 2 1 0 2.616222 -0.427283 -0.175270 3 1 0 1.318114 -1.322776 0.702700 4 6 0 0.706360 0.509245 -0.197892 5 1 0 1.028059 1.404626 -0.736123 6 6 0 -0.707284 0.509561 0.199663 7 6 0 -1.576447 -0.451738 -0.120663 8 1 0 -2.614688 -0.428425 0.176870 9 1 0 -1.320463 -1.311664 -0.705302 10 1 0 -1.027178 1.392294 0.738330 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5937215 5.3454693 4.5934809 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 70.5134730641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.001944 -0.010512 -0.000737 Ang= 1.23 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) = 0.469363052659E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191122 0.002758512 -0.000674593 2 1 0.000160950 -0.000026503 0.000314195 3 1 -0.000883527 0.000019576 -0.000997655 4 6 0.001897094 -0.004776697 0.003996207 5 1 -0.000532729 0.000784876 -0.002270021 6 6 -0.005180046 0.000344831 -0.005989185 7 6 0.004165532 0.001727176 0.002673488 8 1 -0.000040097 0.000305251 -0.000340585 9 1 -0.003311733 -0.003782533 -0.001553274 10 1 0.003533434 0.002645512 0.004841423 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989185 RMS 0.002705348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006085052 RMS 0.001726976 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.47D-03 DEPred=-7.04D-03 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 8.4853D-01 4.1179D+00 Trust test= 6.36D-01 RLast= 1.37D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.19990 0.00710 0.01835 0.02151 0.02834 Eigenvalues --- 0.03130 0.05382 0.05723 0.08704 0.09502 Eigenvalues --- 0.10531 0.11083 0.11723 0.12753 0.15491 Eigenvalues --- 0.24001 0.27636 0.28283 0.28561 0.29319 Eigenvalues --- 0.36459 0.39126 0.71144 0.78501 RFO step: Lambda=-2.00132461D-01 EMin=-1.99902728D-01 I= 1 Eig= -2.00D-01 Dot1= 4.07D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.07D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.26D-04. Quartic linear search produced a step of 0.01206. Iteration 1 RMS(Cart)= 0.09752534 RMS(Int)= 0.03805068 Iteration 2 RMS(Cart)= 0.03739736 RMS(Int)= 0.00047588 Iteration 3 RMS(Cart)= 0.00048091 RMS(Int)= 0.00034751 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00034751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04076 0.00004 0.00008 0.02143 0.02151 2.06228 R2 2.04173 0.00022 0.00007 0.02242 0.02249 2.06422 R3 2.52259 -0.00271 -0.00017 -0.04954 -0.04971 2.47288 R4 2.06568 0.00070 0.00020 0.05187 0.05207 2.11775 R5 2.77503 0.00138 -0.00038 -0.09717 -0.09755 2.67748 R6 2.52273 -0.00133 -0.00010 -0.00748 -0.00758 2.51515 R7 2.04555 0.00609 0.00117 0.37128 0.37245 2.41800 R8 2.04144 0.00021 0.00007 0.02557 0.02564 2.06708 R9 2.02369 0.00508 0.00106 0.34037 0.34143 2.36512 A1 1.97802 0.00008 -0.00069 -0.09902 -0.09972 1.87830 A2 2.14952 0.00017 0.00032 0.03874 0.03904 2.18857 A3 2.15557 -0.00024 0.00037 0.06038 0.06074 2.21631 A4 2.11098 0.00162 0.00014 0.02643 0.02645 2.13743 A5 2.17010 -0.00130 0.00027 0.07101 0.07114 2.24124 A6 2.00031 -0.00024 -0.00043 -0.09571 -0.09630 1.90401 A7 2.16717 -0.00138 0.00033 0.07100 0.07121 2.23838 A8 2.00357 -0.00047 -0.00047 -0.10320 -0.10381 1.89976 A9 2.11090 0.00192 0.00012 0.03365 0.03367 2.14457 A10 2.14612 0.00015 0.00037 0.03873 0.03909 2.18521 A11 2.15748 -0.00009 0.00030 0.06063 0.06091 2.21839 A12 1.97951 -0.00005 -0.00068 -0.09925 -0.09994 1.87957 D1 -0.05619 0.00103 -0.00043 0.02319 0.02322 -0.03296 D2 -3.12999 -0.00044 0.00010 -0.00589 -0.00625 -3.13624 D3 3.07216 0.00185 -0.00055 0.03171 0.03162 3.10378 D4 -0.00164 0.00037 -0.00002 0.00262 0.00214 0.00050 D5 -1.02720 0.00162 -0.00866 0.10632 0.09662 -0.93058 D6 2.17391 0.00027 -0.00819 0.07795 0.06977 2.24369 D7 2.17834 0.00016 -0.00817 0.07506 0.06689 2.24522 D8 -0.90374 -0.00119 -0.00770 0.04670 0.04004 -0.86370 D9 -3.13419 -0.00033 0.00007 -0.00312 -0.00351 -3.13771 D10 -0.00712 0.00049 -0.00006 0.00586 0.00534 -0.00179 D11 -0.05560 0.00101 -0.00043 0.02263 0.02267 -0.03293 D12 3.07147 0.00184 -0.00055 0.03161 0.03152 3.10299 Item Value Threshold Converged? Maximum Force 0.006085 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.434223 0.001800 NO RMS Displacement 0.122297 0.001200 NO Predicted change in Energy=-4.005010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772393 -1.667462 0.206428 2 1 0 1.343682 -2.575995 0.008551 3 1 0 -0.150513 -1.960725 0.711842 4 6 0 1.145862 -0.453537 -0.108725 5 1 0 2.130147 -0.234866 -0.597867 6 6 0 0.461741 0.765684 0.121443 7 6 0 -0.785523 1.086756 -0.214258 8 1 0 -1.264566 2.049478 -0.013754 9 1 0 -1.616188 0.365607 -0.811213 10 1 0 1.258599 1.584438 0.697553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091310 0.000000 3 H 1.092338 1.762326 0.000000 4 C 1.308593 2.134880 2.150706 0.000000 5 H 2.131366 2.543060 3.145686 1.120666 0.000000 6 C 2.454370 3.457945 2.856000 1.416863 2.074147 7 C 3.192146 4.242511 3.247775 2.472628 3.224123 8 H 4.244211 5.310221 4.224847 3.476243 4.133217 9 H 3.297618 4.252748 3.143202 2.965368 3.800146 10 H 3.324523 4.217957 3.814969 2.194569 2.397409 6 7 8 9 10 6 C 0.000000 7 C 1.330958 0.000000 8 H 2.155583 1.093854 0.000000 9 H 2.312509 1.251565 1.896048 0.000000 10 H 1.279548 2.292929 2.662439 3.467899 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 1.587617 -0.434413 0.110782 2 1 0 2.642609 -0.398761 -0.166123 3 1 0 1.424094 -1.357180 0.671997 4 6 0 0.695835 0.477323 -0.182271 5 1 0 0.955457 1.417045 -0.734913 6 6 0 -0.681852 0.499433 0.147864 7 6 0 -1.598839 -0.438011 -0.079695 8 1 0 -2.655216 -0.366676 0.195071 9 1 0 -1.425648 -1.543131 -0.641059 10 1 0 -0.957856 1.622714 0.694949 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5966619 5.3063184 4.5158758 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 69.9667446183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.019857 -0.005055 0.001355 Ang= 2.35 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) = 0.780444653171E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011827605 -0.041056478 0.009706689 2 1 0.001527687 0.005923372 -0.000697601 3 1 0.002134783 0.007305107 -0.002528448 4 6 0.035535375 0.003567646 -0.018773810 5 1 -0.004614902 -0.008843686 0.001499648 6 6 0.006321638 0.068659620 0.031821904 7 6 -0.038454344 -0.022555886 -0.022947355 8 1 0.006411264 -0.007946158 -0.001577530 9 1 0.052419552 0.034764212 0.034038013 10 1 -0.049453448 -0.039817748 -0.030541511 ------------------------------------------------------------------- Cartesian Forces: Max 0.068659620 RMS 0.027214003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071056966 RMS 0.020452646 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94583. Iteration 1 RMS(Cart)= 0.10230069 RMS(Int)= 0.03763503 Iteration 2 RMS(Cart)= 0.03798152 RMS(Int)= 0.00018015 Iteration 3 RMS(Cart)= 0.00023970 RMS(Int)= 0.00001781 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06228 -0.00401 -0.02035 0.00000 -0.02035 2.04193 R2 2.06422 -0.00493 -0.02127 0.00000 -0.02127 2.04295 R3 2.47288 0.02971 0.04702 0.00000 0.04702 2.51990 R4 2.11775 -0.00643 -0.04925 0.00000 -0.04925 2.06850 R5 2.67748 0.04123 0.09226 0.00000 0.09226 2.76974 R6 2.51515 -0.02047 0.00717 0.00000 0.00717 2.52232 R7 2.41800 -0.07003 -0.35227 0.00000 -0.35227 2.06572 R8 2.06708 -0.01009 -0.02425 0.00000 -0.02425 2.04283 R9 2.36512 -0.07106 -0.32293 0.00000 -0.32293 2.04218 A1 1.87830 0.00752 0.09432 0.00000 0.09432 1.97262 A2 2.18857 -0.00204 -0.03693 0.00000 -0.03693 2.15164 A3 2.21631 -0.00547 -0.05745 0.00000 -0.05745 2.15887 A4 2.13743 -0.00475 -0.02501 0.00000 -0.02501 2.11242 A5 2.24124 -0.00666 -0.06728 0.00000 -0.06728 2.17396 A6 1.90401 0.01142 0.09109 0.00000 0.09110 1.99510 A7 2.23838 0.00110 -0.06735 0.00000 -0.06735 2.17103 A8 1.89976 0.00872 0.09818 0.00000 0.09819 1.99795 A9 2.14457 -0.00981 -0.03185 0.00000 -0.03185 2.11273 A10 2.18521 0.00350 -0.03698 0.00000 -0.03698 2.14824 A11 2.21839 -0.01132 -0.05761 0.00000 -0.05761 2.16078 A12 1.87957 0.00782 0.09453 0.00000 0.09453 1.97409 D1 -0.03296 0.00093 -0.02197 0.00000 -0.02199 -0.05495 D2 -3.13624 0.00013 0.00591 0.00000 0.00594 -3.13030 D3 3.10378 0.00089 -0.02990 0.00000 -0.02993 3.07385 D4 0.00050 0.00009 -0.00202 0.00000 -0.00200 -0.00150 D5 -0.93058 0.00027 -0.09139 0.00000 -0.09133 -1.02191 D6 2.24369 0.00002 -0.06599 0.00000 -0.06599 2.17769 D7 2.24522 -0.00021 -0.06326 0.00000 -0.06326 2.18196 D8 -0.86370 -0.00046 -0.03787 0.00000 -0.03792 -0.90162 D9 -3.13771 0.00032 0.00332 0.00000 0.00335 -3.13436 D10 -0.00179 0.00021 -0.00505 0.00000 -0.00502 -0.00681 D11 -0.03293 0.00095 -0.02144 0.00000 -0.02147 -0.05440 D12 3.10299 0.00084 -0.02981 0.00000 -0.02984 3.07315 Item Value Threshold Converged? Maximum Force 0.071057 0.000450 NO RMS Force 0.020453 0.000300 NO Maximum Displacement 0.409504 0.001800 NO RMS Displacement 0.115840 0.001200 NO Predicted change in Energy=-2.273983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758791 -1.663177 0.208406 2 1 0 1.301497 -2.568548 -0.022558 3 1 0 -0.147292 -1.844819 0.769438 4 6 0 1.175086 -0.448544 -0.151475 5 1 0 2.131736 -0.309002 -0.664803 6 6 0 0.469047 0.797971 0.158271 7 6 0 -0.784162 1.067125 -0.214010 8 1 0 -1.282639 1.997199 0.020695 9 1 0 -1.399488 0.389313 -0.788298 10 1 0 1.073056 1.541861 0.684333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080542 0.000000 3 H 1.081081 1.802784 0.000000 4 C 1.333473 2.127679 2.132217 0.000000 5 H 2.116899 2.491450 3.099960 1.094603 0.000000 6 C 2.478652 3.472625 2.781679 1.465686 2.160411 7 C 3.164440 4.195800 3.138820 2.477865 3.255672 8 H 4.195357 5.246491 4.075627 3.471558 4.176892 9 H 3.140748 4.078066 2.997647 2.781363 3.601727 10 H 3.255385 4.177001 3.600846 2.161179 2.523224 6 7 8 9 10 6 C 0.000000 7 C 1.334754 0.000000 8 H 2.127317 1.081020 0.000000 9 H 2.134108 1.080677 1.803724 0.000000 10 H 1.093133 2.116991 2.489387 3.100078 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 1.577953 -0.450488 0.118395 2 1 0 2.617717 -0.425712 -0.174603 3 1 0 1.323691 -1.324643 0.701439 4 6 0 0.705797 0.507601 -0.197137 5 1 0 1.024304 1.405353 -0.736350 6 6 0 -0.706013 0.509251 0.196592 7 6 0 -1.577627 -0.451339 -0.118247 8 1 0 -2.616904 -0.425431 0.178123 9 1 0 -1.324860 -1.324615 -0.702507 10 1 0 -1.024605 1.404896 0.736278 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5941652 5.3434951 4.5891969 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 70.4798812800 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001170 -0.000250 0.000012 Ang= 0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.018691 0.004804 -0.001347 Ang= -2.22 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) = 0.468184313982E-01 A.U. after 9 cycles NFock= 8 Conv=0.24D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498541 0.000567056 -0.000083355 2 1 0.000235212 0.000301807 0.000258579 3 1 -0.000687498 0.000404305 -0.001110599 4 6 0.003598022 -0.004246266 0.002675204 5 1 -0.000823153 0.000298054 -0.002018596 6 6 -0.004122620 0.004602078 -0.003325423 7 6 0.001733470 -0.000320160 0.000681110 8 1 0.000339161 -0.000159968 -0.000431286 9 1 0.000014968 -0.000902316 0.001155054 10 1 0.000210980 -0.000544591 0.002199313 ------------------------------------------------------------------- Cartesian Forces: Max 0.004602078 RMS 0.001880535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003212609 RMS 0.001117177 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00685 0.01835 0.02130 0.02827 0.03117 Eigenvalues --- 0.05379 0.05720 0.08683 0.09242 0.10027 Eigenvalues --- 0.11015 0.11721 0.12618 0.15427 0.20480 Eigenvalues --- 0.27510 0.28137 0.28421 0.28641 0.29418 Eigenvalues --- 0.36464 0.41053 0.72625 0.79076 RFO step: Lambda=-5.44998997D-04 EMin= 6.84808636D-03 Quartic linear search produced a step of 0.00477. Iteration 1 RMS(Cart)= 0.02442356 RMS(Int)= 0.00038831 Iteration 2 RMS(Cart)= 0.00045955 RMS(Int)= 0.00011470 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04193 -0.00019 0.00001 -0.00060 -0.00060 2.04133 R2 2.04295 -0.00007 0.00001 0.00041 0.00042 2.04336 R3 2.51990 -0.00112 -0.00001 -0.00218 -0.00219 2.51771 R4 2.06850 0.00027 0.00001 -0.00110 -0.00109 2.06741 R5 2.76974 0.00321 -0.00003 0.01524 0.01521 2.78496 R6 2.52232 -0.00263 0.00000 -0.00387 -0.00387 2.51845 R7 2.06572 0.00080 0.00010 0.00132 0.00142 2.06714 R8 2.04283 -0.00039 0.00001 -0.00124 -0.00123 2.04160 R9 2.04218 -0.00006 0.00009 0.00143 0.00152 2.04370 A1 1.97262 0.00048 -0.00003 0.00470 0.00467 1.97729 A2 2.15164 0.00006 0.00001 -0.00081 -0.00081 2.15083 A3 2.15887 -0.00054 0.00002 -0.00383 -0.00382 2.15505 A4 2.11242 0.00131 0.00001 0.01077 0.01052 2.12294 A5 2.17396 -0.00158 0.00002 -0.00616 -0.00640 2.16756 A6 1.99510 0.00035 -0.00002 -0.00229 -0.00258 1.99253 A7 2.17103 -0.00125 0.00002 -0.00380 -0.00398 2.16705 A8 1.99795 0.00007 -0.00003 -0.00491 -0.00513 1.99282 A9 2.11273 0.00124 0.00001 0.01058 0.01039 2.12312 A10 2.14824 0.00037 0.00001 0.00167 0.00168 2.14991 A11 2.16078 -0.00078 0.00002 -0.00469 -0.00469 2.15609 A12 1.97409 0.00042 -0.00003 0.00311 0.00307 1.97717 D1 -0.05495 0.00104 0.00001 0.05275 0.05284 -0.00211 D2 -3.13030 -0.00041 0.00000 0.00742 0.00734 -3.12296 D3 3.07385 0.00180 0.00001 0.05907 0.05916 3.13301 D4 -0.00150 0.00036 0.00000 0.01374 0.01366 0.01216 D5 -1.02191 0.00154 0.00003 0.03654 0.03640 -0.98551 D6 2.17769 0.00027 0.00002 -0.00048 -0.00046 2.17723 D7 2.18196 0.00015 0.00002 -0.00654 -0.00652 2.17544 D8 -0.90162 -0.00113 0.00001 -0.04356 -0.04338 -0.94500 D9 -3.13436 -0.00029 0.00000 0.01236 0.01228 -3.12207 D10 -0.00681 0.00048 0.00000 0.02058 0.02050 0.01369 D11 -0.05440 0.00102 0.00001 0.05117 0.05126 -0.00314 D12 3.07315 0.00179 0.00001 0.05939 0.05947 3.13262 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.067407 0.001800 NO RMS Displacement 0.024532 0.001200 NO Predicted change in Energy=-2.771535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754548 -1.656931 0.204077 2 1 0 1.297865 -2.565638 -0.010270 3 1 0 -0.171632 -1.827768 0.735321 4 6 0 1.188384 -0.446915 -0.146216 5 1 0 2.135012 -0.308092 -0.676796 6 6 0 0.476039 0.807574 0.154975 7 6 0 -0.780545 1.060764 -0.209711 8 1 0 -1.281869 1.993492 0.004508 9 1 0 -1.398161 0.358346 -0.752628 10 1 0 1.075992 1.544546 0.696740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080225 0.000000 3 H 1.081302 1.805485 0.000000 4 C 1.332312 2.125900 2.129203 0.000000 5 H 2.121552 2.498316 3.102273 1.094026 0.000000 6 C 2.480677 3.475810 2.775123 1.473735 2.165351 7 C 3.148586 4.184537 3.099594 2.480687 3.254598 8 H 4.184782 5.238406 4.045830 3.475695 4.175708 9 H 3.100126 4.045903 2.915041 2.776040 3.596276 10 H 3.255072 4.176446 3.595908 2.165439 2.537793 6 7 8 9 10 6 C 0.000000 7 C 1.332705 0.000000 8 H 2.125860 1.080369 0.000000 9 H 2.130299 1.081480 1.805680 0.000000 10 H 1.093883 2.121892 2.498048 3.103090 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 1.569853 -0.454869 0.118561 2 1 0 2.614526 -0.431207 -0.155275 3 1 0 1.293094 -1.341180 0.672700 4 6 0 0.711719 0.516164 -0.190885 5 1 0 1.026389 1.404506 -0.746514 6 6 0 -0.711640 0.516357 0.191139 7 6 0 -1.569783 -0.455093 -0.118667 8 1 0 -2.614701 -0.430380 0.154705 9 1 0 -1.293450 -1.342482 -0.671640 10 1 0 -1.026750 1.405388 0.745134 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3358211 5.3839260 4.5978896 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 70.4943583821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000010 0.001207 0.000011 Ang= -0.14 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) = 0.465293688893E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411725 0.000048353 0.000034867 2 1 -0.000077439 -0.000017349 0.000007909 3 1 0.000022157 0.000086507 -0.000117936 4 6 -0.000282214 0.001273670 0.000493973 5 1 -0.000127098 0.000138041 -0.000036994 6 6 0.000449972 -0.000882614 -0.000796190 7 6 0.000199905 -0.000387936 0.000178302 8 1 -0.000050834 -0.000118813 -0.000039467 9 1 0.000239095 0.000027277 0.000185581 10 1 0.000038181 -0.000167134 0.000089957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273670 RMS 0.000372806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001803332 RMS 0.000420721 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 DE= -2.89D-04 DEPred=-2.77D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.4270D+00 3.9295D-01 Trust test= 1.04D+00 RLast= 1.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00699 0.01834 0.02056 0.02749 0.02988 Eigenvalues --- 0.05314 0.05669 0.08692 0.09240 0.10126 Eigenvalues --- 0.11024 0.11730 0.12553 0.15348 0.20397 Eigenvalues --- 0.27045 0.27687 0.28321 0.28611 0.29563 Eigenvalues --- 0.36387 0.41881 0.73089 0.78412 RFO step: Lambda=-3.10810540D-05 EMin= 6.99036574D-03 Quartic linear search produced a step of 0.06702. Iteration 1 RMS(Cart)= 0.01408103 RMS(Int)= 0.00006906 Iteration 2 RMS(Cart)= 0.00008382 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04133 -0.00003 -0.00004 -0.00029 -0.00033 2.04100 R2 2.04336 -0.00009 0.00003 -0.00024 -0.00021 2.04315 R3 2.51771 0.00003 -0.00015 0.00087 0.00072 2.51843 R4 2.06741 -0.00007 -0.00007 -0.00032 -0.00040 2.06701 R5 2.78496 -0.00180 0.00102 -0.00585 -0.00483 2.78012 R6 2.51845 -0.00055 -0.00026 0.00042 0.00016 2.51861 R7 2.06714 -0.00005 0.00010 0.00004 0.00014 2.06728 R8 2.04160 -0.00009 -0.00008 -0.00039 -0.00047 2.04113 R9 2.04370 -0.00025 0.00010 -0.00048 -0.00038 2.04332 A1 1.97729 0.00001 0.00031 0.00116 0.00147 1.97876 A2 2.15083 0.00015 -0.00005 0.00013 0.00007 2.15090 A3 2.15505 -0.00016 -0.00026 -0.00128 -0.00154 2.15351 A4 2.12294 0.00054 0.00070 0.00014 0.00082 2.12375 A5 2.16756 -0.00075 -0.00043 -0.00150 -0.00195 2.16560 A6 1.99253 0.00022 -0.00017 0.00144 0.00124 1.99376 A7 2.16705 -0.00071 -0.00027 -0.00143 -0.00172 2.16533 A8 1.99282 0.00022 -0.00034 0.00155 0.00118 1.99400 A9 2.12312 0.00050 0.00070 0.00000 0.00067 2.12379 A10 2.14991 0.00025 0.00011 0.00055 0.00066 2.15058 A11 2.15609 -0.00029 -0.00031 -0.00179 -0.00211 2.15398 A12 1.97717 0.00004 0.00021 0.00125 0.00145 1.97862 D1 -0.00211 0.00007 0.00354 0.00164 0.00518 0.00307 D2 -3.12296 -0.00013 0.00049 -0.00314 -0.00265 -3.12562 D3 3.13301 0.00017 0.00396 0.00249 0.00646 3.13947 D4 0.01216 -0.00003 0.00092 -0.00229 -0.00138 0.01079 D5 -0.98551 0.00036 0.00244 0.02500 0.02743 -0.95808 D6 2.17723 0.00013 -0.00003 0.01904 0.01901 2.19625 D7 2.17544 0.00017 -0.00044 0.02056 0.02012 2.19556 D8 -0.94500 -0.00006 -0.00291 0.01460 0.01170 -0.93330 D9 -3.12207 -0.00015 0.00082 -0.00400 -0.00318 -3.12525 D10 0.01369 -0.00006 0.00137 -0.00374 -0.00237 0.01132 D11 -0.00314 0.00010 0.00344 0.00240 0.00584 0.00270 D12 3.13262 0.00018 0.00399 0.00266 0.00665 3.13927 Item Value Threshold Converged? Maximum Force 0.001803 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.031263 0.001800 NO RMS Displacement 0.014081 0.001200 NO Predicted change in Energy=-1.669801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749203 -1.652301 0.199645 2 1 0 1.290110 -2.563200 -0.010578 3 1 0 -0.184612 -1.818015 0.718777 4 6 0 1.193388 -0.443385 -0.142842 5 1 0 2.144160 -0.307733 -0.666353 6 6 0 0.481677 0.810173 0.151129 7 6 0 -0.779273 1.053932 -0.205130 8 1 0 -1.284057 1.985405 0.005130 9 1 0 -1.396166 0.342230 -0.736248 10 1 0 1.081204 1.552273 0.686472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080051 0.000000 3 H 1.081190 1.806119 0.000000 4 C 1.332694 2.126138 2.128586 0.000000 5 H 2.122197 2.499315 3.102051 1.093816 0.000000 6 C 2.477439 3.472658 2.770115 1.471176 2.163756 7 C 3.134291 4.171791 3.074948 2.477343 3.257809 8 H 4.171917 5.226508 4.022944 3.472557 4.178761 9 H 3.075168 4.022959 2.872563 2.770399 3.600172 10 H 3.258301 4.179311 3.600303 2.164024 2.533700 6 7 8 9 10 6 C 0.000000 7 C 1.332791 0.000000 8 H 2.126100 1.080120 0.000000 9 H 2.129014 1.081278 1.806166 0.000000 10 H 1.093955 2.122422 2.499258 3.102531 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 1.562782 -0.458497 0.117541 2 1 0 2.608933 -0.437866 -0.150141 3 1 0 1.276117 -1.349163 0.659305 4 6 0 0.711674 0.521087 -0.185945 5 1 0 1.032565 1.411673 -0.733959 6 6 0 -0.711703 0.521161 0.186019 7 6 0 -1.562679 -0.458642 -0.117559 8 1 0 -2.608957 -0.437704 0.149876 9 1 0 -1.276152 -1.349745 -0.658855 10 1 0 -1.032957 1.412152 0.733439 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1727573 5.4291076 4.6131075 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 70.5373029424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000705 -0.000015 Ang= -0.08 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) = 0.465076201550E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160887 0.000191986 -0.000125996 2 1 -0.000072634 -0.000078106 0.000041898 3 1 0.000045457 -0.000050451 0.000036732 4 6 0.000192914 -0.000329414 -0.000259776 5 1 0.000140272 0.000037769 0.000150849 6 6 -0.000299178 0.000370461 0.000205842 7 6 0.000151259 -0.000214568 0.000186106 8 1 -0.000099835 -0.000048012 -0.000053980 9 1 0.000047823 0.000087484 -0.000005103 10 1 0.000054808 0.000032852 -0.000176573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370461 RMS 0.000162057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329835 RMS 0.000130853 Search for a local minimum. Step number 7 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. Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -2.17D-05 DEPred=-1.67D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 1.4270D+00 1.2988D-01 Trust test= 1.30D+00 RLast= 4.33D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 1 0 Eigenvalues --- 0.00372 0.01835 0.02250 0.02854 0.03116 Eigenvalues --- 0.05431 0.05796 0.08717 0.09363 0.10023 Eigenvalues --- 0.11012 0.11779 0.12550 0.15343 0.19807 Eigenvalues --- 0.26791 0.27680 0.28363 0.28612 0.29661 Eigenvalues --- 0.36162 0.46716 0.73457 0.78388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.36910900D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42913 -0.42913 Iteration 1 RMS(Cart)= 0.02198877 RMS(Int)= 0.00016656 Iteration 2 RMS(Cart)= 0.00021645 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04100 0.00002 -0.00014 0.00003 -0.00011 2.04089 R2 2.04315 -0.00001 -0.00009 0.00006 -0.00003 2.04312 R3 2.51843 -0.00001 0.00031 -0.00017 0.00014 2.51856 R4 2.06701 0.00005 -0.00017 -0.00028 -0.00045 2.06656 R5 2.78012 0.00030 -0.00207 0.00196 -0.00011 2.78001 R6 2.51861 -0.00016 0.00007 -0.00002 0.00005 2.51866 R7 2.06728 -0.00003 0.00006 0.00032 0.00038 2.06766 R8 2.04113 -0.00001 -0.00020 0.00001 -0.00019 2.04094 R9 2.04332 -0.00008 -0.00016 0.00058 0.00041 2.04373 A1 1.97876 -0.00012 0.00063 -0.00033 0.00030 1.97906 A2 2.15090 0.00011 0.00003 0.00059 0.00062 2.15152 A3 2.15351 0.00000 -0.00066 -0.00025 -0.00091 2.15260 A4 2.12375 0.00018 0.00035 0.00122 0.00156 2.12532 A5 2.16560 -0.00033 -0.00084 -0.00228 -0.00312 2.16248 A6 1.99376 0.00015 0.00053 0.00106 0.00159 1.99535 A7 2.16533 -0.00029 -0.00074 -0.00219 -0.00294 2.16239 A8 1.99400 0.00012 0.00051 0.00083 0.00133 1.99533 A9 2.12379 0.00017 0.00029 0.00137 0.00165 2.12544 A10 2.15058 0.00015 0.00028 0.00066 0.00094 2.15152 A11 2.15398 -0.00006 -0.00091 -0.00054 -0.00145 2.15253 A12 1.97862 -0.00010 0.00062 -0.00012 0.00050 1.97912 D1 0.00307 -0.00002 0.00222 -0.00166 0.00057 0.00364 D2 -3.12562 0.00001 -0.00114 -0.00147 -0.00261 -3.12823 D3 3.13947 -0.00006 0.00277 -0.00188 0.00089 3.14036 D4 0.01079 -0.00003 -0.00059 -0.00170 -0.00229 0.00850 D5 -0.95808 0.00012 0.01177 0.02873 0.04050 -0.91757 D6 2.19625 0.00013 0.00816 0.02785 0.03601 2.23226 D7 2.19556 0.00015 0.00863 0.02890 0.03753 2.23309 D8 -0.93330 0.00016 0.00502 0.02802 0.03304 -0.90026 D9 -3.12525 0.00000 -0.00136 -0.00199 -0.00336 -3.12861 D10 0.01132 -0.00004 -0.00102 -0.00253 -0.00355 0.00777 D11 0.00270 -0.00001 0.00251 -0.00106 0.00145 0.00415 D12 3.13927 -0.00005 0.00285 -0.00160 0.00126 3.14053 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.048456 0.001800 NO RMS Displacement 0.021980 0.001200 NO Predicted change in Energy=-1.160527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741698 -1.646921 0.191684 2 1 0 1.279028 -2.561401 -0.011740 3 1 0 -0.202770 -1.806487 0.693136 4 6 0 1.200906 -0.440121 -0.138511 5 1 0 2.161216 -0.308139 -0.644768 6 6 0 0.488443 0.815067 0.146241 7 6 0 -0.778732 1.044849 -0.197089 8 1 0 -1.288556 1.974872 0.006814 9 1 0 -1.395844 0.320558 -0.711103 10 1 0 1.090245 1.567102 0.665336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079990 0.000000 3 H 1.081173 1.806231 0.000000 4 C 1.332767 2.126500 2.128121 0.000000 5 H 2.122974 2.501234 3.102171 1.093578 0.000000 6 C 2.475397 3.471386 2.765757 1.471116 2.164592 7 C 3.115843 4.156173 3.042096 2.475385 3.267154 8 H 4.156140 5.212544 3.993575 3.471416 4.187796 9 H 3.042216 3.993712 2.814183 2.765791 3.612802 10 H 3.267380 4.187912 3.612999 2.165031 2.525842 6 7 8 9 10 6 C 0.000000 7 C 1.332820 0.000000 8 H 2.126574 1.080019 0.000000 9 H 2.128407 1.081497 1.806564 0.000000 10 H 1.094158 2.123582 2.501725 3.103078 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 1.553634 -0.463914 0.115468 2 1 0 2.602407 -0.448093 -0.141831 3 1 0 1.253591 -1.361024 0.639018 4 6 0 0.713454 0.527854 -0.179082 5 1 0 1.045019 1.425132 -0.709052 6 6 0 -0.713459 0.527986 0.178833 7 6 0 -1.553651 -0.463963 -0.115316 8 1 0 -2.602390 -0.448189 0.142245 9 1 0 -1.253562 -1.361260 -0.639187 10 1 0 -1.044933 1.425658 0.709390 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9349131 5.4853035 4.6258968 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 70.5731716502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000015 0.001087 0.000014 Ang= -0.12 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) = 0.464901688200E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008343 -0.000052805 -0.000167785 2 1 -0.000038613 -0.000077354 0.000062632 3 1 0.000036147 -0.000136861 0.000090785 4 6 0.000118976 -0.000139181 -0.000370702 5 1 0.000175129 -0.000036696 0.000227365 6 6 -0.000075581 0.000316090 0.000509245 7 6 -0.000021130 -0.000041046 0.000111000 8 1 -0.000078819 -0.000019680 -0.000070051 9 1 -0.000000858 0.000211377 -0.000003400 10 1 -0.000106909 -0.000023844 -0.000389089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509245 RMS 0.000175532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545615 RMS 0.000161457 Search for a local minimum. Step number 8 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. Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -1.75D-05 DEPred=-1.16D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 1.4270D+00 2.2272D-01 Trust test= 1.50D+00 RLast= 7.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00147 0.01835 0.02146 0.02849 0.03492 Eigenvalues --- 0.05479 0.06013 0.08695 0.09222 0.10255 Eigenvalues --- 0.11053 0.11823 0.12633 0.15330 0.19825 Eigenvalues --- 0.27254 0.27840 0.28384 0.28630 0.31046 Eigenvalues --- 0.36885 0.54586 0.74977 0.83087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.21279485D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13735 -1.33824 0.20089 Iteration 1 RMS(Cart)= 0.03570358 RMS(Int)= 0.00046764 Iteration 2 RMS(Cart)= 0.00062182 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04089 0.00003 -0.00006 0.00001 -0.00006 2.04083 R2 2.04312 0.00003 0.00001 -0.00010 -0.00009 2.04303 R3 2.51856 0.00024 0.00001 0.00074 0.00075 2.51931 R4 2.06656 0.00004 -0.00043 -0.00006 -0.00049 2.06607 R5 2.78001 0.00055 0.00084 -0.00181 -0.00097 2.77904 R6 2.51866 0.00011 0.00003 0.00060 0.00063 2.51930 R7 2.06766 -0.00026 0.00041 -0.00104 -0.00063 2.06703 R8 2.04094 0.00001 -0.00012 0.00002 -0.00010 2.04083 R9 2.04373 -0.00014 0.00055 -0.00085 -0.00030 2.04343 A1 1.97906 -0.00016 0.00004 -0.00009 -0.00004 1.97902 A2 2.15152 0.00003 0.00069 -0.00021 0.00048 2.15200 A3 2.15260 0.00013 -0.00073 0.00029 -0.00044 2.15216 A4 2.12532 -0.00016 0.00162 -0.00165 -0.00003 2.12529 A5 2.16248 0.00020 -0.00316 0.00053 -0.00263 2.15985 A6 1.99535 -0.00004 0.00156 0.00109 0.00265 1.99800 A7 2.16239 0.00025 -0.00300 0.00041 -0.00258 2.15981 A8 1.99533 -0.00005 0.00127 0.00121 0.00248 1.99781 A9 2.12544 -0.00020 0.00174 -0.00164 0.00010 2.12554 A10 2.15152 0.00005 0.00094 -0.00028 0.00066 2.15218 A11 2.15253 0.00012 -0.00122 0.00050 -0.00073 2.15181 A12 1.97912 -0.00016 0.00028 -0.00022 0.00006 1.97918 D1 0.00364 -0.00004 -0.00039 -0.00211 -0.00250 0.00114 D2 -3.12823 0.00009 -0.00244 0.00070 -0.00174 -3.12997 D3 3.14036 -0.00014 -0.00028 -0.00302 -0.00331 3.13706 D4 0.00850 -0.00001 -0.00233 -0.00022 -0.00255 0.00595 D5 -0.91757 -0.00002 0.04055 0.02372 0.06427 -0.85330 D6 2.23226 0.00012 0.03714 0.02694 0.06408 2.29634 D7 2.23309 0.00010 0.03864 0.02635 0.06499 2.29809 D8 -0.90026 0.00024 0.03523 0.02958 0.06481 -0.83545 D9 -3.12861 0.00010 -0.00318 0.00097 -0.00221 -3.13082 D10 0.00777 0.00001 -0.00356 0.00031 -0.00325 0.00452 D11 0.00415 -0.00005 0.00047 -0.00247 -0.00200 0.00215 D12 3.14053 -0.00014 0.00009 -0.00314 -0.00304 3.13749 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.082101 0.001800 NO RMS Displacement 0.035663 0.001200 NO Predicted change in Energy=-1.263855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730935 -1.640570 0.178158 2 1 0 1.265883 -2.558958 -0.013426 3 1 0 -0.229792 -1.793857 0.649690 4 6 0 1.210942 -0.435805 -0.130808 5 1 0 2.188465 -0.309623 -0.603960 6 6 0 0.497395 0.821614 0.138308 7 6 0 -0.779034 1.032360 -0.183586 8 1 0 -1.293459 1.962251 0.008743 9 1 0 -1.399210 0.290726 -0.667997 10 1 0 1.103507 1.591242 0.624878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079959 0.000000 3 H 1.081126 1.806141 0.000000 4 C 1.333164 2.127105 2.128190 0.000000 5 H 2.123093 2.501879 3.102024 1.093319 0.000000 6 C 2.473556 3.470139 2.762426 1.470604 2.165728 7 C 3.091184 4.136207 2.997251 2.473520 3.283852 8 H 4.136084 5.195388 3.956077 3.470183 4.202453 9 H 2.997232 3.956246 2.729345 2.762121 3.638122 10 H 3.283744 4.202137 3.638295 2.165992 2.510072 6 7 8 9 10 6 C 0.000000 7 C 1.333154 0.000000 8 H 2.127204 1.079963 0.000000 9 H 2.128163 1.081338 1.806421 0.000000 10 H 1.093823 2.123658 2.502541 3.102653 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 1.541597 -0.471810 0.110753 2 1 0 2.594494 -0.459881 -0.129202 3 1 0 1.223944 -1.380244 0.603377 4 6 0 0.715974 0.537247 -0.167590 5 1 0 1.065381 1.446938 -0.663294 6 6 0 -0.716012 0.537393 0.167213 7 6 0 -1.541654 -0.471794 -0.110558 8 1 0 -2.594425 -0.460191 0.129980 9 1 0 -1.223863 -1.380033 -0.603919 10 1 0 -1.064962 1.447195 0.664147 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6294186 5.5634651 4.6378940 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 70.6188619264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000032 0.001502 0.000005 Ang= -0.17 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) = 0.464724789805E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243133 -0.000144109 -0.000218214 2 1 -0.000010978 -0.000055467 0.000059032 3 1 -0.000002410 -0.000201812 0.000090164 4 6 0.000134259 -0.000376334 -0.000115866 5 1 0.000140317 -0.000051149 0.000155210 6 6 -0.000203968 0.000403052 0.000306047 7 6 -0.000002617 0.000248936 0.000132142 8 1 -0.000045635 0.000002880 -0.000061050 9 1 -0.000135473 0.000180294 -0.000036113 10 1 -0.000116629 -0.000006291 -0.000311351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403052 RMS 0.000177786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958845 RMS 0.000320335 Search for a local minimum. Step number 9 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. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 DE= -1.77D-05 DEPred=-1.26D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4270D+00 3.8823D-01 Trust test= 1.40D+00 RLast= 1.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00104 0.01835 0.02114 0.02817 0.03236 Eigenvalues --- 0.05405 0.05764 0.08665 0.09084 0.10181 Eigenvalues --- 0.11035 0.11820 0.12591 0.15333 0.21976 Eigenvalues --- 0.27207 0.27820 0.28394 0.28636 0.31789 Eigenvalues --- 0.37262 0.61408 0.75187 0.88412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.39419401D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92213 -1.79607 0.65728 0.21666 Iteration 1 RMS(Cart)= 0.01824035 RMS(Int)= 0.00014410 Iteration 2 RMS(Cart)= 0.00019677 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04083 0.00003 0.00012 0.00002 0.00014 2.04097 R2 2.04303 0.00007 -0.00001 -0.00001 -0.00002 2.04302 R3 2.51931 0.00026 0.00042 -0.00012 0.00030 2.51961 R4 2.06607 0.00005 0.00003 0.00020 0.00023 2.06630 R5 2.77904 0.00096 0.00025 0.00000 0.00025 2.77929 R6 2.51930 0.00024 0.00050 -0.00018 0.00032 2.51962 R7 2.06703 -0.00021 -0.00095 0.00081 -0.00014 2.06689 R8 2.04083 0.00001 0.00017 -0.00003 0.00014 2.04098 R9 2.04343 -0.00003 -0.00055 0.00055 -0.00001 2.04343 A1 1.97902 -0.00018 -0.00062 -0.00040 -0.00102 1.97800 A2 2.15200 -0.00005 -0.00011 0.00000 -0.00011 2.15188 A3 2.15216 0.00023 0.00072 0.00040 0.00113 2.15329 A4 2.12529 -0.00047 -0.00158 -0.00038 -0.00196 2.12333 A5 2.15985 0.00079 0.00073 0.00149 0.00223 2.16208 A6 1.99800 -0.00032 0.00079 -0.00110 -0.00030 1.99770 A7 2.15981 0.00083 0.00056 0.00162 0.00218 2.16199 A8 1.99781 -0.00032 0.00087 -0.00107 -0.00020 1.99761 A9 2.12554 -0.00051 -0.00150 -0.00054 -0.00203 2.12351 A10 2.15218 -0.00007 -0.00036 0.00013 -0.00023 2.15195 A11 2.15181 0.00026 0.00105 0.00030 0.00136 2.15316 A12 1.97918 -0.00019 -0.00070 -0.00043 -0.00113 1.97805 D1 0.00114 -0.00002 -0.00393 0.00088 -0.00304 -0.00190 D2 -3.12997 0.00010 0.00125 -0.00090 0.00036 -3.12961 D3 3.13706 -0.00012 -0.00523 0.00086 -0.00437 3.13269 D4 0.00595 0.00000 -0.00005 -0.00092 -0.00097 0.00498 D5 -0.85330 -0.00008 0.01792 0.01413 0.03205 -0.82125 D6 2.29634 0.00007 0.02350 0.01272 0.03622 2.33256 D7 2.29809 0.00003 0.02277 0.01247 0.03524 2.33332 D8 -0.83545 0.00019 0.02835 0.01105 0.03941 -0.79605 D9 -3.13082 0.00012 0.00159 -0.00078 0.00080 -3.13002 D10 0.00452 0.00004 0.00062 -0.00082 -0.00020 0.00432 D11 0.00215 -0.00005 -0.00438 0.00073 -0.00365 -0.00150 D12 3.13749 -0.00013 -0.00534 0.00069 -0.00465 3.13284 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.047262 0.001800 NO RMS Displacement 0.018235 0.001200 NO Predicted change in Energy=-3.066144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727637 -1.640593 0.171308 2 1 0 1.265224 -2.558876 -0.013694 3 1 0 -0.240574 -1.795567 0.626684 4 6 0 1.213975 -0.435202 -0.125770 5 1 0 2.201227 -0.310423 -0.578950 6 6 0 0.499496 0.823866 0.133730 7 6 0 -0.780753 1.029446 -0.176834 8 1 0 -1.293549 1.961716 0.008624 9 1 0 -1.406582 0.282141 -0.644978 10 1 0 1.109531 1.602871 0.599881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080033 0.000000 3 H 1.081117 1.805589 0.000000 4 C 1.333322 2.127247 2.128964 0.000000 5 H 2.122194 2.500231 3.101869 1.093439 0.000000 6 C 2.475282 3.471458 2.766250 1.470739 2.165736 7 C 3.086349 4.133848 2.986324 2.475225 3.293805 8 H 4.133798 5.194572 3.950688 3.471448 4.209670 9 H 2.986321 3.950753 2.700661 2.766130 3.656744 10 H 3.293869 4.209614 3.656895 2.165922 2.498427 6 7 8 9 10 6 C 0.000000 7 C 1.333323 0.000000 8 H 2.127290 1.080038 0.000000 9 H 2.129081 1.081336 1.805809 0.000000 10 H 1.093749 2.122563 2.500630 3.102391 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 1.539446 -0.474708 0.107220 2 1 0 2.594337 -0.460390 -0.124021 3 1 0 1.217861 -1.390553 0.583272 4 6 0 0.717476 0.540204 -0.161229 5 1 0 1.074780 1.457763 -0.636652 6 6 0 -0.717520 0.540292 0.161045 7 6 0 -1.539451 -0.474730 -0.107112 8 1 0 -2.594292 -0.460581 0.124390 9 1 0 -1.217750 -1.390615 -0.583504 10 1 0 -1.074642 1.458031 0.636973 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5598457 5.5812204 4.6308920 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 70.6180155542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000459 -0.000009 Ang= 0.05 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) = 0.464593703415E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195004 -0.000089846 -0.000136125 2 1 0.000005906 -0.000016292 0.000032267 3 1 -0.000029336 -0.000113127 0.000017185 4 6 0.000067709 -0.000231279 0.000135523 5 1 0.000051539 -0.000025860 0.000020169 6 6 -0.000139053 0.000236041 -0.000044650 7 6 0.000001086 0.000172200 0.000083359 8 1 -0.000007658 0.000002264 -0.000035435 9 1 -0.000053494 0.000109515 0.000034804 10 1 -0.000091703 -0.000043616 -0.000107097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236041 RMS 0.000102129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581488 RMS 0.000203553 Search for a local minimum. Step number 10 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. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 DE= -1.31D-05 DEPred=-3.07D-06 R= 4.28D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 1.4270D+00 2.1680D-01 Trust test= 4.28D+00 RLast= 7.23D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00086 0.01835 0.02320 0.02841 0.03065 Eigenvalues --- 0.05377 0.05709 0.08642 0.08970 0.10244 Eigenvalues --- 0.11041 0.11772 0.12552 0.15340 0.19800 Eigenvalues --- 0.26100 0.27626 0.28383 0.28622 0.29303 Eigenvalues --- 0.35970 0.47088 0.72045 0.78561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.72881811D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.03557 -2.82030 1.38839 -0.20954 -0.39412 Iteration 1 RMS(Cart)= 0.02908238 RMS(Int)= 0.00036432 Iteration 2 RMS(Cart)= 0.00052959 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04097 0.00001 0.00013 0.00002 0.00015 2.04112 R2 2.04302 0.00005 -0.00007 0.00011 0.00004 2.04306 R3 2.51961 0.00012 0.00039 -0.00010 0.00029 2.51990 R4 2.06630 0.00004 0.00042 0.00011 0.00053 2.06683 R5 2.77929 0.00054 -0.00070 0.00056 -0.00013 2.77916 R6 2.51962 0.00008 0.00025 0.00008 0.00034 2.51995 R7 2.06689 -0.00013 0.00050 -0.00065 -0.00015 2.06674 R8 2.04098 0.00000 0.00007 0.00007 0.00014 2.04111 R9 2.04343 -0.00006 0.00032 -0.00072 -0.00040 2.04303 A1 1.97800 -0.00008 -0.00129 0.00038 -0.00090 1.97709 A2 2.15188 -0.00005 -0.00021 -0.00030 -0.00050 2.15138 A3 2.15329 0.00013 0.00149 -0.00009 0.00140 2.15469 A4 2.12333 -0.00031 -0.00269 -0.00048 -0.00317 2.12016 A5 2.16208 0.00055 0.00394 0.00023 0.00417 2.16625 A6 1.99770 -0.00024 -0.00126 0.00025 -0.00101 1.99669 A7 2.16199 0.00058 0.00402 0.00018 0.00419 2.16618 A8 1.99761 -0.00024 -0.00108 0.00022 -0.00086 1.99675 A9 2.12351 -0.00034 -0.00294 -0.00039 -0.00334 2.12017 A10 2.15195 -0.00005 -0.00016 -0.00043 -0.00058 2.15137 A11 2.15316 0.00014 0.00163 -0.00012 0.00151 2.15467 A12 1.97805 -0.00009 -0.00147 0.00055 -0.00093 1.97712 D1 -0.00190 0.00002 -0.00184 0.00142 -0.00042 -0.00233 D2 -3.12961 0.00004 -0.00053 0.00092 0.00039 -3.12922 D3 3.13269 -0.00001 -0.00321 0.00173 -0.00148 3.13121 D4 0.00498 0.00001 -0.00190 0.00123 -0.00067 0.00431 D5 -0.82125 0.00000 0.05007 0.00369 0.05376 -0.76749 D6 2.33256 0.00004 0.05267 0.00266 0.05533 2.38789 D7 2.33332 0.00002 0.05131 0.00323 0.05454 2.38786 D8 -0.79605 0.00006 0.05391 0.00220 0.05611 -0.73994 D9 -3.13002 0.00005 0.00009 0.00068 0.00077 -3.12925 D10 0.00432 0.00003 -0.00094 0.00093 -0.00001 0.00431 D11 -0.00150 0.00001 -0.00267 0.00179 -0.00088 -0.00238 D12 3.13284 -0.00001 -0.00370 0.00204 -0.00166 3.13118 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.073592 0.001800 NO RMS Displacement 0.029076 0.001200 NO Predicted change in Energy=-6.029821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722930 -1.640664 0.160683 2 1 0 1.265515 -2.558375 -0.012680 3 1 0 -0.257704 -1.798236 0.587751 4 6 0 1.218653 -0.434277 -0.116885 5 1 0 2.219667 -0.311762 -0.540184 6 6 0 0.502770 0.827371 0.125233 7 6 0 -0.783320 1.025336 -0.166322 8 1 0 -1.292818 1.961770 0.007297 9 1 0 -1.418065 0.268643 -0.606035 10 1 0 1.118005 1.619572 0.561141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080114 0.000000 3 H 1.081139 1.805139 0.000000 4 C 1.333474 2.127169 2.129913 0.000000 5 H 2.120711 2.497186 3.101486 1.093719 0.000000 6 C 2.478088 3.473338 2.772374 1.470668 2.165211 7 C 3.079494 4.130898 2.969421 2.478066 3.308404 8 H 4.130896 5.193956 3.942846 3.473320 4.219743 9 H 2.969372 3.942805 2.653969 2.772300 3.684332 10 H 3.308412 4.219748 3.684386 2.165213 2.481255 6 7 8 9 10 6 C 0.000000 7 C 1.333500 0.000000 8 H 2.127183 1.080111 0.000000 9 H 2.129915 1.081126 1.805144 0.000000 10 H 1.093670 2.120698 2.497180 3.101446 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 1.536415 -0.479023 0.101294 2 1 0 2.594423 -0.460000 -0.115277 3 1 0 1.208411 -1.407138 0.548371 4 6 0 0.719788 0.544668 -0.150362 5 1 0 1.088458 1.473278 -0.595320 6 6 0 -0.719802 0.544694 0.150375 7 6 0 -1.536407 -0.479044 -0.101300 8 1 0 -2.594414 -0.460048 0.115268 9 1 0 -1.208350 -1.407133 -0.548359 10 1 0 -1.088492 1.473267 0.595273 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4677085 5.6076744 4.6195829 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 70.6189211425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000648 -0.000002 Ang= -0.07 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) = 0.464526688518E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037397 -0.000052214 0.000009400 2 1 0.000003128 0.000004695 -0.000001838 3 1 -0.000004566 -0.000020765 -0.000007043 4 6 0.000031378 -0.000031741 0.000056727 5 1 -0.000005518 -0.000001465 -0.000023227 6 6 -0.000058023 0.000028542 -0.000074148 7 6 0.000006855 0.000059058 0.000001929 8 1 0.000005159 0.000000828 0.000000494 9 1 -0.000024496 0.000003808 0.000004981 10 1 0.000008686 0.000009253 0.000032725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074148 RMS 0.000029240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139518 RMS 0.000047934 Search for a local minimum. Step number 11 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. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 DE= -6.70D-06 DEPred=-6.03D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.4270D+00 3.3064D-01 Trust test= 1.11D+00 RLast= 1.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00092 0.01835 0.02286 0.02854 0.03171 Eigenvalues --- 0.05419 0.05769 0.08646 0.08977 0.10257 Eigenvalues --- 0.11053 0.11709 0.12531 0.15372 0.16030 Eigenvalues --- 0.26894 0.27537 0.28397 0.28624 0.28773 Eigenvalues --- 0.35763 0.44342 0.71867 0.78675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.76272273D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02648 -0.04158 -0.24280 0.30022 -0.04231 Iteration 1 RMS(Cart)= 0.00775012 RMS(Int)= 0.00002270 Iteration 2 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04112 0.00000 0.00001 0.00000 0.00001 2.04113 R2 2.04306 0.00000 0.00002 -0.00003 -0.00001 2.04305 R3 2.51990 0.00005 -0.00018 0.00008 -0.00011 2.51979 R4 2.06683 0.00000 0.00012 -0.00001 0.00011 2.06693 R5 2.77916 0.00011 0.00024 0.00002 0.00026 2.77942 R6 2.51995 0.00002 -0.00016 -0.00001 -0.00016 2.51979 R7 2.06674 0.00002 0.00018 0.00001 0.00019 2.06693 R8 2.04111 0.00000 0.00002 0.00000 0.00002 2.04113 R9 2.04303 0.00001 0.00008 -0.00005 0.00003 2.04306 A1 1.97709 -0.00001 0.00002 -0.00005 -0.00004 1.97706 A2 2.15138 -0.00002 -0.00011 -0.00001 -0.00012 2.15126 A3 2.15469 0.00003 0.00010 0.00007 0.00016 2.15485 A4 2.12016 -0.00007 0.00002 -0.00001 0.00001 2.12017 A5 2.16625 0.00013 0.00062 -0.00004 0.00058 2.16683 A6 1.99669 -0.00007 -0.00064 0.00005 -0.00059 1.99610 A7 2.16618 0.00014 0.00062 0.00002 0.00064 2.16682 A8 1.99675 -0.00007 -0.00060 -0.00004 -0.00064 1.99611 A9 2.12017 -0.00007 -0.00001 0.00002 0.00001 2.12018 A10 2.15137 -0.00002 -0.00014 0.00003 -0.00011 2.15125 A11 2.15467 0.00003 0.00015 0.00004 0.00018 2.15485 A12 1.97712 -0.00001 0.00000 -0.00007 -0.00007 1.97706 D1 -0.00233 0.00000 0.00070 -0.00008 0.00062 -0.00170 D2 -3.12922 0.00000 0.00034 -0.00002 0.00032 -3.12890 D3 3.13121 0.00001 0.00092 0.00000 0.00092 3.13212 D4 0.00431 0.00001 0.00056 0.00006 0.00062 0.00493 D5 -0.76749 -0.00001 -0.01392 -0.00002 -0.01394 -0.78143 D6 2.38789 -0.00001 -0.01409 -0.00013 -0.01421 2.37368 D7 2.38786 -0.00001 -0.01426 0.00004 -0.01422 2.37364 D8 -0.73994 -0.00002 -0.01443 -0.00007 -0.01450 -0.75444 D9 -3.12925 0.00000 0.00044 -0.00006 0.00037 -3.12887 D10 0.00431 0.00001 0.00069 -0.00004 0.00065 0.00496 D11 -0.00238 0.00000 0.00061 0.00006 0.00067 -0.00171 D12 3.13118 0.00001 0.00086 0.00008 0.00095 3.13212 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.018327 0.001800 NO RMS Displacement 0.007755 0.001200 NO Predicted change in Energy=-3.318199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725083 -1.642025 0.163687 2 1 0 1.268212 -2.558900 -0.012405 3 1 0 -0.252371 -1.801038 0.597449 4 6 0 1.216688 -0.435129 -0.118676 5 1 0 2.214359 -0.311333 -0.549571 6 6 0 0.500980 0.826092 0.126985 7 6 0 -0.783340 1.027894 -0.169307 8 1 0 -1.291864 1.964360 0.007030 9 1 0 -1.417650 0.274720 -0.615680 10 1 0 1.115536 1.614736 0.570487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080119 0.000000 3 H 1.081134 1.805117 0.000000 4 C 1.333417 2.127052 2.129948 0.000000 5 H 2.120713 2.497058 3.101554 1.093775 0.000000 6 C 2.478542 3.473650 2.773209 1.470804 2.164978 7 C 3.084589 4.135042 2.978708 2.478530 3.305197 8 H 4.135048 5.197523 3.950616 3.473641 4.216892 9 H 2.978696 3.950594 2.671766 2.773199 3.679581 10 H 3.305213 4.216908 3.679594 2.164978 2.484288 6 7 8 9 10 6 C 0.000000 7 C 1.333414 0.000000 8 H 2.127048 1.080120 0.000000 9 H 2.129954 1.081142 1.805124 0.000000 10 H 1.093770 2.120709 2.497056 3.101558 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 1.538885 -0.477495 0.102549 2 1 0 2.596088 -0.457611 -0.117870 3 1 0 1.214453 -1.403505 0.556532 4 6 0 0.719327 0.542835 -0.152897 5 1 0 1.084450 1.469113 -0.605707 6 6 0 -0.719336 0.542834 0.152905 7 6 0 -1.538878 -0.477502 -0.102551 8 1 0 -2.596087 -0.457620 0.117841 9 1 0 -1.214428 -1.403525 -0.556513 10 1 0 -1.084470 1.469116 0.605686 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5261325 5.5912404 4.6169288 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 70.6087248378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000272 0.000001 Ang= -0.03 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) = 0.464522703592E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004878 0.000008156 -0.000004361 2 1 0.000000885 0.000000151 0.000001160 3 1 -0.000001774 0.000004584 0.000000198 4 6 -0.000000644 -0.000003288 -0.000003750 5 1 0.000000644 0.000001462 0.000002443 6 6 0.000000491 -0.000002499 0.000002064 7 6 -0.000003431 -0.000008764 0.000003116 8 1 0.000000355 0.000000104 -0.000001204 9 1 0.000005670 -0.000001073 0.000001218 10 1 0.000002683 0.000001167 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008764 RMS 0.000003288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020658 RMS 0.000007110 Search for a local minimum. Step number 12 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. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 DE= -3.98D-07 DEPred=-3.32D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.85D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00093 0.01835 0.02170 0.02838 0.03231 Eigenvalues --- 0.05421 0.05784 0.08653 0.09045 0.10260 Eigenvalues --- 0.11064 0.11745 0.12559 0.14429 0.15390 Eigenvalues --- 0.27373 0.27538 0.28380 0.28666 0.28718 Eigenvalues --- 0.36000 0.45771 0.71873 0.79315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.29381960D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85342 0.18038 -0.06121 0.03510 -0.00769 Iteration 1 RMS(Cart)= 0.00188873 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R2 2.04305 0.00000 0.00000 0.00000 0.00001 2.04305 R3 2.51979 -0.00001 0.00002 0.00000 0.00002 2.51982 R4 2.06693 0.00000 -0.00001 0.00000 -0.00001 2.06692 R5 2.77942 -0.00001 -0.00006 0.00002 -0.00004 2.77938 R6 2.51979 0.00000 0.00003 0.00000 0.00003 2.51982 R7 2.06693 0.00000 -0.00003 0.00003 0.00000 2.06692 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04306 0.00000 -0.00002 0.00001 -0.00001 2.04306 A1 1.97706 0.00000 0.00000 0.00002 0.00002 1.97708 A2 2.15126 0.00000 0.00001 -0.00001 0.00000 2.15126 A3 2.15485 -0.00001 -0.00001 -0.00001 -0.00002 2.15483 A4 2.12017 0.00001 -0.00006 0.00002 -0.00004 2.12013 A5 2.16683 -0.00002 -0.00003 -0.00001 -0.00003 2.16680 A6 1.99610 0.00001 0.00008 -0.00001 0.00007 1.99617 A7 2.16682 -0.00002 -0.00003 0.00001 -0.00002 2.16680 A8 1.99611 0.00001 0.00009 -0.00002 0.00007 1.99618 A9 2.12018 0.00001 -0.00006 0.00001 -0.00004 2.12013 A10 2.15125 0.00000 0.00001 0.00000 0.00001 2.15126 A11 2.15485 -0.00001 -0.00002 -0.00001 -0.00003 2.15483 A12 1.97706 0.00000 0.00001 0.00001 0.00002 1.97708 D1 -0.00170 0.00000 -0.00004 0.00001 -0.00003 -0.00174 D2 -3.12890 0.00000 -0.00006 0.00002 -0.00004 -3.12894 D3 3.13212 0.00000 -0.00009 0.00000 -0.00009 3.13203 D4 0.00493 0.00000 -0.00011 0.00002 -0.00009 0.00483 D5 -0.78143 0.00000 0.00348 0.00002 0.00350 -0.77793 D6 2.37368 0.00000 0.00345 0.00001 0.00347 2.37714 D7 2.37364 0.00000 0.00346 0.00004 0.00350 2.37714 D8 -0.75444 0.00000 0.00344 0.00003 0.00347 -0.75097 D9 -3.12887 0.00000 -0.00007 0.00001 -0.00006 -3.12894 D10 0.00496 0.00000 -0.00012 -0.00001 -0.00012 0.00484 D11 -0.00171 0.00000 -0.00004 0.00002 -0.00003 -0.00174 D12 3.13212 0.00000 -0.00009 0.00000 -0.00009 3.13203 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004668 0.001800 NO RMS Displacement 0.001889 0.001200 NO Predicted change in Energy=-2.558087D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724615 -1.641782 0.162966 2 1 0 1.267751 -2.558791 -0.012397 3 1 0 -0.253655 -1.800560 0.594979 4 6 0 1.217131 -0.434963 -0.118196 5 1 0 2.215626 -0.311423 -0.547237 6 6 0 0.501358 0.826385 0.126495 7 6 0 -0.783387 1.027363 -0.168589 8 1 0 -1.292015 1.963903 0.007041 9 1 0 -1.417930 0.273369 -0.613232 10 1 0 1.116138 1.615876 0.568168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080118 0.000000 3 H 1.081137 1.805130 0.000000 4 C 1.333430 2.127064 2.129950 0.000000 5 H 2.120697 2.497035 3.101537 1.093769 0.000000 6 C 2.478512 3.473624 2.773150 1.470783 2.165002 7 C 3.083558 4.134255 2.976710 2.478509 3.306025 8 H 4.134255 5.196878 3.949056 3.473623 4.217567 9 H 2.976706 3.949052 2.667675 2.773146 3.680905 10 H 3.306027 4.217569 3.680909 2.165003 2.483442 6 7 8 9 10 6 C 0.000000 7 C 1.333430 0.000000 8 H 2.127064 1.080118 0.000000 9 H 2.129950 1.081138 1.805131 0.000000 10 H 1.093767 2.120696 2.497036 3.101537 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 1.538387 -0.477851 0.102221 2 1 0 2.595794 -0.458024 -0.117216 3 1 0 1.213164 -1.404468 0.554404 4 6 0 0.719459 0.543246 -0.152244 5 1 0 1.085399 1.470129 -0.603139 6 6 0 -0.719461 0.543246 0.152245 7 6 0 -1.538386 -0.477852 -0.102221 8 1 0 -2.595793 -0.458028 0.117213 9 1 0 -1.213159 -1.404470 -0.554402 10 1 0 -1.085403 1.470128 0.603137 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5139563 5.5946464 4.6171971 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 70.6105463931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000060 0.000001 Ang= -0.01 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) = 0.464522441753E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000180 0.000000488 -0.000000137 2 1 0.000000011 0.000000009 0.000000134 3 1 0.000000042 -0.000000028 0.000000020 4 6 0.000000179 -0.000000722 -0.000000455 5 1 0.000000070 -0.000000148 0.000000066 6 6 -0.000000681 -0.000000277 0.000000187 7 6 -0.000000520 -0.000000413 -0.000000105 8 1 0.000000013 0.000000052 -0.000000141 9 1 0.000000358 0.000000532 0.000000206 10 1 0.000000349 0.000000506 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000722 RMS 0.000000318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000666 RMS 0.000000241 Search for a local minimum. Step number 13 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. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 13 DE= -2.62D-08 DEPred=-2.56D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.97D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00092 0.01835 0.02142 0.02831 0.03116 Eigenvalues --- 0.05390 0.05730 0.08640 0.09021 0.10312 Eigenvalues --- 0.11080 0.11743 0.12554 0.14387 0.15397 Eigenvalues --- 0.27520 0.28180 0.28416 0.28658 0.29005 Eigenvalues --- 0.35898 0.45907 0.71754 0.79138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.51603657D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.02087 -0.01527 -0.00718 0.00314 -0.00155 Iteration 1 RMS(Cart)= 0.00002238 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 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R2 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R6 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A2 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A3 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A4 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A7 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A8 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D2 -3.12894 0.00000 0.00000 0.00000 0.00001 -3.12893 D3 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D4 0.00483 0.00000 0.00000 0.00000 0.00000 0.00484 D5 -0.77793 0.00000 -0.00004 0.00000 -0.00004 -0.77797 D6 2.37714 0.00000 -0.00004 0.00000 -0.00004 2.37710 D7 2.37714 0.00000 -0.00004 0.00000 -0.00004 2.37710 D8 -0.75097 0.00000 -0.00004 0.00000 -0.00004 -0.75101 D9 -3.12894 0.00000 0.00000 0.00000 0.00000 -3.12893 D10 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D11 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D12 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-7.708536D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,10) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2782 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.258 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4625 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4747 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1484 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3723 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1483 -DE/DX = 0.0 ! ! A8 A(4,6,10) 114.3724 -DE/DX = 0.0 ! ! A9 A(7,6,10) 121.4747 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.2581 -DE/DX = 0.0 ! ! A11 A(6,7,9) 123.4624 -DE/DX = 0.0 ! ! A12 A(8,7,9) 113.2781 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0996 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2749 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4523 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.277 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -44.572 -DE/DX = 0.0 ! ! D6 D(1,4,6,10) 136.2003 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 136.2002 -DE/DX = 0.0 ! ! D8 D(5,4,6,10) -43.0275 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) -179.2748 -DE/DX = 0.0 ! ! D10 D(4,6,7,9) 0.2772 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) -0.0997 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) 179.4523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724615 -1.641782 0.162966 2 1 0 1.267751 -2.558791 -0.012397 3 1 0 -0.253655 -1.800560 0.594979 4 6 0 1.217131 -0.434963 -0.118196 5 1 0 2.215626 -0.311423 -0.547237 6 6 0 0.501358 0.826385 0.126495 7 6 0 -0.783387 1.027363 -0.168589 8 1 0 -1.292015 1.963903 0.007041 9 1 0 -1.417930 0.273369 -0.613232 10 1 0 1.116138 1.615876 0.568168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080118 0.000000 3 H 1.081137 1.805130 0.000000 4 C 1.333430 2.127064 2.129950 0.000000 5 H 2.120697 2.497035 3.101537 1.093769 0.000000 6 C 2.478512 3.473624 2.773150 1.470783 2.165002 7 C 3.083558 4.134255 2.976710 2.478509 3.306025 8 H 4.134255 5.196878 3.949056 3.473623 4.217567 9 H 2.976706 3.949052 2.667675 2.773146 3.680905 10 H 3.306027 4.217569 3.680909 2.165003 2.483442 6 7 8 9 10 6 C 0.000000 7 C 1.333430 0.000000 8 H 2.127064 1.080118 0.000000 9 H 2.129950 1.081138 1.805131 0.000000 10 H 1.093767 2.120696 2.497036 3.101537 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 1.538387 -0.477851 0.102221 2 1 0 2.595794 -0.458024 -0.117216 3 1 0 1.213164 -1.404468 0.554404 4 6 0 0.719459 0.543246 -0.152244 5 1 0 1.085399 1.470129 -0.603139 6 6 0 -0.719461 0.543246 0.152245 7 6 0 -1.538386 -0.477852 -0.102221 8 1 0 -2.595793 -0.458028 0.117213 9 1 0 -1.213159 -1.404470 -0.554402 10 1 0 -1.085403 1.470128 0.603137 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5139563 5.5946464 4.6171971 ********************************************************************** 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 -0.47185 -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 -- 0.24262 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 -0.02857 0.10602 -0.12951 -0.34816 3 1PY 0.10338 0.09706 -0.13105 0.29624 -0.14091 4 1PZ -0.02203 -0.02764 0.01883 -0.11763 0.09463 5 2 H 1S 0.12216 0.21094 0.22886 -0.17465 -0.25330 6 3 H 1S 0.14536 0.17416 0.22755 -0.26517 0.14755 7 4 C 1S 0.50839 0.32406 -0.28404 0.30965 0.00227 8 1PX -0.05420 0.22630 0.23244 0.14597 -0.29117 9 1PY -0.08924 -0.10313 -0.23132 0.13395 -0.30507 10 1PZ 0.03970 0.01370 0.01213 -0.12953 0.11789 11 5 H 1S 0.18136 0.13800 -0.19873 0.27755 -0.26568 12 6 C 1S 0.50840 -0.32405 -0.28404 -0.30965 0.00227 13 1PX 0.05420 0.22630 -0.23244 0.14597 0.29117 14 1PY -0.08924 0.10313 -0.23132 -0.13395 -0.30507 15 1PZ -0.03970 0.01370 -0.01213 -0.12953 -0.11789 16 7 C 1S 0.36781 -0.47758 0.37312 0.22776 -0.04132 17 1PX 0.11686 -0.02856 -0.10602 -0.12951 0.34816 18 1PY 0.10338 -0.09706 -0.13105 -0.29624 -0.14091 19 1PZ 0.02203 -0.02764 -0.01883 -0.11763 -0.09463 20 8 H 1S 0.12216 -0.21094 0.22886 0.17465 -0.25330 21 9 H 1S 0.14536 -0.17416 0.22755 0.26517 0.14755 22 10 H 1S 0.18136 -0.13800 -0.19873 -0.27755 -0.26568 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S -0.01895 -0.01253 -0.01538 -0.00805 -0.04585 2 1PX -0.15640 0.44844 -0.19217 0.31087 0.14287 3 1PY 0.40271 -0.07143 -0.38443 0.11574 0.06706 4 1PZ -0.16565 -0.15122 0.08607 -0.12733 0.42740 5 2 H 1S -0.09522 0.32548 -0.17136 0.27260 0.01835 6 3 H 1S -0.27100 -0.09250 0.31053 -0.21706 0.04653 7 4 C 1S 0.00865 -0.05359 0.08176 0.05076 0.02544 8 1PX 0.31053 -0.04402 -0.06033 -0.40072 0.08553 9 1PY -0.30629 0.24135 0.20673 -0.14846 0.32679 10 1PZ 0.00017 -0.24778 -0.25007 0.11116 0.38975 11 5 H 1S -0.11287 0.17837 0.25738 -0.23391 0.14544 12 6 C 1S 0.00866 0.05359 -0.08176 0.05076 -0.02544 13 1PX -0.31053 -0.04402 -0.06033 0.40072 0.08552 14 1PY -0.30629 -0.24135 -0.20673 -0.14846 -0.32679 15 1PZ -0.00017 -0.24778 -0.25007 -0.11115 0.38976 16 7 C 1S -0.01895 0.01253 0.01538 -0.00805 0.04585 17 1PX 0.15640 0.44844 -0.19217 -0.31087 0.14287 18 1PY 0.40271 0.07142 0.38443 0.11574 -0.06706 19 1PZ 0.16565 -0.15122 0.08607 0.12734 0.42740 20 8 H 1S -0.09522 -0.32548 0.17137 0.27260 -0.01836 21 9 H 1S -0.27100 0.09250 -0.31053 -0.21706 -0.04653 22 10 H 1S -0.11287 -0.17837 -0.25738 -0.23391 -0.14544 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 0.02270 0.02398 0.03303 0.00370 -0.08191 2 1PX 0.07056 0.07670 -0.10635 0.13602 0.01764 3 1PY 0.23477 0.23121 -0.13209 0.00093 -0.29746 4 1PZ 0.49374 0.48056 -0.40995 -0.03068 0.09041 5 2 H 1S -0.01038 -0.00734 -0.01033 -0.21662 0.08777 6 3 H 1S -0.00857 0.00158 0.00259 0.09532 -0.25141 7 4 C 1S -0.00548 -0.00902 -0.00688 -0.27190 -0.03601 8 1PX 0.07224 -0.08607 0.09145 0.57613 0.04524 9 1PY 0.11065 -0.16871 0.21617 0.02104 -0.35061 10 1PZ 0.41746 -0.41345 0.49319 -0.12135 0.20125 11 5 H 1S -0.06055 -0.04696 -0.06010 -0.05918 0.39830 12 6 C 1S -0.00548 0.00902 -0.00688 0.27190 -0.03600 13 1PX -0.07224 -0.08607 -0.09145 0.57613 -0.04523 14 1PY 0.11065 0.16871 0.21617 -0.02104 -0.35061 15 1PZ -0.41746 -0.41345 -0.49319 -0.12135 -0.20125 16 7 C 1S 0.02270 -0.02398 0.03303 -0.00370 -0.08191 17 1PX -0.07056 0.07670 0.10635 0.13602 -0.01764 18 1PY 0.23477 -0.23121 -0.13209 -0.00093 -0.29746 19 1PZ -0.49374 0.48056 0.40995 -0.03068 -0.09041 20 8 H 1S -0.01038 0.00734 -0.01033 0.21662 0.08777 21 9 H 1S -0.00857 -0.00158 0.00259 -0.09532 -0.25141 22 10 H 1S -0.06055 0.04696 -0.06010 0.05917 0.39829 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 -0.19043 0.09229 -0.17749 0.40740 2 1PX -0.07982 0.22670 -0.44251 -0.37063 0.11921 3 1PY -0.18250 -0.36093 0.12672 -0.07864 0.09178 4 1PZ 0.10778 0.11594 0.04471 0.10390 -0.05643 5 2 H 1S 0.04512 -0.02367 0.34985 0.45972 -0.39275 6 3 H 1S -0.30248 -0.13355 -0.13414 -0.08338 -0.15144 7 4 C 1S -0.24519 0.39085 -0.26636 -0.04281 -0.23183 8 1PX 0.04803 0.15177 -0.17598 0.22243 -0.20497 9 1PY -0.29873 -0.22523 0.14657 0.12027 0.03926 10 1PZ 0.07867 0.03272 -0.04455 -0.08821 0.00858 11 5 H 1S 0.43703 -0.15051 0.10874 -0.14942 0.18337 12 6 C 1S 0.24518 -0.39084 -0.26638 0.04283 -0.23183 13 1PX 0.04803 0.15176 0.17598 0.22241 0.20498 14 1PY 0.29874 0.22522 0.14657 -0.12027 0.03926 15 1PZ 0.07867 0.03272 0.04455 -0.08821 -0.00858 16 7 C 1S -0.07950 0.19042 0.09230 0.17746 0.40742 17 1PX -0.07982 0.22668 0.44252 -0.37062 -0.11923 18 1PY 0.18251 0.36092 0.12673 0.07863 0.09178 19 1PZ 0.10778 0.11594 -0.04471 0.10390 0.05644 20 8 H 1S -0.04512 0.02366 0.34985 -0.45970 -0.39278 21 9 H 1S 0.30249 0.13355 -0.13414 0.08338 -0.15144 22 10 H 1S -0.43703 0.15051 0.10875 0.14941 0.18338 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20136 -0.37800 2 1PX 0.07844 0.06679 3 1PY 0.30197 0.14906 4 1PZ -0.14615 -0.06871 5 2 H 1S 0.02438 0.16868 6 3 H 1S 0.42490 0.40845 7 4 C 1S -0.17923 -0.01338 8 1PX -0.11243 0.02091 9 1PY -0.15711 -0.28339 10 1PZ 0.10936 0.08054 11 5 H 1S 0.27964 0.20743 12 6 C 1S -0.17924 0.01338 13 1PX 0.11243 0.02091 14 1PY -0.15712 0.28339 15 1PZ -0.10936 0.08053 16 7 C 1S -0.20137 0.37799 17 1PX -0.07845 0.06679 18 1PY 0.30197 -0.14906 19 1PZ 0.14615 -0.06871 20 8 H 1S 0.02438 -0.16868 21 9 H 1S 0.42491 -0.40844 22 10 H 1S 0.27966 -0.20742 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09644 3 1PY -0.05134 0.04587 1.06593 4 1PZ 0.00989 -0.02896 -0.02952 1.04955 5 2 H 1S 0.55679 0.79037 0.04339 -0.17565 0.85116 6 3 H 1S 0.55356 -0.27014 -0.68630 0.34065 -0.00047 7 4 C 1S 0.32541 -0.32348 0.38964 -0.09260 -0.01424 8 1PX 0.30038 -0.11398 0.39576 0.05572 0.00119 9 1PY -0.39593 0.40494 -0.19120 0.40215 0.00991 10 1PZ 0.09593 0.05719 0.39955 0.79966 -0.00282 11 5 H 1S -0.00798 0.00465 -0.02167 0.01317 -0.02232 12 6 C 1S -0.00453 0.01840 0.00050 -0.01514 0.05261 13 1PX -0.01082 0.02878 -0.00663 0.00265 0.07809 14 1PY 0.00786 0.00177 -0.01070 -0.03009 -0.00600 15 1PZ 0.00458 -0.02115 0.01217 -0.01011 -0.01769 16 7 C 1S -0.01061 0.01277 0.01819 0.03163 0.00386 17 1PX -0.01277 0.00768 -0.00471 -0.00011 0.00206 18 1PY 0.01819 0.00471 0.04768 0.09508 -0.00700 19 1PZ -0.03163 -0.00011 -0.09508 -0.13936 0.01000 20 8 H 1S 0.00386 -0.00206 -0.00700 -0.01000 0.00861 21 9 H 1S 0.00229 -0.00958 -0.00111 -0.00728 -0.00279 22 10 H 1S 0.03270 -0.04104 0.00361 -0.07033 -0.01135 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00428 1.10586 8 1PX -0.01144 0.01169 0.97876 9 1PY 0.01451 0.05837 0.02667 1.03798 10 1PZ -0.00338 -0.02512 -0.00894 -0.03115 0.99012 11 5 H 1S 0.08890 0.56274 0.27289 0.68034 -0.32754 12 6 C 1S -0.01915 0.26147 -0.46085 -0.02298 0.10658 13 1PX -0.02848 0.46085 -0.63710 -0.02241 0.18302 14 1PY 0.00013 -0.02298 0.02241 0.09256 -0.01956 15 1PZ 0.00392 -0.10657 0.18302 0.01956 0.18112 16 7 C 1S 0.00229 -0.00453 0.01082 0.00786 -0.00458 17 1PX 0.00958 -0.01840 0.02878 -0.00177 -0.02115 18 1PY -0.00111 0.00050 0.00663 -0.01070 -0.01217 19 1PZ 0.00728 0.01514 0.00265 0.03009 -0.01011 20 8 H 1S -0.00279 0.05261 -0.07809 -0.00600 0.01770 21 9 H 1S 0.01503 -0.01915 0.02848 0.00013 -0.00392 22 10 H 1S 0.00638 -0.02064 0.02969 0.01341 0.01622 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.02969 -0.01170 0.97876 14 1PY 0.01341 0.05837 -0.02667 1.03798 15 1PZ -0.01622 0.02512 -0.00894 0.03114 0.99012 16 7 C 1S 0.03270 0.32541 -0.30038 -0.39593 -0.09593 17 1PX 0.04104 0.32348 -0.11398 -0.40494 0.05719 18 1PY 0.00361 0.38964 -0.39576 -0.19120 -0.39954 19 1PZ 0.07033 0.09260 0.05572 -0.40215 0.79966 20 8 H 1S -0.01135 -0.01424 -0.00119 0.00991 0.00282 21 9 H 1S 0.00638 0.00428 0.01144 0.01451 0.00338 22 10 H 1S -0.00240 0.56275 -0.27289 0.68034 0.32753 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03933 1.09645 18 1PY -0.05134 -0.04587 1.06593 19 1PZ -0.00989 -0.02896 0.02952 1.04955 20 8 H 1S 0.55679 -0.79037 0.04339 0.17565 0.85116 21 9 H 1S 0.55356 0.27014 -0.68630 -0.34064 -0.00047 22 10 H 1S -0.00798 -0.00465 -0.02167 -0.01317 -0.02232 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.08890 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 7 C 1S 1.11920 17 1PX 0.00000 1.09645 18 1PY 0.00000 0.00000 1.06593 19 1PZ 0.00000 0.00000 0.00000 1.04955 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04955 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03798 10 1PZ 0.99012 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99012 16 7 C 1S 1.11920 17 1PX 1.09645 18 1PY 1.06593 19 1PZ 1.04955 20 8 H 1S 0.85116 21 9 H 1S 0.84622 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851162 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846221 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 0.858773 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331125 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.858773 Mulliken charges: 1 1 C -0.331126 2 H 0.148838 3 H 0.153779 4 C -0.112718 5 H 0.141227 6 C -0.112718 7 C -0.331125 8 H 0.148838 9 H 0.153779 10 H 0.141227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028509 4 C 0.028509 6 C 0.028509 7 C -0.028509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061054639308D+01 E-N=-1.143415467419D+02 KE=-1.311230365964D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013616 2 O -0.942008 -0.919936 3 O -0.802820 -0.789241 4 O -0.683119 -0.673575 5 O -0.614227 -0.577713 6 O -0.544817 -0.475385 7 O -0.536710 -0.498299 8 O -0.471845 -0.460857 9 O -0.434987 -0.423350 10 O -0.413332 -0.383751 11 O -0.358999 -0.340428 12 V 0.019436 -0.241452 13 V 0.063597 -0.213469 14 V 0.159981 -0.164500 15 V 0.195744 -0.190145 16 V 0.210840 -0.215674 17 V 0.214465 -0.145238 18 V 0.217529 -0.160814 19 V 0.232870 -0.178395 20 V 0.233338 -0.205554 21 V 0.235897 -0.192299 22 V 0.242625 -0.195009 Total kinetic energy from orbitals=-1.311230365964D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C4H6|VL915|19-Feb-2018|0| |# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint||Title Card Required||0,1|C,0.7246145706,-1.6417816868,0.1 629659311|H,1.2677508887,-2.5587910278,-0.0123968668|H,-0.253654849,-1 .8005600411,0.5949794159|C,1.2171310758,-0.434963023,-0.1181960815|H,2 .2156259034,-0.3114228225,-0.5472365377|C,0.501357923,0.8263851063,0.1 264949562|C,-0.7833865476,1.0273633807,-0.1685885072|H,-1.2920148907,1 .9639029233,0.0070414769|H,-1.4179295965,0.2733689987,-0.6132320301|H, 1.1161381824,1.6158764621,0.5681682432||Version=EM64W-G09RevD.01|State =1-A|HF=0.0464522|RMSD=5.288e-009|RMSF=3.180e-007|Dipole=0.0488627,0.0 276539,0.0003816|PG=C01 [X(C4H6)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:01:30 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7246145706,-1.6417816868,0.1629659311 H,0,1.2677508887,-2.5587910278,-0.0123968668 H,0,-0.253654849,-1.8005600411,0.5949794159 C,0,1.2171310758,-0.434963023,-0.1181960815 H,0,2.2156259034,-0.3114228225,-0.5472365377 C,0,0.501357923,0.8263851063,0.1264949562 C,0,-0.7833865476,1.0273633807,-0.1685885072 H,0,-1.2920148907,1.9639029233,0.0070414769 H,0,-1.4179295965,0.2733689987,-0.6132320301 H,0,1.1161381824,1.6158764621,0.5681682432 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,10) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2782 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.258 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4625 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4747 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1484 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3723 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 124.1483 calculate D2E/DX2 analytically ! ! A8 A(4,6,10) 114.3724 calculate D2E/DX2 analytically ! ! A9 A(7,6,10) 121.4747 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.2581 calculate D2E/DX2 analytically ! ! A11 A(6,7,9) 123.4624 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 113.2781 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0996 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.2749 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 179.4523 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.277 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -44.572 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,10) 136.2003 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 136.2002 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,10) -43.0275 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) -179.2748 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,9) 0.2772 calculate D2E/DX2 analytically ! ! D11 D(10,6,7,8) -0.0997 calculate D2E/DX2 analytically ! ! D12 D(10,6,7,9) 179.4523 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724615 -1.641782 0.162966 2 1 0 1.267751 -2.558791 -0.012397 3 1 0 -0.253655 -1.800560 0.594979 4 6 0 1.217131 -0.434963 -0.118196 5 1 0 2.215626 -0.311423 -0.547237 6 6 0 0.501358 0.826385 0.126495 7 6 0 -0.783387 1.027363 -0.168589 8 1 0 -1.292015 1.963903 0.007041 9 1 0 -1.417930 0.273369 -0.613232 10 1 0 1.116138 1.615876 0.568168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080118 0.000000 3 H 1.081137 1.805130 0.000000 4 C 1.333430 2.127064 2.129950 0.000000 5 H 2.120697 2.497035 3.101537 1.093769 0.000000 6 C 2.478512 3.473624 2.773150 1.470783 2.165002 7 C 3.083558 4.134255 2.976710 2.478509 3.306025 8 H 4.134255 5.196878 3.949056 3.473623 4.217567 9 H 2.976706 3.949052 2.667675 2.773146 3.680905 10 H 3.306027 4.217569 3.680909 2.165003 2.483442 6 7 8 9 10 6 C 0.000000 7 C 1.333430 0.000000 8 H 2.127064 1.080118 0.000000 9 H 2.129950 1.081138 1.805131 0.000000 10 H 1.093767 2.120696 2.497036 3.101537 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 1.538387 -0.477851 0.102221 2 1 0 2.595794 -0.458024 -0.117216 3 1 0 1.213164 -1.404468 0.554404 4 6 0 0.719459 0.543246 -0.152244 5 1 0 1.085399 1.470129 -0.603139 6 6 0 -0.719461 0.543246 0.152245 7 6 0 -1.538386 -0.477852 -0.102221 8 1 0 -2.595793 -0.458028 0.117213 9 1 0 -1.213159 -1.404470 -0.554402 10 1 0 -1.085403 1.470128 0.603137 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5139563 5.5946464 4.6171971 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907130710851 -0.903008022241 0.193170170334 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.905340077236 -0.865539095241 -0.221507003895 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 H3 Shell 3 S 6 bf 6 - 6 2.292548445788 -2.654059666657 1.047671143232 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.359580527375 1.026586148531 -0.287700067228 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 11 - 11 2.051107472399 2.778140604718 -1.139767454033 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 C6 Shell 6 SP 6 bf 12 - 15 -1.359583820863 1.026587079655 0.287701599779 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 C7 Shell 7 SP 6 bf 16 - 19 -2.907128305823 -0.903010255262 -0.193170564163 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 H8 Shell 8 S 6 bf 20 - 20 -4.905338720132 -0.865547299728 0.221500786518 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 -2.292537430201 -2.654064037500 -1.047667226660 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 -2.051114514328 2.778139790314 1.139762922507 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 70.6105463931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 1\Butadiene\butadiene PM 6.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) = 0.464522441752E-01 A.U. after 2 cycles NFock= 1 Conv=0.81D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -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 -- 0.24262 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 -0.02857 0.10602 -0.12951 -0.34816 3 1PY 0.10338 0.09706 -0.13105 0.29624 -0.14091 4 1PZ -0.02203 -0.02764 0.01883 -0.11763 0.09463 5 2 H 1S 0.12216 0.21094 0.22886 -0.17465 -0.25330 6 3 H 1S 0.14536 0.17416 0.22755 -0.26517 0.14755 7 4 C 1S 0.50839 0.32406 -0.28404 0.30965 0.00227 8 1PX -0.05420 0.22630 0.23244 0.14597 -0.29117 9 1PY -0.08924 -0.10313 -0.23132 0.13395 -0.30507 10 1PZ 0.03970 0.01370 0.01213 -0.12953 0.11789 11 5 H 1S 0.18136 0.13800 -0.19873 0.27755 -0.26568 12 6 C 1S 0.50840 -0.32405 -0.28404 -0.30965 0.00227 13 1PX 0.05420 0.22630 -0.23244 0.14597 0.29117 14 1PY -0.08924 0.10313 -0.23132 -0.13395 -0.30507 15 1PZ -0.03970 0.01370 -0.01213 -0.12953 -0.11789 16 7 C 1S 0.36781 -0.47758 0.37312 0.22776 -0.04132 17 1PX 0.11686 -0.02856 -0.10602 -0.12951 0.34816 18 1PY 0.10338 -0.09706 -0.13105 -0.29624 -0.14091 19 1PZ 0.02203 -0.02764 -0.01883 -0.11763 -0.09463 20 8 H 1S 0.12216 -0.21094 0.22886 0.17465 -0.25330 21 9 H 1S 0.14536 -0.17416 0.22755 0.26517 0.14755 22 10 H 1S 0.18136 -0.13800 -0.19873 -0.27755 -0.26568 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S -0.01895 -0.01253 -0.01538 -0.00805 -0.04585 2 1PX -0.15640 0.44844 -0.19217 0.31087 0.14287 3 1PY 0.40271 -0.07143 -0.38443 0.11574 0.06706 4 1PZ -0.16565 -0.15122 0.08607 -0.12733 0.42740 5 2 H 1S -0.09522 0.32548 -0.17136 0.27260 0.01835 6 3 H 1S -0.27100 -0.09250 0.31053 -0.21706 0.04653 7 4 C 1S 0.00865 -0.05359 0.08176 0.05076 0.02544 8 1PX 0.31053 -0.04402 -0.06033 -0.40072 0.08553 9 1PY -0.30629 0.24135 0.20673 -0.14846 0.32679 10 1PZ 0.00017 -0.24778 -0.25007 0.11116 0.38975 11 5 H 1S -0.11287 0.17837 0.25738 -0.23391 0.14544 12 6 C 1S 0.00866 0.05359 -0.08176 0.05076 -0.02544 13 1PX -0.31053 -0.04402 -0.06033 0.40072 0.08552 14 1PY -0.30629 -0.24135 -0.20673 -0.14846 -0.32679 15 1PZ -0.00017 -0.24778 -0.25007 -0.11115 0.38976 16 7 C 1S -0.01895 0.01253 0.01538 -0.00805 0.04585 17 1PX 0.15640 0.44844 -0.19217 -0.31087 0.14287 18 1PY 0.40271 0.07143 0.38443 0.11574 -0.06706 19 1PZ 0.16565 -0.15122 0.08607 0.12734 0.42740 20 8 H 1S -0.09522 -0.32548 0.17137 0.27260 -0.01836 21 9 H 1S -0.27100 0.09250 -0.31053 -0.21706 -0.04653 22 10 H 1S -0.11287 -0.17837 -0.25738 -0.23391 -0.14544 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 0.02270 0.02398 0.03303 0.00370 -0.08191 2 1PX 0.07056 0.07670 -0.10635 0.13602 0.01764 3 1PY 0.23477 0.23121 -0.13209 0.00093 -0.29746 4 1PZ 0.49374 0.48056 -0.40995 -0.03068 0.09041 5 2 H 1S -0.01038 -0.00734 -0.01033 -0.21662 0.08777 6 3 H 1S -0.00857 0.00158 0.00259 0.09532 -0.25141 7 4 C 1S -0.00548 -0.00902 -0.00688 -0.27190 -0.03601 8 1PX 0.07224 -0.08607 0.09145 0.57613 0.04524 9 1PY 0.11065 -0.16871 0.21617 0.02104 -0.35061 10 1PZ 0.41746 -0.41345 0.49319 -0.12135 0.20125 11 5 H 1S -0.06055 -0.04696 -0.06010 -0.05918 0.39830 12 6 C 1S -0.00548 0.00902 -0.00688 0.27190 -0.03600 13 1PX -0.07224 -0.08607 -0.09145 0.57613 -0.04523 14 1PY 0.11065 0.16871 0.21617 -0.02104 -0.35061 15 1PZ -0.41746 -0.41345 -0.49319 -0.12135 -0.20125 16 7 C 1S 0.02270 -0.02398 0.03303 -0.00370 -0.08191 17 1PX -0.07056 0.07670 0.10635 0.13602 -0.01764 18 1PY 0.23477 -0.23121 -0.13209 -0.00093 -0.29746 19 1PZ -0.49374 0.48056 0.40995 -0.03068 -0.09041 20 8 H 1S -0.01038 0.00734 -0.01033 0.21662 0.08777 21 9 H 1S -0.00857 -0.00158 0.00259 -0.09532 -0.25141 22 10 H 1S -0.06055 0.04696 -0.06010 0.05917 0.39829 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 -0.19043 0.09229 -0.17749 0.40740 2 1PX -0.07982 0.22670 -0.44251 -0.37063 0.11921 3 1PY -0.18250 -0.36093 0.12672 -0.07864 0.09178 4 1PZ 0.10778 0.11594 0.04471 0.10390 -0.05643 5 2 H 1S 0.04512 -0.02367 0.34985 0.45972 -0.39274 6 3 H 1S -0.30248 -0.13355 -0.13414 -0.08338 -0.15144 7 4 C 1S -0.24519 0.39085 -0.26636 -0.04281 -0.23183 8 1PX 0.04803 0.15177 -0.17598 0.22243 -0.20497 9 1PY -0.29873 -0.22523 0.14657 0.12027 0.03926 10 1PZ 0.07867 0.03272 -0.04455 -0.08821 0.00858 11 5 H 1S 0.43703 -0.15051 0.10874 -0.14942 0.18337 12 6 C 1S 0.24518 -0.39084 -0.26638 0.04283 -0.23183 13 1PX 0.04803 0.15176 0.17598 0.22241 0.20498 14 1PY 0.29874 0.22522 0.14657 -0.12027 0.03926 15 1PZ 0.07867 0.03272 0.04455 -0.08821 -0.00858 16 7 C 1S -0.07950 0.19042 0.09230 0.17746 0.40742 17 1PX -0.07982 0.22668 0.44252 -0.37062 -0.11923 18 1PY 0.18251 0.36092 0.12673 0.07863 0.09178 19 1PZ 0.10778 0.11594 -0.04471 0.10390 0.05644 20 8 H 1S -0.04512 0.02366 0.34985 -0.45970 -0.39278 21 9 H 1S 0.30249 0.13355 -0.13414 0.08338 -0.15144 22 10 H 1S -0.43703 0.15051 0.10875 0.14941 0.18338 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20136 -0.37800 2 1PX 0.07844 0.06679 3 1PY 0.30197 0.14906 4 1PZ -0.14615 -0.06871 5 2 H 1S 0.02438 0.16868 6 3 H 1S 0.42490 0.40845 7 4 C 1S -0.17923 -0.01338 8 1PX -0.11243 0.02091 9 1PY -0.15711 -0.28339 10 1PZ 0.10936 0.08054 11 5 H 1S 0.27964 0.20743 12 6 C 1S -0.17924 0.01338 13 1PX 0.11243 0.02091 14 1PY -0.15712 0.28339 15 1PZ -0.10936 0.08053 16 7 C 1S -0.20137 0.37799 17 1PX -0.07845 0.06679 18 1PY 0.30197 -0.14906 19 1PZ 0.14615 -0.06871 20 8 H 1S 0.02438 -0.16868 21 9 H 1S 0.42491 -0.40844 22 10 H 1S 0.27966 -0.20742 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09644 3 1PY -0.05134 0.04587 1.06593 4 1PZ 0.00989 -0.02896 -0.02952 1.04955 5 2 H 1S 0.55679 0.79037 0.04339 -0.17565 0.85116 6 3 H 1S 0.55356 -0.27014 -0.68630 0.34065 -0.00047 7 4 C 1S 0.32541 -0.32348 0.38964 -0.09260 -0.01424 8 1PX 0.30038 -0.11398 0.39576 0.05572 0.00119 9 1PY -0.39593 0.40494 -0.19120 0.40215 0.00991 10 1PZ 0.09593 0.05719 0.39955 0.79966 -0.00282 11 5 H 1S -0.00798 0.00465 -0.02167 0.01317 -0.02232 12 6 C 1S -0.00453 0.01840 0.00050 -0.01514 0.05261 13 1PX -0.01082 0.02878 -0.00663 0.00265 0.07809 14 1PY 0.00786 0.00177 -0.01070 -0.03009 -0.00600 15 1PZ 0.00458 -0.02115 0.01217 -0.01011 -0.01769 16 7 C 1S -0.01061 0.01277 0.01819 0.03163 0.00386 17 1PX -0.01277 0.00768 -0.00471 -0.00011 0.00206 18 1PY 0.01819 0.00471 0.04768 0.09508 -0.00700 19 1PZ -0.03163 -0.00011 -0.09508 -0.13936 0.01000 20 8 H 1S 0.00386 -0.00206 -0.00700 -0.01000 0.00861 21 9 H 1S 0.00229 -0.00958 -0.00111 -0.00728 -0.00279 22 10 H 1S 0.03270 -0.04104 0.00361 -0.07033 -0.01135 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00428 1.10586 8 1PX -0.01144 0.01169 0.97876 9 1PY 0.01451 0.05837 0.02667 1.03798 10 1PZ -0.00338 -0.02512 -0.00894 -0.03115 0.99012 11 5 H 1S 0.08890 0.56274 0.27289 0.68034 -0.32754 12 6 C 1S -0.01915 0.26147 -0.46085 -0.02298 0.10658 13 1PX -0.02848 0.46085 -0.63710 -0.02241 0.18302 14 1PY 0.00013 -0.02298 0.02241 0.09256 -0.01956 15 1PZ 0.00392 -0.10657 0.18302 0.01956 0.18112 16 7 C 1S 0.00229 -0.00453 0.01082 0.00786 -0.00458 17 1PX 0.00958 -0.01840 0.02878 -0.00177 -0.02115 18 1PY -0.00111 0.00050 0.00663 -0.01070 -0.01217 19 1PZ 0.00728 0.01514 0.00265 0.03009 -0.01011 20 8 H 1S -0.00279 0.05261 -0.07809 -0.00600 0.01770 21 9 H 1S 0.01503 -0.01915 0.02848 0.00013 -0.00392 22 10 H 1S 0.00638 -0.02064 0.02969 0.01341 0.01622 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.02969 -0.01170 0.97876 14 1PY 0.01341 0.05837 -0.02667 1.03798 15 1PZ -0.01622 0.02512 -0.00894 0.03114 0.99012 16 7 C 1S 0.03270 0.32541 -0.30038 -0.39593 -0.09593 17 1PX 0.04104 0.32348 -0.11398 -0.40494 0.05719 18 1PY 0.00361 0.38964 -0.39576 -0.19120 -0.39954 19 1PZ 0.07033 0.09260 0.05572 -0.40215 0.79966 20 8 H 1S -0.01135 -0.01424 -0.00119 0.00991 0.00282 21 9 H 1S 0.00638 0.00428 0.01144 0.01451 0.00338 22 10 H 1S -0.00240 0.56275 -0.27289 0.68034 0.32753 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03933 1.09645 18 1PY -0.05134 -0.04587 1.06593 19 1PZ -0.00989 -0.02896 0.02952 1.04955 20 8 H 1S 0.55679 -0.79037 0.04339 0.17565 0.85116 21 9 H 1S 0.55356 0.27014 -0.68630 -0.34064 -0.00047 22 10 H 1S -0.00798 -0.00465 -0.02167 -0.01317 -0.02232 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.08890 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 7 C 1S 1.11920 17 1PX 0.00000 1.09645 18 1PY 0.00000 0.00000 1.06593 19 1PZ 0.00000 0.00000 0.00000 1.04955 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04955 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03798 10 1PZ 0.99012 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99012 16 7 C 1S 1.11920 17 1PX 1.09645 18 1PY 1.06593 19 1PZ 1.04955 20 8 H 1S 0.85116 21 9 H 1S 0.84622 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851162 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846221 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 0.858773 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331125 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.858773 Mulliken charges: 1 1 C -0.331126 2 H 0.148838 3 H 0.153779 4 C -0.112718 5 H 0.141227 6 C -0.112718 7 C -0.331125 8 H 0.148838 9 H 0.153779 10 H 0.141227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028509 4 C 0.028509 6 C 0.028509 7 C -0.028509 APT charges: 1 1 C -0.427440 2 H 0.195533 3 H 0.168148 4 C -0.085377 5 H 0.149129 6 C -0.085378 7 C -0.427440 8 H 0.195533 9 H 0.168148 10 H 0.149129 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063760 4 C 0.063751 6 C 0.063751 7 C -0.063759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061054639308D+01 E-N=-1.143415467395D+02 KE=-1.311230365992D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013616 2 O -0.942008 -0.919936 3 O -0.802820 -0.789241 4 O -0.683119 -0.673575 5 O -0.614227 -0.577713 6 O -0.544817 -0.475385 7 O -0.536710 -0.498299 8 O -0.471845 -0.460857 9 O -0.434987 -0.423350 10 O -0.413332 -0.383751 11 O -0.358999 -0.340428 12 V 0.019436 -0.241452 13 V 0.063597 -0.213469 14 V 0.159981 -0.164500 15 V 0.195744 -0.190145 16 V 0.210840 -0.215674 17 V 0.214465 -0.145238 18 V 0.217529 -0.160814 19 V 0.232870 -0.178395 20 V 0.233338 -0.205554 21 V 0.235897 -0.192299 22 V 0.242625 -0.195009 Total kinetic energy from orbitals=-1.311230365992D+01 Exact polarizability: 50.205 0.000 36.606 3.204 0.000 11.225 Approx polarizability: 30.369 0.000 29.170 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 --- -2.0985 -0.5251 -0.1397 0.5060 1.1417 3.0909 Low frequencies --- 77.9435 281.9645 431.3616 Diagonal vibrational polarizability: 1.8277114 2.9955968 5.6200349 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 -- 77.9435 281.9645 431.3615 Red. masses -- 1.6802 2.2353 1.3832 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7312 7.4257 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 1 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 3 1 0.17 0.18 0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 4 6 -0.02 -0.06 -0.11 0.02 -0.08 0.08 0.05 0.07 -0.07 5 1 -0.15 -0.17 -0.44 -0.03 0.04 0.24 0.12 0.16 0.20 6 6 0.02 -0.06 0.11 -0.02 -0.08 -0.08 0.05 -0.07 -0.07 7 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 8 1 -0.04 0.05 0.07 -0.22 0.35 -0.07 0.04 -0.02 0.49 9 1 -0.17 0.18 -0.39 -0.38 -0.11 0.22 -0.27 0.07 -0.29 10 1 0.15 -0.17 0.44 0.03 0.04 -0.24 0.12 -0.16 0.20 4 5 6 A A A Frequencies -- 601.6887 675.2144 915.4011 Red. masses -- 1.7110 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8403 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 1 -0.11 -0.38 -0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 3 1 -0.27 0.24 0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 4 6 0.09 0.14 0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 5 1 -0.02 0.12 -0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 6 6 0.09 -0.14 0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 7 6 -0.05 -0.03 -0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 8 1 -0.11 0.38 -0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 9 1 -0.27 -0.24 0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 10 1 -0.02 -0.12 -0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 7 8 9 A A A Frequencies -- 935.3398 972.9763 1038.6921 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9897 4.7873 38.7319 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 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 0.12 -0.42 0.20 3 1 -0.15 -0.05 -0.22 0.00 0.10 0.20 -0.34 0.20 0.09 4 6 0.01 0.02 0.07 -0.05 -0.05 -0.11 -0.07 -0.08 0.00 5 1 -0.20 -0.19 -0.54 0.05 0.26 0.60 -0.19 0.08 0.20 6 6 0.01 -0.02 0.07 0.05 -0.05 0.11 -0.07 0.08 0.00 7 6 0.01 0.00 -0.03 0.01 0.02 -0.02 0.10 -0.03 -0.04 8 1 0.06 0.03 0.23 0.03 -0.02 0.08 0.12 0.42 0.20 9 1 -0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 -0.20 0.09 10 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 -0.19 -0.08 0.20 10 11 12 A A A Frequencies -- 1045.1671 1046.8646 1136.8693 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0894 134.8304 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 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 0.04 0.04 0.01 3 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 0.27 -0.12 0.00 4 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.11 0.06 -0.09 5 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 0.61 -0.11 0.00 6 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.11 0.06 0.09 7 6 0.02 -0.04 0.11 0.03 -0.05 0.10 -0.02 -0.05 -0.02 8 1 -0.09 0.18 -0.43 -0.08 0.21 -0.42 -0.04 0.04 -0.01 9 1 -0.09 0.19 -0.46 -0.13 0.18 -0.46 -0.27 -0.12 0.00 10 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 -0.61 -0.11 0.00 13 14 15 A A A Frequencies -- 1259.3617 1285.9677 1328.6433 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3137 0.2117 10.9204 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 1 0.00 0.05 -0.02 0.01 -0.08 0.03 -0.03 0.46 -0.18 3 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 -0.46 0.15 0.04 4 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 0.03 -0.03 0.00 5 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 -0.14 0.04 0.02 6 6 -0.04 0.01 0.03 -0.09 0.05 0.03 0.03 0.03 0.00 7 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 0.02 0.03 0.01 8 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 -0.03 -0.46 -0.18 9 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 -0.46 -0.15 0.04 10 1 0.60 0.28 -0.03 0.50 0.29 -0.01 -0.14 -0.04 0.02 16 17 18 A A A Frequencies -- 1350.5197 1778.4150 1789.4469 Red. masses -- 1.2725 8.4041 9.0933 Frc consts -- 1.3675 15.6605 17.1558 IR Inten -- 24.4825 2.3336 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 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 3 1 -0.42 0.12 0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 4 6 0.08 0.00 -0.02 0.27 -0.33 0.07 -0.37 0.28 -0.05 5 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 6 6 -0.08 0.00 0.02 0.27 0.33 0.07 0.37 0.28 0.05 7 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 8 1 0.02 0.49 0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 9 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 10 1 0.09 0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 19 20 21 A A A Frequencies -- 2721.5644 2723.6023 2746.5553 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3607 0.0503 73.6288 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 1 -0.39 0.02 0.07 0.42 -0.02 -0.08 0.29 -0.01 -0.05 3 1 -0.11 -0.38 0.18 0.11 0.39 -0.18 0.05 0.21 -0.10 4 6 -0.01 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.04 0.02 5 1 0.13 0.33 -0.16 -0.12 -0.29 0.14 0.19 0.50 -0.24 6 6 -0.01 0.02 0.01 0.00 0.02 0.01 -0.02 0.04 0.02 7 6 0.04 -0.03 -0.02 0.04 -0.03 -0.02 -0.03 0.02 0.01 8 1 -0.39 -0.02 0.07 -0.42 -0.02 0.08 0.29 0.01 -0.05 9 1 -0.11 0.38 0.18 -0.11 0.39 0.18 0.05 -0.21 -0.10 10 1 0.13 -0.33 -0.16 0.12 -0.29 -0.14 0.19 -0.50 -0.24 22 23 24 A A A Frequencies -- 2752.6229 2784.5603 2790.5962 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3569 140.9282 74.7383 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 1 -0.24 0.01 0.04 0.49 0.01 -0.10 0.49 0.01 -0.10 3 1 -0.05 -0.20 0.09 -0.15 -0.42 0.21 -0.15 -0.43 0.21 4 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 -0.53 0.26 -0.01 -0.04 0.02 0.00 -0.02 0.01 6 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 8 1 0.24 0.01 -0.04 0.49 -0.01 -0.10 -0.49 0.01 0.10 9 1 0.05 -0.20 -0.09 -0.15 0.42 0.21 0.15 -0.43 -0.21 10 1 0.20 -0.53 -0.26 -0.01 0.04 0.02 0.00 -0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 -- 83.88700 322.58361 390.87376 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) 1.03251 0.26850 0.22159 Rotational constants (GHZ): 21.51396 5.59465 4.61720 Zero-point vibrational energy 206184.4 (Joules/Mol) 49.27925 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.14 405.68 620.63 865.69 971.48 (Kelvin) 1317.06 1345.74 1399.89 1494.44 1503.76 1506.20 1635.70 1811.94 1850.22 1911.62 1943.09 2558.74 2574.61 3915.72 3918.65 3951.68 3960.41 4006.36 4015.04 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 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 0.249663D-23 -23.602647 -54.347102 Total V=0 0.330562D+13 12.519253 28.826645 Vib (Bot) 0.434218D-35 -35.362292 -81.424686 Vib (Bot) 1 0.264305D+01 0.422105 0.971932 Vib (Bot) 2 0.681157D+00 -0.166753 -0.383963 Vib (Bot) 3 0.403498D+00 -0.394159 -0.907584 Vib (Bot) 4 0.247737D+00 -0.606010 -1.395389 Vib (V=0) 0.574920D+01 0.759608 1.749062 Vib (V=0) 1 0.318993D+01 0.503781 1.159998 Vib (V=0) 2 0.134497D+01 0.128713 0.296372 Vib (V=0) 3 0.114250D+01 0.057858 0.133222 Vib (V=0) 4 0.105801D+01 0.024489 0.056388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566033 10.513680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000179 0.000000488 -0.000000137 2 1 0.000000011 0.000000009 0.000000134 3 1 0.000000041 -0.000000028 0.000000020 4 6 0.000000179 -0.000000721 -0.000000456 5 1 0.000000070 -0.000000148 0.000000066 6 6 -0.000000681 -0.000000276 0.000000186 7 6 -0.000000521 -0.000000413 -0.000000104 8 1 0.000000013 0.000000052 -0.000000140 9 1 0.000000358 0.000000533 0.000000206 10 1 0.000000349 0.000000505 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000721 RMS 0.000000318 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000666 RMS 0.000000241 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 0.13355 0.14015 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= 82.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002454 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 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R2 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R6 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R7 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A2 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A3 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A4 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A7 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A8 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D2 -3.12894 0.00000 0.00000 0.00001 0.00001 -3.12893 D3 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D4 0.00483 0.00000 0.00000 0.00000 0.00000 0.00484 D5 -0.77793 0.00000 0.00000 -0.00005 -0.00005 -0.77798 D6 2.37714 0.00000 0.00000 -0.00005 -0.00005 2.37710 D7 2.37714 0.00000 0.00000 -0.00004 -0.00004 2.37710 D8 -0.75097 0.00000 0.00000 -0.00004 -0.00004 -0.75101 D9 -3.12894 0.00000 0.00000 0.00000 0.00000 -3.12893 D10 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D11 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D12 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-8.608423D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,10) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2782 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.258 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4625 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4747 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1484 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3723 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1483 -DE/DX = 0.0 ! ! A8 A(4,6,10) 114.3724 -DE/DX = 0.0 ! ! A9 A(7,6,10) 121.4747 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.2581 -DE/DX = 0.0 ! ! A11 A(6,7,9) 123.4624 -DE/DX = 0.0 ! ! A12 A(8,7,9) 113.2781 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0996 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2749 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4523 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.277 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -44.572 -DE/DX = 0.0 ! ! D6 D(1,4,6,10) 136.2003 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 136.2002 -DE/DX = 0.0 ! ! D8 D(5,4,6,10) -43.0275 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) -179.2748 -DE/DX = 0.0 ! ! D10 D(4,6,7,9) 0.2772 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) -0.0997 -DE/DX = 0.0 ! ! 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ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:01:33 2018.