Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10016. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-butadiene-pm6. chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=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 -1.93168 -0.08872 -1.17403 H -1.72114 0.20554 -2.19972 C -2.67915 -1.13367 -0.72998 H -3.21076 -1.87706 -1.32223 C -1.93176 -0.08869 1.174 H -1.72127 0.20551 2.19972 C -2.67922 -1.13365 0.73002 H -3.21084 -1.87696 1.32243 H -1.54382 0.45411 -0.33749 H -1.54384 0.45412 0.33747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3593 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.07 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.089 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.46 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0876 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3593 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.4975 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.9965 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 109.5061 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 127.9886 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 109.0681 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 122.9433 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 128.4902 calculate D2E/DX2 analytically ! ! A8 A(6,5,10) 121.9991 calculate D2E/DX2 analytically ! ! A9 A(7,5,10) 109.5107 calculate D2E/DX2 analytically ! ! A10 A(3,7,5) 109.0622 calculate D2E/DX2 analytically ! ! A11 A(3,7,8) 122.9549 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 127.9829 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.005 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 179.988 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,7) -0.017 calculate D2E/DX2 analytically ! ! D5 D(1,3,7,5) -0.0017 calculate D2E/DX2 analytically ! ! D6 D(1,3,7,8) -179.9952 calculate D2E/DX2 analytically ! ! D7 D(4,3,7,5) 179.9936 calculate D2E/DX2 analytically ! ! D8 D(4,3,7,8) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(6,5,7,3) -179.9949 calculate D2E/DX2 analytically ! ! D10 D(6,5,7,8) -0.0018 calculate D2E/DX2 analytically ! ! D11 D(10,5,7,3) 0.0197 calculate D2E/DX2 analytically ! ! D12 D(10,5,7,8) -179.9872 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931678 -0.088716 -1.174033 2 1 0 -1.721136 0.205542 -2.199725 3 6 0 -2.679146 -1.133666 -0.729979 4 1 0 -3.210761 -1.877063 -1.322234 5 6 0 -1.931756 -0.088693 1.174001 6 1 0 -1.721270 0.205511 2.199715 7 6 0 -2.679225 -1.133654 0.730021 8 1 0 -3.210842 -1.876956 1.322425 9 1 0 -1.543820 0.454110 -0.337488 10 1 0 -1.543840 0.454119 0.337475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087640 0.000000 3 C 1.359343 2.207128 0.000000 4 H 2.203679 2.706698 1.089045 0.000000 5 C 2.348034 3.393076 2.296889 3.326456 0.000000 6 H 3.393084 4.399440 3.360659 4.354288 1.087635 7 C 2.296986 3.360773 1.460000 2.246539 1.359328 8 H 3.326615 4.354488 2.246674 2.644659 2.203628 9 H 1.070000 1.887101 1.990991 3.030310 1.652189 10 H 1.652193 2.555505 2.224733 3.311747 1.070000 6 7 8 9 10 6 H 0.000000 7 C 2.207044 0.000000 8 H 2.706498 1.089062 0.000000 9 H 2.555522 2.224795 3.311819 0.000000 10 H 1.887121 1.991034 3.030336 0.674963 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 1.174082 -0.591820 -0.000042 2 1 0 2.199800 -0.953570 -0.000071 3 6 0 0.729938 0.692917 0.000011 4 1 0 1.322128 1.606881 -0.000040 5 6 0 -1.173952 -0.591959 -0.000045 6 1 0 -2.199640 -0.953778 -0.000129 7 6 0 -0.730062 0.692850 0.000033 8 1 0 -1.322531 1.606654 -0.000001 9 1 0 0.337585 -1.259032 0.000246 10 1 0 -0.337378 -1.259076 0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7701605 8.5114326 5.6459295 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 73.5314283491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.253007121073 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0192 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.33D-02 Max=1.18D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.57D-03 Max=1.98D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=4.26D-04 Max=2.36D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=6.88D-05 Max=3.70D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=1.45D-05 Max=8.37D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=2.35D-06 Max=9.26D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=3.59D-07 Max=1.73D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 20 RMS=4.91D-08 Max=2.19D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=5.62D-09 Max=2.52D-08 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 -- -1.14673 -0.87976 -0.85634 -0.65193 -0.64654 Alpha occ. eigenvalues -- -0.57788 -0.49994 -0.46478 -0.43951 -0.37758 Alpha occ. eigenvalues -- -0.34486 Alpha virt. eigenvalues -- 0.00629 0.06624 0.15250 0.15995 0.20714 Alpha virt. eigenvalues -- 0.20845 0.21853 0.22379 0.22870 0.23278 Alpha virt. eigenvalues -- 0.29631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.435386 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837984 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.104112 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851838 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.435376 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837993 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.104146 0.000000 0.000000 0.000000 8 H 0.000000 0.851826 0.000000 0.000000 9 H 0.000000 0.000000 0.770671 0.000000 10 H 0.000000 0.000000 0.000000 0.770667 Mulliken charges: 1 1 C -0.435386 2 H 0.162016 3 C -0.104112 4 H 0.148162 5 C -0.435376 6 H 0.162007 7 C -0.104146 8 H 0.148174 9 H 0.229329 10 H 0.229333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044042 3 C 0.044050 5 C -0.044036 7 C 0.044028 APT charges: 1 1 C -0.435386 2 H 0.162016 3 C -0.104112 4 H 0.148162 5 C -0.435376 6 H 0.162007 7 C -0.104146 8 H 0.148174 9 H 0.229329 10 H 0.229333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044042 3 C 0.044050 5 C -0.044036 7 C 0.044028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0062 Z= 0.0006 Tot= 0.0063 N-N= 7.353142834908D+01 E-N=-1.195825764114D+02 KE=-1.320257081950D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 28.928 -0.002 37.319 0.000 0.002 4.208 Calling FoFJK, ICntrl= 100147 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 -0.045832612 -0.064076642 -0.124372749 2 1 -0.002574919 -0.003607455 0.008913073 3 6 0.003724697 0.005192217 -0.030523255 4 1 0.003300502 0.004612390 0.003539091 5 6 -0.045829570 -0.064060726 0.124396423 6 1 -0.002570122 -0.003596880 -0.008909806 7 6 0.003734465 0.005200837 0.030514318 8 1 0.003300985 0.004612880 -0.003559131 9 1 0.041383549 0.057858594 -0.317143845 10 1 0.041363025 0.057864784 0.317145881 ------------------------------------------------------------------- Cartesian Forces: Max 0.317145881 RMS 0.092532331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.050108929 RMS 0.347625914 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 --- -1.94374 -1.68036 -0.30081 -0.20682 -0.12207 Eigenvalues --- 0.07530 0.07989 0.08941 0.09304 0.10624 Eigenvalues --- 0.10902 0.18035 0.18561 0.23891 0.25672 Eigenvalues --- 0.26257 0.26270 0.27515 0.29638 0.37534 Eigenvalues --- 0.43715 0.61021 0.80665 19.87068 RFO step: Lambda=-1.94373882D+00 EMin=-1.94373882D+00 I= 1 Eig= -1.94D+00 Dot1= -1.64D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.68D+00 Dot1= 4.15D-06 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -3.01D-01 Dot1= -9.58D-06 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 1.54D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.23D-01. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19279536 RMS(Int)= 0.02633325 Iteration 2 RMS(Cart)= 0.03629446 RMS(Int)= 0.00263090 Iteration 3 RMS(Cart)= 0.00120272 RMS(Int)= 0.00242827 Iteration 4 RMS(Cart)= 0.00000507 RMS(Int)= 0.00242826 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00242826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 -0.00988 0.00000 -0.00014 -0.00014 2.05520 R2 2.56879 0.12990 0.00000 -0.06306 -0.06306 2.50573 R3 2.02201 -0.20360 0.00000 -0.06947 -0.06947 1.95254 R4 2.05800 -0.00668 0.00000 -0.00021 -0.00021 2.05779 R5 2.75900 0.45959 0.00000 -0.00001 -0.00001 2.75899 R6 2.05533 -0.00987 0.00000 0.00015 0.00015 2.05548 R7 2.56876 0.12991 0.00000 0.06305 0.06305 2.63181 R8 2.02201 -0.20359 0.00000 0.06948 0.06948 2.09149 R9 2.05803 -0.00670 0.00000 0.00021 0.00021 2.05824 A1 2.24270 -0.17243 0.00000 0.05565 0.04821 2.29092 A2 2.12924 -0.16993 0.00000 0.05691 0.04919 2.17843 A3 1.91124 0.34236 0.00000 -0.11251 -0.12006 1.79118 A4 2.23382 -0.52515 0.00000 0.03374 0.03352 2.26734 A5 1.90360 1.05007 0.00000 -0.06469 -0.06491 1.83869 A6 2.14577 -0.52492 0.00000 0.03095 0.03074 2.17650 A7 2.24258 -0.17242 0.00000 -0.05567 -0.05805 2.18453 A8 2.12929 -0.16994 0.00000 -0.05691 -0.05931 2.06997 A9 1.91132 0.34235 0.00000 0.11256 0.11018 2.02150 A10 1.90349 1.05011 0.00000 0.06471 0.06374 1.96723 A11 2.14597 -0.52495 0.00000 -0.03095 -0.03194 2.11403 A12 2.23372 -0.52516 0.00000 -0.03375 -0.03470 2.19902 D1 0.00009 -0.00001 0.00000 0.04005 0.04087 0.04096 D2 3.14159 -0.00004 0.00000 0.00217 0.00289 -3.13871 D3 3.14138 -0.00006 0.00000 0.26664 0.26593 -2.87587 D4 -0.00030 -0.00008 0.00000 0.22877 0.22795 0.22765 D5 -0.00003 -0.00001 0.00000 0.23006 0.23010 0.23007 D6 -3.14151 0.00002 0.00000 0.15304 0.15287 -2.98864 D7 3.14148 -0.00004 0.00000 0.19449 0.19466 -2.94704 D8 0.00000 0.00000 0.00000 0.11747 0.11743 0.11743 D9 -3.14150 0.00003 0.00000 -0.04527 -0.04501 3.09668 D10 -0.00003 0.00001 0.00000 0.03672 0.03672 0.03669 D11 0.00034 0.00009 0.00000 0.08559 0.08559 0.08594 D12 -3.14137 0.00007 0.00000 0.16758 0.16732 -2.97405 Item Value Threshold Converged? Maximum Force 1.050109 0.000450 NO RMS Force 0.347626 0.000300 NO Maximum Displacement 0.764919 0.001800 NO RMS Displacement 0.213251 0.001200 NO Predicted change in Energy=-3.261281D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924980 -0.153949 -1.183470 2 1 0 -1.701823 0.212992 -2.182644 3 6 0 -2.732493 -1.119543 -0.766627 4 1 0 -3.350420 -1.809404 -1.339374 5 6 0 -1.954545 -0.000217 1.178454 6 1 0 -1.785704 0.217775 2.230638 7 6 0 -2.602998 -1.130763 0.687570 8 1 0 -3.050946 -1.922472 1.286598 9 1 0 -1.362307 0.049332 -0.341057 10 1 0 -1.707256 0.776783 0.430089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087563 0.000000 3 C 1.325974 2.200689 0.000000 4 H 2.190141 2.742091 1.088936 0.000000 5 C 2.367106 3.377323 2.375171 3.400159 0.000000 6 H 3.437107 4.414081 3.415908 4.393492 1.087712 7 C 2.216904 3.294832 1.459994 2.264442 1.392692 8 H 3.239862 4.291384 2.227519 2.645410 2.215593 9 H 1.033240 1.879761 1.850619 2.898988 1.631599 10 H 1.875430 2.672876 2.465622 3.538270 1.106766 6 7 8 9 10 6 H 0.000000 7 C 2.206260 0.000000 8 H 2.659456 1.089172 0.000000 9 H 2.611752 1.997501 3.064110 0.000000 10 H 1.886960 2.123059 3.134500 1.114828 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 1.108093 -0.654295 -0.042417 2 1 0 2.057243 -1.184040 -0.006658 3 6 0 0.822380 0.636183 0.063611 4 1 0 1.486234 1.491390 0.180655 5 6 0 -1.253331 -0.518220 0.048997 6 1 0 -2.328212 -0.683204 0.026007 7 6 0 -0.629678 0.722091 -0.061808 8 1 0 -1.130947 1.684772 -0.152754 9 1 0 0.222664 -1.053449 -0.394946 10 1 0 -0.591763 -1.370017 0.297394 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9053287 8.3462792 5.6435410 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 73.2032775419 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998927 -0.003304 0.000641 0.046181 Ang= -5.31 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) = 0.152105790978 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0116 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 -0.004501137 -0.027759927 -0.112701111 2 1 -0.005642253 -0.001225125 0.008732587 3 6 -0.023539222 -0.024260250 -0.012752795 4 1 -0.000816031 0.006575259 0.005353644 5 6 -0.055239082 -0.047920944 0.065566999 6 1 0.001421397 -0.004102239 -0.009161755 7 6 0.002043015 0.024488637 0.048792183 8 1 0.006336187 0.003719985 -0.001366875 9 1 0.080888468 0.032058924 -0.043729003 10 1 -0.000951342 0.038425680 0.051266127 ------------------------------------------------------------------- Cartesian Forces: Max 0.112701111 RMS 0.037129703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.315506969 RMS 0.100619529 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 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -34.87868 -1.56715 -0.31252 -0.20436 -0.11597 Eigenvalues --- 0.05422 0.07757 0.08005 0.09041 0.09290 Eigenvalues --- 0.10824 0.10925 0.18052 0.21025 0.23893 Eigenvalues --- 0.25644 0.26259 0.26282 0.27947 0.29645 Eigenvalues --- 0.38089 0.44448 0.62541 0.81084 RFO step: Lambda=-3.48865518D+01 EMin=-3.48786817D+01 I= 1 Eig= -3.49D+01 Dot1= 3.14D-01 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.57D+00 Dot1= 4.55D-02 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -3.13D-01 Dot1= 7.76D-04 I= 3 Stepn= 1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 3.61D-01. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.82D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.34724447 RMS(Int)= 0.04521743 Iteration 2 RMS(Cart)= 0.14947769 RMS(Int)= 0.00613075 Iteration 3 RMS(Cart)= 0.00935055 RMS(Int)= 0.00008393 Iteration 4 RMS(Cart)= 0.00003900 RMS(Int)= 0.00007968 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05520 -0.00959 0.00000 0.00013 0.00013 2.05532 R2 2.50573 0.09175 0.00000 0.05647 0.05647 2.56220 R3 1.95254 0.01470 0.00000 -0.01563 -0.01563 1.93691 R4 2.05779 -0.00652 0.00000 0.00049 0.00049 2.05828 R5 2.75899 0.15025 0.00000 0.10920 0.10920 2.86819 R6 2.05548 -0.00946 0.00000 -0.00059 -0.00059 2.05489 R7 2.63181 0.00141 0.00000 -0.00108 -0.00108 2.63072 R8 2.09149 -0.00790 0.00000 -0.13830 -0.13830 1.95318 R9 2.05824 -0.00606 0.00000 -0.00044 -0.00044 2.05780 A1 2.29092 -0.05762 0.00000 -0.10477 -0.10487 2.18605 A2 2.17843 -0.05764 0.00000 -0.10484 -0.10494 2.07349 A3 1.79118 0.10993 0.00000 0.19877 0.19867 1.98985 A4 2.26734 -0.15761 0.00000 -0.16832 -0.16837 2.09897 A5 1.83869 0.31551 0.00000 0.33425 0.33420 2.17289 A6 2.17650 -0.15811 0.00000 -0.16530 -0.16535 2.01115 A7 2.18453 -0.04162 0.00000 0.00093 0.00084 2.18537 A8 2.06997 -0.04087 0.00000 0.00343 0.00334 2.07331 A9 2.02150 0.08087 0.00000 -0.00155 -0.00164 2.01986 A10 1.96723 0.27493 0.00000 0.23550 0.23554 2.20277 A11 2.11403 -0.13250 0.00000 -0.12411 -0.12408 1.98996 A12 2.19902 -0.14329 0.00000 -0.11243 -0.11239 2.08663 D1 0.04096 0.01257 0.00000 -0.00146 -0.00132 0.03963 D2 -3.13871 0.00520 0.00000 0.01566 0.01555 -3.12316 D3 -2.87587 0.04063 0.00000 0.05518 0.05529 -2.82058 D4 0.22765 0.03326 0.00000 0.07229 0.07216 0.29981 D5 0.23007 0.05181 0.00000 0.00163 0.00156 0.23163 D6 -2.98864 0.03503 0.00000 -0.01616 -0.01634 -3.00498 D7 -2.94704 0.04414 0.00000 0.01666 0.01684 -2.93021 D8 0.11743 0.02736 0.00000 -0.00113 -0.00106 0.11637 D9 3.09668 -0.00264 0.00000 -0.02399 -0.02394 3.07273 D10 0.03669 0.01315 0.00000 -0.00571 -0.00576 0.03093 D11 0.08594 0.01428 0.00000 -0.04976 -0.04971 0.03622 D12 -2.97405 0.03007 0.00000 -0.03148 -0.03153 -3.00558 Item Value Threshold Converged? Maximum Force 0.315507 0.000450 NO RMS Force 0.100620 0.000300 NO Maximum Displacement 1.383835 0.001800 NO RMS Displacement 0.479234 0.001200 NO Predicted change in Energy=-5.154540D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896381 -0.169663 -1.552163 2 1 0 -1.930490 -0.147810 -2.639038 3 6 0 -2.610041 -1.010602 -0.763579 4 1 0 -3.256997 -1.764829 -1.209604 5 6 0 -2.016849 -0.018684 1.560694 6 1 0 -2.047889 -0.005905 2.647578 7 6 0 -2.566389 -1.010931 0.753573 8 1 0 -3.100575 -1.841685 1.212136 9 1 0 -1.114116 0.287898 -1.073351 10 1 0 -1.633745 0.802745 1.063932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087630 0.000000 3 C 1.355859 2.173372 0.000000 4 H 2.124424 2.533309 1.089196 0.000000 5 C 3.118844 4.202605 2.595770 3.501648 0.000000 6 H 4.205662 5.289823 3.600197 4.408357 1.087402 7 C 2.544221 3.557971 1.517779 2.213451 1.392118 8 H 3.447766 4.366904 2.198811 2.428003 2.149253 9 H 1.024969 1.818705 2.004957 2.970554 2.801270 10 H 2.803303 3.834528 2.753394 3.794252 1.033579 6 7 8 9 10 6 H 0.000000 7 C 2.205941 0.000000 8 H 2.557095 1.088939 0.000000 9 H 3.847540 2.670899 3.701972 0.000000 10 H 1.825749 2.062902 3.027633 2.258996 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 1.541333 -0.539638 -0.004326 2 1 0 2.624793 -0.563485 0.087792 3 6 0 0.776285 0.578722 0.043887 4 1 0 1.241609 1.558043 0.147584 5 6 0 -1.577195 -0.516287 0.033409 6 1 0 -2.663896 -0.482267 0.014295 7 6 0 -0.737626 0.589904 -0.063839 8 1 0 -1.169219 1.586813 -0.139259 9 1 0 1.060636 -1.357353 -0.392702 10 1 0 -1.110708 -1.417955 0.227503 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5072999 5.5013287 4.3632583 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 70.1579352566 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999261 0.009767 0.013360 -0.034692 Ang= 4.41 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) = 0.638483609214E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0049 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 -0.019250804 -0.044419944 0.010375054 2 1 -0.002666561 0.001976420 0.007253387 3 6 0.007011997 0.012260297 0.016139368 4 1 -0.004906198 0.002836924 0.003557154 5 6 -0.039037856 -0.059443140 -0.038348357 6 1 0.000987644 -0.003072815 -0.008989189 7 6 0.015670970 0.036908774 0.009606139 8 1 0.003693793 -0.001376748 -0.001333694 9 1 0.022966817 0.031258035 0.004506304 10 1 0.015530199 0.023072197 -0.002766167 ------------------------------------------------------------------- Cartesian Forces: Max 0.059443140 RMS 0.021340442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066052851 RMS 0.017354708 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 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -1.91172 -0.31781 -0.20424 -0.11596 0.05236 Eigenvalues --- 0.07728 0.08004 0.09024 0.09295 0.10788 Eigenvalues --- 0.10904 0.18047 0.20692 0.23857 0.25630 Eigenvalues --- 0.26207 0.26260 0.27862 0.29510 0.37954 Eigenvalues --- 0.41927 0.61891 0.74369 1.18041 RFO step: Lambda=-1.91172185D+00 EMin=-1.91172147D+00 I= 1 Eig= -1.91D+00 Dot1= 5.14D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -3.18D-01 Dot1= -5.23D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -2.04D-01 Dot1= -1.83D-03 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 7.57D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.45D-03. Quartic linear search produced a step of -0.16402. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.23691764 RMS(Int)= 0.02983229 Iteration 2 RMS(Cart)= 0.03391416 RMS(Int)= 0.00143536 Iteration 3 RMS(Cart)= 0.00085358 RMS(Int)= 0.00125131 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00125131 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05532 -0.00713 -0.00002 0.00073 0.00071 2.05603 R2 2.56220 -0.01926 -0.00926 0.09199 0.08273 2.64493 R3 1.93691 0.03359 0.00256 0.14171 0.14428 2.08119 R4 2.05828 -0.00051 -0.00008 0.00071 0.00063 2.05891 R5 2.86819 -0.04190 -0.01791 -0.03271 -0.05062 2.81757 R6 2.05489 -0.00905 0.00010 -0.00038 -0.00029 2.05460 R7 2.63072 -0.06605 0.00018 -0.11055 -0.11037 2.52035 R8 1.95318 0.02542 0.02268 -0.09477 -0.07209 1.88109 R9 2.05780 -0.00132 0.00007 -0.00031 -0.00024 2.05756 A1 2.18605 -0.00975 0.01720 -0.08416 -0.06731 2.11874 A2 2.07349 -0.00944 0.01721 -0.08695 -0.07010 2.00339 A3 1.98985 0.02309 -0.03258 0.18148 0.14854 2.13839 A4 2.09897 0.00457 0.02762 -0.02169 0.00451 2.10347 A5 2.17289 -0.00166 -0.05481 0.03692 -0.01932 2.15357 A6 2.01115 -0.00289 0.02712 -0.01692 0.00876 2.01992 A7 2.18537 -0.01001 -0.00014 0.09856 0.09467 2.28004 A8 2.07331 -0.00553 -0.00055 0.10095 0.09646 2.16978 A9 2.01986 0.01604 0.00027 -0.21331 -0.21687 1.80299 A10 2.20277 -0.00749 -0.03863 -0.17826 -0.21694 1.98583 A11 1.98996 0.00285 0.02035 0.08464 0.10496 2.09492 A12 2.08663 0.00481 0.01843 0.09191 0.11028 2.19692 D1 0.03963 0.00340 0.00022 0.01751 0.01768 0.05731 D2 -3.12316 0.00482 -0.00255 -0.08353 -0.08596 3.07407 D3 -2.82058 -0.01153 -0.00907 -0.01544 -0.02463 -2.84522 D4 0.29981 -0.01011 -0.01184 -0.11648 -0.12827 0.17154 D5 0.23163 -0.00168 -0.00026 0.17664 0.17630 0.40793 D6 -3.00498 0.00074 0.00268 0.16234 0.16514 -2.83984 D7 -2.93021 -0.00023 -0.00276 0.08007 0.07719 -2.85302 D8 0.11637 0.00218 0.00017 0.06577 0.06603 0.18240 D9 3.07273 0.00322 0.00393 0.00822 0.01251 3.08524 D10 0.03093 0.00083 0.00094 0.02470 0.02619 0.05712 D11 0.03622 -0.00225 0.00815 0.15983 0.16743 0.20365 D12 -3.00558 -0.00464 0.00517 0.17630 0.18112 -2.82446 Item Value Threshold Converged? Maximum Force 0.066053 0.000450 NO RMS Force 0.017355 0.000300 NO Maximum Displacement 0.663770 0.001800 NO RMS Displacement 0.245538 0.001200 NO Predicted change in Energy=-2.779129D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815026 -0.129940 -1.407569 2 1 0 -1.856862 -0.091080 -2.494076 3 6 0 -2.669497 -0.961293 -0.674280 4 1 0 -3.362433 -1.630071 -1.183841 5 6 0 -2.023909 -0.077833 1.425293 6 1 0 -1.872754 0.119083 2.483824 7 6 0 -2.595216 -1.112396 0.807173 8 1 0 -3.075531 -1.960090 1.293203 9 1 0 -0.928803 0.348791 -0.962232 10 1 0 -1.973442 0.615363 0.712680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088006 0.000000 3 C 1.399636 2.174695 0.000000 4 H 2.166775 2.520308 1.089530 0.000000 5 C 2.841031 3.922950 2.367593 3.317932 0.000000 6 H 3.899780 4.982360 3.431565 4.327869 1.087250 7 C 2.545388 3.533624 1.490991 2.195620 1.333711 8 H 3.497498 4.395661 2.243536 2.515347 2.160151 9 H 1.101318 1.844269 2.197556 3.144449 2.661116 10 H 2.253004 3.285717 2.212238 3.250855 0.995432 6 7 8 9 10 6 H 0.000000 7 C 2.202192 0.000000 8 H 2.680898 1.088813 0.000000 9 H 3.580379 2.835982 3.876385 0.000000 10 H 1.842114 1.838663 2.860868 1.991899 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 1.473045 -0.496035 -0.044567 2 1 0 2.554629 -0.425891 0.050371 3 6 0 0.654389 0.630761 0.093681 4 1 0 1.091568 1.616758 0.247825 5 6 0 -1.364191 -0.605832 0.052867 6 1 0 -2.402378 -0.926796 0.017339 7 6 0 -0.822404 0.602004 -0.109568 8 1 0 -1.368840 1.530375 -0.267833 9 1 0 1.107139 -1.445663 -0.465544 10 1 0 -0.627149 -1.134171 0.463367 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8621652 6.3476912 4.8290808 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 71.1663639681 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999213 0.008520 -0.004140 -0.038524 Ang= 4.55 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) = 0.821516881773E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0063 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 -0.027691112 -0.052972258 0.028287415 2 1 -0.002277257 0.003134520 0.007729355 3 6 0.040479928 0.019317744 -0.030293276 4 1 -0.002668475 0.006408314 0.000365012 5 6 -0.021794844 -0.025910280 0.037278818 6 1 0.002272728 -0.004565969 -0.009210132 7 6 -0.010366297 -0.014186079 -0.011855885 8 1 0.006897013 -0.002069518 -0.004665742 9 1 -0.014629196 0.000830702 -0.004512304 10 1 0.029777512 0.070012825 -0.013123262 ------------------------------------------------------------------- Cartesian Forces: Max 0.070012825 RMS 0.023658098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072841326 RMS 0.025511159 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 2 4 3 ITU= 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76779. Iteration 1 RMS(Cart)= 0.17570802 RMS(Int)= 0.01701741 Iteration 2 RMS(Cart)= 0.02442873 RMS(Int)= 0.00046106 Iteration 3 RMS(Cart)= 0.00053989 RMS(Int)= 0.00022456 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00022456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 -0.00752 -0.00055 0.00000 -0.00055 2.05549 R2 2.64493 -0.07284 -0.06352 0.00000 -0.06352 2.58141 R3 2.08119 -0.01324 -0.11077 0.00000 -0.11077 1.97041 R4 2.05891 -0.00241 -0.00048 0.00000 -0.00048 2.05843 R5 2.81757 -0.00359 0.03887 0.00000 0.03887 2.85643 R6 2.05460 -0.00948 0.00022 0.00000 0.00022 2.05482 R7 2.52035 0.04199 0.08474 0.00000 0.08474 2.60509 R8 1.88109 0.05966 0.05535 0.00000 0.05535 1.93644 R9 2.05756 -0.00351 0.00018 0.00000 0.00018 2.05774 A1 2.11874 0.00037 0.05168 0.00000 0.05174 2.17048 A2 2.00339 -0.00046 0.05382 0.00000 0.05389 2.05728 A3 2.13839 0.00213 -0.11405 0.00000 -0.11398 2.02440 A4 2.10347 -0.00722 -0.00346 0.00000 -0.00320 2.10027 A5 2.15357 0.01212 0.01483 0.00000 0.01509 2.16866 A6 2.01992 -0.00459 -0.00673 0.00000 -0.00647 2.01345 A7 2.28004 -0.02963 -0.07268 0.00000 -0.07199 2.20805 A8 2.16978 -0.02920 -0.07406 0.00000 -0.07337 2.09641 A9 1.80299 0.06296 0.16651 0.00000 0.16720 1.97019 A10 1.98583 0.05246 0.16656 0.00000 0.16657 2.15240 A11 2.09492 -0.02914 -0.08059 0.00000 -0.08059 2.01433 A12 2.19692 -0.02277 -0.08467 0.00000 -0.08467 2.11225 D1 0.05731 0.00239 -0.01357 0.00000 -0.01357 0.04374 D2 3.07407 0.00515 0.06600 0.00000 0.06598 3.14005 D3 -2.84522 -0.00812 0.01891 0.00000 0.01893 -2.82629 D4 0.17154 -0.00537 0.09848 0.00000 0.09848 0.27002 D5 0.40793 -0.00117 -0.13536 0.00000 -0.13535 0.27258 D6 -2.83984 0.00290 -0.12679 0.00000 -0.12681 -2.96666 D7 -2.85302 0.00122 -0.05927 0.00000 -0.05924 -2.91226 D8 0.18240 0.00529 -0.05070 0.00000 -0.05071 0.13169 D9 3.08524 0.00902 -0.00960 0.00000 -0.00963 3.07561 D10 0.05712 0.00471 -0.02011 0.00000 -0.02017 0.03696 D11 0.20365 -0.00725 -0.12855 0.00000 -0.12849 0.07516 D12 -2.82446 -0.01156 -0.13906 0.00000 -0.13903 -2.96350 Item Value Threshold Converged? Maximum Force 0.072841 0.000450 NO RMS Force 0.025511 0.000300 NO Maximum Displacement 0.504638 0.001800 NO RMS Displacement 0.188436 0.001200 NO Predicted change in Energy=-3.738085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877659 -0.159258 -1.517541 2 1 0 -1.910642 -0.132946 -2.604440 3 6 0 -2.624999 -1.001089 -0.743702 4 1 0 -3.281808 -1.736411 -1.206759 5 6 0 -2.018411 -0.033718 1.530274 6 1 0 -2.005776 0.021718 2.616153 7 6 0 -2.575881 -1.036960 0.766633 8 1 0 -3.098462 -1.871558 1.231476 9 1 0 -1.073435 0.304563 -1.042869 10 1 0 -1.706399 0.766194 0.970952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087717 0.000000 3 C 1.366025 2.174011 0.000000 4 H 2.134392 2.530752 1.089274 0.000000 5 C 3.053645 4.137308 2.544548 3.462179 0.000000 6 H 4.139637 5.223750 3.566258 4.397036 1.087366 7 C 2.544666 3.553015 1.511559 2.209488 1.378555 8 H 3.461131 4.375836 2.209799 2.448851 2.152544 9 H 1.042698 1.825057 2.049775 3.011535 2.761970 10 H 2.660524 3.692370 2.628146 3.672515 1.024721 6 7 8 9 10 6 H 0.000000 7 C 2.206024 0.000000 8 H 2.587622 1.088910 0.000000 9 H 3.786516 2.707642 3.742844 0.000000 10 H 1.830453 2.012240 2.993902 2.160838 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 1.523209 -0.532974 -0.013631 2 1 0 2.607073 -0.539711 0.077599 3 6 0 0.750637 0.591439 0.056008 4 1 0 1.213488 1.570692 0.171546 5 6 0 -1.530027 -0.536791 0.036195 6 1 0 -2.616048 -0.583927 0.009701 7 6 0 -0.755391 0.598299 -0.073002 8 1 0 -1.211934 1.582480 -0.166174 9 1 0 1.061993 -1.380499 -0.408855 10 1 0 -0.985140 -1.368871 0.282760 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0238815 5.6911791 4.4654006 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 70.3690392316 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001216 -0.000787 -0.007692 Ang= 0.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999489 -0.007395 0.003282 0.030937 Ang= -3.67 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) = 0.623155299405E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0048 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 -0.021152362 -0.046994602 0.017151266 2 1 -0.002582258 0.002223626 0.007405106 3 6 0.015920997 0.016456090 0.006121994 4 1 -0.004423802 0.003731535 0.002806696 5 6 -0.037790002 -0.054041828 -0.023495269 6 1 0.001292103 -0.003444683 -0.009106302 7 6 0.010779999 0.028636366 0.003473170 8 1 0.004522011 -0.001504275 -0.002104852 9 1 0.013638430 0.023301737 0.001946194 10 1 0.019794884 0.031636033 -0.004198004 ------------------------------------------------------------------- Cartesian Forces: Max 0.054041828 RMS 0.019778162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045952006 RMS 0.015377319 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 2 4 3 5 ITU= 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.36568 -0.20928 -0.11589 0.03684 0.07722 Eigenvalues --- 0.07981 0.08950 0.09290 0.10586 0.10806 Eigenvalues --- 0.15739 0.18875 0.23440 0.24444 0.25679 Eigenvalues --- 0.26227 0.26641 0.28973 0.29542 0.38152 Eigenvalues --- 0.41601 0.61599 0.82156 0.98123 RFO step: Lambda=-3.65794417D-01 EMin=-3.65680540D-01 I= 1 Eig= -3.66D-01 Dot1= -3.77D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -2.09D-01 Dot1= -3.37D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -1.16D-01 Dot1= 8.94D-03 I= 3 Stepn= 1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 1.61D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.79D-04. Quartic linear search produced a step of -0.00776. Iteration 1 RMS(Cart)= 0.14536644 RMS(Int)= 0.03364013 Iteration 2 RMS(Cart)= 0.03690183 RMS(Int)= 0.00332725 Iteration 3 RMS(Cart)= 0.00192361 RMS(Int)= 0.00267365 Iteration 4 RMS(Cart)= 0.00000592 RMS(Int)= 0.00267365 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00267365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05549 -0.00727 0.00000 0.00268 0.00268 2.05817 R2 2.58141 -0.03377 -0.00015 -0.04159 -0.04174 2.53967 R3 1.97041 0.02177 -0.00026 -0.00571 -0.00597 1.96444 R4 2.05843 -0.00104 0.00000 0.00157 0.00157 2.06000 R5 2.85643 -0.03548 0.00009 -0.00141 -0.00132 2.85512 R6 2.05482 -0.00925 0.00000 0.00574 0.00574 2.06056 R7 2.60509 -0.04595 0.00020 0.01741 0.01761 2.62270 R8 1.93644 0.03301 0.00013 0.08473 0.08486 2.02130 R9 2.05774 -0.00192 0.00000 0.00354 0.00354 2.06128 A1 2.17048 -0.00716 0.00012 0.02607 0.01773 2.18821 A2 2.05728 -0.00709 0.00013 0.01624 0.00790 2.06517 A3 2.02440 0.01764 -0.00027 0.01379 0.00506 2.02946 A4 2.10027 0.00260 -0.00001 -0.00276 -0.00534 2.09493 A5 2.16866 0.00009 0.00003 0.00311 0.00061 2.16927 A6 2.01345 -0.00262 -0.00002 -0.00534 -0.00792 2.00553 A7 2.20805 -0.01334 -0.00018 -0.08480 -0.08560 2.12245 A8 2.09641 -0.00955 -0.00018 -0.10080 -0.10162 1.99480 A9 1.97019 0.02387 0.00039 0.17578 0.17555 2.14574 A10 2.15240 0.00180 0.00039 0.09926 0.09963 2.25203 A11 2.01433 -0.00230 -0.00019 -0.04487 -0.04508 1.96926 A12 2.11225 0.00074 -0.00020 -0.05340 -0.05362 2.05863 D1 0.04374 0.00300 -0.00003 0.00092 0.00092 0.04466 D2 3.14005 0.00485 0.00015 -0.13882 -0.13850 3.00155 D3 -2.82629 -0.01076 0.00004 -0.24190 -0.24202 -3.06830 D4 0.27002 -0.00891 0.00023 -0.38164 -0.38144 -0.11142 D5 0.27258 -0.00187 -0.00032 0.14000 0.13951 0.41209 D6 -2.96666 0.00084 -0.00030 0.14779 0.14741 -2.81925 D7 -2.91226 0.00002 -0.00014 0.00659 0.00654 -2.90572 D8 0.13169 0.00273 -0.00012 0.01438 0.01443 0.14612 D9 3.07561 0.00415 -0.00002 0.02055 0.02055 3.09616 D10 0.03696 0.00144 -0.00005 0.01122 0.01127 0.04822 D11 0.07516 -0.00358 -0.00030 0.10672 0.10633 0.18149 D12 -2.96350 -0.00628 -0.00033 0.09739 0.09705 -2.86645 Item Value Threshold Converged? Maximum Force 0.045952 0.000450 NO RMS Force 0.015377 0.000300 NO Maximum Displacement 0.503997 0.001800 NO RMS Displacement 0.162770 0.001200 NO Predicted change in Energy=-7.232031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853852 -0.254877 -1.591257 2 1 0 -1.834552 -0.325750 -2.677914 3 6 0 -2.657300 -0.963193 -0.779515 4 1 0 -3.333950 -1.709052 -1.196844 5 6 0 -1.992526 -0.024022 1.571221 6 1 0 -2.015462 -0.138589 2.655345 7 6 0 -2.547603 -0.975805 0.727307 8 1 0 -3.053393 -1.828933 1.181347 9 1 0 -1.184974 0.391544 -1.127168 10 1 0 -1.699860 0.949212 1.237656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089137 0.000000 3 C 1.343936 2.164987 0.000000 4 H 2.112079 2.520970 1.090103 0.000000 5 C 3.173923 4.262762 2.617236 3.507267 0.000000 6 H 4.251267 5.339608 3.590292 4.363957 1.090402 7 C 2.525226 3.539286 1.510863 2.204166 1.387873 8 H 3.406447 4.317294 2.179765 2.397681 2.129588 9 H 1.039537 1.827916 2.030744 3.005904 2.847128 10 H 3.078359 4.120116 2.939892 3.957702 1.069628 6 7 8 9 10 6 H 0.000000 7 C 2.168279 0.000000 8 H 2.471282 1.090782 0.000000 9 H 3.908728 2.676841 3.708201 0.000000 10 H 1.814596 2.164443 3.090844 2.483645 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 1.562479 -0.530779 -0.054067 2 1 0 2.651603 -0.535373 -0.051134 3 6 0 0.788585 0.556295 0.105684 4 1 0 1.245378 1.540397 0.211544 5 6 0 -1.610324 -0.486499 0.017688 6 1 0 -2.683994 -0.333155 -0.094979 7 6 0 -0.711532 0.567057 -0.073869 8 1 0 -1.113370 1.570871 -0.217702 9 1 0 1.065878 -1.429400 -0.216873 10 1 0 -1.340742 -1.449782 0.396525 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2426090 5.3415425 4.3080323 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 69.9641641551 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.001278 0.002771 0.015518 Ang= -1.81 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) = 0.582082784467E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0045 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 -0.019434349 -0.017206951 0.007248366 2 1 -0.001874671 0.001793780 0.007236097 3 6 0.015486730 -0.003973756 0.019350970 4 1 -0.004387424 0.002159238 0.003252790 5 6 -0.038985077 -0.038689719 -0.037853747 6 1 0.003206275 -0.001569790 -0.007697604 7 6 0.012340877 0.041844709 0.011557583 8 1 0.005101945 -0.003104054 -0.001108077 9 1 0.020001017 0.019374294 0.000274072 10 1 0.008544677 -0.000627750 -0.002260451 ------------------------------------------------------------------- Cartesian Forces: Max 0.041844709 RMS 0.017223398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068004688 RMS 0.015363583 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.22881 -0.10695 0.03022 0.05137 0.07769 Eigenvalues --- 0.08139 0.09054 0.09258 0.10629 0.11140 Eigenvalues --- 0.16392 0.18899 0.24079 0.25198 0.25696 Eigenvalues --- 0.26230 0.26972 0.29540 0.30882 0.38478 Eigenvalues --- 0.41936 0.64791 0.83705 1.00038 RFO step: Lambda=-2.29500600D-01 EMin=-2.28806107D-01 I= 1 Eig= -2.29D-01 Dot1= 7.23D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.07D-01 Dot1= 1.25D-02 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.97D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.05D-03. Quartic linear search produced a step of -0.29071. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11683018 RMS(Int)= 0.03452505 Iteration 2 RMS(Cart)= 0.03329377 RMS(Int)= 0.00326956 Iteration 3 RMS(Cart)= 0.00190413 RMS(Int)= 0.00279203 Iteration 4 RMS(Cart)= 0.00000588 RMS(Int)= 0.00279202 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00279202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 -0.00737 -0.00078 0.00719 0.00641 2.06458 R2 2.53967 -0.00761 0.01213 -0.01944 -0.00731 2.53236 R3 1.96444 0.02504 0.00174 0.13989 0.14163 2.10607 R4 2.06000 0.00000 -0.00046 0.00147 0.00101 2.06101 R5 2.85512 -0.03796 0.00038 -0.04727 -0.04689 2.80823 R6 2.06056 -0.00756 -0.00167 0.00791 0.00625 2.06681 R7 2.62270 -0.06800 -0.00512 -0.04886 -0.05398 2.56872 R8 2.02130 0.00247 -0.02467 0.10579 0.08112 2.10243 R9 2.06128 -0.00040 -0.00103 0.00131 0.00028 2.06156 A1 2.18821 -0.00842 -0.00515 -0.06266 -0.06671 2.12150 A2 2.06517 -0.00772 -0.00230 -0.09364 -0.09483 1.97035 A3 2.02946 0.01620 -0.00147 0.15552 0.15515 2.18461 A4 2.09493 0.00505 0.00155 0.00682 0.00910 2.10403 A5 2.16927 -0.00216 -0.00018 -0.02923 -0.02869 2.14058 A6 2.00553 -0.00222 0.00230 0.01878 0.02180 2.02733 A7 2.12245 -0.00043 0.02488 -0.01657 -0.00034 2.12211 A8 1.99480 0.00083 0.02954 -0.05084 -0.02996 1.96483 A9 2.14574 0.00146 -0.05103 0.10992 0.05023 2.19597 A10 2.25203 -0.01393 -0.02896 -0.06859 -0.10052 2.15151 A11 1.96926 0.00611 0.01310 0.03386 0.04397 2.01323 A12 2.05863 0.00800 0.01559 0.02471 0.03728 2.09591 D1 0.04466 -0.00030 -0.00027 0.01194 0.01164 0.05631 D2 3.00155 0.00411 0.04026 -0.01068 0.02950 3.03105 D3 -3.06830 -0.00276 0.07036 0.04594 0.11638 -2.95192 D4 -0.11142 0.00165 0.11089 0.02332 0.13424 0.02282 D5 0.41209 -0.00387 -0.04056 0.18123 0.14051 0.55260 D6 -2.81925 -0.00068 -0.04285 0.04600 0.00335 -2.81590 D7 -2.90572 0.00104 -0.00190 0.15882 0.15671 -2.74901 D8 0.14612 0.00423 -0.00420 0.02359 0.01955 0.16567 D9 3.09616 0.00486 -0.00597 -0.13526 -0.14121 2.95495 D10 0.04822 0.00168 -0.00328 0.00578 0.00231 0.05054 D11 0.18149 -0.00555 -0.03091 -0.36434 -0.39505 -0.21356 D12 -2.86645 -0.00873 -0.02821 -0.22330 -0.25153 -3.11798 Item Value Threshold Converged? Maximum Force 0.068005 0.000450 NO RMS Force 0.015364 0.000300 NO Maximum Displacement 0.308719 0.001800 NO RMS Displacement 0.125297 0.001200 NO Predicted change in Energy=-5.506158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871823 -0.219432 -1.504699 2 1 0 -1.930323 -0.250385 -2.595221 3 6 0 -2.668164 -0.976876 -0.737950 4 1 0 -3.362730 -1.685583 -1.190502 5 6 0 -2.074072 -0.024210 1.500794 6 1 0 -2.135503 -0.049693 2.592478 7 6 0 -2.518557 -1.058030 0.738320 8 1 0 -2.992333 -1.920613 1.209077 9 1 0 -1.021606 0.398156 -1.133500 10 1 0 -1.598361 0.907200 1.121380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092529 0.000000 3 C 1.340069 2.126418 0.000000 4 H 2.114503 2.466742 1.090638 0.000000 5 C 3.018610 4.104773 2.504494 3.415241 0.000000 6 H 4.109160 5.195632 3.497877 4.300367 1.093708 7 C 2.480453 3.480058 1.486049 2.197000 1.359307 8 H 3.393249 4.288380 2.187839 2.439347 2.127121 9 H 1.114482 1.839293 2.181358 3.134657 2.868028 10 H 2.870604 3.906830 2.855053 3.896193 1.112556 6 7 8 9 10 6 H 0.000000 7 C 2.145081 0.000000 8 H 2.479576 1.090928 0.000000 9 H 3.914620 2.804469 3.840328 0.000000 10 H 1.835292 2.203548 3.153946 2.382489 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 1.500031 -0.516087 -0.043206 2 1 0 2.588199 -0.475471 0.045442 3 6 0 0.742311 0.577906 0.114350 4 1 0 1.203113 1.551613 0.284785 5 6 0 -1.516402 -0.503204 0.070685 6 1 0 -2.607213 -0.427645 0.045803 7 6 0 -0.722712 0.581038 -0.134724 8 1 0 -1.169110 1.565295 -0.283355 9 1 0 1.129940 -1.509025 -0.388427 10 1 0 -1.164299 -1.542684 0.253127 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1164566 5.7819964 4.5591535 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 70.3113778327 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.000175 -0.001072 -0.011017 Ang= -1.27 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) = 0.524878431067E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0040 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 0.009785551 -0.002632259 -0.001193853 2 1 -0.000742842 0.004148528 0.006020017 3 6 0.024648352 -0.002997454 0.009490422 4 1 -0.004723136 0.003754095 0.002656712 5 6 -0.000086343 -0.014161656 -0.012071741 6 1 0.002861003 -0.000436499 -0.007451710 7 6 -0.009215431 0.037089701 0.004744258 8 1 0.004383607 -0.001911084 -0.001239083 9 1 -0.016901403 -0.007158414 -0.003884334 10 1 -0.010009358 -0.015694957 0.002929313 ------------------------------------------------------------------- Cartesian Forces: Max 0.037089701 RMS 0.010851924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034713218 RMS 0.008809323 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09667 0.02817 0.04099 0.07155 0.07781 Eigenvalues --- 0.08630 0.09207 0.10293 0.11109 0.11174 Eigenvalues --- 0.16614 0.19050 0.24713 0.25663 0.25978 Eigenvalues --- 0.26294 0.27086 0.30326 0.32865 0.38831 Eigenvalues --- 0.42475 0.65524 0.88215 1.00133 RFO step: Lambda=-9.66717194D-02 EMin=-9.66708983D-02 I= 1 Eig= -9.67D-02 Dot1= 1.65D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.65D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.46D-03. Quartic linear search produced a step of -0.27472. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08003266 RMS(Int)= 0.03340306 Iteration 2 RMS(Cart)= 0.02609293 RMS(Int)= 0.00225394 Iteration 3 RMS(Cart)= 0.00166040 RMS(Int)= 0.00184343 Iteration 4 RMS(Cart)= 0.00000432 RMS(Int)= 0.00184342 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00184342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06458 -0.00609 -0.00176 0.01154 0.00978 2.07436 R2 2.53236 -0.00840 0.00201 -0.04044 -0.03843 2.49393 R3 2.10607 -0.01815 -0.03891 0.10100 0.06210 2.16816 R4 2.06101 -0.00053 -0.00028 0.00124 0.00097 2.06197 R5 2.80823 -0.01448 0.01288 -0.02870 -0.01582 2.79241 R6 2.06681 -0.00759 -0.00172 0.01201 0.01029 2.07710 R7 2.56872 -0.03471 0.01483 -0.02652 -0.01169 2.55703 R8 2.10243 -0.01842 -0.02229 0.12588 0.10360 2.20602 R9 2.06156 -0.00093 -0.00008 0.00165 0.00158 2.06313 A1 2.12150 0.00410 0.01833 -0.04493 -0.02697 2.09453 A2 1.97035 0.00012 0.02605 -0.10131 -0.07563 1.89471 A3 2.18461 -0.00352 -0.04262 0.13502 0.09203 2.27664 A4 2.10403 0.00042 -0.00250 0.00847 0.00521 2.10924 A5 2.14058 0.00486 0.00788 -0.02188 -0.01475 2.12583 A6 2.02733 -0.00454 -0.00599 0.02415 0.01742 2.04475 A7 2.12211 0.00305 0.00009 -0.05796 -0.06339 2.05872 A8 1.96483 0.00208 0.00823 -0.11629 -0.11366 1.85117 A9 2.19597 -0.00514 -0.01380 0.17824 0.15897 2.35494 A10 2.15151 0.00239 0.02761 -0.00364 0.02165 2.17316 A11 2.01323 -0.00120 -0.01208 0.02244 0.00806 2.02129 A12 2.09591 0.00003 -0.01024 0.00260 -0.01001 2.08590 D1 0.05631 0.00071 -0.00320 -0.00516 -0.00824 0.04806 D2 3.03105 0.00567 -0.00810 0.07616 0.06800 3.09905 D3 -2.95192 -0.00627 -0.03197 0.11352 0.08161 -2.87032 D4 0.02282 -0.00131 -0.03688 0.19484 0.15785 0.18067 D5 0.55260 -0.00524 -0.03860 -0.18499 -0.22414 0.32847 D6 -2.81590 0.00078 -0.00092 -0.07825 -0.07886 -2.89475 D7 -2.74901 -0.00008 -0.04305 -0.10817 -0.15153 -2.90054 D8 0.16567 0.00593 -0.00537 -0.00142 -0.00625 0.15942 D9 2.95495 0.00527 0.03879 0.10882 0.14771 3.10266 D10 0.05054 -0.00088 -0.00064 -0.00515 -0.00502 0.04551 D11 -0.21356 0.00477 0.10853 0.30457 0.41234 0.19877 D12 -3.11798 -0.00138 0.06910 0.19060 0.25961 -2.85837 Item Value Threshold Converged? Maximum Force 0.034713 0.000450 NO RMS Force 0.008809 0.000300 NO Maximum Displacement 0.264489 0.001800 NO RMS Displacement 0.098591 0.001200 NO Predicted change in Energy=-1.845692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888655 -0.231156 -1.485135 2 1 0 -1.945861 -0.275236 -2.580462 3 6 0 -2.658123 -1.013543 -0.752007 4 1 0 -3.323841 -1.740755 -1.219542 5 6 0 -2.022200 -0.040598 1.468181 6 1 0 -2.052658 -0.142886 2.562142 7 6 0 -2.576266 -1.025073 0.723358 8 1 0 -3.070468 -1.862161 1.220342 9 1 0 -0.979708 0.404782 -1.192227 10 1 0 -1.655692 1.047161 1.255527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097705 0.000000 3 C 1.319731 2.096584 0.000000 4 H 2.099807 2.428720 1.091149 0.000000 5 C 2.962469 4.056155 2.506044 3.436372 0.000000 6 H 4.051560 5.145415 3.479686 4.297699 1.099155 7 C 2.445518 3.445997 1.477679 2.201347 1.353123 8 H 3.372902 4.269566 2.186399 2.456007 2.116219 9 H 1.147343 1.822930 2.241098 3.177898 2.891872 10 H 3.033084 4.067893 3.046566 4.084258 1.167378 6 7 8 9 10 6 H 0.000000 7 C 2.105598 0.000000 8 H 2.406713 1.091762 0.000000 9 H 3.942899 2.874535 3.915457 0.000000 10 H 1.811363 2.329124 3.235272 2.619372 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 1.462744 -0.532204 -0.029113 2 1 0 2.557125 -0.503157 0.051162 3 6 0 0.763192 0.581586 0.079455 4 1 0 1.260484 1.544742 0.204500 5 6 0 -1.498955 -0.495568 0.027626 6 1 0 -2.584738 -0.355071 -0.069716 7 6 0 -0.706338 0.596313 -0.074820 8 1 0 -1.160685 1.580316 -0.206164 9 1 0 1.150858 -1.574429 -0.393653 10 1 0 -1.346904 -1.593157 0.394982 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7528274 5.9020497 4.5911304 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 70.2639715978 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000005 0.000797 0.008005 Ang= 0.92 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) = 0.623344719812E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0048 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 0.039728260 0.014926650 -0.026321841 2 1 -0.000406437 0.004234398 0.005188244 3 6 0.003178293 -0.004970105 0.024725756 4 1 -0.004968394 0.002972272 0.002828254 5 6 -0.011965699 0.016912708 0.005543259 6 1 0.003882731 0.000294661 -0.006100656 7 6 0.007994746 0.029141227 0.001302853 8 1 0.004799104 -0.002509148 -0.001255905 9 1 -0.032544497 -0.014644611 0.000399198 10 1 -0.009698106 -0.046358053 -0.006309161 ------------------------------------------------------------------- Cartesian Forces: Max 0.046358053 RMS 0.016574506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045091823 RMS 0.013358881 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 ITU= 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01959758 RMS(Int)= 0.00017144 Iteration 2 RMS(Cart)= 0.00023112 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07436 -0.00533 0.00000 -0.00591 -0.00591 2.06846 R2 2.49393 0.01815 0.00000 0.02012 0.02012 2.51405 R3 2.16816 -0.03380 0.00000 -0.03748 -0.03748 2.13069 R4 2.06197 -0.00016 0.00000 -0.00018 -0.00018 2.06179 R5 2.79241 -0.00707 0.00000 -0.00783 -0.00783 2.78457 R6 2.07710 -0.00621 0.00000 -0.00688 -0.00688 2.07022 R7 2.55703 -0.03227 0.00000 -0.03578 -0.03578 2.52125 R8 2.20602 -0.04509 0.00000 -0.05000 -0.05000 2.15602 R9 2.06313 -0.00082 0.00000 -0.00091 -0.00091 2.06222 A1 2.09453 0.00935 0.00000 0.01037 0.01037 2.10490 A2 1.89471 0.00450 0.00000 0.00499 0.00499 1.89970 A3 2.27664 -0.01255 0.00000 -0.01392 -0.01393 2.26271 A4 2.10924 -0.00038 0.00000 -0.00042 -0.00042 2.10882 A5 2.12583 0.00736 0.00000 0.00817 0.00816 2.13399 A6 2.04475 -0.00675 0.00000 -0.00748 -0.00748 2.03727 A7 2.05872 0.01213 0.00000 0.01345 0.01345 2.07217 A8 1.85117 0.00908 0.00000 0.01007 0.01007 1.86124 A9 2.35494 -0.02020 0.00000 -0.02240 -0.02240 2.33255 A10 2.17316 -0.00023 0.00000 -0.00026 -0.00026 2.17290 A11 2.02129 -0.00078 0.00000 -0.00086 -0.00087 2.02042 A12 2.08590 0.00120 0.00000 0.00133 0.00133 2.08723 D1 0.04806 0.00118 0.00000 0.00131 0.00131 0.04937 D2 3.09905 0.00409 0.00000 0.00453 0.00454 3.10359 D3 -2.87032 -0.00802 0.00000 -0.00890 -0.00890 -2.87922 D4 0.18067 -0.00512 0.00000 -0.00567 -0.00567 0.17500 D5 0.32847 -0.00265 0.00000 -0.00294 -0.00294 0.32553 D6 -2.89475 0.00013 0.00000 0.00015 0.00015 -2.89460 D7 -2.90054 0.00043 0.00000 0.00048 0.00048 -2.90007 D8 0.15942 0.00322 0.00000 0.00357 0.00356 0.16299 D9 3.10266 0.00381 0.00000 0.00423 0.00423 3.10688 D10 0.04551 0.00102 0.00000 0.00113 0.00113 0.04664 D11 0.19877 -0.00472 0.00000 -0.00523 -0.00523 0.19354 D12 -2.85837 -0.00751 0.00000 -0.00833 -0.00833 -2.86670 Item Value Threshold Converged? Maximum Force 0.045092 0.000450 NO RMS Force 0.013359 0.000300 NO Maximum Displacement 0.071391 0.001800 NO RMS Displacement 0.019544 0.001200 NO Predicted change in Energy=-4.922508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880314 -0.223714 -1.488460 2 1 0 -1.936186 -0.263723 -2.580881 3 6 0 -2.652921 -1.008077 -0.741626 4 1 0 -3.321811 -1.736430 -1.202589 5 6 0 -2.027588 -0.048198 1.464256 6 1 0 -2.050033 -0.137828 2.555865 7 6 0 -2.574823 -1.018336 0.729801 8 1 0 -3.069919 -1.855193 1.225225 9 1 0 -0.990906 0.402650 -1.191975 10 1 0 -1.668971 1.009383 1.230562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094580 0.000000 3 C 1.330379 2.109652 0.000000 4 H 2.109015 2.447143 1.091054 0.000000 5 C 2.961592 4.051905 2.485623 3.411334 0.000000 6 H 4.048796 5.139550 3.463272 4.277724 1.095513 7 C 2.456511 3.455128 1.473533 2.192665 1.334188 8 H 3.382450 4.278383 2.181740 2.443734 2.099719 9 H 1.127511 1.807393 2.226041 3.163683 2.886786 10 H 2.993038 4.027319 2.987946 4.023877 1.140919 6 7 8 9 10 6 H 0.000000 7 C 2.094089 0.000000 8 H 2.400024 1.091281 0.000000 9 H 3.931942 2.867266 3.906789 0.000000 10 H 1.793803 2.276614 3.188805 2.587775 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 1.473795 -0.523356 -0.029466 2 1 0 2.564649 -0.485127 0.052280 3 6 0 0.747355 0.586066 0.077201 4 1 0 1.226536 1.558294 0.201926 5 6 0 -1.487153 -0.501552 0.028335 6 1 0 -2.572589 -0.389151 -0.068313 7 6 0 -0.718445 0.584158 -0.073553 8 1 0 -1.182892 1.562738 -0.206085 9 1 0 1.170792 -1.550480 -0.382294 10 1 0 -1.299807 -1.568171 0.387388 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0119828 5.9208071 4.6145724 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 70.4362159326 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000840 -0.000113 -0.005324 Ang= 0.62 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) = 0.570141402879E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0044 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 0.025674035 0.003156924 -0.017181190 2 1 -0.001269380 0.003155242 0.004489907 3 6 0.009011578 0.001530655 0.011909215 4 1 -0.004498544 0.003263098 0.001893416 5 6 -0.004741630 0.026242541 0.016777891 6 1 0.003672490 0.000077709 -0.003353977 7 6 -0.000806085 0.011262131 -0.008994456 8 1 0.003861275 -0.004069573 -0.001238971 9 1 -0.025472213 -0.009866188 0.001952801 10 1 -0.005431525 -0.034752539 -0.006254637 ------------------------------------------------------------------- Cartesian Forces: Max 0.034752539 RMS 0.012303153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032640170 RMS 0.009095431 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 7 ITU= 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82932. Iteration 1 RMS(Cart)= 0.06810140 RMS(Int)= 0.02535917 Iteration 2 RMS(Cart)= 0.02459415 RMS(Int)= 0.00104611 Iteration 3 RMS(Cart)= 0.00108794 RMS(Int)= 0.00034257 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00034257 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06846 -0.00453 -0.00322 0.00000 -0.00322 2.06524 R2 2.51405 0.00331 0.01519 0.00000 0.01519 2.52924 R3 2.13069 -0.02506 -0.02042 0.00000 -0.02042 2.11027 R4 2.06179 -0.00022 -0.00065 0.00000 -0.00065 2.06114 R5 2.78457 -0.00323 0.01961 0.00000 0.01961 2.80419 R6 2.07022 -0.00342 -0.00283 0.00000 -0.00283 2.06739 R7 2.52125 -0.00485 0.03937 0.00000 0.03937 2.56062 R8 2.15602 -0.03264 -0.04445 0.00000 -0.04445 2.11157 R9 2.06222 0.00081 -0.00055 0.00000 -0.00055 2.06167 A1 2.10490 0.00711 0.01377 0.00000 0.01384 2.11874 A2 1.89970 0.00500 0.05859 0.00000 0.05866 1.95837 A3 2.26271 -0.01091 -0.06477 0.00000 -0.06470 2.19802 A4 2.10882 -0.00080 -0.00398 0.00000 -0.00386 2.10497 A5 2.13399 0.00600 0.00546 0.00000 0.00558 2.13957 A6 2.03727 -0.00498 -0.00824 0.00000 -0.00812 2.02914 A7 2.07217 0.01083 0.04141 0.00000 0.04243 2.11460 A8 1.86124 0.00773 0.08591 0.00000 0.08693 1.94817 A9 2.33255 -0.01750 -0.11327 0.00000 -0.11224 2.22030 A10 2.17290 0.00057 -0.01774 0.00000 -0.01727 2.15563 A11 2.02042 -0.00203 -0.00597 0.00000 -0.00550 2.01492 A12 2.08723 0.00164 0.00720 0.00000 0.00768 2.09491 D1 0.04937 0.00105 0.00575 0.00000 0.00575 0.05512 D2 3.10359 0.00386 -0.06016 0.00000 -0.06016 3.04343 D3 -2.87922 -0.00774 -0.06030 0.00000 -0.06029 -2.93951 D4 0.17500 -0.00494 -0.12621 0.00000 -0.12620 0.04880 D5 0.32553 -0.00250 0.18832 0.00000 0.18840 0.51393 D6 -2.89460 0.00024 0.06527 0.00000 0.06521 -2.82939 D7 -2.90007 0.00036 0.12527 0.00000 0.12533 -2.77473 D8 0.16299 0.00310 0.00223 0.00000 0.00215 0.16513 D9 3.10688 0.00372 -0.12600 0.00000 -0.12598 2.98090 D10 0.04664 0.00103 0.00323 0.00000 0.00320 0.04984 D11 0.19354 -0.00487 -0.33762 0.00000 -0.33759 -0.14405 D12 -2.86670 -0.00756 -0.20839 0.00000 -0.20841 -3.07511 Item Value Threshold Converged? Maximum Force 0.032640 0.000450 NO RMS Force 0.009095 0.000300 NO Maximum Displacement 0.180469 0.001800 NO RMS Displacement 0.074290 0.001200 NO Predicted change in Energy=-5.234496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873345 -0.220130 -1.501066 2 1 0 -1.931468 -0.251261 -2.591954 3 6 0 -2.666856 -0.981882 -0.738551 4 1 0 -3.358228 -1.692478 -1.193199 5 6 0 -2.064253 -0.029605 1.494876 6 1 0 -2.116706 -0.064869 2.587065 7 6 0 -2.529094 -1.052363 0.737271 8 1 0 -3.007343 -1.910213 1.212274 9 1 0 -1.014806 0.396900 -1.141600 10 1 0 -1.611373 0.926435 1.135062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092879 0.000000 3 C 1.338415 2.123607 0.000000 4 H 2.113639 2.463589 1.090709 0.000000 5 C 3.008058 4.094990 2.501632 3.415446 0.000000 6 H 4.098309 5.185681 3.493322 4.298940 1.094016 7 C 2.476443 3.476012 1.483913 2.196343 1.355020 8 H 3.391835 4.287398 2.187109 2.440661 2.122728 9 H 1.116706 1.834096 2.189238 3.140031 2.869539 10 H 2.886591 3.921744 2.875090 3.915482 1.117397 6 7 8 9 10 6 H 0.000000 7 C 2.137041 0.000000 8 H 2.467505 1.090989 0.000000 9 H 3.915400 2.814888 3.851454 0.000000 10 H 1.829304 2.217226 3.162478 2.412362 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 1.494964 -0.517562 -0.041283 2 1 0 2.583631 -0.478185 0.046117 3 6 0 0.743355 0.579758 0.108133 4 1 0 1.207874 1.553057 0.271097 5 6 0 -1.511247 -0.503249 0.063126 6 1 0 -2.601724 -0.423708 0.025646 7 6 0 -0.722265 0.582347 -0.124135 8 1 0 -1.172031 1.565559 -0.269943 9 1 0 1.135312 -1.515949 -0.388998 10 1 0 -1.181902 -1.548535 0.281038 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0830288 5.8087823 4.5687441 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 70.3324585538 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 0.000018 0.000388 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000661 -0.000694 -0.002296 Ang= -0.29 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) = 0.522764872117E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0040 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 0.012511415 -0.001759842 -0.003824870 2 1 -0.000832650 0.003980528 0.005782424 3 6 0.021987299 -0.002149549 0.010053343 4 1 -0.004679753 0.003693235 0.002521307 5 6 -0.001503132 -0.007201021 -0.007939647 6 1 0.002970553 -0.000368137 -0.006870488 7 6 -0.007032469 0.033059939 0.002621569 8 1 0.004377704 -0.002247592 -0.001254590 9 1 -0.018468062 -0.007621796 -0.002973133 10 1 -0.009330905 -0.019385766 0.001884086 ------------------------------------------------------------------- Cartesian Forces: Max 0.033059939 RMS 0.010129301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030270036 RMS 0.008483819 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 9 7 10 ITU= 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02003 0.03174 0.04434 0.07657 0.07788 Eigenvalues --- 0.08797 0.09226 0.10825 0.11226 0.14798 Eigenvalues --- 0.16618 0.19123 0.25206 0.25715 0.26115 Eigenvalues --- 0.26583 0.27197 0.31192 0.32989 0.39571 Eigenvalues --- 0.41440 0.67335 0.81577 1.01121 RFO step: Lambda=-7.20416964D-03 EMin= 2.00324080D-02 Quartic linear search produced a step of 0.00211. Iteration 1 RMS(Cart)= 0.04568974 RMS(Int)= 0.00186418 Iteration 2 RMS(Cart)= 0.00290034 RMS(Int)= 0.00036855 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00036853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06524 -0.00584 0.00000 -0.02537 -0.02537 2.03987 R2 2.52924 -0.00652 -0.00001 0.00200 0.00200 2.53123 R3 2.11027 -0.01937 0.00001 -0.06773 -0.06772 2.04255 R4 2.06114 -0.00049 0.00000 0.00100 0.00100 2.06214 R5 2.80419 -0.01266 -0.00001 -0.00267 -0.00268 2.80151 R6 2.06739 -0.00699 0.00000 -0.02388 -0.02388 2.04351 R7 2.56062 -0.03027 -0.00002 -0.04304 -0.04305 2.51756 R8 2.11157 -0.02097 0.00002 -0.06167 -0.06165 2.04992 R9 2.06167 -0.00070 0.00000 0.00243 0.00243 2.06410 A1 2.11874 0.00465 -0.00001 0.03583 0.03501 2.15375 A2 1.95837 0.00098 -0.00003 0.01490 0.01406 1.97242 A3 2.19802 -0.00483 0.00003 -0.04179 -0.04258 2.15544 A4 2.10497 0.00022 0.00000 0.00607 0.00589 2.11086 A5 2.13957 0.00501 0.00000 0.03389 0.03368 2.17325 A6 2.02914 -0.00460 0.00000 -0.03524 -0.03547 1.99368 A7 2.11460 0.00446 -0.00002 0.02376 0.02375 2.13835 A8 1.94817 0.00321 -0.00004 0.00300 0.00296 1.95114 A9 2.22030 -0.00764 0.00005 -0.02679 -0.02674 2.19356 A10 2.15563 0.00194 0.00001 0.02297 0.02228 2.17791 A11 2.01492 -0.00132 0.00000 -0.02019 -0.02092 1.99399 A12 2.09491 0.00035 0.00000 0.00921 0.00855 2.10346 D1 0.05512 0.00079 0.00000 0.00604 0.00585 0.06096 D2 3.04343 0.00538 0.00003 0.04083 0.04108 3.08451 D3 -2.93951 -0.00655 0.00003 -0.07647 -0.07667 -3.01618 D4 0.04880 -0.00195 0.00005 -0.04168 -0.04143 0.00737 D5 0.51393 -0.00478 -0.00008 -0.09419 -0.09382 0.42011 D6 -2.82939 0.00070 -0.00003 -0.02611 -0.02618 -2.85557 D7 -2.77473 -0.00001 -0.00005 -0.05773 -0.05775 -2.83248 D8 0.16513 0.00546 0.00000 0.01035 0.00989 0.17503 D9 2.98090 0.00508 0.00005 0.06928 0.06961 3.05052 D10 0.04984 -0.00046 0.00000 0.00133 0.00106 0.05089 D11 -0.14405 0.00298 0.00015 0.07145 0.07187 -0.07218 D12 -3.07511 -0.00257 0.00009 0.00350 0.00331 -3.07180 Item Value Threshold Converged? Maximum Force 0.030270 0.000450 NO RMS Force 0.008484 0.000300 NO Maximum Displacement 0.136296 0.001800 NO RMS Displacement 0.045247 0.001200 NO Predicted change in Energy=-3.787021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861222 -0.226197 -1.522297 2 1 0 -1.905402 -0.250331 -2.600578 3 6 0 -2.638219 -0.981981 -0.735374 4 1 0 -3.327436 -1.712392 -1.162315 5 6 0 -2.059612 -0.040705 1.501893 6 1 0 -2.088449 -0.071584 2.582444 7 6 0 -2.551131 -1.019976 0.744072 8 1 0 -3.049151 -1.878113 1.200846 9 1 0 -1.086931 0.427175 -1.145656 10 1 0 -1.605922 0.874639 1.137142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079455 0.000000 3 C 1.339471 2.133382 0.000000 4 H 2.118525 2.495676 1.091237 0.000000 5 C 3.036362 4.110716 2.495225 3.391153 0.000000 6 H 4.113933 5.189333 3.484105 4.272068 1.081377 7 C 2.498497 3.492277 1.482494 2.171728 1.332237 8 H 3.399340 4.290531 2.172755 2.385255 2.108526 9 H 1.080870 1.801585 2.135544 3.098046 2.859114 10 H 2.889573 3.914817 2.831782 3.865726 1.084773 6 7 8 9 10 6 H 0.000000 7 C 2.119702 0.000000 8 H 2.468868 1.092276 0.000000 9 H 3.892368 2.794494 3.830239 0.000000 10 H 1.793619 2.153483 3.108795 2.383430 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 1.520101 -0.505015 -0.041418 2 1 0 2.595696 -0.470866 0.043140 3 6 0 0.735805 0.573285 0.086387 4 1 0 1.165683 1.565904 0.230302 5 6 0 -1.514885 -0.503383 0.049956 6 1 0 -2.593333 -0.449825 -0.008859 7 6 0 -0.735770 0.567768 -0.093119 8 1 0 -1.174630 1.558525 -0.230480 9 1 0 1.147275 -1.486987 -0.296393 10 1 0 -1.172195 -1.512686 0.251454 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8074473 5.7556875 4.5495601 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 70.5652674205 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000418 0.000261 -0.003599 Ang= 0.42 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) = 0.479978429586E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 -0.001423468 -0.005814085 0.004446986 2 1 -0.001508991 0.000760267 0.000015639 3 6 0.013425971 -0.002838585 0.005115667 4 1 -0.003498913 0.002674944 -0.000172278 5 6 0.002364767 0.003424895 0.003288596 6 1 0.001209571 -0.000782388 0.000465963 7 6 -0.010601339 0.006648481 -0.011422814 8 1 0.002957037 -0.002610545 -0.000285796 9 1 -0.001831872 0.001842898 0.000213475 10 1 -0.001092763 -0.003305883 -0.001665436 ------------------------------------------------------------------- Cartesian Forces: Max 0.013425971 RMS 0.004644739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009989480 RMS 0.002755380 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 8 9 7 10 11 DE= -4.28D-03 DEPred=-3.79D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8205D-01 Trust test= 1.13D+00 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01786 0.02885 0.04452 0.07662 0.07759 Eigenvalues --- 0.08973 0.09265 0.10583 0.11147 0.13069 Eigenvalues --- 0.15138 0.18530 0.24978 0.25723 0.26095 Eigenvalues --- 0.26678 0.27052 0.32012 0.33479 0.38025 Eigenvalues --- 0.41705 0.66100 0.82819 1.04650 RFO step: Lambda=-9.20254065D-04 EMin= 1.78595494D-02 Quartic linear search produced a step of 0.20402. Iteration 1 RMS(Cart)= 0.01660456 RMS(Int)= 0.00037595 Iteration 2 RMS(Cart)= 0.00042998 RMS(Int)= 0.00017104 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03987 0.00003 -0.00518 0.00270 -0.00247 2.03740 R2 2.53123 -0.00732 0.00041 -0.00442 -0.00401 2.52722 R3 2.04255 -0.00012 -0.01382 0.00768 -0.00613 2.03642 R4 2.06214 0.00049 0.00020 0.00510 0.00530 2.06744 R5 2.80151 -0.00999 -0.00055 -0.02898 -0.02953 2.77198 R6 2.04351 0.00046 -0.00487 0.00051 -0.00436 2.03915 R7 2.51756 0.00162 -0.00878 0.01062 0.00184 2.51940 R8 2.04992 -0.00269 -0.01258 -0.00613 -0.01870 2.03122 R9 2.06410 0.00058 0.00050 0.00441 0.00491 2.06901 A1 2.15375 -0.00065 0.00714 -0.01081 -0.00405 2.14970 A2 1.97242 0.00051 0.00287 0.00069 0.00318 1.97560 A3 2.15544 0.00031 -0.00869 0.01132 0.00225 2.15769 A4 2.11086 0.00017 0.00120 -0.00697 -0.00593 2.10493 A5 2.17325 -0.00007 0.00687 0.00560 0.01231 2.18556 A6 1.99368 0.00021 -0.00724 0.00345 -0.00395 1.98973 A7 2.13835 0.00169 0.00484 0.00309 0.00793 2.14628 A8 1.95114 0.00196 0.00060 0.01881 0.01941 1.97054 A9 2.19356 -0.00363 -0.00546 -0.02180 -0.02726 2.16630 A10 2.17791 -0.00038 0.00455 0.00705 0.01122 2.18913 A11 1.99399 -0.00015 -0.00427 0.00508 0.00043 1.99442 A12 2.10346 0.00093 0.00174 -0.00903 -0.00767 2.09580 D1 0.06096 -0.00033 0.00119 0.00150 0.00266 0.06363 D2 3.08451 0.00302 0.00838 0.02443 0.03284 3.11735 D3 -3.01618 -0.00388 -0.01564 -0.02310 -0.03877 -3.05495 D4 0.00737 -0.00053 -0.00845 -0.00017 -0.00859 -0.00123 D5 0.42011 -0.00306 -0.01914 -0.02654 -0.04566 0.37445 D6 -2.85557 0.00052 -0.00534 -0.00081 -0.00612 -2.86169 D7 -2.83248 0.00009 -0.01178 -0.00563 -0.01744 -2.84992 D8 0.17503 0.00367 0.00202 0.02010 0.02210 0.19713 D9 3.05052 0.00308 0.01420 0.02736 0.04157 3.09209 D10 0.05089 -0.00063 0.00022 -0.00099 -0.00078 0.05011 D11 -0.07218 0.00145 0.01466 0.02036 0.03503 -0.03715 D12 -3.07180 -0.00226 0.00068 -0.00799 -0.00732 -3.07912 Item Value Threshold Converged? Maximum Force 0.009989 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.035967 0.001800 NO RMS Displacement 0.016595 0.001200 NO Predicted change in Energy=-6.087663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852588 -0.230925 -1.519229 2 1 0 -1.909487 -0.256438 -2.595571 3 6 0 -2.623301 -0.984601 -0.727727 4 1 0 -3.316262 -1.714590 -1.156508 5 6 0 -2.060229 -0.041166 1.505951 6 1 0 -2.076883 -0.079407 2.584215 7 6 0 -2.564105 -1.007321 0.737771 8 1 0 -3.063036 -1.867957 1.195072 9 1 0 -1.099996 0.446208 -1.149943 10 1 0 -1.607586 0.856731 1.126147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078147 0.000000 3 C 1.337348 2.128049 0.000000 4 H 2.115459 2.485180 1.094044 0.000000 5 C 3.038229 4.109933 2.489264 3.386245 0.000000 6 H 4.112362 5.185513 3.476624 4.266485 1.079071 7 C 2.490602 3.479011 1.466869 2.157374 1.333209 8 H 3.393005 4.277457 2.161212 2.370142 2.106996 9 H 1.077625 1.799674 2.132121 3.095307 2.865895 10 H 2.870720 3.896341 2.803396 3.839502 1.074875 6 7 8 9 10 6 H 0.000000 7 C 2.123150 0.000000 8 H 2.470046 1.094874 0.000000 9 H 3.895449 2.796396 3.835098 0.000000 10 H 1.795148 2.130834 3.089823 2.367860 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 1.519925 -0.502507 -0.043165 2 1 0 2.592692 -0.457742 0.054657 3 6 0 0.729118 0.569530 0.074562 4 1 0 1.158573 1.565090 0.220714 5 6 0 -1.516982 -0.503168 0.046452 6 1 0 -2.592117 -0.452838 -0.030643 7 6 0 -0.729763 0.565560 -0.078265 8 1 0 -1.170058 1.557806 -0.220869 9 1 0 1.154887 -1.491895 -0.264827 10 1 0 -1.157770 -1.496905 0.243459 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0202059 5.7756323 4.5651877 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 70.6770035859 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000276 0.000155 -0.000457 Ang= 0.06 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) = 0.472527219117E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 -0.002102486 -0.002725177 0.002598507 2 1 -0.000418191 0.000050799 -0.000975847 3 6 0.007301223 -0.003489952 -0.002639003 4 1 -0.002398361 0.002171715 -0.000600095 5 6 0.000590528 -0.000014792 0.001532623 6 1 0.000467968 -0.000383052 0.001056553 7 6 -0.007716593 0.002130692 0.000123697 8 1 0.002349899 -0.001895835 -0.000230641 9 1 0.000182644 0.002008111 0.000621608 10 1 0.001743368 0.002147492 -0.001487402 ------------------------------------------------------------------- Cartesian Forces: Max 0.007716593 RMS 0.002548042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003053631 RMS 0.001402971 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 8 9 7 10 11 12 DE= -7.45D-04 DEPred=-6.09D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2235D-01 Trust test= 1.22D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01652 0.02793 0.03937 0.07443 0.07793 Eigenvalues --- 0.08930 0.09306 0.10059 0.11089 0.11424 Eigenvalues --- 0.14454 0.18437 0.25113 0.25752 0.26124 Eigenvalues --- 0.26690 0.27069 0.31887 0.33127 0.40338 Eigenvalues --- 0.47529 0.65477 0.88663 1.02137 RFO step: Lambda=-2.86537068D-04 EMin= 1.65245149D-02 Quartic linear search produced a step of 0.32469. Iteration 1 RMS(Cart)= 0.01601437 RMS(Int)= 0.00027211 Iteration 2 RMS(Cart)= 0.00038325 RMS(Int)= 0.00011783 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03740 0.00100 -0.00080 0.00325 0.00245 2.03985 R2 2.52722 -0.00305 -0.00130 -0.00020 -0.00151 2.52572 R3 2.03642 0.00160 -0.00199 0.00437 0.00238 2.03880 R4 2.06744 0.00031 0.00172 0.00072 0.00244 2.06988 R5 2.77198 0.00086 -0.00959 0.00747 -0.00212 2.76986 R6 2.03915 0.00106 -0.00142 0.00358 0.00217 2.04131 R7 2.51940 0.00296 0.00060 -0.00273 -0.00213 2.51727 R8 2.03122 0.00305 -0.00607 0.00758 0.00151 2.03273 R9 2.06901 0.00032 0.00159 0.00041 0.00200 2.07101 A1 2.14970 -0.00027 -0.00132 -0.00136 -0.00284 2.14686 A2 1.97560 0.00017 0.00103 -0.00168 -0.00081 1.97478 A3 2.15769 0.00012 0.00073 0.00328 0.00385 2.16154 A4 2.10493 0.00002 -0.00192 -0.00484 -0.00697 2.09796 A5 2.18556 -0.00097 0.00400 0.00492 0.00872 2.19428 A6 1.98973 0.00110 -0.00128 0.00161 0.00013 1.98985 A7 2.14628 0.00018 0.00258 0.00004 0.00259 2.14888 A8 1.97054 0.00035 0.00630 -0.00381 0.00247 1.97301 A9 2.16630 -0.00052 -0.00885 0.00387 -0.00501 2.16129 A10 2.18913 -0.00129 0.00364 -0.00041 0.00295 2.19207 A11 1.99442 0.00034 0.00014 -0.00334 -0.00349 1.99094 A12 2.09580 0.00114 -0.00249 0.00577 0.00300 2.09880 D1 0.06363 -0.00090 0.00086 -0.00792 -0.00702 0.05661 D2 3.11735 0.00142 0.01066 0.01699 0.02762 -3.13822 D3 -3.05495 -0.00232 -0.01259 -0.02217 -0.03472 -3.08967 D4 -0.00123 -0.00001 -0.00279 0.00275 -0.00008 -0.00131 D5 0.37445 -0.00202 -0.01483 -0.03887 -0.05373 0.32072 D6 -2.86169 0.00040 -0.00199 -0.01378 -0.01583 -2.87751 D7 -2.84992 0.00012 -0.00566 -0.01571 -0.02131 -2.87123 D8 0.19713 0.00254 0.00718 0.00938 0.01659 0.21372 D9 3.09209 0.00175 0.01350 0.01990 0.03342 3.12551 D10 0.05011 -0.00075 -0.00025 -0.00606 -0.00633 0.04378 D11 -0.03715 0.00075 0.01137 0.00988 0.02127 -0.01588 D12 -3.07912 -0.00175 -0.00238 -0.01608 -0.01848 -3.09760 Item Value Threshold Converged? Maximum Force 0.003054 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.043502 0.001800 NO RMS Displacement 0.016039 0.001200 NO Predicted change in Energy=-1.959474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849194 -0.233448 -1.519156 2 1 0 -1.911952 -0.261720 -2.596403 3 6 0 -2.610954 -0.992343 -0.725324 4 1 0 -3.303250 -1.721850 -1.159265 5 6 0 -2.060828 -0.042440 1.508710 6 1 0 -2.071335 -0.082173 2.588144 7 6 0 -2.578469 -0.999335 0.740048 8 1 0 -3.080361 -1.861265 1.194195 9 1 0 -1.115782 0.469228 -1.155361 10 1 0 -1.591346 0.845879 1.124590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079444 0.000000 3 C 1.336551 2.126817 0.000000 4 H 2.111668 2.476501 1.095335 0.000000 5 C 3.041257 4.113660 2.489149 3.388528 0.000000 6 H 4.116084 5.190103 3.478315 4.271912 1.080217 7 C 2.494480 3.481412 1.465749 2.157482 1.332081 8 H 3.395267 4.276957 2.158686 2.368099 2.108671 9 H 1.078885 1.801325 2.134634 3.096104 2.872663 10 H 2.867198 3.895555 2.800151 3.839251 1.075673 6 7 8 9 10 6 H 0.000000 7 C 2.124577 0.000000 8 H 2.475156 1.095933 0.000000 9 H 3.902686 2.808685 3.848531 0.000000 10 H 1.798238 2.127698 3.090411 2.359281 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 1.521996 -0.501322 -0.042330 2 1 0 2.595199 -0.449589 0.061383 3 6 0 0.728062 0.568814 0.061814 4 1 0 1.161211 1.564158 0.208209 5 6 0 -1.518062 -0.503770 0.043014 6 1 0 -2.593851 -0.457155 -0.042858 7 6 0 -0.732267 0.566506 -0.064113 8 1 0 -1.170189 1.560919 -0.207063 9 1 0 1.162018 -1.500342 -0.233033 10 1 0 -1.152758 -1.499364 0.223056 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0666173 5.7697488 4.5566875 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 70.6679915738 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 -0.000426 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) = 0.469936478538E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 -0.002028186 -0.000511741 0.002066424 2 1 0.000334949 -0.000474586 -0.000449534 3 6 0.003670454 -0.002186024 -0.003365551 4 1 -0.001418091 0.001418998 -0.000182778 5 6 0.001534185 0.001039559 0.002285191 6 1 -0.000180647 -0.000038413 0.000352041 7 6 -0.005305001 -0.001320452 -0.000126448 8 1 0.001680270 -0.000919332 -0.000075105 9 1 0.000199431 0.000831718 0.000506703 10 1 0.001512636 0.002160273 -0.001010941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005305001 RMS 0.001771790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004323207 RMS 0.001257968 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 8 9 7 10 11 12 13 DE= -2.59D-04 DEPred=-1.96D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 8.4853D-01 2.6985D-01 Trust test= 1.32D+00 RLast= 8.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01618 0.02775 0.03611 0.06859 0.07794 Eigenvalues --- 0.08610 0.09248 0.09472 0.11183 0.11539 Eigenvalues --- 0.14047 0.18385 0.25178 0.25778 0.26184 Eigenvalues --- 0.26849 0.27183 0.31486 0.33255 0.40632 Eigenvalues --- 0.45169 0.65364 0.88017 0.96775 RFO step: Lambda=-1.07933810D-04 EMin= 1.61849322D-02 Quartic linear search produced a step of 0.53263. Iteration 1 RMS(Cart)= 0.00784710 RMS(Int)= 0.00009679 Iteration 2 RMS(Cart)= 0.00006620 RMS(Int)= 0.00007951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03985 0.00044 0.00131 0.00060 0.00191 2.04176 R2 2.52572 -0.00220 -0.00080 -0.00341 -0.00421 2.52151 R3 2.03880 0.00085 0.00127 0.00314 0.00441 2.04320 R4 2.06988 0.00002 0.00130 -0.00053 0.00077 2.07066 R5 2.76986 0.00140 -0.00113 0.00236 0.00123 2.77109 R6 2.04131 0.00035 0.00115 -0.00108 0.00007 2.04139 R7 2.51727 0.00432 -0.00114 0.00500 0.00386 2.52113 R8 2.03273 0.00281 0.00080 0.00499 0.00579 2.03852 R9 2.07101 -0.00008 0.00107 -0.00158 -0.00052 2.07049 A1 2.14686 0.00007 -0.00151 0.00055 -0.00102 2.14583 A2 1.97478 0.00020 -0.00043 -0.00259 -0.00309 1.97170 A3 2.16154 -0.00026 0.00205 0.00206 0.00404 2.16558 A4 2.09796 0.00086 -0.00371 0.00496 0.00110 2.09906 A5 2.19428 -0.00204 0.00464 -0.00469 -0.00020 2.19408 A6 1.98985 0.00123 0.00007 -0.00006 -0.00014 1.98971 A7 2.14888 -0.00014 0.00138 -0.00126 0.00011 2.14899 A8 1.97301 0.00008 0.00132 0.00366 0.00496 1.97798 A9 2.16129 0.00006 -0.00267 -0.00240 -0.00508 2.15622 A10 2.19207 -0.00158 0.00157 -0.00271 -0.00134 2.19074 A11 1.99094 0.00077 -0.00186 0.00277 0.00072 1.99165 A12 2.09880 0.00088 0.00160 0.00018 0.00157 2.10037 D1 0.05661 -0.00109 -0.00374 -0.00917 -0.01289 0.04372 D2 -3.13822 0.00010 0.01471 -0.00398 0.01071 -3.12750 D3 -3.08967 -0.00099 -0.01849 -0.00382 -0.02230 -3.11197 D4 -0.00131 0.00020 -0.00004 0.00136 0.00130 -0.00001 D5 0.32072 -0.00100 -0.02862 0.00056 -0.02805 0.29267 D6 -2.87751 0.00030 -0.00843 0.00552 -0.00294 -2.88045 D7 -2.87123 0.00013 -0.01135 0.00561 -0.00570 -2.87693 D8 0.21372 0.00142 0.00884 0.01057 0.01941 0.23313 D9 3.12551 0.00056 0.01780 -0.00118 0.01665 -3.14103 D10 0.04378 -0.00080 -0.00337 -0.00649 -0.00988 0.03391 D11 -0.01588 0.00040 0.01133 0.00172 0.01307 -0.00281 D12 -3.09760 -0.00096 -0.00984 -0.00359 -0.01345 -3.11105 Item Value Threshold Converged? Maximum Force 0.004323 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.021166 0.001800 NO RMS Displacement 0.007848 0.001200 NO Predicted change in Energy=-8.924044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848444 -0.234828 -1.515020 2 1 0 -1.908622 -0.262851 -2.593431 3 6 0 -2.606689 -0.998126 -0.725805 4 1 0 -3.302600 -1.723394 -1.162096 5 6 0 -2.060352 -0.042286 1.508327 6 1 0 -2.067105 -0.081780 2.587838 7 6 0 -2.587318 -0.997582 0.740467 8 1 0 -3.084786 -1.861511 1.195021 9 1 0 -1.123772 0.480429 -1.151304 10 1 0 -1.583785 0.842462 1.116180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080453 0.000000 3 C 1.334324 2.125078 0.000000 4 H 2.110676 2.474890 1.095744 0.000000 5 C 3.036874 4.110486 2.490675 3.391233 0.000000 6 H 4.111530 5.186855 3.480097 4.275904 1.080255 7 C 2.492980 3.480709 1.466400 2.158281 1.334126 8 H 3.393959 4.276850 2.159533 2.371185 2.111209 9 H 1.081217 1.802272 2.136871 3.099071 2.867761 10 H 2.855488 3.884386 2.797679 3.837771 1.078737 6 7 8 9 10 6 H 0.000000 7 C 2.126522 0.000000 8 H 2.478519 1.095658 0.000000 9 H 3.897069 2.811633 3.851688 0.000000 10 H 1.803774 2.129319 3.093653 2.341829 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 1.518466 -0.502140 -0.042061 2 1 0 2.592850 -0.452427 0.060930 3 6 0 0.729716 0.569660 0.055607 4 1 0 1.164976 1.563697 0.207576 5 6 0 -1.517257 -0.504758 0.041490 6 1 0 -2.592846 -0.460308 -0.048408 7 6 0 -0.732358 0.569549 -0.056946 8 1 0 -1.169937 1.562977 -0.205583 9 1 0 1.157472 -1.505982 -0.218175 10 1 0 -1.143919 -1.501826 0.215122 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9986469 5.7829281 4.5590797 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 70.6641213503 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000098 0.000201 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) = 0.468768284949E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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 -0.000129683 0.001936197 -0.000025578 2 1 0.000601640 -0.000595049 -0.000119086 3 6 0.000444802 -0.002129594 -0.001131791 4 1 -0.000697836 0.000906178 -0.000085320 5 6 0.000881398 0.000060106 0.000044861 6 1 -0.000352726 0.000234825 0.000030163 7 6 -0.002223713 -0.000649666 0.001090815 8 1 0.001079313 -0.000420295 -0.000015588 9 1 -0.000337055 -0.000335400 0.000323285 10 1 0.000733862 0.000992697 -0.000111761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223713 RMS 0.000867077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793080 RMS 0.000698976 Search for a local minimum. Step number 14 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 3 5 6 8 9 7 10 11 12 13 14 DE= -1.17D-04 DEPred=-8.92D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 8.4853D-01 1.6117D-01 Trust test= 1.31D+00 RLast= 5.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01698 0.02703 0.03136 0.06518 0.07809 Eigenvalues --- 0.08137 0.09147 0.09513 0.11180 0.11808 Eigenvalues --- 0.14035 0.18485 0.25038 0.25782 0.26231 Eigenvalues --- 0.26928 0.27115 0.30900 0.34028 0.38265 Eigenvalues --- 0.42362 0.68357 0.81938 0.93406 RFO step: Lambda=-4.93259947D-05 EMin= 1.69833432D-02 Quartic linear search produced a step of 0.44190. Iteration 1 RMS(Cart)= 0.00639559 RMS(Int)= 0.00003455 Iteration 2 RMS(Cart)= 0.00004140 RMS(Int)= 0.00002465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04176 0.00010 0.00084 0.00004 0.00089 2.04265 R2 2.52151 0.00055 -0.00186 0.00198 0.00012 2.52163 R3 2.04320 -0.00034 0.00195 -0.00064 0.00131 2.04451 R4 2.07066 -0.00012 0.00034 -0.00093 -0.00059 2.07007 R5 2.77109 0.00104 0.00054 0.00172 0.00227 2.77336 R6 2.04139 0.00002 0.00003 0.00034 0.00037 2.04176 R7 2.52113 0.00140 0.00171 0.00029 0.00200 2.52313 R8 2.03852 0.00118 0.00256 0.00267 0.00523 2.04375 R9 2.07049 -0.00017 -0.00023 -0.00089 -0.00112 2.06937 A1 2.14583 0.00035 -0.00045 0.00035 -0.00011 2.14572 A2 1.97170 0.00030 -0.00137 0.00279 0.00141 1.97311 A3 2.16558 -0.00064 0.00179 -0.00306 -0.00128 2.16430 A4 2.09906 0.00076 0.00048 -0.00035 0.00008 2.09914 A5 2.19408 -0.00179 -0.00009 -0.00294 -0.00308 2.19100 A6 1.98971 0.00105 -0.00006 0.00333 0.00322 1.99293 A7 2.14899 -0.00018 0.00005 0.00005 0.00009 2.14908 A8 1.97798 -0.00026 0.00219 -0.00179 0.00040 1.97838 A9 2.15622 0.00044 -0.00224 0.00175 -0.00049 2.15573 A10 2.19074 -0.00136 -0.00059 -0.00332 -0.00397 2.18676 A11 1.99165 0.00074 0.00032 0.00140 0.00165 1.99331 A12 2.10037 0.00063 0.00070 0.00196 0.00259 2.10296 D1 0.04372 -0.00096 -0.00570 -0.00869 -0.01438 0.02933 D2 -3.12750 -0.00049 0.00473 -0.00653 -0.00179 -3.12930 D3 -3.11197 -0.00024 -0.00986 -0.00154 -0.01139 -3.12336 D4 -0.00001 0.00024 0.00058 0.00062 0.00120 0.00119 D5 0.29267 -0.00032 -0.01240 0.00286 -0.00954 0.28313 D6 -2.88045 0.00026 -0.00130 0.00447 0.00316 -2.87730 D7 -2.87693 0.00013 -0.00252 0.00485 0.00234 -2.87459 D8 0.23313 0.00071 0.00858 0.00646 0.01504 0.24816 D9 -3.14103 -0.00006 0.00736 -0.00433 0.00303 -3.13801 D10 0.03391 -0.00067 -0.00436 -0.00601 -0.01038 0.02352 D11 -0.00281 0.00016 0.00578 -0.00153 0.00425 0.00144 D12 -3.11105 -0.00045 -0.00594 -0.00321 -0.00916 -3.12021 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.017281 0.001800 NO RMS Displacement 0.006418 0.001200 NO Predicted change in Energy=-3.674995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849084 -0.234219 -1.511338 2 1 0 -1.903296 -0.262671 -2.590525 3 6 0 -2.607466 -1.001719 -0.726233 4 1 0 -3.306563 -1.721157 -1.166283 5 6 0 -2.059546 -0.042326 1.505385 6 1 0 -2.064455 -0.077860 2.585240 7 6 0 -2.591432 -0.999378 0.741276 8 1 0 -3.082675 -1.865455 1.197084 9 1 0 -1.128338 0.483249 -1.142159 10 1 0 -1.580617 0.842069 1.107730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080922 0.000000 3 C 1.334388 2.125472 0.000000 4 H 2.110520 2.474834 1.095432 0.000000 5 C 3.030138 4.104807 2.490135 3.392836 0.000000 6 H 4.105214 5.181570 3.480551 4.279858 1.080450 7 C 2.492152 3.480972 1.467599 2.161286 1.335184 8 H 3.393851 4.278531 2.161252 2.378329 2.113207 9 H 1.081909 1.804084 2.136807 3.099137 2.855323 10 H 2.844290 3.873198 2.795961 3.836685 1.081507 6 7 8 9 10 6 H 0.000000 7 C 2.127699 0.000000 8 H 2.481783 1.095065 0.000000 9 H 3.883897 2.808230 3.848103 0.000000 10 H 1.806489 2.132361 3.097555 2.322781 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 1.514756 -0.503810 -0.041781 2 1 0 2.590249 -0.457676 0.056093 3 6 0 0.730648 0.571650 0.053885 4 1 0 1.169570 1.562755 0.212090 5 6 0 -1.514249 -0.505871 0.041076 6 1 0 -2.590274 -0.465351 -0.047809 7 6 0 -0.732920 0.572576 -0.054813 8 1 0 -1.171057 1.564145 -0.209714 9 1 0 1.147678 -1.506905 -0.213768 10 1 0 -1.135577 -1.504239 0.212906 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8973939 5.8014795 4.5653139 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 70.6644872010 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000132 0.000158 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468247534508E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 0.000201904 0.001753558 -0.000189174 2 1 0.000554515 -0.000419501 0.000168042 3 6 -0.000268683 -0.001180377 -0.000434735 4 1 -0.000389039 0.000491262 0.000140039 5 6 0.000535627 -0.000009046 -0.000829657 6 1 -0.000306730 0.000245008 -0.000204208 7 6 -0.000551102 0.000110331 0.000851238 8 1 0.000679378 -0.000188911 0.000031730 9 1 -0.000442037 -0.000622699 0.000056554 10 1 -0.000013832 -0.000179624 0.000410173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753558 RMS 0.000554584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240289 RMS 0.000430211 Search for a local minimum. Step number 15 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 9 7 10 11 12 13 14 15 DE= -5.21D-05 DEPred=-3.67D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 8.4853D-01 9.4036D-02 Trust test= 1.42D+00 RLast= 3.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.01760 0.02509 0.03020 0.05264 0.07657 Eigenvalues --- 0.07823 0.09072 0.09582 0.10522 0.11223 Eigenvalues --- 0.14007 0.18278 0.24509 0.25726 0.26013 Eigenvalues --- 0.26865 0.27026 0.30879 0.34442 0.38459 Eigenvalues --- 0.43996 0.64496 0.89819 0.97088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.42981161D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71404 -0.71404 Iteration 1 RMS(Cart)= 0.00845533 RMS(Int)= 0.00003029 Iteration 2 RMS(Cart)= 0.00003521 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04265 -0.00018 0.00063 -0.00049 0.00014 2.04279 R2 2.52163 0.00057 0.00009 -0.00077 -0.00068 2.52094 R3 2.04451 -0.00069 0.00093 -0.00117 -0.00024 2.04427 R4 2.07007 -0.00013 -0.00042 -0.00062 -0.00104 2.06902 R5 2.77336 0.00026 0.00162 0.00083 0.00245 2.77581 R6 2.04176 -0.00021 0.00026 -0.00031 -0.00005 2.04170 R7 2.52313 -0.00023 0.00143 -0.00027 0.00115 2.52428 R8 2.04375 -0.00030 0.00374 -0.00142 0.00231 2.04606 R9 2.06937 -0.00014 -0.00080 -0.00043 -0.00123 2.06814 A1 2.14572 0.00034 -0.00008 0.00115 0.00106 2.14679 A2 1.97311 0.00015 0.00101 0.00000 0.00100 1.97411 A3 2.16430 -0.00048 -0.00091 -0.00110 -0.00202 2.16228 A4 2.09914 0.00072 0.00006 0.00355 0.00359 2.10273 A5 2.19100 -0.00124 -0.00220 -0.00345 -0.00566 2.18534 A6 1.99293 0.00052 0.00230 -0.00014 0.00214 1.99507 A7 2.14908 -0.00013 0.00007 -0.00013 -0.00007 2.14901 A8 1.97838 -0.00026 0.00029 -0.00059 -0.00031 1.97807 A9 2.15573 0.00040 -0.00035 0.00073 0.00038 2.15610 A10 2.18676 -0.00072 -0.00284 -0.00154 -0.00439 2.18237 A11 1.99331 0.00047 0.00118 0.00105 0.00220 1.99551 A12 2.10296 0.00026 0.00185 0.00045 0.00228 2.10524 D1 0.02933 -0.00065 -0.01027 -0.00520 -0.01547 0.01386 D2 -3.12930 -0.00052 -0.00128 -0.00812 -0.00940 -3.13870 D3 -3.12336 0.00004 -0.00813 0.00045 -0.00768 -3.13104 D4 0.00119 0.00017 0.00085 -0.00246 -0.00161 -0.00042 D5 0.28313 0.00002 -0.00681 0.01076 0.00395 0.28708 D6 -2.87730 0.00025 0.00226 0.00834 0.01059 -2.86671 D7 -2.87459 0.00015 0.00167 0.00803 0.00971 -2.86488 D8 0.24816 0.00037 0.01074 0.00562 0.01635 0.26451 D9 -3.13801 -0.00021 0.00216 -0.00599 -0.00383 3.14135 D10 0.02352 -0.00045 -0.00741 -0.00343 -0.01085 0.01267 D11 0.00144 0.00006 0.00303 -0.00265 0.00039 0.00183 D12 -3.12021 -0.00018 -0.00654 -0.00009 -0.00664 -3.12685 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.021629 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-2.423731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849978 -0.233622 -1.506980 2 1 0 -1.895319 -0.261712 -2.586660 3 6 0 -2.611362 -1.003253 -0.727500 4 1 0 -3.316000 -1.715655 -1.168782 5 6 0 -2.058821 -0.042000 1.500914 6 1 0 -2.062264 -0.073016 2.580887 7 6 0 -2.592320 -1.002554 0.741270 8 1 0 -3.074479 -1.871924 1.198935 9 1 0 -1.130036 0.480774 -1.130714 10 1 0 -1.582893 0.843499 1.098808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 C 1.334026 2.125811 0.000000 4 H 2.111876 2.478439 1.094880 0.000000 5 C 3.021218 4.096739 2.489004 3.392477 0.000000 6 H 4.096525 5.173685 3.480269 4.281371 1.080424 7 C 2.489368 3.479910 1.468894 2.163452 1.335793 8 H 3.391963 4.279478 2.163382 2.385128 2.114563 9 H 1.081783 1.804639 2.135238 3.099062 2.839260 10 H 2.832253 3.860282 2.793500 3.833392 1.082730 6 7 8 9 10 6 H 0.000000 7 C 2.128190 0.000000 8 H 2.484037 1.094413 0.000000 9 H 3.866744 2.800510 3.839702 0.000000 10 H 1.807306 2.134172 3.099739 2.303783 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 1.509779 -0.505648 -0.042193 2 1 0 2.586252 -0.465787 0.048192 3 6 0 0.731965 0.573751 0.055417 4 1 0 1.172235 1.562264 0.222049 5 6 0 -1.510277 -0.506666 0.041607 6 1 0 -2.586590 -0.469976 -0.045112 7 6 0 -0.732707 0.575104 -0.055870 8 1 0 -1.171594 1.564154 -0.219878 9 1 0 1.135010 -1.505515 -0.215596 10 1 0 -1.127872 -1.504391 0.216581 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7973291 5.8262420 4.5770053 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 70.6812374434 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000138 0.000276 Ang= -0.04 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) = 0.467927136937E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.000704634 0.001362143 -0.000812764 2 1 0.000292399 -0.000150042 0.000240530 3 6 -0.000742593 -0.000910335 0.000790618 4 1 -0.000173032 0.000230500 0.000131473 5 6 0.000014400 -0.000132587 -0.001108524 6 1 -0.000124029 0.000145488 -0.000240571 7 6 0.000297297 0.000775561 0.000432381 8 1 0.000378103 -0.000105082 0.000038935 9 1 -0.000278800 -0.000504544 -0.000086965 10 1 -0.000368377 -0.000711103 0.000614888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362143 RMS 0.000548230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203306 RMS 0.000387903 Search for a local minimum. Step number 16 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 5 6 9 7 10 11 12 13 14 15 16 DE= -3.20D-05 DEPred=-2.42D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 8.4853D-01 1.0202D-01 Trust test= 1.32D+00 RLast= 3.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.01429 0.02440 0.02980 0.04554 0.07447 Eigenvalues --- 0.07839 0.09085 0.09552 0.10024 0.11212 Eigenvalues --- 0.13946 0.17989 0.24748 0.25660 0.25982 Eigenvalues --- 0.26903 0.27034 0.31072 0.33678 0.40482 Eigenvalues --- 0.46231 0.61543 0.92982 1.04835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-7.58769012D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97715 -1.51751 0.54036 Iteration 1 RMS(Cart)= 0.00677379 RMS(Int)= 0.00002438 Iteration 2 RMS(Cart)= 0.00003678 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04279 -0.00025 -0.00034 -0.00062 -0.00096 2.04183 R2 2.52094 0.00120 -0.00073 0.00229 0.00156 2.52250 R3 2.04427 -0.00055 -0.00094 -0.00056 -0.00150 2.04277 R4 2.06902 -0.00009 -0.00070 -0.00025 -0.00095 2.06807 R5 2.77581 -0.00026 0.00117 -0.00130 -0.00014 2.77567 R6 2.04170 -0.00024 -0.00025 -0.00007 -0.00031 2.04139 R7 2.52428 -0.00111 0.00005 -0.00070 -0.00065 2.52363 R8 2.04606 -0.00097 -0.00057 -0.00055 -0.00112 2.04495 R9 2.06814 -0.00007 -0.00060 0.00011 -0.00049 2.06765 A1 2.14679 0.00020 0.00110 0.00026 0.00134 2.14813 A2 1.97411 0.00002 0.00022 0.00127 0.00147 1.97559 A3 2.16228 -0.00021 -0.00129 -0.00152 -0.00282 2.15947 A4 2.10273 0.00025 0.00346 -0.00163 0.00185 2.10458 A5 2.18534 -0.00030 -0.00387 0.00003 -0.00382 2.18151 A6 1.99507 0.00004 0.00035 0.00160 0.00197 1.99704 A7 2.14901 -0.00010 -0.00012 -0.00025 -0.00038 2.14864 A8 1.97807 -0.00023 -0.00052 -0.00157 -0.00209 1.97598 A9 2.15610 0.00033 0.00064 0.00182 0.00245 2.15856 A10 2.18237 0.00002 -0.00215 0.00003 -0.00210 2.18027 A11 1.99551 0.00007 0.00126 -0.00003 0.00125 1.99675 A12 2.10524 -0.00009 0.00083 0.00001 0.00086 2.10610 D1 0.01386 -0.00026 -0.00735 -0.00248 -0.00983 0.00403 D2 -3.13870 -0.00027 -0.00822 -0.00217 -0.01039 3.13410 D3 -3.13104 0.00014 -0.00135 -0.00188 -0.00323 -3.13427 D4 -0.00042 0.00013 -0.00222 -0.00157 -0.00378 -0.00420 D5 0.28708 0.00019 0.00901 0.00230 0.01132 0.29840 D6 -2.86671 0.00025 0.00864 0.00320 0.01185 -2.85486 D7 -2.86488 0.00018 0.00822 0.00258 0.01079 -2.85409 D8 0.26451 0.00024 0.00785 0.00347 0.01132 0.27584 D9 3.14135 -0.00012 -0.00538 -0.00072 -0.00609 3.13526 D10 0.01267 -0.00018 -0.00499 -0.00166 -0.00666 0.00602 D11 0.00183 0.00002 -0.00192 -0.00065 -0.00257 -0.00074 D12 -3.12685 -0.00004 -0.00153 -0.00160 -0.00313 -3.12998 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.017338 0.001800 NO RMS Displacement 0.006771 0.001200 NO Predicted change in Energy=-9.412425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850214 -0.233466 -1.505336 2 1 0 -1.889415 -0.262094 -2.584736 3 6 0 -2.615556 -1.002624 -0.727856 4 1 0 -3.324768 -1.709552 -1.169365 5 6 0 -2.058865 -0.041523 1.497668 6 1 0 -2.061796 -0.070409 2.577535 7 6 0 -2.590657 -1.004695 0.740753 8 1 0 -3.065305 -1.877176 1.199732 9 1 0 -1.129306 0.476149 -1.124188 10 1 0 -1.587590 0.845924 1.095968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080490 0.000000 3 C 1.334852 2.126892 0.000000 4 H 2.113296 2.481662 1.094376 0.000000 5 C 3.016358 4.091868 2.487283 3.390855 0.000000 6 H 4.091601 5.168704 3.478690 4.280322 1.080258 7 C 2.487562 3.478803 1.468821 2.164322 1.335449 8 H 3.390520 4.279416 2.163957 2.389151 2.114547 9 H 1.080988 1.804431 2.133727 3.098287 2.829522 10 H 2.828575 3.855695 2.792880 3.831446 1.082139 6 7 8 9 10 6 H 0.000000 7 C 2.127524 0.000000 8 H 2.483904 1.094155 0.000000 9 H 3.856296 2.794003 3.832341 0.000000 10 H 1.805430 2.134740 3.099949 2.296922 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 1.507494 -0.506640 -0.043010 2 1 0 2.584058 -0.470460 0.041607 3 6 0 0.731962 0.575066 0.058448 4 1 0 1.172480 1.561767 0.231719 5 6 0 -1.507648 -0.506817 0.042599 6 1 0 -2.583958 -0.471703 -0.042737 7 6 0 -0.732199 0.575721 -0.058460 8 1 0 -1.171572 1.562939 -0.230298 9 1 0 1.127624 -1.503073 -0.220087 10 1 0 -1.126286 -1.503452 0.222338 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7518659 5.8403523 4.5853620 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 70.6977796064 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000054 0.000139 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467766570084E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.000160320 0.000164358 -0.000245770 2 1 0.000004317 0.000046957 0.000090510 3 6 0.000014444 -0.000281067 0.000154661 4 1 -0.000145650 0.000107336 0.000084541 5 6 -0.000150076 0.000074591 -0.000430526 6 1 0.000039943 0.000002853 -0.000058020 7 6 0.000074319 0.000695615 0.000133655 8 1 0.000245280 -0.000131754 0.000038023 9 1 0.000067179 -0.000156254 -0.000113618 10 1 -0.000310077 -0.000522637 0.000346544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695615 RMS 0.000231114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692287 RMS 0.000224242 Search for a local minimum. Step number 17 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 6 9 7 10 11 12 13 14 15 16 17 DE= -1.61D-05 DEPred=-9.41D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9990D-02 Trust test= 1.71D+00 RLast= 3.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.01039 0.02460 0.03160 0.04175 0.07462 Eigenvalues --- 0.07846 0.09083 0.09594 0.10461 0.11217 Eigenvalues --- 0.14192 0.17245 0.25131 0.25539 0.26024 Eigenvalues --- 0.26917 0.27125 0.31405 0.33034 0.41391 Eigenvalues --- 0.44183 0.64375 0.86374 0.95990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.67870645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26462 0.03105 -0.60097 0.30530 Iteration 1 RMS(Cart)= 0.00443864 RMS(Int)= 0.00001107 Iteration 2 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04183 -0.00009 -0.00048 0.00004 -0.00044 2.04139 R2 2.52250 0.00032 0.00017 -0.00026 -0.00009 2.52242 R3 2.04277 -0.00010 -0.00087 0.00011 -0.00076 2.04201 R4 2.06807 -0.00001 -0.00038 0.00004 -0.00034 2.06773 R5 2.77567 0.00003 -0.00001 -0.00020 -0.00021 2.77546 R6 2.04139 -0.00006 -0.00021 0.00009 -0.00012 2.04127 R7 2.52363 -0.00057 -0.00044 -0.00018 -0.00062 2.52302 R8 2.04495 -0.00069 -0.00121 -0.00081 -0.00202 2.04292 R9 2.06765 0.00001 -0.00015 0.00016 0.00001 2.06767 A1 2.14813 -0.00001 0.00070 -0.00017 0.00053 2.14865 A2 1.97559 -0.00008 0.00025 -0.00044 -0.00019 1.97540 A3 2.15947 0.00009 -0.00095 0.00061 -0.00035 2.15912 A4 2.10458 -0.00006 0.00153 0.00022 0.00176 2.10634 A5 2.18151 0.00029 -0.00175 -0.00026 -0.00200 2.17952 A6 1.99704 -0.00023 0.00017 0.00004 0.00022 1.99726 A7 2.14864 -0.00004 -0.00015 -0.00014 -0.00029 2.14834 A8 1.97598 -0.00008 -0.00077 -0.00013 -0.00090 1.97507 A9 2.15856 0.00012 0.00091 0.00028 0.00119 2.15975 A10 2.18027 0.00044 -0.00064 0.00046 -0.00017 2.18011 A11 1.99675 -0.00018 0.00048 -0.00036 0.00013 1.99688 A12 2.10610 -0.00026 0.00011 -0.00008 0.00004 2.10614 D1 0.00403 0.00001 -0.00279 -0.00109 -0.00388 0.00015 D2 3.13410 0.00004 -0.00498 -0.00039 -0.00537 3.12873 D3 -3.13427 0.00012 0.00035 -0.00152 -0.00117 -3.13544 D4 -0.00420 0.00015 -0.00184 -0.00082 -0.00266 -0.00686 D5 0.29840 0.00018 0.00707 0.00222 0.00929 0.30769 D6 -2.85486 0.00024 0.00530 0.00369 0.00899 -2.84587 D7 -2.85409 0.00021 0.00501 0.00288 0.00789 -2.84620 D8 0.27584 0.00027 0.00324 0.00435 0.00759 0.28343 D9 3.13526 0.00006 -0.00367 0.00078 -0.00289 3.13237 D10 0.00602 0.00000 -0.00180 -0.00077 -0.00257 0.00345 D11 -0.00074 0.00006 -0.00186 0.00086 -0.00101 -0.00175 D12 -3.12998 -0.00001 0.00001 -0.00069 -0.00069 -3.13067 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.012384 0.001800 NO RMS Displacement 0.004439 0.001200 NO Predicted change in Energy=-3.840156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849845 -0.234085 -1.504779 2 1 0 -1.886792 -0.262832 -2.584021 3 6 0 -2.617904 -1.001413 -0.728247 4 1 0 -3.330613 -1.705154 -1.168767 5 6 0 -2.059409 -0.040895 1.496524 6 1 0 -2.061614 -0.070080 2.576319 7 6 0 -2.588966 -1.005288 0.740172 8 1 0 -3.058751 -1.880255 1.199437 9 1 0 -1.126983 0.472352 -1.122567 10 1 0 -1.592596 0.848184 1.096107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080257 0.000000 3 C 1.334807 2.126952 0.000000 4 H 2.114149 2.483517 1.094196 0.000000 5 C 3.014807 4.090220 2.486789 3.389616 0.000000 6 H 4.089878 5.166897 3.478074 4.278960 1.080192 7 C 2.486133 3.477722 1.468710 2.164233 1.335122 8 H 3.388822 4.278329 2.163949 2.390180 2.114282 9 H 1.080587 1.803789 2.133147 3.098331 2.827097 10 H 2.828797 3.855418 2.792944 3.830130 1.081069 6 7 8 9 10 6 H 0.000000 7 C 2.127005 0.000000 8 H 2.483308 1.094162 0.000000 9 H 3.853508 2.791167 3.828602 0.000000 10 H 1.803944 2.134198 3.099140 2.297947 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 1.506554 -0.506897 -0.043910 2 1 0 2.583090 -0.472337 0.038747 3 6 0 0.732146 0.575255 0.060732 4 1 0 1.171726 1.561387 0.238430 5 6 0 -1.506985 -0.506461 0.043483 6 1 0 -2.583168 -0.471179 -0.042542 7 6 0 -0.731562 0.575428 -0.060373 8 1 0 -1.170540 1.561848 -0.237750 9 1 0 1.125499 -1.501845 -0.224312 10 1 0 -1.127526 -1.501818 0.227834 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7484337 5.8445823 4.5893588 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 70.7078341618 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000001 0.000134 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467711600179E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 0.000146581 -0.000082926 -0.000397473 2 1 -0.000133225 0.000130468 -0.000030193 3 6 0.000170634 -0.000303850 0.000183773 4 1 -0.000127848 0.000101904 0.000000383 5 6 -0.000293076 0.000056482 0.000066301 6 1 0.000117022 -0.000065879 0.000050374 7 6 -0.000234737 0.000411878 0.000061351 8 1 0.000213993 -0.000143052 0.000030868 9 1 0.000229861 -0.000006696 -0.000047766 10 1 -0.000089206 -0.000098330 0.000082382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411878 RMS 0.000172561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591192 RMS 0.000222165 Search for a local minimum. Step number 18 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 6 9 7 10 11 12 13 14 15 16 17 18 DE= -5.50D-06 DEPred=-3.84D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.4853D-01 5.7796D-02 Trust test= 1.43D+00 RLast= 1.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00750 0.02536 0.03048 0.03831 0.07552 Eigenvalues --- 0.07845 0.09153 0.09680 0.11021 0.11368 Eigenvalues --- 0.14043 0.16086 0.24712 0.25468 0.26048 Eigenvalues --- 0.26889 0.27149 0.30062 0.34481 0.36913 Eigenvalues --- 0.42609 0.67238 0.83018 1.08534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.36605717D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00174 -0.94842 -0.34353 0.46706 -0.17686 Iteration 1 RMS(Cart)= 0.00557824 RMS(Int)= 0.00001450 Iteration 2 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04139 0.00003 -0.00038 0.00008 -0.00029 2.04110 R2 2.52242 0.00044 0.00022 0.00011 0.00033 2.52275 R3 2.04201 0.00013 -0.00054 0.00013 -0.00041 2.04161 R4 2.06773 0.00002 -0.00019 -0.00003 -0.00022 2.06751 R5 2.77546 0.00029 -0.00053 0.00001 -0.00051 2.77495 R6 2.04127 0.00005 -0.00006 0.00007 0.00001 2.04127 R7 2.52302 -0.00007 -0.00063 0.00016 -0.00048 2.52254 R8 2.04292 -0.00015 -0.00183 -0.00009 -0.00192 2.04100 R9 2.06767 0.00004 0.00015 0.00003 0.00018 2.06784 A1 2.14865 -0.00007 0.00027 -0.00004 0.00023 2.14889 A2 1.97540 -0.00007 -0.00015 -0.00022 -0.00037 1.97503 A3 2.15912 0.00014 -0.00014 0.00026 0.00012 2.15924 A4 2.10634 -0.00029 0.00083 0.00023 0.00106 2.10740 A5 2.17952 0.00059 -0.00110 -0.00024 -0.00135 2.17817 A6 1.99726 -0.00030 0.00028 0.00001 0.00028 1.99754 A7 2.14834 -0.00002 -0.00028 -0.00015 -0.00043 2.14792 A8 1.97507 -0.00002 -0.00085 0.00011 -0.00074 1.97433 A9 2.15975 0.00004 0.00112 0.00003 0.00116 2.16091 A10 2.18011 0.00051 0.00029 0.00015 0.00044 2.18055 A11 1.99688 -0.00023 -0.00015 -0.00004 -0.00020 1.99668 A12 2.10614 -0.00028 -0.00012 -0.00011 -0.00024 2.10590 D1 0.00015 0.00012 -0.00246 -0.00021 -0.00268 -0.00252 D2 3.12873 0.00020 -0.00353 -0.00047 -0.00400 3.12473 D3 -3.13544 0.00010 -0.00113 0.00060 -0.00053 -3.13597 D4 -0.00686 0.00018 -0.00219 0.00034 -0.00185 -0.00872 D5 0.30769 0.00016 0.00708 0.00424 0.01132 0.31901 D6 -2.84587 0.00024 0.00712 0.00429 0.01141 -2.83446 D7 -2.84620 0.00023 0.00608 0.00400 0.01008 -2.83612 D8 0.28343 0.00031 0.00612 0.00405 0.01017 0.29359 D9 3.13237 0.00016 -0.00157 -0.00014 -0.00171 3.13066 D10 0.00345 0.00007 -0.00161 -0.00019 -0.00180 0.00165 D11 -0.00175 0.00007 -0.00051 0.00000 -0.00051 -0.00226 D12 -3.13067 -0.00001 -0.00055 -0.00005 -0.00060 -3.13127 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.015148 0.001800 NO RMS Displacement 0.005580 0.001200 NO Predicted change in Energy=-3.064116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848881 -0.235261 -1.504902 2 1 0 -1.885328 -0.263892 -2.584009 3 6 0 -2.620106 -0.999769 -0.728430 4 1 0 -3.337197 -1.699476 -1.167975 5 6 0 -2.060742 -0.039866 1.496187 6 1 0 -2.061528 -0.070684 2.575943 7 6 0 -2.586981 -1.005557 0.739623 8 1 0 -3.050735 -1.883894 1.198806 9 1 0 -1.122388 0.467146 -1.122756 10 1 0 -1.599586 0.851787 1.097690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080102 0.000000 3 C 1.334979 2.127108 0.000000 4 H 2.114835 2.484749 1.094079 0.000000 5 C 3.014896 4.090105 2.486609 3.388422 0.000000 6 H 4.089695 5.166574 3.477656 4.277525 1.080196 7 C 2.485164 3.476912 1.468438 2.164088 1.334869 8 H 3.387105 4.276947 2.163645 2.391176 2.113992 9 H 1.080372 1.803262 2.133188 3.098656 2.827796 10 H 2.831485 3.857629 2.793642 3.829030 1.080051 6 7 8 9 10 6 H 0.000000 7 C 2.126537 0.000000 8 H 2.482492 1.094255 0.000000 9 H 3.853780 2.789685 3.825645 0.000000 10 H 1.802658 2.133750 3.098388 2.303486 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 1.506447 -0.506895 -0.045190 2 1 0 2.582860 -0.473039 0.037335 3 6 0 0.732128 0.575153 0.063305 4 1 0 1.170607 1.560595 0.246744 5 6 0 -1.507106 -0.505915 0.044773 6 1 0 -2.583079 -0.469866 -0.043581 7 6 0 -0.730906 0.574765 -0.062557 8 1 0 -1.169030 1.560364 -0.247043 9 1 0 1.125550 -1.500714 -0.230777 10 1 0 -1.130286 -1.499999 0.235329 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7561061 5.8437678 4.5913014 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 70.7118552002 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000030 0.000110 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) = 0.467649129083E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 0.000019271 -0.000383212 -0.000357000 2 1 -0.000236759 0.000186742 -0.000107351 3 6 0.000460541 -0.000115653 -0.000067027 4 1 -0.000117071 0.000105952 -0.000052427 5 6 -0.000416887 -0.000027619 0.000465576 6 1 0.000164999 -0.000107874 0.000117115 7 6 -0.000462359 0.000121581 0.000126639 8 1 0.000188669 -0.000134363 0.000023716 9 1 0.000291495 0.000053590 0.000020975 10 1 0.000108101 0.000300856 -0.000170215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465576 RMS 0.000230718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752563 RMS 0.000265604 Search for a local minimum. Step number 19 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 6 9 7 10 11 12 13 14 15 16 17 18 19 DE= -6.25D-06 DEPred=-3.06D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7557D-02 Trust test= 2.04D+00 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00361 0.02474 0.03036 0.03506 0.07558 Eigenvalues --- 0.07841 0.09181 0.09308 0.10076 0.11204 Eigenvalues --- 0.12773 0.15778 0.24397 0.25540 0.25989 Eigenvalues --- 0.26912 0.27088 0.30182 0.35279 0.36789 Eigenvalues --- 0.42444 0.70879 0.79800 1.35698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.59807292D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.37184 -2.57625 0.00842 0.26575 -0.06975 Iteration 1 RMS(Cart)= 0.01640949 RMS(Int)= 0.00011925 Iteration 2 RMS(Cart)= 0.00019789 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04110 0.00011 -0.00041 0.00002 -0.00039 2.04071 R2 2.52275 0.00022 0.00044 -0.00003 0.00040 2.52315 R3 2.04161 0.00024 -0.00053 -0.00006 -0.00059 2.04101 R4 2.06751 0.00003 -0.00034 -0.00002 -0.00036 2.06715 R5 2.77495 0.00055 -0.00098 -0.00004 -0.00101 2.77393 R6 2.04127 0.00012 0.00010 0.00000 0.00010 2.04138 R7 2.52254 0.00030 -0.00080 -0.00015 -0.00095 2.52159 R8 2.04100 0.00036 -0.00377 -0.00001 -0.00378 2.03722 R9 2.06784 0.00004 0.00042 0.00004 0.00046 2.06831 A1 2.14889 -0.00009 0.00026 -0.00023 0.00003 2.14892 A2 1.97503 -0.00002 -0.00105 0.00014 -0.00091 1.97412 A3 2.15924 0.00011 0.00077 0.00008 0.00085 2.16009 A4 2.10740 -0.00043 0.00205 0.00001 0.00206 2.10946 A5 2.17817 0.00075 -0.00245 -0.00025 -0.00270 2.17546 A6 1.99754 -0.00032 0.00038 0.00024 0.00061 1.99815 A7 2.14792 0.00001 -0.00088 0.00010 -0.00079 2.14713 A8 1.97433 0.00004 -0.00118 0.00007 -0.00111 1.97322 A9 2.16091 -0.00005 0.00205 -0.00017 0.00188 2.16279 A10 2.18055 0.00044 0.00119 -0.00004 0.00115 2.18169 A11 1.99668 -0.00021 -0.00059 -0.00018 -0.00077 1.99590 A12 2.10590 -0.00024 -0.00058 0.00022 -0.00036 2.10554 D1 -0.00252 0.00020 -0.00471 -0.00023 -0.00493 -0.00746 D2 3.12473 0.00031 -0.00700 -0.00061 -0.00761 3.11712 D3 -3.13597 0.00008 -0.00092 0.00018 -0.00074 -3.13671 D4 -0.00872 0.00020 -0.00322 -0.00020 -0.00342 -0.01214 D5 0.31901 0.00015 0.02301 0.00912 0.03213 0.35114 D6 -2.83446 0.00022 0.02363 0.00953 0.03316 -2.80130 D7 -2.83612 0.00026 0.02086 0.00876 0.02962 -2.80650 D8 0.29359 0.00034 0.02148 0.00917 0.03065 0.32424 D9 3.13066 0.00021 -0.00254 0.00004 -0.00251 3.12815 D10 0.00165 0.00013 -0.00320 -0.00040 -0.00360 -0.00196 D11 -0.00226 0.00008 -0.00046 0.00012 -0.00035 -0.00261 D12 -3.13127 -0.00001 -0.00113 -0.00032 -0.00144 -3.13271 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.043237 0.001800 NO RMS Displacement 0.016420 0.001200 NO Predicted change in Energy=-7.963102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845461 -0.239216 -1.505552 2 1 0 -1.883363 -0.266529 -2.584439 3 6 0 -2.625372 -0.994872 -0.728723 4 1 0 -3.355218 -1.682501 -1.165857 5 6 0 -2.065432 -0.036774 1.496327 6 1 0 -2.060945 -0.072868 2.575966 7 6 0 -2.581620 -1.006188 0.738483 8 1 0 -3.027855 -1.894435 1.196546 9 1 0 -1.107350 0.451176 -1.124666 10 1 0 -1.620856 0.862741 1.102091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079898 0.000000 3 C 1.335193 2.127145 0.000000 4 H 2.116088 2.486706 1.093890 0.000000 5 C 3.016728 4.091282 2.486429 3.385143 0.000000 6 H 4.090586 5.167090 3.477016 4.274027 1.080251 7 C 2.483116 3.475121 1.467901 2.163877 1.334369 8 H 3.382180 4.272680 2.162838 2.394376 2.113535 9 H 1.080057 1.802286 2.133592 3.099546 2.832953 10 H 2.839816 3.864539 2.794934 3.824899 1.078052 6 7 8 9 10 6 H 0.000000 7 C 2.125684 0.000000 8 H 2.481093 1.094501 0.000000 9 H 3.857284 2.787239 3.818148 0.000000 10 H 1.800375 2.132644 3.096867 2.321965 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 1.506869 -0.506455 -0.049147 2 1 0 2.582877 -0.473439 0.036270 3 6 0 0.731970 0.574286 0.070317 4 1 0 1.167343 1.557549 0.270913 5 6 0 -1.508270 -0.504227 0.048732 6 1 0 -2.583522 -0.466465 -0.047970 7 6 0 -0.729343 0.572827 -0.068604 8 1 0 -1.164244 1.556024 -0.273821 9 1 0 1.127869 -1.497491 -0.250965 10 1 0 -1.137674 -1.494758 0.257786 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7888876 5.8363169 4.5947687 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 70.7162916547 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000106 0.000249 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) = 0.467491819042E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.000148693 -0.000860337 -0.000401710 2 1 -0.000409357 0.000309507 -0.000232712 3 6 0.000948032 0.000247551 -0.000494322 4 1 -0.000095526 0.000116740 -0.000130337 5 6 -0.000653785 -0.000233383 0.001178926 6 1 0.000246633 -0.000171089 0.000211928 7 6 -0.000838847 -0.000550160 0.000321851 8 1 0.000123741 -0.000085964 0.000014981 9 1 0.000352528 0.000112136 0.000173431 10 1 0.000475275 0.001115000 -0.000642036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178926 RMS 0.000505741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361129 RMS 0.000452986 Search for a local minimum. Step number 20 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 6 9 7 10 11 12 13 14 15 16 17 18 19 20 DE= -1.57D-05 DEPred=-7.96D-06 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 8.4853D-01 1.9215D-01 Trust test= 1.98D+00 RLast= 6.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00174 0.02401 0.02904 0.03391 0.07406 Eigenvalues --- 0.07791 0.08027 0.09208 0.09797 0.11194 Eigenvalues --- 0.13018 0.15670 0.24612 0.25682 0.25972 Eigenvalues --- 0.26941 0.27100 0.30750 0.34992 0.38677 Eigenvalues --- 0.41975 0.72234 0.80479 1.57825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.30369623D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.68193 -5.37937 2.50229 0.25489 -0.05973 Iteration 1 RMS(Cart)= 0.03841325 RMS(Int)= 0.00064456 Iteration 2 RMS(Cart)= 0.00100206 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04071 0.00024 -0.00022 0.00005 -0.00016 2.04055 R2 2.52315 -0.00010 0.00032 -0.00006 0.00026 2.52341 R3 2.04101 0.00037 -0.00044 0.00016 -0.00028 2.04073 R4 2.06715 0.00004 -0.00035 0.00000 -0.00035 2.06680 R5 2.77393 0.00107 -0.00130 -0.00018 -0.00148 2.77245 R6 2.04138 0.00022 0.00026 0.00008 0.00034 2.04172 R7 2.52159 0.00097 -0.00116 0.00008 -0.00109 2.52051 R8 2.03722 0.00136 -0.00461 -0.00005 -0.00465 2.03257 R9 2.06831 0.00003 0.00074 0.00006 0.00080 2.06911 A1 2.14892 -0.00006 -0.00058 0.00029 -0.00029 2.14862 A2 1.97412 0.00008 -0.00134 -0.00033 -0.00167 1.97245 A3 2.16009 -0.00002 0.00186 0.00004 0.00189 2.16198 A4 2.10946 -0.00064 0.00242 0.00077 0.00319 2.11265 A5 2.17546 0.00102 -0.00344 -0.00064 -0.00408 2.17139 A6 1.99815 -0.00037 0.00097 -0.00014 0.00083 1.99898 A7 2.14713 0.00006 -0.00093 0.00005 -0.00088 2.14625 A8 1.97322 0.00013 -0.00094 0.00003 -0.00091 1.97232 A9 2.16279 -0.00019 0.00184 -0.00008 0.00176 2.16454 A10 2.18169 0.00022 0.00179 -0.00018 0.00161 2.18330 A11 1.99590 -0.00010 -0.00148 -0.00003 -0.00151 1.99439 A12 2.10554 -0.00012 -0.00028 0.00021 -0.00007 2.10547 D1 -0.00746 0.00034 -0.00584 -0.00048 -0.00632 -0.01377 D2 3.11712 0.00053 -0.00920 -0.00111 -0.01030 3.10682 D3 -3.13671 0.00004 -0.00052 0.00013 -0.00039 -3.13710 D4 -0.01214 0.00023 -0.00388 -0.00050 -0.00438 -0.01652 D5 0.35114 0.00014 0.05449 0.01824 0.07273 0.42387 D6 -2.80130 0.00019 0.05713 0.01928 0.07641 -2.72489 D7 -2.80650 0.00032 0.05134 0.01765 0.06900 -2.73750 D8 0.32424 0.00036 0.05398 0.01870 0.07268 0.39692 D9 3.12815 0.00028 -0.00191 0.00032 -0.00159 3.12656 D10 -0.00196 0.00023 -0.00470 -0.00078 -0.00548 -0.00744 D11 -0.00261 0.00008 0.00048 0.00120 0.00168 -0.00093 D12 -3.13271 0.00003 -0.00231 0.00010 -0.00221 -3.13492 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.098893 0.001800 NO RMS Displacement 0.038462 0.001200 NO Predicted change in Energy=-6.153392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836627 -0.249507 -1.507781 2 1 0 -1.882448 -0.271289 -2.586401 3 6 0 -2.635346 -0.983289 -0.728862 4 1 0 -3.394269 -1.641947 -1.160598 5 6 0 -2.077715 -0.029808 1.498561 6 1 0 -2.058783 -0.078245 2.577739 7 6 0 -2.570027 -1.007587 0.736599 8 1 0 -2.975523 -1.917931 1.190147 9 1 0 -1.070588 0.411890 -1.131031 10 1 0 -1.672146 0.888247 1.111803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079812 0.000000 3 C 1.335329 2.127029 0.000000 4 H 2.117941 2.489422 1.093705 0.000000 5 C 3.023984 4.096749 2.486260 3.376897 0.000000 6 H 4.095139 5.170755 3.476369 4.266597 1.080431 7 C 2.479879 3.472352 1.467117 2.163595 1.333795 8 H 3.370391 4.262459 2.161451 2.403646 2.113336 9 H 1.079908 1.801097 2.134650 3.101388 2.850290 10 H 2.860727 3.881425 2.796149 3.812006 1.075589 6 7 8 9 10 6 H 0.000000 7 C 2.124817 0.000000 8 H 2.479974 1.094924 0.000000 9 H 3.869333 2.784111 3.800620 0.000000 10 H 1.797933 2.130998 3.095087 2.370463 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 1.509399 -0.504377 -0.058547 2 1 0 2.584275 -0.472003 0.039367 3 6 0 0.731156 0.571096 0.085667 4 1 0 1.158708 1.548509 0.326613 5 6 0 -1.512335 -0.500105 0.058022 6 1 0 -2.585501 -0.460191 -0.060521 7 6 0 -0.726337 0.568346 -0.082078 8 1 0 -1.152112 1.544897 -0.334910 9 1 0 1.136902 -1.488894 -0.299739 10 1 0 -1.153574 -1.482084 0.310806 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8808967 5.8090997 4.5995860 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 70.7121522322 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 0.000321 0.000404 Ang= 0.06 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) = 0.467104311235E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 -0.000289878 -0.001353509 -0.000576888 2 1 -0.000606396 0.000490247 -0.000321685 3 6 0.001495368 0.000779202 -0.001117985 4 1 -0.000053551 0.000141004 -0.000205195 5 6 -0.001010882 -0.000632628 0.001897329 6 1 0.000339072 -0.000223837 0.000246005 7 6 -0.001010619 -0.001480194 0.000878255 8 1 -0.000017862 0.000037018 0.000000515 9 1 0.000300342 0.000071621 0.000403155 10 1 0.000854406 0.002171076 -0.001203505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171076 RMS 0.000885083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608013 RMS 0.000727524 Search for a local minimum. Step number 21 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 6 7 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.88D-05 DEPred=-6.15D-06 R= 6.30D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.4853D-01 4.3933D-01 Trust test= 6.30D+00 RLast= 1.46D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00065 0.02363 0.02827 0.03298 0.06844 Eigenvalues --- 0.07697 0.07891 0.09211 0.09791 0.11192 Eigenvalues --- 0.13216 0.15735 0.24838 0.25875 0.25984 Eigenvalues --- 0.26975 0.27137 0.31355 0.34945 0.39552 Eigenvalues --- 0.42519 0.75235 0.79805 1.68579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.65648972D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.37191 -8.18849 0.00000 6.67406 -2.85747 Iteration 1 RMS(Cart)= 0.10570212 RMS(Int)= 0.00849480 Iteration 2 RMS(Cart)= 0.01347172 RMS(Int)= 0.00006791 Iteration 3 RMS(Cart)= 0.00008927 RMS(Int)= 0.00000779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04055 0.00034 0.00062 -0.00042 0.00021 2.04076 R2 2.52341 -0.00050 -0.00191 0.00173 -0.00018 2.52322 R3 2.04073 0.00040 0.00043 -0.00002 0.00041 2.04114 R4 2.06680 0.00003 -0.00030 -0.00027 -0.00057 2.06623 R5 2.77245 0.00178 -0.00125 0.00032 -0.00093 2.77152 R6 2.04172 0.00026 0.00070 -0.00007 0.00063 2.04235 R7 2.52051 0.00157 -0.00108 -0.00041 -0.00149 2.51902 R8 2.03257 0.00261 -0.00437 -0.00058 -0.00495 2.02762 R9 2.06911 -0.00002 0.00109 -0.00010 0.00099 2.07010 A1 2.14862 0.00005 -0.00077 0.00044 -0.00033 2.14829 A2 1.97245 0.00027 -0.00295 0.00139 -0.00156 1.97089 A3 2.16198 -0.00031 0.00356 -0.00185 0.00171 2.16369 A4 2.11265 -0.00085 0.00706 0.00000 0.00706 2.11971 A5 2.17139 0.00124 -0.00804 -0.00073 -0.00877 2.16261 A6 1.99898 -0.00039 0.00086 0.00070 0.00155 2.00053 A7 2.14625 0.00013 -0.00006 0.00009 0.00003 2.14628 A8 1.97232 0.00023 0.00053 0.00016 0.00068 1.97300 A9 2.16454 -0.00036 -0.00054 -0.00022 -0.00077 2.16378 A10 2.18330 -0.00028 0.00050 -0.00141 -0.00093 2.18238 A11 1.99439 0.00015 -0.00253 -0.00021 -0.00275 1.99164 A12 2.10547 0.00013 0.00210 0.00161 0.00370 2.10916 D1 -0.01377 0.00051 -0.00966 0.00026 -0.00940 -0.02317 D2 3.10682 0.00080 -0.01611 -0.00136 -0.01747 3.08934 D3 -3.13710 -0.00003 -0.00019 0.00121 0.00103 -3.13608 D4 -0.01652 0.00026 -0.00664 -0.00040 -0.00705 -0.02356 D5 0.42387 0.00015 0.17869 0.03869 0.21738 0.64125 D6 -2.72489 0.00009 0.18963 0.03759 0.22721 -2.49768 D7 -2.73750 0.00042 0.17269 0.03716 0.20988 -2.52763 D8 0.39692 0.00035 0.18364 0.03607 0.21970 0.61662 D9 3.12656 0.00030 0.00091 -0.00181 -0.00089 3.12567 D10 -0.00744 0.00037 -0.01066 -0.00064 -0.01131 -0.01875 D11 -0.00093 0.00004 0.00773 -0.00468 0.00306 0.00214 D12 -3.13492 0.00010 -0.00384 -0.00351 -0.00736 3.14091 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.300590 0.001800 NO RMS Displacement 0.116026 0.001200 NO Predicted change in Energy=-4.915312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810032 -0.283951 -1.518021 2 1 0 -1.886395 -0.283481 -2.595239 3 6 0 -2.658282 -0.945960 -0.727411 4 1 0 -3.498174 -1.512161 -1.139151 5 6 0 -2.119064 -0.011484 1.510645 6 1 0 -2.054289 -0.091490 2.586494 7 6 0 -2.534802 -1.010816 0.732566 8 1 0 -2.816458 -1.977986 1.162988 9 1 0 -0.965237 0.283368 -1.155886 10 1 0 -1.830740 0.954494 1.143192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079922 0.000000 3 C 1.335233 2.126845 0.000000 4 H 2.121760 2.495532 1.093404 0.000000 5 C 3.056560 4.121457 2.484532 3.342962 0.000000 6 H 4.116278 5.188006 3.475183 4.240701 1.080762 7 C 2.473614 3.467526 1.466624 2.163968 1.333008 8 H 3.327229 4.226184 2.159562 2.445726 2.115267 9 H 1.080126 1.800441 2.135706 3.104831 2.920385 10 H 2.935341 3.938470 2.792079 3.751508 1.072971 6 7 8 9 10 6 H 0.000000 7 C 2.124407 0.000000 8 H 2.483171 1.095450 0.000000 9 H 3.915605 2.775735 3.730673 0.000000 10 H 1.796435 2.127619 3.093779 2.546619 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 1.522899 -0.493353 -0.084933 2 1 0 2.592385 -0.461651 0.061447 3 6 0 0.726305 0.556439 0.130057 4 1 0 1.123078 1.509178 0.491154 5 6 0 -1.528940 -0.485054 0.084667 6 1 0 -2.593082 -0.446346 -0.100132 7 6 0 -0.718354 0.552646 -0.122792 8 1 0 -1.106811 1.499513 -0.513373 9 1 0 1.175779 -1.450584 -0.445331 10 1 0 -1.202810 -1.434175 0.464239 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2541001 5.6906798 4.6111789 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 70.6683153756 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000517 0.001632 0.000696 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466068539718E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.000661811 -0.002025205 -0.000657770 2 1 -0.000794355 0.000867193 -0.000270058 3 6 0.002294710 0.001443237 -0.002212192 4 1 -0.000005341 0.000153185 -0.000197242 5 6 -0.001355499 -0.001614580 0.002280645 6 1 0.000446301 -0.000216781 0.000113748 7 6 -0.000365606 -0.002404604 0.001968167 8 1 -0.000463954 0.000286580 -0.000015256 9 1 0.000006585 -0.000014003 0.000710707 10 1 0.000898970 0.003524979 -0.001720749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524979 RMS 0.001359223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004004342 RMS 0.001051990 Search for a local minimum. Step number 22 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 20 21 22 DE= -1.04D-04 DEPred=-4.92D-05 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 8.4853D-01 1.3146D+00 Trust test= 2.11D+00 RLast= 4.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.02340 0.02747 0.03249 0.06327 Eigenvalues --- 0.07651 0.07880 0.09246 0.09775 0.11193 Eigenvalues --- 0.13218 0.15663 0.24883 0.25878 0.26119 Eigenvalues --- 0.26969 0.27174 0.31747 0.34653 0.39646 Eigenvalues --- 0.43042 0.71053 0.80006 1.09603 RFO step: Lambda=-5.32662402D-05 EMin= 6.55191075D-04 Quartic linear search produced a step of 0.10338. Iteration 1 RMS(Cart)= 0.02526121 RMS(Int)= 0.00027481 Iteration 2 RMS(Cart)= 0.00035444 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04076 0.00033 0.00002 0.00033 0.00035 2.04111 R2 2.52322 -0.00137 -0.00002 -0.00087 -0.00089 2.52233 R3 2.04114 0.00024 0.00004 0.00072 0.00077 2.04191 R4 2.06623 0.00000 -0.00006 0.00039 0.00033 2.06657 R5 2.77152 0.00256 -0.00010 0.00148 0.00139 2.77291 R6 2.04235 0.00016 0.00006 -0.00001 0.00005 2.04240 R7 2.51902 0.00166 -0.00015 0.00005 -0.00011 2.51891 R8 2.02762 0.00400 -0.00051 0.00272 0.00221 2.02983 R9 2.07010 -0.00014 0.00010 -0.00027 -0.00017 2.06993 A1 2.14829 0.00031 -0.00003 0.00011 0.00008 2.14837 A2 1.97089 0.00054 -0.00016 0.00079 0.00063 1.97152 A3 2.16369 -0.00083 0.00018 -0.00081 -0.00064 2.16305 A4 2.11971 -0.00087 0.00073 -0.00005 0.00068 2.12039 A5 2.16261 0.00127 -0.00091 0.00164 0.00073 2.16335 A6 2.00053 -0.00039 0.00016 -0.00152 -0.00136 1.99918 A7 2.14628 0.00019 0.00000 0.00119 0.00119 2.14747 A8 1.97300 0.00030 0.00007 0.00117 0.00124 1.97424 A9 2.16378 -0.00048 -0.00008 -0.00232 -0.00240 2.16138 A10 2.18238 -0.00117 -0.00010 -0.00160 -0.00169 2.18068 A11 1.99164 0.00057 -0.00028 -0.00039 -0.00067 1.99097 A12 2.10916 0.00060 0.00038 0.00198 0.00236 2.11152 D1 -0.02317 0.00073 -0.00097 0.00511 0.00414 -0.01904 D2 3.08934 0.00123 -0.00181 0.00830 0.00649 3.09583 D3 -3.13608 -0.00027 0.00011 0.00078 0.00089 -3.13519 D4 -0.02356 0.00023 -0.00073 0.00397 0.00324 -0.02032 D5 0.64125 0.00007 0.02247 0.02143 0.04391 0.68516 D6 -2.49768 -0.00027 0.02349 0.02376 0.04725 -2.45044 D7 -2.52763 0.00053 0.02170 0.02444 0.04614 -2.48149 D8 0.61662 0.00019 0.02271 0.02677 0.04948 0.66610 D9 3.12567 0.00023 -0.00009 0.00459 0.00450 3.13016 D10 -0.01875 0.00059 -0.00117 0.00211 0.00094 -0.01782 D11 0.00214 -0.00009 0.00032 0.00131 0.00163 0.00377 D12 3.14091 0.00027 -0.00076 -0.00117 -0.00193 3.13898 Item Value Threshold Converged? Maximum Force 0.004004 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.066907 0.001800 NO RMS Displacement 0.025289 0.001200 NO Predicted change in Energy=-2.942740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803532 -0.292760 -1.521242 2 1 0 -1.891206 -0.282043 -2.597732 3 6 0 -2.659899 -0.938467 -0.726709 4 1 0 -3.516656 -1.483133 -1.133183 5 6 0 -2.129755 -0.008171 1.514718 6 1 0 -2.053155 -0.093148 2.589435 7 6 0 -2.527805 -1.011669 0.732858 8 1 0 -2.783309 -1.989086 1.156163 9 1 0 -0.942010 0.252252 -1.163066 10 1 0 -1.866146 0.966759 1.148937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 C 1.334760 2.126618 0.000000 4 H 2.121880 2.495918 1.093579 0.000000 5 C 3.066670 4.128456 2.484049 3.333225 0.000000 6 H 4.123084 5.193130 3.475559 4.234593 1.080789 7 C 2.474342 3.468492 1.467359 2.163842 1.332951 8 H 3.317527 4.219190 2.159685 2.456602 2.116535 9 H 1.080531 1.801307 2.135266 3.105037 2.940933 10 H 2.952992 3.949387 2.788902 3.732858 1.074139 6 7 8 9 10 6 H 0.000000 7 C 2.125054 0.000000 8 H 2.486358 1.095360 0.000000 9 H 3.928767 2.776107 3.713866 0.000000 10 H 1.798168 2.127227 3.094876 2.590349 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 1.527786 -0.489335 -0.090501 2 1 0 2.594820 -0.458503 0.074179 3 6 0 0.724729 0.552035 0.138045 4 1 0 1.112482 1.497999 0.526264 5 6 0 -1.533540 -0.481618 0.090295 6 1 0 -2.595030 -0.446559 -0.109995 7 6 0 -0.717757 0.549061 -0.130967 8 1 0 -1.096243 1.488082 -0.549061 9 1 0 1.188420 -1.439053 -0.478334 10 1 0 -1.211760 -1.422821 0.495718 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3596573 5.6555867 4.6108553 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 70.6481502549 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000506 -0.000149 Ang= -0.06 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) = 0.465581138339E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 -0.000477492 -0.001583680 -0.000647950 2 1 -0.000617681 0.000733209 -0.000161963 3 6 0.001670490 0.001284946 -0.001796984 4 1 0.000038806 0.000147760 -0.000176601 5 6 -0.001084927 -0.001431176 0.001848802 6 1 0.000294077 -0.000145915 0.000008110 7 6 0.000209204 -0.002360939 0.001677353 8 1 -0.000562334 0.000345974 0.000038785 9 1 -0.000140150 -0.000084999 0.000627696 10 1 0.000670007 0.003094821 -0.001417245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094821 RMS 0.001153297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003456030 RMS 0.000898887 Search for a local minimum. Step number 23 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 21 22 23 DE= -4.87D-05 DEPred=-2.94D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-02 DXNew= 1.4270D+00 2.8247D-01 Trust test= 1.66D+00 RLast= 9.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.02284 0.02585 0.03171 0.05152 Eigenvalues --- 0.07605 0.07877 0.09191 0.09763 0.11196 Eigenvalues --- 0.13129 0.15487 0.23670 0.24955 0.26023 Eigenvalues --- 0.26823 0.27206 0.29945 0.34414 0.37233 Eigenvalues --- 0.41338 0.50599 0.80036 0.84443 RFO step: Lambda=-6.64687281D-05 EMin= 8.15453575D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02131523 RMS(Int)= 0.00026084 Iteration 2 RMS(Cart)= 0.00028749 RMS(Int)= 0.00000910 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00022 0.00070 -0.00005 0.00065 2.04175 R2 2.52233 -0.00114 -0.00179 -0.00029 -0.00208 2.52025 R3 2.04191 0.00005 0.00153 0.00036 0.00189 2.04380 R4 2.06657 -0.00004 0.00066 0.00029 0.00095 2.06752 R5 2.77291 0.00213 0.00278 0.00225 0.00503 2.77794 R6 2.04240 0.00004 0.00010 -0.00069 -0.00058 2.04181 R7 2.51891 0.00136 -0.00022 0.00114 0.00092 2.51983 R8 2.02983 0.00346 0.00441 0.00619 0.01060 2.04043 R9 2.06993 -0.00016 -0.00034 -0.00116 -0.00150 2.06843 A1 2.14837 0.00034 0.00015 0.00080 0.00092 2.14929 A2 1.97152 0.00050 0.00126 0.00226 0.00349 1.97501 A3 2.16305 -0.00082 -0.00128 -0.00292 -0.00422 2.15883 A4 2.12039 -0.00067 0.00135 -0.00383 -0.00249 2.11790 A5 2.16335 0.00090 0.00147 0.00470 0.00616 2.16951 A6 1.99918 -0.00022 -0.00272 -0.00083 -0.00355 1.99562 A7 2.14747 0.00012 0.00238 0.00069 0.00305 2.15052 A8 1.97424 0.00022 0.00249 0.00083 0.00330 1.97755 A9 2.16138 -0.00034 -0.00479 -0.00147 -0.00628 2.15510 A10 2.18068 -0.00121 -0.00339 -0.00257 -0.00597 2.17471 A11 1.99097 0.00065 -0.00135 0.00258 0.00123 1.99220 A12 2.11152 0.00057 0.00471 0.00003 0.00474 2.11626 D1 -0.01904 0.00060 0.00827 0.01152 0.01979 0.00076 D2 3.09583 0.00101 0.01298 0.01354 0.02653 3.12236 D3 -3.13519 -0.00025 0.00178 0.00462 0.00639 -3.12879 D4 -0.02032 0.00017 0.00649 0.00664 0.01313 -0.00719 D5 0.68516 0.00012 0.08781 -0.05640 0.03142 0.71658 D6 -2.45044 -0.00033 0.09450 -0.06460 0.02989 -2.42055 D7 -2.48149 0.00050 0.09228 -0.05455 0.03773 -2.44375 D8 0.66610 0.00005 0.09897 -0.06276 0.03621 0.70231 D9 3.13016 0.00004 0.00899 -0.00015 0.00885 3.13901 D10 -0.01782 0.00051 0.00187 0.00860 0.01047 -0.00735 D11 0.00377 -0.00013 0.00326 -0.00427 -0.00100 0.00277 D12 3.13898 0.00035 -0.00386 0.00448 0.00061 3.13959 Item Value Threshold Converged? Maximum Force 0.003456 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.058402 0.001800 NO RMS Displacement 0.021344 0.001200 NO Predicted change in Energy=-7.235276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796746 -0.300977 -1.524679 2 1 0 -1.903833 -0.267678 -2.599292 3 6 0 -2.655894 -0.934937 -0.725550 4 1 0 -3.525844 -1.461735 -1.128893 5 6 0 -2.140672 -0.006343 1.518898 6 1 0 -2.052310 -0.090360 2.592476 7 6 0 -2.522465 -1.016096 0.736152 8 1 0 -2.762456 -1.998991 1.153759 9 1 0 -0.919330 0.221347 -1.168260 10 1 0 -1.893922 0.976305 1.145565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080449 0.000000 3 C 1.333659 2.126438 0.000000 4 H 2.119856 2.493746 1.094082 0.000000 5 C 3.077085 4.133265 2.483000 3.323802 0.000000 6 H 4.130452 5.196916 3.476625 4.230905 1.080480 7 C 2.479802 3.473906 1.470022 2.164199 1.333438 8 H 3.315098 4.221382 2.162260 2.466151 2.119101 9 H 1.081533 1.804506 2.132753 3.102939 2.960462 10 H 2.961603 3.946080 2.781100 3.712192 1.079750 6 7 8 9 10 6 H 0.000000 7 C 2.126963 0.000000 8 H 2.493409 1.094566 0.000000 9 H 3.940043 2.779944 3.703888 0.000000 10 H 1.804553 2.128931 3.099485 2.621751 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 1.534191 -0.483741 -0.095796 2 1 0 2.596262 -0.457318 0.100869 3 6 0 0.722721 0.547622 0.141804 4 1 0 1.102254 1.487169 0.554383 5 6 0 -1.536934 -0.480537 0.095602 6 1 0 -2.596111 -0.455182 -0.116383 7 6 0 -0.720542 0.547699 -0.137403 8 1 0 -1.092935 1.481896 -0.569459 9 1 0 1.202135 -1.424691 -0.513008 10 1 0 -1.208220 -1.418132 0.518359 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4315905 5.6206339 4.6054607 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 70.6124936460 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000666 0.000312 -0.000873 Ang= -0.13 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) = 0.464757660579E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 0.000237155 -0.000105990 -0.000235275 2 1 -0.000059634 0.000142320 0.000075653 3 6 -0.000082388 0.000300535 -0.000061986 4 1 -0.000015025 0.000197561 -0.000007289 5 6 -0.000138393 -0.000236643 0.000042735 6 1 -0.000121714 0.000047322 -0.000134994 7 6 0.001078879 -0.001186702 0.000228452 8 1 -0.000491744 0.000292627 0.000101009 9 1 -0.000373003 -0.000157203 0.000156907 10 1 -0.000034132 0.000706174 -0.000165212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186702 RMS 0.000368898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810164 RMS 0.000286838 Search for a local minimum. Step number 24 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 21 22 23 24 DE= -8.23D-05 DEPred=-7.24D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 1.4270D+00 2.4132D-01 Trust test= 1.14D+00 RLast= 8.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00066 0.02244 0.02490 0.03294 0.05573 Eigenvalues --- 0.07592 0.07876 0.09228 0.09758 0.11193 Eigenvalues --- 0.13051 0.15221 0.20545 0.24921 0.25995 Eigenvalues --- 0.26806 0.27152 0.29272 0.34615 0.36350 Eigenvalues --- 0.40787 0.53029 0.80051 0.84203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-6.35108855D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23997 -0.23997 Iteration 1 RMS(Cart)= 0.04115226 RMS(Int)= 0.00072744 Iteration 2 RMS(Cart)= 0.00111518 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04175 -0.00006 0.00016 -0.00049 -0.00034 2.04141 R2 2.52025 -0.00018 -0.00050 -0.00014 -0.00064 2.51961 R3 2.04380 -0.00033 0.00045 -0.00048 -0.00002 2.04378 R4 2.06752 -0.00008 0.00023 -0.00067 -0.00044 2.06707 R5 2.77794 0.00012 0.00121 0.00074 0.00195 2.77988 R6 2.04181 -0.00015 -0.00014 -0.00057 -0.00071 2.04110 R7 2.51983 0.00016 0.00022 -0.00042 -0.00019 2.51964 R8 2.04043 0.00069 0.00254 0.00087 0.00342 2.04385 R9 2.06843 -0.00012 -0.00036 -0.00078 -0.00114 2.06729 A1 2.14929 0.00022 0.00022 0.00125 0.00147 2.15076 A2 1.97501 0.00017 0.00084 0.00072 0.00155 1.97656 A3 2.15883 -0.00039 -0.00101 -0.00201 -0.00303 2.15580 A4 2.11790 0.00004 -0.00060 0.00248 0.00188 2.11978 A5 2.16951 -0.00020 0.00148 -0.00398 -0.00251 2.16700 A6 1.99562 0.00016 -0.00085 0.00139 0.00053 1.99615 A7 2.15052 -0.00003 0.00073 0.00037 0.00110 2.15162 A8 1.97755 -0.00004 0.00079 -0.00020 0.00059 1.97814 A9 2.15510 0.00007 -0.00151 -0.00019 -0.00170 2.15341 A10 2.17471 -0.00081 -0.00143 -0.00439 -0.00583 2.16888 A11 1.99220 0.00050 0.00030 0.00182 0.00211 1.99431 A12 2.11626 0.00031 0.00114 0.00260 0.00373 2.11999 D1 0.00076 0.00006 0.00475 0.00003 0.00479 0.00554 D2 3.12236 0.00021 0.00637 -0.00671 -0.00035 3.12201 D3 -3.12879 -0.00015 0.00153 0.00440 0.00593 -3.12286 D4 -0.00719 0.00001 0.00315 -0.00235 0.00080 -0.00639 D5 0.71658 0.00022 0.00754 0.07393 0.08147 0.79805 D6 -2.42055 -0.00028 0.00717 0.06766 0.07484 -2.34571 D7 -2.44375 0.00036 0.00906 0.06763 0.07668 -2.36707 D8 0.70231 -0.00013 0.00869 0.06135 0.07005 0.77235 D9 3.13901 -0.00036 0.00212 -0.00769 -0.00557 3.13344 D10 -0.00735 0.00016 0.00251 -0.00100 0.00152 -0.00583 D11 0.00277 -0.00008 -0.00024 -0.00478 -0.00502 -0.00226 D12 3.13959 0.00044 0.00015 0.00191 0.00206 -3.14153 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.108069 0.001800 NO RMS Displacement 0.041233 0.001200 NO Predicted change in Energy=-1.513465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.788577 -0.314101 -1.529832 2 1 0 -1.908209 -0.265663 -2.602363 3 6 0 -2.660748 -0.920498 -0.724011 4 1 0 -3.554898 -1.412524 -1.117599 5 6 0 -2.156194 -0.002506 1.523940 6 1 0 -2.054501 -0.091240 2.595578 7 6 0 -2.506318 -1.019207 0.735578 8 1 0 -2.706765 -2.014663 1.142576 9 1 0 -0.886153 0.167631 -1.178755 10 1 0 -1.951110 0.993305 1.155065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080269 0.000000 3 C 1.333322 2.126813 0.000000 4 H 2.120462 2.496278 1.093849 0.000000 5 C 3.091562 4.142116 2.480034 3.304883 0.000000 6 H 4.139974 5.202924 3.474891 4.217186 1.080103 7 C 2.478792 3.473819 1.471051 2.165291 1.333335 8 H 3.297991 4.209663 2.164130 2.488029 2.120694 9 H 1.081522 1.805271 2.130729 3.102069 2.991072 10 H 2.990719 3.962967 2.774375 3.677656 1.081558 6 7 8 9 10 6 H 0.000000 7 C 2.127172 0.000000 8 H 2.497242 1.093964 0.000000 9 H 3.959500 2.774562 3.669552 0.000000 10 H 1.806102 2.129421 3.101458 2.694918 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 1.541411 -0.476607 -0.103774 2 1 0 2.598875 -0.454312 0.115897 3 6 0 0.719243 0.539955 0.157740 4 1 0 1.083219 1.466192 0.611733 5 6 0 -1.543174 -0.474503 0.103788 6 1 0 -2.598443 -0.453812 -0.125565 7 6 0 -0.718373 0.540866 -0.154111 8 1 0 -1.075691 1.461407 -0.624945 9 1 0 1.220946 -1.400005 -0.566730 10 1 0 -1.223546 -1.397730 0.567748 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6052008 5.5688600 4.6124522 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 70.5926042719 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000219 0.000950 -0.000220 Ang= -0.11 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) = 0.464625779970E-01 A.U. after 12 cycles NFock= 11 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 0.000291938 -0.000109111 -0.000016748 2 1 -0.000052117 0.000130007 0.000067606 3 6 0.000184112 -0.000415711 0.000097430 4 1 -0.000181521 0.000303980 0.000094632 5 6 0.000003834 0.000188917 -0.000362092 6 1 -0.000046497 0.000039752 -0.000037867 7 6 0.000695547 -0.000252963 -0.000092718 8 1 -0.000398466 0.000130930 0.000054645 9 1 -0.000333683 0.000089396 0.000035069 10 1 -0.000163146 -0.000105198 0.000160042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695547 RMS 0.000228272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368345 RMS 0.000174708 Search for a local minimum. Step number 25 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 22 23 24 25 DE= -1.32D-05 DEPred=-1.51D-05 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.4270D+00 4.5738D-01 Trust test= 8.71D-01 RLast= 1.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00096 0.02168 0.02463 0.03288 0.05323 Eigenvalues --- 0.07565 0.07880 0.09208 0.09771 0.11185 Eigenvalues --- 0.12799 0.14368 0.17292 0.24964 0.25959 Eigenvalues --- 0.26845 0.27196 0.29579 0.34720 0.36951 Eigenvalues --- 0.40585 0.54963 0.79878 0.84546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.99043735D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80408 0.29873 -0.10281 Iteration 1 RMS(Cart)= 0.01108943 RMS(Int)= 0.00004969 Iteration 2 RMS(Cart)= 0.00007108 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04141 -0.00006 0.00013 -0.00023 -0.00009 2.04132 R2 2.51961 -0.00006 -0.00009 0.00006 -0.00003 2.51959 R3 2.04378 -0.00023 0.00020 -0.00045 -0.00025 2.04353 R4 2.06707 -0.00002 0.00018 -0.00010 0.00008 2.06716 R5 2.77988 -0.00027 0.00014 -0.00012 0.00002 2.77990 R6 2.04110 -0.00005 0.00008 -0.00016 -0.00008 2.04102 R7 2.51964 -0.00010 0.00013 -0.00002 0.00011 2.51975 R8 2.04385 -0.00018 0.00042 0.00025 0.00067 2.04452 R9 2.06729 -0.00003 0.00007 -0.00030 -0.00023 2.06706 A1 2.15076 0.00008 -0.00019 0.00040 0.00020 2.15096 A2 1.97656 0.00005 0.00005 0.00047 0.00053 1.97709 A3 2.15580 -0.00013 0.00016 -0.00086 -0.00070 2.15510 A4 2.11978 0.00015 -0.00062 0.00006 -0.00057 2.11922 A5 2.16700 -0.00017 0.00112 -0.00003 0.00110 2.16810 A6 1.99615 0.00003 -0.00047 -0.00002 -0.00049 1.99566 A7 2.15162 -0.00003 0.00010 0.00011 0.00021 2.15183 A8 1.97814 -0.00008 0.00022 -0.00048 -0.00026 1.97788 A9 2.15341 0.00010 -0.00031 0.00037 0.00006 2.15346 A10 2.16888 -0.00036 0.00053 -0.00125 -0.00072 2.16817 A11 1.99431 0.00019 -0.00029 0.00101 0.00073 1.99504 A12 2.11999 0.00016 -0.00024 0.00023 -0.00001 2.11998 D1 0.00554 -0.00003 0.00110 0.00045 0.00155 0.00709 D2 3.12201 0.00028 0.00280 0.00076 0.00356 3.12557 D3 -3.12286 -0.00037 -0.00050 -0.00108 -0.00158 -3.12444 D4 -0.00639 -0.00005 0.00119 -0.00077 0.00043 -0.00596 D5 0.79805 -0.00002 -0.01273 -0.00759 -0.02032 0.77772 D6 -2.34571 -0.00033 -0.01159 -0.01036 -0.02195 -2.36766 D7 -2.36707 0.00028 -0.01114 -0.00730 -0.01844 -2.38552 D8 0.77235 -0.00003 -0.01000 -0.01007 -0.02007 0.75228 D9 3.13344 -0.00021 0.00200 -0.00180 0.00020 3.13365 D10 -0.00583 0.00012 0.00078 0.00116 0.00194 -0.00389 D11 -0.00226 -0.00004 0.00088 -0.00096 -0.00008 -0.00234 D12 -3.14153 0.00029 -0.00034 0.00200 0.00166 -3.13988 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.029688 0.001800 NO RMS Displacement 0.011082 0.001200 NO Predicted change in Energy=-3.047161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790358 -0.310734 -1.528051 2 1 0 -1.908286 -0.262530 -2.600731 3 6 0 -2.658826 -0.924937 -0.724168 4 1 0 -3.547222 -1.425310 -1.120374 5 6 0 -2.152036 -0.003922 1.521591 6 1 0 -2.053999 -0.089211 2.593807 7 6 0 -2.509747 -1.020365 0.736205 8 1 0 -2.722475 -2.011694 1.146692 9 1 0 -0.894368 0.180515 -1.174106 10 1 0 -1.936155 0.988722 1.149311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080220 0.000000 3 C 1.333308 2.126872 0.000000 4 H 2.120154 2.495922 1.093892 0.000000 5 C 3.086302 4.137612 2.479624 3.308605 0.000000 6 H 4.136217 5.199471 3.474653 4.220192 1.080062 7 C 2.479506 3.474365 1.471061 2.164999 1.333395 8 H 3.303991 4.214933 2.164534 2.482668 2.120636 9 H 1.081388 1.805430 2.130207 3.101483 2.980357 10 H 2.979615 3.953381 2.773854 3.684367 1.081915 6 7 8 9 10 6 H 0.000000 7 C 2.127308 0.000000 8 H 2.497387 1.093840 0.000000 9 H 3.951539 2.775041 3.678839 0.000000 10 H 1.806211 2.129811 3.101742 2.671476 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 1.539289 -0.478039 -0.102166 2 1 0 2.597287 -0.456337 0.114733 3 6 0 0.719739 0.542114 0.153447 4 1 0 1.087443 1.471440 0.598135 5 6 0 -1.540255 -0.476862 0.101958 6 1 0 -2.596830 -0.456967 -0.121168 7 6 0 -0.719582 0.543293 -0.150480 8 1 0 -1.082304 1.468057 -0.608443 9 1 0 1.214722 -1.405031 -0.554649 10 1 0 -1.215467 -1.404198 0.554840 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5400873 5.5867023 4.6128800 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 70.6013040824 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000141 -0.000343 -0.000156 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) = 0.464587471294E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.000238505 0.000080551 0.000040738 2 1 0.000001756 0.000041808 0.000047484 3 6 -0.000044531 -0.000515520 0.000188316 4 1 -0.000162486 0.000266607 0.000061592 5 6 0.000082769 0.000337803 -0.000342902 6 1 -0.000068378 0.000031924 -0.000023283 7 6 0.000670397 -0.000142630 -0.000226100 8 1 -0.000329811 0.000097562 0.000052706 9 1 -0.000196281 0.000070902 -0.000017162 10 1 -0.000191940 -0.000269006 0.000218612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670397 RMS 0.000228116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360332 RMS 0.000152276 Search for a local minimum. Step number 26 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 22 23 24 25 26 DE= -3.83D-06 DEPred=-3.05D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 1.4270D+00 1.2248D-01 Trust test= 1.26D+00 RLast= 4.08D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.02222 0.02447 0.03247 0.05893 Eigenvalues --- 0.07490 0.07879 0.09093 0.09597 0.09826 Eigenvalues --- 0.11234 0.13223 0.15819 0.24835 0.25926 Eigenvalues --- 0.26837 0.27188 0.30127 0.34260 0.37101 Eigenvalues --- 0.41304 0.51637 0.79968 0.84407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-1.70767246D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.44143 -1.14352 -0.47385 0.17594 Iteration 1 RMS(Cart)= 0.00579141 RMS(Int)= 0.00001496 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04132 -0.00005 -0.00035 0.00009 -0.00026 2.04106 R2 2.51959 0.00007 0.00014 -0.00001 0.00012 2.51971 R3 2.04353 -0.00014 -0.00070 0.00015 -0.00055 2.04297 R4 2.06716 -0.00001 -0.00018 0.00004 -0.00014 2.06702 R5 2.77990 -0.00031 -0.00028 -0.00019 -0.00047 2.77943 R6 2.04102 -0.00003 -0.00022 0.00015 -0.00007 2.04095 R7 2.51975 -0.00006 -0.00006 0.00019 0.00014 2.51989 R8 2.04452 -0.00036 0.00012 -0.00059 -0.00047 2.04406 R9 2.06706 0.00000 -0.00041 0.00007 -0.00034 2.06672 A1 2.15096 0.00004 0.00057 -0.00005 0.00051 2.15148 A2 1.97709 -0.00001 0.00061 -0.00029 0.00032 1.97741 A3 2.15510 -0.00003 -0.00117 0.00035 -0.00082 2.15428 A4 2.11922 0.00015 0.00018 0.00013 0.00031 2.11953 A5 2.16810 -0.00024 -0.00025 -0.00033 -0.00058 2.16752 A6 1.99566 0.00009 0.00007 0.00024 0.00031 1.99597 A7 2.15183 -0.00004 0.00009 -0.00025 -0.00016 2.15167 A8 1.97788 -0.00007 -0.00078 0.00014 -0.00064 1.97724 A9 2.15346 0.00011 0.00068 0.00010 0.00078 2.15425 A10 2.16817 -0.00019 -0.00172 -0.00024 -0.00197 2.16620 A11 1.99504 0.00011 0.00146 0.00008 0.00154 1.99657 A12 2.11998 0.00008 0.00026 0.00015 0.00040 2.12038 D1 0.00709 -0.00009 0.00018 -0.00028 -0.00010 0.00699 D2 3.12557 0.00016 0.00036 0.00154 0.00189 3.12746 D3 -3.12444 -0.00026 -0.00164 -0.00073 -0.00237 -3.12681 D4 -0.00596 -0.00001 -0.00145 0.00108 -0.00037 -0.00633 D5 0.77772 0.00002 -0.01055 0.00222 -0.00833 0.76939 D6 -2.36766 -0.00026 -0.01461 0.00165 -0.01295 -2.38062 D7 -2.38552 0.00025 -0.01038 0.00392 -0.00646 -2.39198 D8 0.75228 -0.00002 -0.01444 0.00335 -0.01108 0.74120 D9 3.13365 -0.00021 -0.00292 0.00024 -0.00267 3.13097 D10 -0.00389 0.00008 0.00141 0.00085 0.00226 -0.00163 D11 -0.00234 -0.00002 -0.00144 0.00080 -0.00064 -0.00297 D12 -3.13988 0.00027 0.00289 0.00141 0.00430 -3.13557 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.015079 0.001800 NO RMS Displacement 0.005792 0.001200 NO Predicted change in Energy=-2.233496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791169 -0.309042 -1.526387 2 1 0 -1.908002 -0.259357 -2.598980 3 6 0 -2.657995 -0.927698 -0.724039 4 1 0 -3.544329 -1.430718 -1.121310 5 6 0 -2.149228 -0.004857 1.518924 6 1 0 -2.053908 -0.087051 2.591588 7 6 0 -2.510101 -1.022369 0.736252 8 1 0 -2.730455 -2.010697 1.149462 9 1 0 -0.898755 0.186354 -1.170090 10 1 0 -1.929529 0.985969 1.144757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080081 0.000000 3 C 1.333373 2.127104 0.000000 4 H 2.120333 2.496629 1.093820 0.000000 5 C 3.081339 4.132807 2.478177 3.309112 0.000000 6 H 4.132315 5.195476 3.473469 4.220475 1.080023 7 C 2.478958 3.473972 1.470811 2.164928 1.333467 8 H 3.307273 4.218345 2.165212 2.480962 2.120783 9 H 1.081096 1.805260 2.129553 3.101026 2.971706 10 H 2.971735 3.945488 2.772216 3.685515 1.081667 6 7 8 9 10 6 H 0.000000 7 C 2.127252 0.000000 8 H 2.497570 1.093659 0.000000 9 H 3.944534 2.773371 3.682727 0.000000 10 H 1.805592 2.130109 3.101857 2.657141 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 1.537306 -0.478725 -0.101583 2 1 0 2.595382 -0.458731 0.114403 3 6 0 0.719623 0.543627 0.151546 4 1 0 1.088833 1.473644 0.593354 5 6 0 -1.537356 -0.478560 0.101162 6 1 0 -2.594936 -0.459638 -0.117051 7 6 0 -0.720004 0.544734 -0.149715 8 1 0 -1.086738 1.471884 -0.599148 9 1 0 1.209757 -1.406674 -0.549233 10 1 0 -1.209707 -1.406944 0.549217 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4875415 5.6022975 4.6174150 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 70.6142907535 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 -0.000222 -0.000146 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) = 0.464548120149E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000051671 0.000122821 0.000048164 2 1 0.000002979 -0.000008666 -0.000006325 3 6 -0.000029181 -0.000576855 0.000003184 4 1 -0.000134114 0.000202069 0.000021445 5 6 -0.000014144 0.000220453 -0.000084920 6 1 -0.000007905 -0.000001542 0.000019304 7 6 0.000388322 0.000129003 -0.000115720 8 1 -0.000173080 0.000026848 0.000022508 9 1 0.000013778 0.000090717 -0.000032777 10 1 -0.000098325 -0.000204848 0.000125138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576855 RMS 0.000158991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250903 RMS 0.000087545 Search for a local minimum. Step number 27 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 22 23 24 25 26 27 DE= -3.94D-06 DEPred=-2.23D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.4270D+00 6.3801D-02 Trust test= 1.76D+00 RLast= 2.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00100 0.02227 0.02457 0.03197 0.05172 Eigenvalues --- 0.06153 0.07695 0.07882 0.09295 0.09776 Eigenvalues --- 0.11553 0.13188 0.15749 0.25124 0.25915 Eigenvalues --- 0.26823 0.27250 0.31603 0.33639 0.36866 Eigenvalues --- 0.43651 0.47786 0.82223 0.84209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.88241663D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28488 -2.74967 1.19953 0.42130 -0.15605 Iteration 1 RMS(Cart)= 0.00233576 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04106 0.00001 -0.00001 -0.00001 -0.00001 2.04104 R2 2.51971 0.00013 0.00004 0.00004 0.00008 2.51979 R3 2.04297 0.00004 -0.00004 -0.00007 -0.00011 2.04286 R4 2.06702 0.00001 -0.00003 -0.00007 -0.00011 2.06691 R5 2.77943 -0.00003 -0.00036 0.00025 -0.00011 2.77932 R6 2.04095 0.00002 0.00012 0.00001 0.00013 2.04107 R7 2.51989 0.00001 0.00020 -0.00015 0.00006 2.51994 R8 2.04406 -0.00025 -0.00084 -0.00003 -0.00087 2.04318 R9 2.06672 0.00002 -0.00003 0.00000 -0.00003 2.06669 A1 2.15148 -0.00004 0.00012 -0.00018 -0.00006 2.15141 A2 1.97741 -0.00004 -0.00023 0.00024 0.00001 1.97741 A3 2.15428 0.00008 0.00012 -0.00005 0.00006 2.15434 A4 2.11953 0.00004 0.00034 0.00014 0.00048 2.12001 A5 2.16752 -0.00008 -0.00073 -0.00005 -0.00078 2.16674 A6 1.99597 0.00004 0.00042 -0.00008 0.00034 1.99631 A7 2.15167 -0.00003 -0.00032 -0.00007 -0.00039 2.15129 A8 1.97724 -0.00002 -0.00008 -0.00024 -0.00033 1.97691 A9 2.15425 0.00005 0.00040 0.00032 0.00071 2.15496 A10 2.16620 0.00013 -0.00086 0.00037 -0.00048 2.16572 A11 1.99657 -0.00007 0.00054 -0.00018 0.00036 1.99693 A12 2.12038 -0.00006 0.00029 -0.00019 0.00010 2.12048 D1 0.00699 -0.00010 -0.00058 -0.00072 -0.00130 0.00569 D2 3.12746 0.00008 0.00145 0.00007 0.00153 3.12899 D3 -3.12681 -0.00015 -0.00130 -0.00127 -0.00257 -3.12938 D4 -0.00633 0.00003 0.00073 -0.00048 0.00025 -0.00608 D5 0.76939 0.00000 0.00236 0.00199 0.00435 0.77374 D6 -2.38062 -0.00015 0.00032 0.00116 0.00149 -2.37913 D7 -2.39198 0.00017 0.00427 0.00273 0.00699 -2.38498 D8 0.74120 0.00002 0.00223 0.00191 0.00414 0.74534 D9 3.13097 -0.00008 -0.00088 -0.00040 -0.00128 3.12969 D10 -0.00163 0.00007 0.00129 0.00048 0.00177 0.00014 D11 -0.00297 -0.00003 0.00048 -0.00141 -0.00093 -0.00391 D12 -3.13557 0.00012 0.00265 -0.00053 0.00211 -3.13346 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.006174 0.001800 NO RMS Displacement 0.002336 0.001200 NO Predicted change in Energy=-6.286344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790433 -0.310028 -1.526458 2 1 0 -1.908469 -0.258434 -2.598821 3 6 0 -2.657751 -0.927987 -0.724032 4 1 0 -3.546415 -1.427451 -1.120427 5 6 0 -2.149844 -0.004576 1.518511 6 1 0 -2.054444 -0.086750 2.591237 7 6 0 -2.508334 -1.023104 0.736016 8 1 0 -2.727974 -2.011467 1.149486 9 1 0 -0.897096 0.183747 -1.170404 10 1 0 -1.932713 0.986585 1.145068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080073 0.000000 3 C 1.333417 2.127101 0.000000 4 H 2.120606 2.497022 1.093763 0.000000 5 C 3.081285 4.132207 2.477833 3.307412 0.000000 6 H 4.132187 5.194949 3.473135 4.218993 1.080090 7 C 2.478436 3.473571 1.470752 2.165061 1.333496 8 H 3.306744 4.218355 2.165394 2.482625 2.120855 9 H 1.081036 1.805209 2.129579 3.101186 2.972391 10 H 2.972962 3.945551 2.772147 3.682943 1.081206 6 7 8 9 10 6 H 0.000000 7 C 2.127115 0.000000 8 H 2.497364 1.093646 0.000000 9 H 3.944942 2.772547 3.681436 0.000000 10 H 1.805068 2.130144 3.101738 2.660538 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 1.537345 -0.478369 -0.102110 2 1 0 2.594950 -0.459265 0.116214 3 6 0 0.719458 0.543636 0.151990 4 1 0 1.087333 1.472050 0.598123 5 6 0 -1.537187 -0.478462 0.101763 6 1 0 -2.594772 -0.459518 -0.116753 7 6 0 -0.719730 0.544304 -0.151076 8 1 0 -1.086562 1.471220 -0.600879 9 1 0 1.210295 -1.405413 -0.551852 10 1 0 -1.210557 -1.405731 0.551752 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4883968 5.6018368 4.6190939 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 70.6159012428 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000039 -0.000024 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) = 0.464531060022E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 -0.000070903 0.000117384 0.000016523 2 1 0.000022213 -0.000034382 -0.000017134 3 6 0.000031106 -0.000378538 -0.000046836 4 1 -0.000078272 0.000115524 0.000009983 5 6 -0.000047173 -0.000021289 0.000063004 6 1 0.000004137 -0.000005707 0.000015834 7 6 0.000185981 0.000188082 -0.000026214 8 1 -0.000079742 0.000002536 0.000002268 9 1 0.000062106 0.000050689 -0.000023065 10 1 -0.000029454 -0.000034299 0.000005638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378538 RMS 0.000096622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181170 RMS 0.000056731 Search for a local minimum. Step number 28 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 22 23 24 25 26 27 28 DE= -1.71D-06 DEPred=-6.29D-07 R= 2.71D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 1.4270D+00 3.1584D-02 Trust test= 2.71D+00 RLast= 1.05D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00099 0.02209 0.02478 0.03248 0.03491 Eigenvalues --- 0.05905 0.07632 0.07887 0.09278 0.09775 Eigenvalues --- 0.12051 0.12999 0.15287 0.22943 0.25839 Eigenvalues --- 0.26688 0.27098 0.28124 0.34465 0.36107 Eigenvalues --- 0.40925 0.52552 0.80877 0.84320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.51737088D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00931 -1.39020 0.46997 -0.10746 0.01838 Iteration 1 RMS(Cart)= 0.00232613 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04104 0.00001 0.00008 -0.00002 0.00007 2.04111 R2 2.51979 0.00008 0.00005 0.00002 0.00007 2.51986 R3 2.04286 0.00007 0.00008 0.00001 0.00009 2.04295 R4 2.06691 0.00001 -0.00004 -0.00002 -0.00005 2.06686 R5 2.77932 0.00006 0.00003 0.00000 0.00004 2.77936 R6 2.04107 0.00002 0.00016 -0.00005 0.00011 2.04119 R7 2.51994 -0.00002 0.00002 -0.00003 -0.00001 2.51993 R8 2.04318 -0.00004 -0.00070 0.00026 -0.00044 2.04274 R9 2.06669 0.00001 0.00010 0.00003 0.00013 2.06682 A1 2.15141 -0.00003 -0.00027 0.00020 -0.00007 2.15135 A2 1.97741 -0.00003 -0.00010 -0.00023 -0.00033 1.97708 A3 2.15434 0.00007 0.00037 0.00003 0.00040 2.15474 A4 2.12001 -0.00001 0.00028 0.00006 0.00034 2.12034 A5 2.16674 0.00003 -0.00042 0.00001 -0.00041 2.16633 A6 1.99631 -0.00001 0.00017 -0.00006 0.00011 1.99642 A7 2.15129 0.00000 -0.00033 0.00010 -0.00023 2.15105 A8 1.97691 0.00001 -0.00012 0.00001 -0.00011 1.97681 A9 2.15496 -0.00001 0.00046 -0.00011 0.00034 2.15530 A10 2.16572 0.00018 0.00030 0.00021 0.00052 2.16624 A11 1.99693 -0.00010 -0.00019 -0.00023 -0.00042 1.99652 A12 2.12048 -0.00008 -0.00013 0.00001 -0.00012 2.12036 D1 0.00569 -0.00009 -0.00122 -0.00070 -0.00192 0.00377 D2 3.12899 0.00001 0.00114 -0.00030 0.00084 3.12983 D3 -3.12938 -0.00006 -0.00194 -0.00001 -0.00195 -3.13133 D4 -0.00608 0.00004 0.00042 0.00039 0.00081 -0.00527 D5 0.77374 -0.00001 0.00425 -0.00052 0.00374 0.77748 D6 -2.37913 -0.00007 0.00311 -0.00090 0.00221 -2.37692 D7 -2.38498 0.00009 0.00647 -0.00014 0.00632 -2.37866 D8 0.74534 0.00002 0.00532 -0.00053 0.00479 0.75013 D9 3.12969 -0.00003 -0.00015 -0.00024 -0.00039 3.12930 D10 0.00014 0.00004 0.00107 0.00018 0.00124 0.00138 D11 -0.00391 -0.00002 -0.00062 -0.00004 -0.00065 -0.00456 D12 -3.13346 0.00005 0.00061 0.00038 0.00098 -3.13248 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.005785 0.001800 NO RMS Displacement 0.002326 0.001200 NO Predicted change in Energy=-3.660871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789852 -0.310957 -1.526954 2 1 0 -1.908805 -0.258552 -2.599212 3 6 0 -2.657478 -0.928037 -0.724128 4 1 0 -3.548285 -1.424400 -1.119529 5 6 0 -2.150742 -0.004220 1.518902 6 1 0 -2.055032 -0.087091 2.591607 7 6 0 -2.506940 -1.023099 0.735829 8 1 0 -2.725272 -2.011964 1.148978 9 1 0 -0.895292 0.181326 -1.171762 10 1 0 -1.935774 0.987529 1.146446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 C 1.333452 2.127125 0.000000 4 H 2.120811 2.497310 1.093734 0.000000 5 C 3.082461 4.133047 2.478185 3.306260 0.000000 6 H 4.133156 5.195708 3.473359 4.217906 1.080150 7 C 2.478215 3.473441 1.470772 2.165131 1.333490 8 H 3.305911 4.217819 2.165183 2.483688 2.120840 9 H 1.081083 1.805080 2.129874 3.101525 2.974937 10 H 2.975639 3.947581 2.772958 3.681336 1.080973 6 7 8 9 10 6 H 0.000000 7 C 2.127027 0.000000 8 H 2.497106 1.093716 0.000000 9 H 3.947149 2.772536 3.680378 0.000000 10 H 1.804860 2.130133 3.101656 2.665831 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 1.537841 -0.478037 -0.102412 2 1 0 2.595159 -0.459167 0.117490 3 6 0 0.719483 0.543472 0.152346 4 1 0 1.085970 1.470573 0.602265 5 6 0 -1.537817 -0.478041 0.102262 6 1 0 -2.595242 -0.458590 -0.117278 7 6 0 -0.719440 0.543609 -0.152073 8 1 0 -1.085602 1.470262 -0.603132 9 1 0 1.211894 -1.404507 -0.554244 10 1 0 -1.212580 -1.404595 0.554168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5006389 5.5978225 4.6186496 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 70.6131889855 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\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000077 0.000022 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) = 0.464524381635E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 -0.000096743 0.000068903 -0.000013638 2 1 0.000018868 -0.000042746 -0.000007281 3 6 0.000069419 -0.000092621 -0.000026400 4 1 -0.000022607 0.000038224 0.000000178 5 6 -0.000032070 -0.000138167 0.000080618 6 1 -0.000004494 -0.000001667 0.000000779 7 6 0.000059108 0.000105252 0.000013096 8 1 -0.000023497 0.000004812 0.000004769 9 1 0.000033123 0.000004925 0.000001790 10 1 -0.000001108 0.000053086 -0.000053910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138167 RMS 0.000052099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083818 RMS 0.000033831 Search for a local minimum. Step number 29 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 22 23 24 25 26 27 28 29 DE= -6.68D-07 DEPred=-3.66D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 9.76D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00098 0.02235 0.02453 0.02829 0.03448 Eigenvalues --- 0.05889 0.07576 0.07894 0.09293 0.09775 Eigenvalues --- 0.10835 0.13184 0.14893 0.19112 0.25900 Eigenvalues --- 0.26658 0.27022 0.27661 0.34723 0.36350 Eigenvalues --- 0.40549 0.53114 0.78059 0.84686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-6.50483031D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.83269 -1.42902 0.75660 -0.20566 0.04539 Iteration 1 RMS(Cart)= 0.00063507 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00000 0.00003 0.00000 0.00002 2.04113 R2 2.51986 0.00000 0.00003 -0.00003 -0.00001 2.51985 R3 2.04295 0.00003 0.00006 -0.00002 0.00005 2.04300 R4 2.06686 0.00000 -0.00001 0.00001 0.00001 2.06686 R5 2.77936 0.00004 0.00002 0.00002 0.00004 2.77940 R6 2.04119 0.00000 0.00001 -0.00003 -0.00002 2.04117 R7 2.51993 -0.00006 -0.00003 -0.00005 -0.00008 2.51985 R8 2.04274 0.00007 0.00005 0.00007 0.00012 2.04286 R9 2.06682 0.00000 0.00008 0.00000 0.00008 2.06690 A1 2.15135 -0.00001 0.00006 -0.00017 -0.00011 2.15123 A2 1.97708 0.00000 -0.00025 0.00025 0.00000 1.97708 A3 2.15474 0.00001 0.00019 -0.00008 0.00011 2.15485 A4 2.12034 -0.00004 0.00007 -0.00011 -0.00004 2.12030 A5 2.16633 0.00007 -0.00002 0.00011 0.00008 2.16641 A6 1.99642 -0.00003 -0.00004 0.00001 -0.00003 1.99639 A7 2.15105 0.00002 0.00000 0.00008 0.00008 2.15113 A8 1.97681 0.00003 0.00002 0.00014 0.00016 1.97696 A9 2.15530 -0.00004 -0.00002 -0.00022 -0.00024 2.15507 A10 2.16624 0.00008 0.00044 0.00000 0.00044 2.16668 A11 1.99652 -0.00004 -0.00035 0.00011 -0.00024 1.99627 A12 2.12036 -0.00004 -0.00009 -0.00012 -0.00021 2.12016 D1 0.00377 -0.00005 -0.00091 -0.00029 -0.00120 0.00257 D2 3.12983 -0.00003 -0.00006 -0.00024 -0.00031 3.12953 D3 -3.13133 0.00000 -0.00040 -0.00018 -0.00058 -3.13190 D4 -0.00527 0.00002 0.00045 -0.00013 0.00032 -0.00495 D5 0.77748 0.00000 0.00011 0.00063 0.00074 0.77822 D6 -2.37692 -0.00002 -0.00013 0.00036 0.00023 -2.37669 D7 -2.37866 0.00002 0.00090 0.00068 0.00158 -2.37708 D8 0.75013 0.00000 0.00066 0.00041 0.00107 0.75120 D9 3.12930 -0.00001 0.00000 -0.00018 -0.00018 3.12912 D10 0.00138 0.00001 0.00026 0.00011 0.00036 0.00174 D11 -0.00456 0.00000 -0.00008 -0.00022 -0.00030 -0.00486 D12 -3.13248 0.00002 0.00017 0.00007 0.00024 -3.13224 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-6.615093D-08 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) 1.3335 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4708 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3335 -DE/DX = -0.0001 ! ! R8 R(5,10) 1.081 -DE/DX = 0.0001 ! ! R9 R(7,8) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.2631 -DE/DX = 0.0 ! ! A2 A(2,1,9) 113.2785 -DE/DX = 0.0 ! ! A3 A(3,1,9) 123.4575 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4867 -DE/DX = 0.0 ! ! A5 A(1,3,7) 124.1217 -DE/DX = 0.0001 ! ! A6 A(4,3,7) 114.3863 -DE/DX = 0.0 ! ! A7 A(6,5,7) 123.2461 -DE/DX = 0.0 ! ! A8 A(6,5,10) 113.2628 -DE/DX = 0.0 ! ! A9 A(7,5,10) 123.4898 -DE/DX = 0.0 ! ! A10 A(3,7,5) 124.1162 -DE/DX = 0.0001 ! ! A11 A(3,7,8) 114.3919 -DE/DX = 0.0 ! ! A12 A(5,7,8) 121.4877 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.2162 -DE/DX = -0.0001 ! ! D2 D(2,1,3,7) 179.3263 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -179.4119 -DE/DX = 0.0 ! ! D4 D(9,1,3,7) -0.3019 -DE/DX = 0.0 ! ! D5 D(1,3,7,5) 44.5461 -DE/DX = 0.0 ! ! D6 D(1,3,7,8) -136.1875 -DE/DX = 0.0 ! ! D7 D(4,3,7,5) -136.2871 -DE/DX = 0.0 ! ! D8 D(4,3,7,8) 42.9792 -DE/DX = 0.0 ! ! D9 D(6,5,7,3) 179.2956 -DE/DX = 0.0 ! ! D10 D(6,5,7,8) 0.0791 -DE/DX = 0.0 ! ! D11 D(10,5,7,3) -0.2612 -DE/DX = 0.0 ! ! D12 D(10,5,7,8) -179.4778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789852 -0.310957 -1.526954 2 1 0 -1.908805 -0.258552 -2.599212 3 6 0 -2.657478 -0.928037 -0.724128 4 1 0 -3.548285 -1.424400 -1.119529 5 6 0 -2.150742 -0.004220 1.518902 6 1 0 -2.055032 -0.087091 2.591607 7 6 0 -2.506940 -1.023099 0.735829 8 1 0 -2.725272 -2.011964 1.148978 9 1 0 -0.895292 0.181326 -1.171762 10 1 0 -1.935774 0.987529 1.146446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 C 1.333452 2.127125 0.000000 4 H 2.120811 2.497310 1.093734 0.000000 5 C 3.082461 4.133047 2.478185 3.306260 0.000000 6 H 4.133156 5.195708 3.473359 4.217906 1.080150 7 C 2.478215 3.473441 1.470772 2.165131 1.333490 8 H 3.305911 4.217819 2.165183 2.483688 2.120840 9 H 1.081083 1.805080 2.129874 3.101525 2.974937 10 H 2.975639 3.947581 2.772958 3.681336 1.080973 6 7 8 9 10 6 H 0.000000 7 C 2.127027 0.000000 8 H 2.497106 1.093716 0.000000 9 H 3.947149 2.772536 3.680378 0.000000 10 H 1.804860 2.130133 3.101656 2.665831 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 1.537841 -0.478037 -0.102412 2 1 0 2.595159 -0.459167 0.117490 3 6 0 0.719483 0.543472 0.152346 4 1 0 1.085970 1.470573 0.602265 5 6 0 -1.537817 -0.478041 0.102262 6 1 0 -2.595242 -0.458590 -0.117278 7 6 0 -0.719440 0.543609 -0.152073 8 1 0 -1.085602 1.470262 -0.603132 9 1 0 1.211894 -1.404507 -0.554244 10 1 0 -1.212580 -1.404595 0.554168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5006389 5.5978225 4.6186496 ********************************************************************** 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 -- -1.03435 -0.94196 -0.80283 -0.68315 -0.61424 Alpha occ. eigenvalues -- -0.54484 -0.53667 -0.47185 -0.43500 -0.41336 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01942 0.06360 0.15998 0.19576 0.21086 Alpha virt. eigenvalues -- 0.21447 0.21751 0.23287 0.23333 0.23592 Alpha virt. eigenvalues -- 0.24265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331114 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112724 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858769 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331118 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851191 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112692 0.000000 0.000000 0.000000 8 H 0.000000 0.858761 0.000000 0.000000 9 H 0.000000 0.000000 0.846229 0.000000 10 H 0.000000 0.000000 0.000000 0.846234 Mulliken charges: 1 1 C -0.331114 2 H 0.148833 3 C -0.112724 4 H 0.141231 5 C -0.331118 6 H 0.148809 7 C -0.112692 8 H 0.141239 9 H 0.153771 10 H 0.153766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 3 C 0.028506 5 C -0.028544 7 C 0.028547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.1421 Z= -0.0004 Tot= 0.1421 N-N= 7.061318898553D+01 E-N=-1.143465945635D+02 KE=-1.311243653227D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C4H6|PTH115|05-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-1.7898516004,-0.3109574276,-1.5269537758|H,-1 .9088051614,-0.2585523835,-2.5992118489|C,-2.657478219,-0.9280371361,- 0.7241276261|H,-3.548285119,-1.4243999142,-1.1195289602|C,-2.150741694 4,-0.004220471,1.5189019465|H,-2.055031585,-0.0870905684,2.5916065375| C,-2.5069404874,-1.0230994673,0.7358288826|H,-2.7252715787,-2.01196405 24,1.1489781889|H,-0.8952922463,0.1813261934,-1.1717619182|H,-1.935774 3483,0.9875293371,1.1464457938||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0464524|RMSD=4.907e-009|RMSF=5.210e-005|Dipole=-0.0333657,-0.0448621 ,0.0006829|PG=C01 [X(C4H6)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 13:40:23 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=1,25=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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-butadiene-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7898516004,-0.3109574276,-1.5269537758 H,0,-1.9088051614,-0.2585523835,-2.5992118489 C,0,-2.657478219,-0.9280371361,-0.7241276261 H,0,-3.548285119,-1.4243999142,-1.1195289602 C,0,-2.1507416944,-0.004220471,1.5189019465 H,0,-2.055031585,-0.0870905684,2.5916065375 C,0,-2.5069404874,-1.0230994673,0.7358288826 H,0,-2.7252715787,-2.0119640524,1.1489781889 H,0,-0.8952922463,0.1813261934,-1.1717619182 H,0,-1.9357743483,0.9875293371,1.1464457938 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) 1.3335 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3335 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.081 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.2631 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 113.2785 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 123.4575 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4867 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 124.1217 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 114.3863 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 123.2461 calculate D2E/DX2 analytically ! ! A8 A(6,5,10) 113.2628 calculate D2E/DX2 analytically ! ! A9 A(7,5,10) 123.4898 calculate D2E/DX2 analytically ! ! A10 A(3,7,5) 124.1162 calculate D2E/DX2 analytically ! ! A11 A(3,7,8) 114.3919 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 121.4877 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.2162 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 179.3263 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -179.4119 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,7) -0.3019 calculate D2E/DX2 analytically ! ! D5 D(1,3,7,5) 44.5461 calculate D2E/DX2 analytically ! ! D6 D(1,3,7,8) -136.1875 calculate D2E/DX2 analytically ! ! D7 D(4,3,7,5) -136.2871 calculate D2E/DX2 analytically ! ! D8 D(4,3,7,8) 42.9792 calculate D2E/DX2 analytically ! ! D9 D(6,5,7,3) 179.2956 calculate D2E/DX2 analytically ! ! D10 D(6,5,7,8) 0.0791 calculate D2E/DX2 analytically ! ! D11 D(10,5,7,3) -0.2612 calculate D2E/DX2 analytically ! ! D12 D(10,5,7,8) -179.4778 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789852 -0.310957 -1.526954 2 1 0 -1.908805 -0.258552 -2.599212 3 6 0 -2.657478 -0.928037 -0.724128 4 1 0 -3.548285 -1.424400 -1.119529 5 6 0 -2.150742 -0.004220 1.518902 6 1 0 -2.055032 -0.087091 2.591607 7 6 0 -2.506940 -1.023099 0.735829 8 1 0 -2.725272 -2.011964 1.148978 9 1 0 -0.895292 0.181326 -1.171762 10 1 0 -1.935774 0.987529 1.146446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 C 1.333452 2.127125 0.000000 4 H 2.120811 2.497310 1.093734 0.000000 5 C 3.082461 4.133047 2.478185 3.306260 0.000000 6 H 4.133156 5.195708 3.473359 4.217906 1.080150 7 C 2.478215 3.473441 1.470772 2.165131 1.333490 8 H 3.305911 4.217819 2.165183 2.483688 2.120840 9 H 1.081083 1.805080 2.129874 3.101525 2.974937 10 H 2.975639 3.947581 2.772958 3.681336 1.080973 6 7 8 9 10 6 H 0.000000 7 C 2.127027 0.000000 8 H 2.497106 1.093716 0.000000 9 H 3.947149 2.772536 3.680378 0.000000 10 H 1.804860 2.130133 3.101656 2.665831 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 1.537841 -0.478037 -0.102412 2 1 0 2.595159 -0.459167 0.117490 3 6 0 0.719483 0.543472 0.152346 4 1 0 1.085970 1.470573 0.602265 5 6 0 -1.537817 -0.478041 0.102262 6 1 0 -2.595242 -0.458590 -0.117278 7 6 0 -0.719440 0.543609 -0.152073 8 1 0 -1.085602 1.470262 -0.603132 9 1 0 1.211894 -1.404507 -0.554244 10 1 0 -1.212580 -1.404595 0.554168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5006389 5.5978225 4.6186496 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 70.6131889855 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\pth115\Desktop\Transition States\pth115-butadiene-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=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) = 0.464524381631E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.16D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.13D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.42D-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=6.73D-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 -- -1.03435 -0.94196 -0.80283 -0.68315 -0.61424 Alpha occ. eigenvalues -- -0.54484 -0.53667 -0.47185 -0.43500 -0.41336 Alpha occ. eigenvalues -- -0.35898 Alpha virt. eigenvalues -- 0.01942 0.06360 0.15998 0.19576 0.21086 Alpha virt. eigenvalues -- 0.21447 0.21751 0.23287 0.23333 0.23592 Alpha virt. eigenvalues -- 0.24265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331114 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112724 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858769 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331118 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851191 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112692 0.000000 0.000000 0.000000 8 H 0.000000 0.858761 0.000000 0.000000 9 H 0.000000 0.000000 0.846229 0.000000 10 H 0.000000 0.000000 0.000000 0.846234 Mulliken charges: 1 1 C -0.331114 2 H 0.148833 3 C -0.112724 4 H 0.141231 5 C -0.331118 6 H 0.148809 7 C -0.112692 8 H 0.141239 9 H 0.153771 10 H 0.153766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 3 C 0.028506 5 C -0.028544 7 C 0.028547 APT charges: 1 1 C -0.427422 2 H 0.195542 3 C -0.085426 4 H 0.149174 5 C -0.427434 6 H 0.195481 7 C -0.085361 8 H 0.149155 9 H 0.168110 10 H 0.168163 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063770 3 C 0.063749 5 C -0.063790 7 C 0.063794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.1421 Z= -0.0004 Tot= 0.1421 N-N= 7.061318898553D+01 E-N=-1.143465945638D+02 KE=-1.311243653200D+01 Exact polarizability: 50.182 0.006 36.616 -3.209 0.006 11.226 Approx polarizability: 30.356 0.004 29.182 -1.596 0.005 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 --- -5.0833 -3.7026 -0.0910 0.1296 0.2088 5.9877 Low frequencies --- 78.2031 281.9991 431.2399 Diagonal vibrational polarizability: 1.8292436 2.9832842 5.6203391 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 -- 78.2019 281.9991 431.2399 Red. masses -- 1.6789 2.2361 1.3823 Frc consts -- 0.0060 0.1048 0.1515 IR Inten -- 0.1984 0.7306 7.4129 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 6 -0.02 -0.06 0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 4 1 -0.15 -0.17 0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 5 6 -0.07 0.06 0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 6 1 -0.04 0.05 -0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 7 6 0.02 -0.06 -0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 8 1 0.15 -0.17 -0.44 0.03 0.04 0.24 -0.12 0.16 0.20 9 1 0.17 0.18 -0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 10 1 -0.17 0.18 0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.5658 675.0820 915.3439 Red. masses -- 1.7117 1.3264 1.5072 Frc consts -- 0.3650 0.3562 0.7440 IR Inten -- 1.8364 0.5680 4.9825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 -0.02 0.02 -0.01 0.12 0.01 0.03 2 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.13 -0.52 -0.16 3 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 4 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 5 6 -0.05 -0.03 0.02 0.02 0.02 0.01 -0.12 0.01 -0.03 6 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 7 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 8 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 9 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 10 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 7 8 9 A A A Frequencies -- 935.3106 972.9552 1038.6027 Red. masses -- 1.1659 1.3855 1.5461 Frc consts -- 0.6009 0.7728 0.9826 IR Inten -- 29.0652 4.7928 38.8502 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 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 -0.07 -0.08 0.00 4 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 -0.19 0.08 -0.20 5 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 6 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 0.12 0.42 -0.20 7 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 8 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 -0.19 -0.08 -0.20 9 1 0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 0.20 -0.09 10 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 -0.34 -0.20 -0.09 10 11 12 A A A Frequencies -- 1045.0574 1046.7540 1136.9140 Red. masses -- 1.3424 1.3382 1.6098 Frc consts -- 0.8638 0.8639 1.2259 IR Inten -- 18.0698 134.7085 0.0651 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 -0.17 0.42 0.08 0.22 -0.42 0.04 0.04 -0.01 3 6 0.00 -0.01 0.03 0.01 0.02 -0.03 0.11 0.06 0.09 4 1 -0.02 0.00 0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 5 6 -0.02 0.04 0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 6 1 0.09 -0.18 -0.44 0.07 -0.21 -0.41 -0.04 0.03 0.01 7 6 0.01 -0.01 -0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 8 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 9 1 -0.09 -0.19 0.45 0.13 0.18 -0.47 0.26 -0.12 0.00 10 1 0.09 -0.20 -0.47 0.13 -0.17 -0.45 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.2467 1285.9484 1328.6041 Red. masses -- 1.1427 1.3868 1.0874 Frc consts -- 1.0676 1.3512 1.1309 IR Inten -- 0.3142 0.2087 10.8998 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 6 -0.04 -0.01 -0.03 -0.10 -0.05 -0.03 -0.03 0.03 0.00 4 1 0.60 -0.28 0.03 0.50 -0.29 0.01 0.14 -0.04 0.02 5 6 0.01 -0.05 0.03 -0.02 0.06 -0.02 -0.02 -0.03 0.01 6 1 0.00 -0.05 0.02 0.01 0.08 -0.04 0.03 0.46 -0.18 7 6 -0.04 0.01 -0.03 0.09 -0.05 0.03 -0.03 -0.03 0.00 8 1 0.60 0.28 0.03 -0.50 -0.29 -0.01 0.14 0.04 0.02 9 1 -0.19 0.12 0.01 -0.33 0.16 0.02 0.46 -0.15 0.04 10 1 -0.19 -0.12 0.01 0.33 0.16 -0.02 0.46 0.15 0.04 16 17 18 A A A Frequencies -- 1350.5186 1778.2292 1789.1469 Red. masses -- 1.2731 8.4032 9.0929 Frc consts -- 1.3681 15.6555 17.1492 IR Inten -- 24.5208 2.3287 0.9376 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 6 -0.08 0.00 -0.02 0.26 -0.33 -0.07 0.38 -0.29 -0.05 4 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 5 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 0.24 0.28 -0.07 6 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 7 6 0.08 0.00 0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 8 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 9 1 0.43 -0.12 0.04 0.11 0.16 0.10 0.11 0.18 0.08 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 -0.10 0.18 -0.08 19 20 21 A A A Frequencies -- 2721.6943 2723.7257 2746.6421 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7150 4.7349 4.8131 IR Inten -- 34.5855 0.0481 73.9172 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 6 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 4 1 -0.13 -0.33 -0.16 0.11 0.29 0.14 0.19 0.50 0.24 5 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 6 1 0.38 0.02 0.07 0.43 0.02 0.08 0.30 0.01 0.05 7 6 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 8 1 -0.13 0.33 -0.16 -0.12 0.30 -0.14 0.19 -0.50 0.24 9 1 0.11 0.39 0.18 -0.11 -0.38 -0.18 0.05 0.21 0.10 10 1 0.10 -0.38 0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 22 23 24 A A A Frequencies -- 2752.7159 2784.7304 2790.7717 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8456 4.8202 4.8386 IR Inten -- 127.9714 140.2538 75.2256 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 0.03 0.01 2 1 -0.24 0.01 -0.05 0.49 0.01 0.10 0.48 0.01 0.10 3 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.20 -0.52 -0.25 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 5 6 -0.03 0.02 -0.01 -0.03 -0.03 0.01 0.03 0.04 -0.01 6 1 0.25 0.01 0.05 0.48 -0.01 0.10 -0.49 0.01 -0.10 7 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 9 1 -0.05 -0.20 -0.09 -0.15 -0.43 -0.21 -0.15 -0.42 -0.21 10 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 83.93896 322.40058 390.75084 X 0.99998 0.00001 0.00663 Y -0.00001 1.00000 -0.00006 Z -0.00663 0.00006 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03187 0.26865 0.22166 Rotational constants (GHZ): 21.50064 5.59782 4.61865 Zero-point vibrational energy 206182.4 (Joules/Mol) 49.27877 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.51 405.73 620.46 865.52 971.29 (Kelvin) 1316.97 1345.70 1399.86 1494.32 1503.60 1506.04 1635.76 1811.77 1850.19 1911.56 1943.09 2558.47 2574.18 3915.91 3918.83 3951.80 3960.54 4006.60 4015.29 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083447 Thermal correction to Enthalpy= 0.084391 Thermal correction to Gibbs Free Energy= 0.051316 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.169 69.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.873 Vibrational 50.586 10.207 7.857 Vibration 1 0.600 1.964 3.936 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249179D-23 -23.603488 -54.349040 Total V=0 0.329653D+13 12.518057 28.823892 Vib (Bot) 0.433435D-35 -35.363076 -81.426492 Vib (Bot) 1 0.263421D+01 0.420651 0.968584 Vib (Bot) 2 0.681061D+00 -0.166814 -0.384104 Vib (Bot) 3 0.403650D+00 -0.393995 -0.907206 Vib (Bot) 4 0.247819D+00 -0.605866 -1.395058 Vib (V=0) 0.573415D+01 0.758469 1.746440 Vib (V=0) 1 0.318124D+01 0.502597 1.157273 Vib (V=0) 2 0.134489D+01 0.128688 0.296314 Vib (V=0) 3 0.114260D+01 0.057894 0.133306 Vib (V=0) 4 0.105804D+01 0.024504 0.056423 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368109D+05 4.565976 10.513548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096743 0.000068903 -0.000013638 2 1 0.000018868 -0.000042747 -0.000007281 3 6 0.000069419 -0.000092620 -0.000026400 4 1 -0.000022607 0.000038223 0.000000178 5 6 -0.000032070 -0.000138167 0.000080618 6 1 -0.000004494 -0.000001667 0.000000779 7 6 0.000059108 0.000105252 0.000013096 8 1 -0.000023497 0.000004812 0.000004769 9 1 0.000033123 0.000004926 0.000001790 10 1 -0.000001108 0.000053085 -0.000053910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138167 RMS 0.000052099 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083819 RMS 0.000033831 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 0.02550 0.02715 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10477 Eigenvalues --- 0.10541 0.10951 0.11242 0.13364 0.14037 Eigenvalues --- 0.26896 0.26929 0.27514 0.27649 0.28099 Eigenvalues --- 0.28167 0.42692 0.77704 0.78872 Angle between quadratic step and forces= 52.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00082750 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R2 2.51986 0.00000 0.00000 -0.00004 -0.00004 2.51982 R3 2.04295 0.00003 0.00000 0.00010 0.00010 2.04305 R4 2.06686 0.00000 0.00000 0.00006 0.00006 2.06692 R5 2.77936 0.00004 0.00000 0.00002 0.00002 2.77938 R6 2.04119 0.00000 0.00000 -0.00006 -0.00006 2.04113 R7 2.51993 -0.00006 0.00000 -0.00011 -0.00011 2.51982 R8 2.04274 0.00007 0.00000 0.00031 0.00031 2.04305 R9 2.06682 0.00000 0.00000 0.00010 0.00010 2.06692 A1 2.15135 -0.00001 0.00000 -0.00009 -0.00009 2.15126 A2 1.97708 0.00000 0.00000 -0.00001 -0.00001 1.97708 A3 2.15474 0.00001 0.00000 0.00009 0.00009 2.15483 A4 2.12034 -0.00004 0.00000 -0.00021 -0.00021 2.12013 A5 2.16633 0.00007 0.00000 0.00046 0.00046 2.16680 A6 1.99642 -0.00003 0.00000 -0.00024 -0.00024 1.99617 A7 2.15105 0.00002 0.00000 0.00021 0.00021 2.15126 A8 1.97681 0.00003 0.00000 0.00027 0.00027 1.97708 A9 2.15530 -0.00004 0.00000 -0.00048 -0.00048 2.15483 A10 2.16624 0.00008 0.00000 0.00056 0.00056 2.16680 A11 1.99652 -0.00004 0.00000 -0.00034 -0.00034 1.99617 A12 2.12036 -0.00004 0.00000 -0.00023 -0.00023 2.12013 D1 0.00377 -0.00005 0.00000 -0.00204 -0.00204 0.00174 D2 3.12983 -0.00003 0.00000 -0.00090 -0.00090 3.12893 D3 -3.13133 0.00000 0.00000 -0.00070 -0.00070 -3.13203 D4 -0.00527 0.00002 0.00000 0.00043 0.00043 -0.00484 D5 0.77748 0.00000 0.00000 0.00049 0.00049 0.77797 D6 -2.37692 -0.00002 0.00000 -0.00019 -0.00019 -2.37711 D7 -2.37866 0.00002 0.00000 0.00155 0.00155 -2.37711 D8 0.75013 0.00000 0.00000 0.00087 0.00087 0.75100 D9 3.12930 -0.00001 0.00000 -0.00037 -0.00037 3.12893 D10 0.00138 0.00001 0.00000 0.00036 0.00036 0.00174 D11 -0.00456 0.00000 0.00000 -0.00028 -0.00028 -0.00484 D12 -3.13248 0.00002 0.00000 0.00045 0.00045 -3.13203 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002058 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-1.939428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C4H6|PTH115|05-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.7898516004,-0.3109574276,-1.5269537758|H,-1.9 088051614,-0.2585523835,-2.5992118489|C,-2.657478219,-0.9280371361,-0. 7241276261|H,-3.548285119,-1.4243999142,-1.1195289602|C,-2.1507416944, -0.004220471,1.5189019465|H,-2.055031585,-0.0870905684,2.5916065375|C, -2.5069404874,-1.0230994673,0.7358288826|H,-2.7252715787,-2.0119640524 ,1.1489781889|H,-0.8952922463,0.1813261934,-1.1717619182|H,-1.93577434 83,0.9875293371,1.1464457938||Version=EM64W-G09RevD.01|State=1-A|HF=0. 0464524|RMSD=4.952e-010|RMSF=5.210e-005|ZeroPoint=0.0785307|Thermal=0. 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000179,0.00000111,-0.00005309,0.00005391|||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby 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 05 13:40:26 2018.