Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15412. 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 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -0.69738 1.20798 -0.00068 H -0.54976 -0.95232 0.00045 H -1.79699 1.20816 -0.00086 C 0.00335 2.42161 -0.00168 H -0.52795 3.35038 -0.00242 H 1.07335 2.41946 -0.00171 C 1.4014 0. 0. H 1.94007 -0.92452 -0.00049 H 1.93456 0.9277 0.00049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 estimate D2E/DX2 ! ! R2 R(1,3) 1.0996 estimate D2E/DX2 ! ! R3 R(1,8) 1.4014 estimate D2E/DX2 ! ! R4 R(2,4) 1.0996 estimate D2E/DX2 ! ! R5 R(2,5) 1.4014 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0043 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9985 estimate D2E/DX2 ! ! A3 A(3,1,8) 119.9972 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.008 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 119.992 estimate D2E/DX2 ! ! A7 A(2,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(2,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(1,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0056 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9798 estimate D2E/DX2 ! ! D3 D(8,1,2,4) 179.9892 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 0.0149 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -179.9376 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.0624 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 0.0571 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -179.9429 estimate D2E/DX2 ! ! D9 D(1,2,5,6) 179.9871 estimate D2E/DX2 ! ! D10 D(1,2,5,7) -0.0129 estimate D2E/DX2 ! ! D11 D(4,2,5,6) 0.0128 estimate D2E/DX2 ! ! D12 D(4,2,5,7) -179.9872 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.697382 1.207976 -0.000682 3 1 0 -0.549759 -0.952317 0.000450 4 1 0 -1.796986 1.208159 -0.000862 5 6 0 0.003350 2.421605 -0.001682 6 1 0 -0.527951 3.350378 -0.002415 7 1 0 1.073348 2.419458 -0.001713 8 6 0 1.401400 0.000000 0.000000 9 1 0 1.940066 -0.924521 -0.000485 10 1 0 1.934564 0.927705 0.000487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394829 0.000000 3 H 1.099610 2.165331 0.000000 4 H 2.165365 1.099604 2.494641 0.000000 5 C 2.421608 1.401400 3.418959 2.171097 0.000000 6 H 3.391721 2.149092 4.302751 2.489891 1.070000 7 H 2.646857 2.145501 3.742104 3.115455 1.070000 8 C 1.401400 2.421589 2.171159 3.418965 2.796197 9 H 2.149092 3.391707 2.489981 4.302776 3.866190 10 H 2.145501 2.646827 3.115500 3.742074 2.441583 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 3.866191 2.441597 0.000000 9 H 4.936179 3.454474 1.070000 0.000000 10 H 3.454465 1.722505 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697424 0.645794 -0.000041 2 6 0 -0.697405 0.645788 -0.000124 3 1 0 1.247297 1.598045 0.000105 4 1 0 -1.247344 1.597994 0.000049 5 6 0 -1.398101 -0.567863 0.000115 6 1 0 -2.468093 -0.572105 0.000260 7 1 0 -0.861264 -1.493446 0.000154 8 6 0 1.398096 -0.567871 -0.000034 9 1 0 2.468087 -0.572134 0.001037 10 1 0 0.861241 -1.493444 -0.001102 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0265672 6.6942100 4.8814660 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 71.2193542185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.634181346596E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0048 ********************************************************************** 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 -- -1.04215 -0.90880 -0.82058 -0.66714 -0.62819 Alpha occ. eigenvalues -- -0.55078 -0.50582 -0.46142 -0.45222 -0.43457 Alpha occ. eigenvalues -- -0.33275 Alpha virt. eigenvalues -- -0.00392 0.06936 0.17666 0.18002 0.20484 Alpha virt. eigenvalues -- 0.21000 0.21722 0.22313 0.23333 0.23593 Alpha virt. eigenvalues -- 0.24906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129192 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129196 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856431 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856433 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.309534 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855615 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.849228 0.000000 0.000000 0.000000 8 C 0.000000 4.309529 0.000000 0.000000 9 H 0.000000 0.000000 0.855616 0.000000 10 H 0.000000 0.000000 0.000000 0.849227 Mulliken charges: 1 1 C -0.129192 2 C -0.129196 3 H 0.143569 4 H 0.143567 5 C -0.309534 6 H 0.144385 7 H 0.150772 8 C -0.309529 9 H 0.144384 10 H 0.150773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014378 2 C 0.014371 5 C -0.014377 8 C -0.014371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1105 Z= 0.0003 Tot= 0.1105 N-N= 7.121935421852D+01 E-N=-1.156103975432D+02 KE=-1.309262649536D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.084318841 -0.045493048 0.000028686 2 6 0.002764018 0.095779150 -0.000079324 3 1 0.002847542 0.004753628 -0.000019304 4 1 0.005536374 0.000080321 0.000012981 5 6 -0.046508158 -0.051979066 0.000047789 6 1 0.003020288 0.003586821 -0.000001206 7 1 0.003625558 0.007204440 -0.000004178 8 6 -0.068272648 -0.014291547 0.000011546 9 1 0.004616442 0.000821950 0.000021620 10 1 0.008051743 -0.000462648 -0.000018610 ------------------------------------------------------------------- Cartesian Forces: Max 0.095779150 RMS 0.030727971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063128016 RMS 0.019758606 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 -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02114 Eigenvalues --- 0.02114 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 0.46488 RFO step: Lambda=-3.16898672D-02 EMin= 2.07023642D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18432638 RMS(Int)= 0.00790365 Iteration 2 RMS(Cart)= 0.01088973 RMS(Int)= 0.00001979 Iteration 3 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 0.06313 0.00000 0.12713 0.12713 2.76297 R2 2.07796 -0.00554 0.00000 -0.01502 -0.01502 2.06294 R3 2.64826 -0.05560 0.00000 -0.11451 -0.11451 2.53375 R4 2.07795 -0.00554 0.00000 -0.01501 -0.01501 2.06294 R5 2.64826 -0.05560 0.00000 -0.11450 -0.11450 2.53376 R6 2.02201 0.00161 0.00000 0.00399 0.00399 2.02600 R7 2.02201 0.00361 0.00000 0.00894 0.00894 2.03095 R8 2.02201 0.00161 0.00000 0.00399 0.00399 2.02600 R9 2.02201 0.00361 0.00000 0.00894 0.00894 2.03095 A1 2.09447 -0.01407 0.00000 -0.05578 -0.05578 2.03869 A2 2.09437 0.02832 0.00000 0.11253 0.11253 2.20690 A3 2.09435 -0.01425 0.00000 -0.05675 -0.05675 2.03760 A4 2.09453 -0.01407 0.00000 -0.05581 -0.05581 2.03872 A5 2.09440 0.02832 0.00000 0.11251 0.11251 2.20690 A6 2.09426 -0.01424 0.00000 -0.05670 -0.05670 2.03756 A7 2.09836 0.00107 0.00000 0.00560 0.00560 2.10396 A8 2.09241 0.00675 0.00000 0.03523 0.03523 2.12765 A9 2.09241 -0.00783 0.00000 -0.04084 -0.04084 2.05158 A10 2.09836 0.00107 0.00000 0.00560 0.00560 2.10396 A11 2.09241 0.00675 0.00000 0.03523 0.03523 2.12765 A12 2.09241 -0.00783 0.00000 -0.04084 -0.04084 2.05158 D1 -0.00010 0.00001 0.00000 0.00010 0.00010 0.00000 D2 -3.14124 -0.00001 0.00000 -0.00010 -0.00010 -3.14135 D3 3.14140 0.00001 0.00000 0.00019 0.00019 3.14159 D4 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D5 -3.14050 -0.00002 0.00000 -0.00040 -0.00040 -3.14090 D6 0.00109 -0.00002 0.00000 -0.00035 -0.00035 0.00074 D7 0.00100 -0.00002 0.00000 -0.00031 -0.00031 0.00069 D8 -3.14060 -0.00001 0.00000 -0.00026 -0.00026 -3.14086 D9 3.14137 0.00001 0.00000 0.00013 0.00013 3.14150 D10 -0.00022 0.00000 0.00000 0.00007 0.00007 -0.00015 D11 0.00022 0.00000 0.00000 -0.00007 -0.00007 0.00015 D12 -3.14137 -0.00001 0.00000 -0.00013 -0.00013 -3.14150 Item Value Threshold Converged? Maximum Force 0.063128 0.000450 NO RMS Force 0.019759 0.000300 NO Maximum Displacement 0.471791 0.001800 NO RMS Displacement 0.179009 0.001200 NO Predicted change in Energy=-1.722172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097954 0.017721 -0.000100 2 6 0 -0.633067 1.283956 -0.000841 3 1 0 -0.499688 -0.895818 0.000343 4 1 0 -1.723040 1.223235 -0.000893 5 6 0 -0.097241 2.513042 -0.001725 6 1 0 -0.725853 3.381532 -0.002301 7 1 0 0.966096 2.669119 -0.001831 8 6 0 1.430278 -0.132834 0.000084 9 1 0 1.868069 -1.111489 0.000007 10 1 0 2.097144 0.709980 0.000353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462102 0.000000 3 H 1.091663 2.183851 0.000000 4 H 2.183869 1.091663 2.446830 0.000000 5 C 2.502944 1.340807 3.432534 2.075290 0.000000 6 H 3.463219 2.099628 4.283325 2.377526 1.072114 7 H 2.789907 2.115656 3.854517 3.053201 1.074730 8 C 1.340804 2.502935 2.075311 3.432541 3.055155 9 H 2.099625 3.463212 2.377559 4.283340 4.123066 10 H 2.115652 2.789892 3.053215 3.854509 2.840134 6 7 8 9 10 6 H 0.000000 7 H 1.835817 0.000000 8 C 4.123065 2.840142 0.000000 9 H 5.188032 3.886715 1.072114 0.000000 10 H 3.886709 2.262189 1.074730 1.835817 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731055 0.569531 -0.000013 2 6 0 -0.731047 0.569530 -0.000087 3 1 0 1.223404 1.543862 0.000059 4 1 0 -1.223425 1.543846 -0.000069 5 6 0 -1.527579 -0.509034 0.000087 6 1 0 -2.594017 -0.398861 0.000096 7 1 0 -1.131100 -1.507958 0.000169 8 6 0 1.527576 -0.509036 -0.000017 9 1 0 2.594015 -0.398871 0.000681 10 1 0 1.131089 -1.507957 -0.000754 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3218695 5.7436532 4.5247760 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 70.6957375295 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485753719121E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0037 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 0.005032843 -0.003374818 0.000005032 2 6 -0.000405394 0.006054112 -0.000007002 3 1 -0.006683772 0.001243667 -0.000016641 4 1 -0.002265581 -0.006413693 0.000010486 5 6 0.000059424 -0.013108532 0.000016616 6 1 0.001799771 0.006301945 -0.000006180 7 1 0.002084910 0.004962091 -0.000003769 8 6 -0.011319826 0.006603418 0.000002137 9 1 0.006357636 -0.001592651 0.000015448 10 1 0.005339990 -0.000675538 -0.000016126 ------------------------------------------------------------------- Cartesian Forces: Max 0.013108532 RMS 0.004667105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008354332 RMS 0.003526068 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= -1.48D-02 DEPred=-1.72D-02 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8432D-01 Trust test= 8.62D-01 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02114 Eigenvalues --- 0.02114 0.02157 0.14739 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16156 0.22000 0.24850 Eigenvalues --- 0.33726 0.33867 0.36798 0.37230 0.37230 Eigenvalues --- 0.37238 0.45389 0.45687 0.49712 RFO step: Lambda=-2.07897970D-03 EMin= 2.07023570D-02 Quartic linear search produced a step of -0.02749. Iteration 1 RMS(Cart)= 0.02509433 RMS(Int)= 0.00040717 Iteration 2 RMS(Cart)= 0.00039583 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76297 -0.00255 -0.00350 0.00637 0.00287 2.76584 R2 2.06294 0.00262 0.00041 0.00613 0.00654 2.06949 R3 2.53375 -0.00011 0.00315 -0.01074 -0.00759 2.52616 R4 2.06294 0.00262 0.00041 0.00613 0.00654 2.06949 R5 2.53376 -0.00011 0.00315 -0.01075 -0.00760 2.52616 R6 2.02600 0.00405 -0.00011 0.01088 0.01077 2.03677 R7 2.03095 0.00278 -0.00025 0.00805 0.00780 2.03875 R8 2.02600 0.00405 -0.00011 0.01088 0.01077 2.03677 R9 2.03095 0.00278 -0.00025 0.00805 0.00780 2.03875 A1 2.03869 -0.00459 0.00153 -0.03566 -0.03412 2.00457 A2 2.20690 -0.00376 -0.00309 -0.00623 -0.00932 2.19758 A3 2.03760 0.00835 0.00156 0.04188 0.04344 2.08104 A4 2.03872 -0.00460 0.00153 -0.03568 -0.03415 2.00457 A5 2.20690 -0.00376 -0.00309 -0.00623 -0.00933 2.19758 A6 2.03756 0.00835 0.00156 0.04191 0.04347 2.08103 A7 2.10396 0.00384 -0.00015 0.02354 0.02339 2.12735 A8 2.12765 0.00276 -0.00097 0.01971 0.01874 2.14639 A9 2.05158 -0.00660 0.00112 -0.04326 -0.04213 2.00944 A10 2.10396 0.00384 -0.00015 0.02354 0.02339 2.12735 A11 2.12765 0.00276 -0.00097 0.01971 0.01875 2.14639 A12 2.05158 -0.00660 0.00112 -0.04326 -0.04214 2.00944 D1 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 D2 -3.14135 0.00000 0.00000 -0.00009 -0.00009 -3.14143 D3 3.14159 0.00000 -0.00001 0.00013 0.00012 -3.14147 D4 0.00024 0.00000 0.00000 -0.00009 -0.00009 0.00015 D5 -3.14090 -0.00001 0.00001 -0.00057 -0.00056 -3.14146 D6 0.00074 -0.00001 0.00001 -0.00065 -0.00064 0.00010 D7 0.00069 -0.00001 0.00001 -0.00057 -0.00056 0.00013 D8 -3.14086 -0.00001 0.00001 -0.00065 -0.00064 -3.14150 D9 3.14150 0.00000 0.00000 0.00004 0.00004 3.14154 D10 -0.00015 0.00000 0.00000 0.00012 0.00012 -0.00003 D11 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00002 D12 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 Item Value Threshold Converged? Maximum Force 0.008354 0.000450 NO RMS Force 0.003526 0.000300 NO Maximum Displacement 0.076216 0.001800 NO RMS Displacement 0.025135 0.001200 NO Predicted change in Energy=-1.069045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092256 0.013561 -0.000169 2 6 0 -0.639525 1.281110 -0.000911 3 1 0 -0.538198 -0.881887 0.000201 4 1 0 -1.730238 1.182903 -0.000880 5 6 0 -0.093900 2.501475 -0.001630 6 1 0 -0.696956 3.394786 -0.002203 7 1 0 0.971997 2.668196 -0.001702 8 6 0 1.421928 -0.124156 0.000071 9 1 0 1.893988 -1.093094 0.000503 10 1 0 2.099299 0.715548 -0.000182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463621 0.000000 3 H 1.095125 2.165369 0.000000 4 H 2.165374 1.095126 2.384181 0.000000 5 C 2.494869 1.336786 3.412409 2.101484 0.000000 6 H 3.472109 2.114456 4.279619 2.441332 1.077814 7 H 2.796612 2.126267 3.857951 3.083533 1.078858 8 C 1.336785 2.494867 2.101488 3.412412 3.031777 9 H 2.114457 3.472109 2.441340 4.279625 4.107631 10 H 2.126267 2.796609 3.083535 3.857950 2.828367 6 7 8 9 10 6 H 0.000000 7 H 1.820258 0.000000 8 C 4.107630 2.828369 0.000000 9 H 5.182092 3.872645 1.077814 0.000000 10 H 3.872644 2.254695 1.078858 1.820258 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731811 0.573244 0.000018 2 6 0 -0.731810 0.573243 -0.000036 3 1 0 1.192087 1.566946 0.000109 4 1 0 -1.192094 1.566942 -0.000107 5 6 0 -1.515889 -0.509446 0.000027 6 1 0 -2.591045 -0.433816 0.000031 7 1 0 -1.127348 -1.515910 0.000098 8 6 0 1.515889 -0.509446 -0.000023 9 1 0 2.591046 -0.433817 0.000146 10 1 0 1.127347 -1.515910 -0.000195 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0005045 5.8115346 4.5518790 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 70.7019758725 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471602443621E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 0.001292119 -0.002984173 0.000002212 2 6 -0.001938713 0.002612156 -0.000000182 3 1 -0.001526267 0.000626810 -0.000002513 4 1 -0.000219973 -0.001635993 0.000001177 5 6 -0.000144259 -0.004471101 0.000001540 6 1 0.001255631 0.002362309 -0.000000317 7 1 0.000462641 0.002145780 -0.000001261 8 6 -0.003944242 0.002110289 -0.000003707 9 1 0.002673496 -0.000093699 0.000003932 10 1 0.002089569 -0.000672378 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.004471101 RMS 0.001737588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002996050 RMS 0.001280588 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 1 2 3 DE= -1.42D-03 DEPred=-1.07D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.3127D-01 Trust test= 1.32D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02112 Eigenvalues --- 0.02112 0.02157 0.10003 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16656 0.22000 0.23749 Eigenvalues --- 0.33726 0.33901 0.36506 0.37230 0.37230 Eigenvalues --- 0.37234 0.45389 0.46464 0.49189 RFO step: Lambda=-7.92949755D-05 EMin= 2.07023433D-02 Quartic linear search produced a step of 0.52949. Iteration 1 RMS(Cart)= 0.01535970 RMS(Int)= 0.00017910 Iteration 2 RMS(Cart)= 0.00018635 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76584 0.00117 0.00152 0.00705 0.00857 2.77441 R2 2.06949 0.00037 0.00346 -0.00220 0.00127 2.07075 R3 2.52616 0.00068 -0.00402 0.00194 -0.00208 2.52408 R4 2.06949 0.00037 0.00346 -0.00220 0.00127 2.07075 R5 2.52616 0.00068 -0.00402 0.00194 -0.00208 2.52408 R6 2.03677 0.00126 0.00570 -0.00014 0.00556 2.04233 R7 2.03875 0.00079 0.00413 -0.00038 0.00375 2.04250 R8 2.03677 0.00126 0.00570 -0.00015 0.00556 2.04233 R9 2.03875 0.00079 0.00413 -0.00038 0.00375 2.04250 A1 2.00457 -0.00081 -0.01807 0.00535 -0.01272 1.99185 A2 2.19758 -0.00171 -0.00493 -0.00310 -0.00804 2.18954 A3 2.08104 0.00252 0.02300 -0.00224 0.02076 2.10180 A4 2.00457 -0.00081 -0.01808 0.00535 -0.01273 1.99184 A5 2.19758 -0.00171 -0.00494 -0.00310 -0.00804 2.18954 A6 2.08103 0.00252 0.02302 -0.00225 0.02077 2.10180 A7 2.12735 0.00182 0.01238 0.00569 0.01807 2.14542 A8 2.14639 0.00118 0.00993 0.00303 0.01295 2.15934 A9 2.00944 -0.00300 -0.02231 -0.00872 -0.03103 1.97842 A10 2.12735 0.00182 0.01239 0.00569 0.01807 2.14542 A11 2.14639 0.00118 0.00993 0.00303 0.01295 2.15934 A12 2.00944 -0.00300 -0.02231 -0.00871 -0.03103 1.97842 D1 0.00013 0.00000 0.00007 -0.00005 0.00001 0.00014 D2 -3.14143 0.00000 -0.00005 0.00002 -0.00003 -3.14146 D3 -3.14147 0.00000 0.00006 -0.00001 0.00005 -3.14142 D4 0.00015 0.00000 -0.00005 0.00005 0.00001 0.00016 D5 -3.14146 0.00000 -0.00029 0.00004 -0.00026 3.14147 D6 0.00010 0.00000 -0.00034 0.00022 -0.00012 -0.00001 D7 0.00013 0.00000 -0.00030 0.00008 -0.00022 -0.00009 D8 -3.14150 0.00000 -0.00034 0.00026 -0.00008 -3.14158 D9 3.14154 0.00000 0.00002 0.00007 0.00009 -3.14155 D10 -0.00003 0.00000 0.00006 -0.00004 0.00002 -0.00001 D11 -0.00002 0.00000 -0.00009 0.00014 0.00005 0.00002 D12 3.14159 0.00000 -0.00005 0.00002 -0.00003 3.14156 Item Value Threshold Converged? Maximum Force 0.002996 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.043415 0.001800 NO RMS Displacement 0.015388 0.001200 NO Predicted change in Energy=-2.293498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086210 0.007454 -0.000214 2 6 0 -0.647839 1.278931 -0.000940 3 1 0 -0.555976 -0.880444 0.000160 4 1 0 -1.737879 1.166778 -0.000864 5 6 0 -0.092877 2.493867 -0.001629 6 1 0 -0.673982 3.405101 -0.002114 7 1 0 0.974148 2.666137 -0.001714 8 6 0 1.415850 -0.119464 0.000031 9 1 0 1.914404 -1.078357 0.000679 10 1 0 2.098591 0.718440 -0.000299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468156 0.000000 3 H 1.095795 2.161329 0.000000 4 H 2.161327 1.095795 2.363898 0.000000 5 C 2.492854 1.335684 3.405942 2.113575 0.000000 6 H 3.481652 2.126331 4.287170 2.478300 1.080755 7 H 2.803040 2.134287 3.862580 3.098899 1.080842 8 C 1.335683 2.492854 2.113572 3.405940 3.017575 9 H 2.126330 3.481652 2.478296 4.287168 4.097556 10 H 2.134287 2.803039 3.098896 3.862579 2.820403 6 7 8 9 10 6 H 0.000000 7 H 1.806212 0.000000 8 C 4.097556 2.820404 0.000000 9 H 5.176982 3.860741 1.080755 0.000000 10 H 3.860740 2.248977 1.080842 1.806212 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734078 0.577797 0.000039 2 6 0 -0.734078 0.577797 -0.000026 3 1 0 1.181951 1.577885 0.000110 4 1 0 -1.181947 1.577887 -0.000138 5 6 0 -1.508788 -0.510264 0.000024 6 1 0 -2.588492 -0.462604 -0.000063 7 1 0 -1.124489 -1.520479 0.000109 8 6 0 1.508787 -0.510264 -0.000012 9 1 0 2.588491 -0.462604 -0.000069 10 1 0 1.124488 -1.520479 -0.000095 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7471660 5.8467575 4.5613295 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 70.6792824337 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469206812196E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000091109 -0.000427912 -0.000000013 2 6 -0.000324870 0.000293154 -0.000001322 3 1 0.000520001 0.000281284 -0.000000152 4 1 0.000503774 0.000310071 -0.000000772 5 6 -0.000310112 -0.000750057 0.000004047 6 1 0.000317095 -0.000081683 -0.000001438 7 1 -0.000151881 0.000169324 -0.000001655 8 6 -0.000803775 0.000106600 0.000006921 9 1 0.000087898 0.000315413 -0.000004185 10 1 0.000070760 -0.000216194 -0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803775 RMS 0.000300917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662736 RMS 0.000289284 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.40D-04 DEPred=-2.29D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 8.4853D-01 1.9911D-01 Trust test= 1.04D+00 RLast= 6.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02111 Eigenvalues --- 0.02111 0.02157 0.09321 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.17054 0.22000 0.23292 Eigenvalues --- 0.33726 0.34254 0.36837 0.37230 0.37230 Eigenvalues --- 0.37237 0.45389 0.46654 0.49872 RFO step: Lambda=-1.02995545D-05 EMin= 2.07023470D-02 Quartic linear search produced a step of 0.03888. Iteration 1 RMS(Cart)= 0.00358685 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77441 -0.00007 0.00033 -0.00019 0.00014 2.77456 R2 2.07075 -0.00053 0.00005 -0.00159 -0.00154 2.06921 R3 2.52408 -0.00066 -0.00008 -0.00164 -0.00172 2.52236 R4 2.07075 -0.00053 0.00005 -0.00159 -0.00154 2.06921 R5 2.52408 -0.00066 -0.00008 -0.00164 -0.00172 2.52236 R6 2.04233 -0.00024 0.00022 -0.00064 -0.00042 2.04191 R7 2.04250 -0.00012 0.00015 -0.00032 -0.00017 2.04233 R8 2.04233 -0.00024 0.00022 -0.00064 -0.00042 2.04191 R9 2.04250 -0.00012 0.00015 -0.00031 -0.00017 2.04233 A1 1.99185 0.00050 -0.00049 0.00260 0.00211 1.99396 A2 2.18954 -0.00046 -0.00031 -0.00205 -0.00237 2.18717 A3 2.10180 -0.00003 0.00081 -0.00055 0.00026 2.10206 A4 1.99184 0.00050 -0.00049 0.00261 0.00211 1.99395 A5 2.18954 -0.00046 -0.00031 -0.00205 -0.00237 2.18717 A6 2.10180 -0.00003 0.00081 -0.00055 0.00026 2.10206 A7 2.14542 0.00017 0.00070 0.00106 0.00176 2.14718 A8 2.15934 0.00011 0.00050 0.00069 0.00120 2.16054 A9 1.97842 -0.00028 -0.00121 -0.00175 -0.00296 1.97546 A10 2.14542 0.00017 0.00070 0.00106 0.00176 2.14718 A11 2.15934 0.00011 0.00050 0.00070 0.00120 2.16054 A12 1.97842 -0.00028 -0.00121 -0.00175 -0.00296 1.97546 D1 0.00014 0.00000 0.00000 0.00002 0.00002 0.00016 D2 -3.14146 0.00000 0.00000 0.00005 0.00004 -3.14142 D3 -3.14142 0.00000 0.00000 -0.00003 -0.00003 -3.14145 D4 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D5 3.14147 0.00000 -0.00001 0.00020 0.00019 -3.14153 D6 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D7 -0.00009 0.00000 -0.00001 0.00014 0.00013 0.00004 D8 -3.14158 0.00000 0.00000 -0.00010 -0.00010 3.14151 D9 -3.14155 0.00000 0.00000 -0.00008 -0.00008 3.14155 D10 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D11 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D12 3.14156 0.00000 0.00000 0.00008 0.00008 -3.14154 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.009112 0.001800 NO RMS Displacement 0.003588 0.001200 NO Predicted change in Energy=-5.479543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084689 0.006532 -0.000171 2 6 0 -0.649397 1.278075 -0.000914 3 1 0 -0.555147 -0.882057 0.000154 4 1 0 -1.738861 1.168305 -0.000883 5 6 0 -0.091941 2.490867 -0.001599 6 1 0 -0.669160 3.404302 -0.002168 7 1 0 0.975196 2.661875 -0.001714 8 6 0 1.413721 -0.117154 0.000091 9 1 0 1.916125 -1.073781 0.000583 10 1 0 2.095426 0.721478 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468232 0.000000 3 H 1.094980 2.162188 0.000000 4 H 2.162187 1.094980 2.367523 0.000000 5 C 2.490606 1.334774 3.404582 2.112230 0.000000 6 H 3.480392 2.126319 4.287876 2.478698 1.080530 7 H 2.800688 2.134059 3.860235 3.097880 1.080753 8 C 1.334775 2.490607 2.112230 3.404582 3.011444 9 H 2.126320 3.480393 2.478698 4.287876 4.091339 10 H 2.134060 2.800689 3.097880 3.860236 2.813417 6 7 8 9 10 6 H 0.000000 7 H 1.804191 0.000000 8 C 4.091339 2.813416 0.000000 9 H 5.170777 3.852335 1.080530 0.000000 10 H 3.852335 2.240549 1.080753 1.804191 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734116 0.578752 0.000025 2 6 0 -0.734116 0.578752 -0.000031 3 1 0 1.183761 1.577151 0.000147 4 1 0 -1.183762 1.577151 -0.000104 5 6 0 -1.505722 -0.510397 0.000015 6 1 0 -2.585388 -0.467204 0.000005 7 1 0 -1.120274 -1.520079 0.000134 8 6 0 1.505722 -0.510397 -0.000037 9 1 0 2.585389 -0.467203 0.000067 10 1 0 1.120275 -1.520079 -0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7208064 5.8646169 4.5709105 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 70.7056839803 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469154003099E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 -0.000737364 -0.000170047 -0.000000392 2 6 -0.000516245 -0.000554474 0.000001532 3 1 0.000177075 0.000053473 0.000001612 4 1 0.000134816 0.000126693 0.000000768 5 6 0.000172708 0.000579758 -0.000005733 6 1 0.000090480 -0.000018323 0.000001817 7 1 -0.000002173 0.000074933 0.000002139 8 6 0.000587662 -0.000140186 -0.000009086 9 1 0.000029314 0.000087548 0.000003300 10 1 0.000063728 -0.000039374 0.000004042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737364 RMS 0.000256541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687222 RMS 0.000185536 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.28D-06 DEPred=-5.48D-06 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 7.62D-03 DXNew= 8.4853D-01 2.2847D-02 Trust test= 9.64D-01 RLast= 7.62D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02071 0.02111 Eigenvalues --- 0.02111 0.02157 0.08384 0.14055 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.22000 0.22940 Eigenvalues --- 0.32445 0.33726 0.36444 0.37230 0.37230 Eigenvalues --- 0.37232 0.45389 0.49423 0.71341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.61081463D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96360 0.03640 Iteration 1 RMS(Cart)= 0.00090914 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77456 0.00024 -0.00001 0.00047 0.00046 2.77502 R2 2.06921 -0.00015 0.00006 -0.00081 -0.00075 2.06846 R3 2.52236 0.00069 0.00006 0.00101 0.00107 2.52343 R4 2.06921 -0.00015 0.00006 -0.00081 -0.00075 2.06846 R5 2.52236 0.00069 0.00006 0.00101 0.00107 2.52343 R6 2.04191 -0.00006 0.00002 -0.00028 -0.00027 2.04164 R7 2.04233 0.00001 0.00001 -0.00002 -0.00002 2.04231 R8 2.04191 -0.00006 0.00002 -0.00028 -0.00027 2.04164 R9 2.04233 0.00001 0.00001 -0.00002 -0.00002 2.04231 A1 1.99396 0.00013 -0.00008 0.00127 0.00119 1.99515 A2 2.18717 -0.00002 0.00009 -0.00066 -0.00057 2.18660 A3 2.10206 -0.00011 -0.00001 -0.00061 -0.00062 2.10144 A4 1.99395 0.00013 -0.00008 0.00127 0.00119 1.99515 A5 2.18717 -0.00002 0.00009 -0.00066 -0.00057 2.18660 A6 2.10206 -0.00011 -0.00001 -0.00061 -0.00062 2.10144 A7 2.14718 0.00004 -0.00006 0.00065 0.00058 2.14777 A8 2.16054 0.00006 -0.00004 0.00062 0.00058 2.16112 A9 1.97546 -0.00010 0.00011 -0.00127 -0.00116 1.97430 A10 2.14718 0.00004 -0.00006 0.00065 0.00058 2.14777 A11 2.16054 0.00006 -0.00004 0.00062 0.00058 2.16112 A12 1.97546 -0.00010 0.00011 -0.00127 -0.00116 1.97430 D1 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D2 -3.14142 0.00000 0.00000 -0.00002 -0.00003 -3.14144 D3 -3.14145 0.00000 0.00000 0.00004 0.00004 -3.14141 D4 0.00015 0.00000 0.00000 0.00002 0.00002 0.00017 D5 -3.14153 0.00000 -0.00001 -0.00012 -0.00012 3.14153 D6 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00005 D7 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D8 3.14151 0.00000 0.00000 0.00016 0.00016 -3.14152 D9 3.14155 0.00000 0.00000 0.00006 0.00007 -3.14156 D10 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D11 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00002 D12 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14157 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-1.316131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083910 0.005941 -0.000209 2 6 0 -0.650299 1.277696 -0.000931 3 1 0 -0.554634 -0.883088 0.000163 4 1 0 -1.739498 1.169265 -0.000850 5 6 0 -0.091915 2.490686 -0.001637 6 1 0 -0.668006 3.404666 -0.002130 7 1 0 0.975212 2.661705 -0.001729 8 6 0 1.413577 -0.117041 0.000035 9 1 0 1.917017 -1.072964 0.000623 10 1 0 2.095285 0.721577 -0.000238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468477 0.000000 3 H 1.094583 2.162901 0.000000 4 H 2.162901 1.094583 2.369823 0.000000 5 C 2.490959 1.335342 3.405359 2.112033 0.000000 6 H 3.480907 2.127044 4.289253 2.478934 1.080389 7 H 2.801339 2.134892 3.860827 3.097906 1.080743 8 C 1.335342 2.490959 2.112033 3.405359 3.011104 9 H 2.127044 3.480907 2.478933 4.289253 4.090894 10 H 2.134892 2.801339 3.097906 3.860827 2.813111 6 7 8 9 10 6 H 0.000000 7 H 1.803374 0.000000 8 C 4.090894 2.813111 0.000000 9 H 5.170253 3.851591 1.080389 0.000000 10 H 3.851591 2.240237 1.080743 1.803374 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734239 0.579377 0.000038 2 6 0 -0.734239 0.579377 -0.000032 3 1 0 1.184911 1.576876 0.000116 4 1 0 -1.184911 1.576876 -0.000151 5 6 0 -1.505552 -0.510676 0.000031 6 1 0 -2.585127 -0.468731 -0.000050 7 1 0 -1.120119 -1.520352 0.000123 8 6 0 1.505552 -0.510676 -0.000015 9 1 0 2.585127 -0.468731 -0.000012 10 1 0 1.120119 -1.520352 -0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6980074 5.8650177 4.5700435 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 70.7002811132 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142485990E-01 A.U. after 8 cycles NFock= 7 Conv=0.81D-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 0.000041317 0.000084019 -0.000000019 2 6 0.000093482 -0.000006143 -0.000000499 3 1 0.000021228 -0.000006236 -0.000001394 4 1 0.000005209 0.000021516 -0.000000469 5 6 -0.000034177 -0.000031397 0.000003661 6 1 -0.000016201 -0.000033128 -0.000001371 7 1 -0.000005444 -0.000025107 -0.000001577 8 6 -0.000044186 -0.000013891 0.000007216 9 1 -0.000036774 0.000002521 -0.000002610 10 1 -0.000024454 0.000007846 -0.000002939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093482 RMS 0.000029971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104762 RMS 0.000033779 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.15D-06 DEPred=-1.32D-06 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-03 DXNew= 8.4853D-01 1.0476D-02 Trust test= 8.75D-01 RLast= 3.49D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02072 0.02111 Eigenvalues --- 0.02111 0.02157 0.09086 0.12757 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.22000 0.23779 Eigenvalues --- 0.31698 0.33726 0.36404 0.37230 0.37230 Eigenvalues --- 0.37243 0.45389 0.50242 0.77075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.76096985D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88874 0.10758 0.00368 Iteration 1 RMS(Cart)= 0.00024218 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77502 -0.00009 -0.00005 -0.00016 -0.00021 2.77481 R2 2.06846 -0.00001 0.00009 -0.00008 0.00001 2.06848 R3 2.52343 -0.00010 -0.00011 0.00002 -0.00009 2.52334 R4 2.06846 -0.00001 0.00009 -0.00008 0.00001 2.06848 R5 2.52343 -0.00010 -0.00011 0.00002 -0.00009 2.52334 R6 2.04164 -0.00002 0.00003 -0.00009 -0.00006 2.04158 R7 2.04231 -0.00001 0.00000 -0.00004 -0.00003 2.04227 R8 2.04164 -0.00002 0.00003 -0.00009 -0.00006 2.04158 R9 2.04231 -0.00001 0.00000 -0.00004 -0.00003 2.04227 A1 1.99515 0.00001 -0.00014 0.00024 0.00010 1.99525 A2 2.18660 0.00002 0.00007 0.00007 0.00015 2.18675 A3 2.10144 -0.00003 0.00007 -0.00032 -0.00025 2.10119 A4 1.99515 0.00001 -0.00014 0.00024 0.00010 1.99525 A5 2.18660 0.00002 0.00007 0.00007 0.00015 2.18675 A6 2.10144 -0.00003 0.00007 -0.00032 -0.00025 2.10119 A7 2.14777 -0.00003 -0.00007 -0.00019 -0.00026 2.14750 A8 2.16112 -0.00001 -0.00007 -0.00008 -0.00015 2.16097 A9 1.97430 0.00004 0.00014 0.00027 0.00041 1.97471 A10 2.14777 -0.00003 -0.00007 -0.00019 -0.00026 2.14750 A11 2.16112 -0.00001 -0.00007 -0.00008 -0.00015 2.16097 A12 1.97430 0.00004 0.00014 0.00027 0.00041 1.97471 D1 0.00015 0.00000 0.00000 0.00001 0.00002 0.00017 D2 -3.14144 0.00000 0.00000 0.00003 0.00004 -3.14141 D3 -3.14141 0.00000 0.00000 -0.00002 -0.00002 -3.14143 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 3.14153 0.00000 0.00001 0.00009 0.00011 -3.14154 D6 0.00005 0.00000 -0.00001 -0.00007 -0.00008 -0.00003 D7 -0.00003 0.00000 0.00001 0.00006 0.00007 0.00004 D8 -3.14152 0.00000 -0.00002 -0.00010 -0.00012 3.14155 D9 -3.14156 0.00000 -0.00001 -0.00005 -0.00006 3.14156 D10 -0.00002 0.00000 0.00001 0.00004 0.00004 0.00002 D11 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 D12 3.14157 0.00000 0.00001 0.00006 0.00006 -3.14156 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-5.601711D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4685 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3353 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0807 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3136 -DE/DX = 0.0 ! ! A2 A(2,1,8) 125.283 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.4035 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3136 -DE/DX = 0.0 ! ! A5 A(1,2,5) 125.283 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.4035 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.058 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.8232 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1188 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.058 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.8232 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1188 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0088 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9915 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -179.9897 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 0.01 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -180.0033 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0027 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.0017 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 180.0043 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 180.0016 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.0013 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0013 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -180.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083910 0.005941 -0.000209 2 6 0 -0.650299 1.277696 -0.000931 3 1 0 -0.554634 -0.883088 0.000163 4 1 0 -1.739498 1.169265 -0.000850 5 6 0 -0.091915 2.490686 -0.001637 6 1 0 -0.668006 3.404666 -0.002130 7 1 0 0.975212 2.661705 -0.001729 8 6 0 1.413577 -0.117041 0.000035 9 1 0 1.917017 -1.072964 0.000623 10 1 0 2.095285 0.721577 -0.000238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468477 0.000000 3 H 1.094583 2.162901 0.000000 4 H 2.162901 1.094583 2.369823 0.000000 5 C 2.490959 1.335342 3.405359 2.112033 0.000000 6 H 3.480907 2.127044 4.289253 2.478934 1.080389 7 H 2.801339 2.134892 3.860827 3.097906 1.080743 8 C 1.335342 2.490959 2.112033 3.405359 3.011104 9 H 2.127044 3.480907 2.478933 4.289253 4.090894 10 H 2.134892 2.801339 3.097906 3.860827 2.813111 6 7 8 9 10 6 H 0.000000 7 H 1.803374 0.000000 8 C 4.090894 2.813111 0.000000 9 H 5.170253 3.851591 1.080389 0.000000 10 H 3.851591 2.240237 1.080743 1.803374 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734239 0.579377 0.000038 2 6 0 -0.734239 0.579377 -0.000032 3 1 0 1.184911 1.576876 0.000116 4 1 0 -1.184911 1.576876 -0.000151 5 6 0 -1.505552 -0.510676 0.000031 6 1 0 -2.585127 -0.468731 -0.000050 7 1 0 -1.120119 -1.520352 0.000123 8 6 0 1.505552 -0.510676 -0.000015 9 1 0 2.585127 -0.468731 -0.000012 10 1 0 1.120119 -1.520352 -0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6980074 5.8650177 4.5700435 ********************************************************************** 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 -- -1.03441 -0.94031 -0.80967 -0.67673 -0.62057 Alpha occ. eigenvalues -- -0.55082 -0.52086 -0.45604 -0.43936 -0.43739 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07395 0.16133 0.18991 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21591 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113677 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113677 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862342 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323762 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848481 0.000000 0.000000 0.000000 8 C 0.000000 4.323762 0.000000 0.000000 9 H 0.000000 0.000000 0.851737 0.000000 10 H 0.000000 0.000000 0.000000 0.848481 Mulliken charges: 1 1 C -0.113677 2 C -0.113677 3 H 0.137658 4 H 0.137658 5 C -0.323762 6 H 0.148263 7 H 0.151519 8 C -0.323762 9 H 0.148263 10 H 0.151519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023981 2 C 0.023981 5 C -0.023981 8 C -0.023981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0720 Z= -0.0001 Tot= 0.0720 N-N= 7.070028111323D+01 E-N=-1.145161040911D+02 KE=-1.311494583662D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C4H6|CT1515|12-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.0839103007,0.0059406969,-0.0002090424|C,-0.65029894 36,1.2776958898,-0.0009312144|H,-0.5546337511,-0.8830884001,0.00016273 02|H,-1.7394977848,1.1692652707,-0.0008499355|C,-0.0919146581,2.490686 2956,-0.0016367785|H,-0.6680061723,3.4046658951,-0.0021296535|H,0.9752 11648,2.6617046248,-0.0017293149|C,1.4135773566,-0.1170409205,0.000034 6194|H,1.9170170649,-1.0729637451,0.0006231672|H,2.0952854698,0.721576 8529,-0.0002383076||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|RM SD=8.145e-009|RMSF=2.997e-005|Dipole=-0.0245484,-0.0141722,0.0000632|P G=C01 [X(C4H6)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:39:00 2017. 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=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0839103007,0.0059406969,-0.0002090424 C,0,-0.6502989436,1.2776958898,-0.0009312144 H,0,-0.5546337511,-0.8830884001,0.0001627302 H,0,-1.7394977848,1.1692652707,-0.0008499355 C,0,-0.0919146581,2.4906862956,-0.0016367785 H,0,-0.6680061723,3.4046658951,-0.0021296535 H,0,0.975211648,2.6617046248,-0.0017293149 C,0,1.4135773566,-0.1170409205,0.0000346194 H,0,1.9170170649,-1.0729637451,0.0006231672 H,0,2.0952854698,0.7215768529,-0.0002383076 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4685 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0804 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0807 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3136 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 125.283 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.4035 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.3136 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 125.283 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.4035 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 123.058 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 123.8232 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.1188 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.058 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.8232 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1188 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0088 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9915 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -179.9897 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) 0.01 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.9967 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 0.0027 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -0.0017 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -179.9957 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) -179.9984 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) -0.0013 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) 0.0013 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,7) 179.9985 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 0.083910 0.005941 -0.000209 2 6 0 -0.650299 1.277696 -0.000931 3 1 0 -0.554634 -0.883088 0.000163 4 1 0 -1.739498 1.169265 -0.000850 5 6 0 -0.091915 2.490686 -0.001637 6 1 0 -0.668006 3.404666 -0.002130 7 1 0 0.975212 2.661705 -0.001729 8 6 0 1.413577 -0.117041 0.000035 9 1 0 1.917017 -1.072964 0.000623 10 1 0 2.095285 0.721577 -0.000238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468477 0.000000 3 H 1.094583 2.162901 0.000000 4 H 2.162901 1.094583 2.369823 0.000000 5 C 2.490959 1.335342 3.405359 2.112033 0.000000 6 H 3.480907 2.127044 4.289253 2.478934 1.080389 7 H 2.801339 2.134892 3.860827 3.097906 1.080743 8 C 1.335342 2.490959 2.112033 3.405359 3.011104 9 H 2.127044 3.480907 2.478933 4.289253 4.090894 10 H 2.134892 2.801339 3.097906 3.860827 2.813111 6 7 8 9 10 6 H 0.000000 7 H 1.803374 0.000000 8 C 4.090894 2.813111 0.000000 9 H 5.170253 3.851591 1.080389 0.000000 10 H 3.851591 2.240237 1.080743 1.803374 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734239 0.579377 0.000038 2 6 0 -0.734239 0.579377 -0.000032 3 1 0 1.184911 1.576876 0.000116 4 1 0 -1.184911 1.576876 -0.000151 5 6 0 -1.505552 -0.510676 0.000031 6 1 0 -2.585127 -0.468731 -0.000050 7 1 0 -1.120119 -1.520352 0.000123 8 6 0 1.505552 -0.510676 -0.000015 9 1 0 2.585127 -0.468731 -0.000012 10 1 0 1.120119 -1.520352 -0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6980074 5.8650177 4.5700435 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 70.7002811132 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142485989E-01 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.26D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.94D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.26D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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 -- -1.03441 -0.94031 -0.80967 -0.67673 -0.62057 Alpha occ. eigenvalues -- -0.55082 -0.52086 -0.45604 -0.43936 -0.43739 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07395 0.16133 0.18991 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21591 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113677 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113677 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862342 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323762 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848481 0.000000 0.000000 0.000000 8 C 0.000000 4.323762 0.000000 0.000000 9 H 0.000000 0.000000 0.851737 0.000000 10 H 0.000000 0.000000 0.000000 0.848481 Mulliken charges: 1 1 C -0.113677 2 C -0.113677 3 H 0.137658 4 H 0.137658 5 C -0.323762 6 H 0.148263 7 H 0.151519 8 C -0.323762 9 H 0.148263 10 H 0.151519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023981 2 C 0.023981 5 C -0.023981 8 C -0.023981 APT charges: 1 1 C -0.088023 2 C -0.088023 3 H 0.148772 4 H 0.148772 5 C -0.417584 6 H 0.198338 7 H 0.158495 8 C -0.417584 9 H 0.198338 10 H 0.158495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060749 2 C 0.060749 5 C -0.060751 8 C -0.060751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0720 Z= -0.0001 Tot= 0.0720 N-N= 7.070028111323D+01 E-N=-1.145161040920D+02 KE=-1.311494583599D+01 Exact polarizability: 52.699 0.000 38.978 -0.001 0.000 6.697 Approx polarizability: 31.949 0.000 31.711 0.000 0.000 4.226 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 --- -82.3191 -0.0914 -0.0078 -0.0009 5.9786 7.5861 Low frequencies --- 13.0095 283.5247 479.2923 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6623960 1.5548801 6.0216580 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 -- -82.3183 283.5247 479.2922 Red. masses -- 1.5044 2.5507 1.1349 Frc consts -- 0.0060 0.1208 0.1536 IR Inten -- 0.0000 0.5846 7.9415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 0.07 2 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 0.07 3 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 -0.22 4 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 -0.54 7 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 0.39 8 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 -0.54 10 1 0.00 0.00 -0.46 -0.49 0.02 0.00 0.00 0.00 0.39 4 5 6 A A A Frequencies -- 559.2724 680.7751 910.4806 Red. masses -- 2.3531 1.3048 1.5083 Frc consts -- 0.4336 0.3563 0.7367 IR Inten -- 0.1815 0.0000 4.4397 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 2 6 0.13 -0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 3 1 0.04 0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 4 1 0.04 -0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 5 6 -0.08 -0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 6 1 -0.08 0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 7 1 -0.48 -0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 8 6 -0.08 0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 9 1 -0.08 -0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 10 1 -0.48 0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.5818 985.4920 1042.0836 Red. masses -- 1.1598 1.4442 1.3552 Frc consts -- 0.6007 0.8264 0.8671 IR Inten -- 40.5101 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 3 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 4 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 5 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 6 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 7 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 11 12 A A A Frequencies -- 1043.8831 1049.0229 1132.7422 Red. masses -- 1.5816 1.3259 1.7296 Frc consts -- 1.0154 0.8597 1.3076 IR Inten -- 28.3904 157.4816 0.2458 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.00 0.00 0.00 0.03 0.14 0.09 0.00 2 6 0.07 -0.08 0.00 0.00 0.00 0.03 -0.14 0.09 0.00 3 1 0.23 -0.01 0.00 0.00 0.00 0.05 0.57 -0.13 0.00 4 1 0.23 0.01 0.00 0.00 0.00 0.05 -0.57 -0.13 0.00 5 6 -0.12 0.04 0.00 0.00 0.00 -0.12 -0.02 -0.07 0.00 6 1 -0.09 -0.50 0.00 0.00 0.00 0.47 -0.04 0.02 0.00 7 1 0.37 0.17 0.00 0.00 0.00 0.51 -0.31 -0.15 0.00 8 6 -0.12 -0.04 0.00 0.00 0.00 -0.12 0.02 -0.07 0.00 9 1 -0.09 0.50 0.00 0.00 0.00 0.47 0.04 0.02 0.00 10 1 0.37 -0.17 0.00 0.00 0.00 0.51 0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.5430 1299.3757 1330.9066 Red. masses -- 1.1188 1.2653 1.1002 Frc consts -- 1.0607 1.2587 1.1482 IR Inten -- 0.5110 0.0099 10.2082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 -0.03 0.03 0.00 2 6 -0.04 0.02 0.00 0.08 -0.05 0.00 -0.03 -0.03 0.00 3 1 0.58 -0.28 0.00 0.52 -0.30 0.00 0.19 -0.07 0.00 4 1 0.58 0.28 0.00 -0.52 -0.30 0.00 0.19 0.07 0.00 5 6 0.01 -0.06 0.00 -0.02 0.05 0.00 -0.02 -0.04 0.00 6 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 7 1 -0.22 -0.14 0.00 0.30 0.16 0.00 0.45 0.14 0.00 8 6 0.01 0.06 0.00 0.02 0.05 0.00 -0.02 0.04 0.00 9 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 10 1 -0.22 0.14 0.00 -0.30 0.16 0.00 0.45 -0.14 0.00 16 17 18 A A A Frequencies -- 1351.5213 1774.3373 1778.0225 Red. masses -- 1.2895 9.0289 8.1727 Frc consts -- 1.3878 16.7478 15.2226 IR Inten -- 31.9904 0.2073 0.1431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 2 6 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 3 1 0.11 -0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 4 1 -0.11 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 5 6 0.02 0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 6 1 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 7 1 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 8 6 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 0.00 9 1 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 10 1 0.42 -0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 0.00 19 20 21 A A A Frequencies -- 2719.6476 2722.2457 2744.7341 Red. masses -- 1.0799 1.0849 1.0820 Frc consts -- 4.7059 4.7367 4.8024 IR Inten -- 31.9092 1.2421 48.0908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 2 6 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 3 1 0.16 0.36 0.00 0.13 0.28 0.00 0.24 0.54 0.00 4 1 0.16 -0.36 0.00 -0.13 0.28 0.00 0.24 -0.54 0.00 5 6 0.04 -0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 6 1 -0.39 -0.01 0.00 0.43 0.01 0.00 0.30 0.01 0.00 7 1 -0.13 0.42 0.00 0.14 -0.44 0.00 0.07 -0.24 0.00 8 6 0.04 0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 9 1 -0.39 0.01 0.00 -0.43 0.01 0.00 0.30 -0.01 0.00 10 1 -0.13 -0.42 0.00 -0.14 -0.44 0.00 0.07 0.24 0.00 22 23 24 A A A Frequencies -- 2754.2376 2782.6641 2789.2202 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8489 4.8142 4.8330 IR Inten -- 134.2829 141.8232 73.9379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.26 0.58 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 4 1 -0.26 0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 5 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 6 1 -0.22 0.00 0.00 0.50 -0.02 0.00 -0.51 0.02 0.00 7 1 -0.06 0.20 0.00 -0.18 0.46 0.00 0.17 -0.46 0.00 8 6 -0.03 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 9 1 0.22 0.00 0.00 0.50 0.02 0.00 0.51 0.02 0.00 10 1 0.06 0.20 0.00 -0.18 -0.46 0.00 -0.17 -0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.19396 307.71283 394.90679 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99335 0.28148 0.21933 Rotational constants (GHZ): 20.69801 5.86502 4.57004 1 imaginary frequencies ignored. Zero-point vibrational energy 205875.0 (Joules/Mol) 49.20530 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.93 689.59 804.67 979.48 1309.98 (Kelvin) 1348.97 1417.90 1499.32 1501.91 1509.31 1629.76 1825.15 1869.51 1914.88 1944.54 2552.87 2558.17 3912.96 3916.70 3949.06 3962.73 4003.63 4013.06 Zero-point correction= 0.078414 (Hartree/Particle) Thermal correction to Energy= 0.082530 Thermal correction to Enthalpy= 0.083474 Thermal correction to Gibbs Free Energy= 0.052309 Sum of electronic and zero-point Energies= 0.125328 Sum of electronic and thermal Energies= 0.129444 Sum of electronic and thermal Enthalpies= 0.130389 Sum of electronic and thermal Free Energies= 0.099224 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.788 14.152 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.011 8.190 3.833 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.869876D-24 -24.060543 -55.401447 Total V=0 0.101659D+13 12.007148 27.647479 Vib (Bot) 0.151160D-35 -35.820564 -82.479897 Vib (Bot) 1 0.676846D+00 -0.169510 -0.390311 Vib (Bot) 2 0.349157D+00 -0.456980 -1.052234 Vib (Bot) 3 0.278098D+00 -0.555802 -1.279781 Vib (V=0) 0.176655D+01 0.247126 0.569028 Vib (V=0) 1 0.134150D+01 0.127590 0.293788 Vib (V=0) 2 0.110984D+01 0.045262 0.104220 Vib (V=0) 3 0.107214D+01 0.030250 0.069652 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368476D+05 4.566410 10.514547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041318 0.000084018 -0.000000020 2 6 0.000093482 -0.000006141 -0.000000499 3 1 0.000021228 -0.000006236 -0.000001393 4 1 0.000005209 0.000021515 -0.000000468 5 6 -0.000034177 -0.000031397 0.000003661 6 1 -0.000016200 -0.000033128 -0.000001370 7 1 -0.000005444 -0.000025108 -0.000001578 8 6 -0.000044187 -0.000013890 0.000007216 9 1 -0.000036774 0.000002521 -0.000002610 10 1 -0.000024454 0.000007846 -0.000002939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093482 RMS 0.000029971 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104763 RMS 0.000033779 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 --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04661 0.04661 0.08555 0.08611 0.10517 Eigenvalues --- 0.10521 0.11163 0.11550 0.13748 0.16954 Eigenvalues --- 0.26846 0.26924 0.27685 0.27892 0.28077 Eigenvalues --- 0.28147 0.43019 0.77047 0.78337 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D4 D3 D2 D1 D8 1 -0.51729 -0.49949 -0.49949 -0.48170 -0.02238 D12 D7 D11 D9 D5 1 -0.02238 -0.01126 -0.01126 0.00754 0.00754 Angle between quadratic step and forces= 51.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026648 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77502 -0.00009 0.00000 -0.00026 -0.00026 2.77476 R2 2.06846 -0.00001 0.00000 0.00003 0.00003 2.06849 R3 2.52343 -0.00010 0.00000 -0.00009 -0.00009 2.52334 R4 2.06846 -0.00001 0.00000 0.00003 0.00003 2.06849 R5 2.52343 -0.00010 0.00000 -0.00009 -0.00009 2.52334 R6 2.04164 -0.00002 0.00000 -0.00006 -0.00006 2.04158 R7 2.04231 -0.00001 0.00000 -0.00003 -0.00003 2.04228 R8 2.04164 -0.00002 0.00000 -0.00006 -0.00006 2.04158 R9 2.04231 -0.00001 0.00000 -0.00003 -0.00003 2.04228 A1 1.99515 0.00001 0.00000 0.00012 0.00012 1.99527 A2 2.18660 0.00002 0.00000 0.00016 0.00016 2.18676 A3 2.10144 -0.00003 0.00000 -0.00028 -0.00028 2.10116 A4 1.99515 0.00001 0.00000 0.00012 0.00012 1.99527 A5 2.18660 0.00002 0.00000 0.00016 0.00016 2.18676 A6 2.10144 -0.00003 0.00000 -0.00028 -0.00028 2.10116 A7 2.14777 -0.00003 0.00000 -0.00026 -0.00026 2.14751 A8 2.16112 -0.00001 0.00000 -0.00013 -0.00013 2.16099 A9 1.97430 0.00004 0.00000 0.00039 0.00039 1.97469 A10 2.14777 -0.00003 0.00000 -0.00026 -0.00026 2.14751 A11 2.16112 -0.00001 0.00000 -0.00013 -0.00013 2.16099 A12 1.97430 0.00004 0.00000 0.00039 0.00039 1.97469 D1 0.00015 0.00000 0.00000 0.00016 0.00016 0.00032 D2 -3.14144 0.00000 0.00000 0.00018 0.00018 -3.14126 D3 -3.14141 0.00000 0.00000 0.00015 0.00015 -3.14126 D4 0.00017 0.00000 0.00000 0.00016 0.00016 0.00034 D5 3.14153 0.00000 0.00000 0.00005 0.00005 3.14159 D6 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D7 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D8 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D9 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D12 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-5.793401D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4685 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3353 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0807 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3136 -DE/DX = 0.0 ! ! A2 A(2,1,8) 125.283 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.4035 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3136 -DE/DX = 0.0 ! ! A5 A(1,2,5) 125.283 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.4035 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.058 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.8232 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1188 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.058 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.8232 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1188 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0088 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9915 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -179.9897 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 0.01 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.9967 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0027 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.0017 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.9957 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 180.0016 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.0013 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0013 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -180.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C4H6|CT1515|12-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.0839103007,0.0059406969,-0.0002090424|C,-0.650 2989436,1.2776958898,-0.0009312144|H,-0.5546337511,-0.8830884001,0.000 1627302|H,-1.7394977848,1.1692652707,-0.0008499355|C,-0.0919146581,2.4 906862956,-0.0016367785|H,-0.6680061723,3.4046658951,-0.0021296535|H,0 .975211648,2.6617046248,-0.0017293149|C,1.4135773566,-0.1170409205,0.0 000346194|H,1.9170170649,-1.0729637451,0.0006231672|H,2.0952854698,0.7 215768529,-0.0002383076||Version=EM64W-G09RevD.01|State=1-A|HF=0.04691 42|RMSD=8.151e-010|RMSF=2.997e-005|ZeroPoint=0.0784136|Thermal=0.08253 01|Dipole=-0.0245484,-0.0141722,0.0000632|DipoleDeriv=-0.1851599,-0.05 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WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:39:15 2017.