Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5444. 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 14-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_opt min.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.16509 -0.44028 0.95561 H 0.88051 -0.36359 0.74172 C -1.1019 0.74 0.63791 C -2.47134 0.63957 0.91803 H -3.03099 1.51768 1.16421 C -3.11031 -0.607 0.87683 H -2.55593 -1.48863 0.63128 H -4.15616 -0.67741 1.09167 H -0.7407 1.55348 0.24309 H -0.50926 -1.22918 1.33742 The following ModRedundant input section has been read: B 1 6 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,6) 2.951 Frozen ! ! R4 R(1,10) 0.9416 estimate D2E/DX2 ! ! R5 R(3,4) 1.4014 estimate D2E/DX2 ! ! R6 R(3,9) 0.9737 estimate D2E/DX2 ! ! R7 R(4,5) 1.07 estimate D2E/DX2 ! ! R8 R(4,6) 1.4014 estimate D2E/DX2 ! ! R9 R(6,7) 1.07 estimate D2E/DX2 ! ! R10 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,10) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,9) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,9) 120.2269 estimate D2E/DX2 ! ! A7 A(3,4,5) 119.8865 estimate D2E/DX2 ! ! A8 A(3,4,6) 120.2269 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.2269 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.8865 estimate D2E/DX2 ! ! A12 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,9) 0.0 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(10,1,3,9) -180.0 estimate D2E/DX2 ! ! D5 D(1,3,4,5) 150.0597 estimate D2E/DX2 ! ! D6 D(1,3,4,6) -29.9403 estimate D2E/DX2 ! ! D7 D(9,3,4,5) -29.9403 estimate D2E/DX2 ! ! D8 D(9,3,4,6) 150.0597 estimate D2E/DX2 ! ! D9 D(3,4,6,7) 0.0 estimate D2E/DX2 ! ! D10 D(3,4,6,8) 180.0 estimate D2E/DX2 ! ! D11 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(5,4,6,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165090 -0.440276 0.955605 2 1 0 0.880508 -0.363593 0.741725 3 6 0 -1.101902 0.740000 0.637908 4 6 0 -2.471342 0.639567 0.918032 5 1 0 -3.030991 1.517683 1.164213 6 6 0 -3.110314 -0.607004 0.876832 7 1 0 -2.555929 -1.488628 0.631280 8 1 0 -4.156158 -0.677406 1.091666 9 1 0 -0.740695 1.553477 0.243095 10 1 0 -0.509264 -1.229180 1.337424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 C 2.546816 3.503186 1.401400 0.000000 5 H 3.477141 4.360908 2.145501 1.070000 0.000000 6 C 2.950991 4.000520 2.430067 1.401400 2.145501 7 H 2.630654 3.617596 2.661019 2.149092 3.089920 8 H 4.000421 5.058551 3.397561 2.145501 2.467727 9 H 2.194093 2.559705 0.973700 2.070243 2.468845 10 H 0.941600 1.742287 2.172144 2.741870 3.732876 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 H 3.268699 3.563728 4.166809 0.000000 10 H 2.713799 2.180547 3.696577 2.999049 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 -1.524041 -0.538986 -0.093027 2 1 0 -2.577439 -0.471241 0.082080 3 6 0 -0.629930 0.696884 0.118609 4 6 0 0.749727 0.608157 -0.110732 5 1 0 1.292613 1.470737 -0.436506 6 6 0 1.420795 -0.606433 0.085134 7 1 0 0.883282 -1.472408 0.410814 8 1 0 2.474298 -0.668034 -0.091605 9 1 0 -1.025140 1.537257 0.411309 10 1 0 -1.146918 -1.354044 -0.375992 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6654461 6.1242878 4.6473839 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 70.6823906653 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) = 0.104625424400 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0080 ********************************************************************** 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 -- -1.03278 -0.90983 -0.83487 -0.69540 -0.62096 Alpha occ. eigenvalues -- -0.54335 -0.51700 -0.48195 -0.46347 -0.40972 Alpha occ. eigenvalues -- -0.32535 Alpha virt. eigenvalues -- -0.01380 0.05372 0.15664 0.17572 0.19635 Alpha virt. eigenvalues -- 0.21536 0.22640 0.23238 0.23734 0.24729 Alpha virt. eigenvalues -- 0.26903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292141 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858332 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.107406 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142525 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854660 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.295022 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848079 0.000000 0.000000 0.000000 8 H 0.000000 0.856248 0.000000 0.000000 9 H 0.000000 0.000000 0.873777 0.000000 10 H 0.000000 0.000000 0.000000 0.871811 Mulliken charges: 1 1 C -0.292141 2 H 0.141668 3 C -0.107406 4 C -0.142525 5 H 0.145340 6 C -0.295022 7 H 0.151921 8 H 0.143752 9 H 0.126223 10 H 0.128189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022283 3 C 0.018818 4 C 0.002815 6 C 0.000651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1197 Y= 0.0932 Z= 0.0163 Tot= 0.1526 N-N= 7.068239066533D+01 E-N=-1.143714562487D+02 KE=-1.311468511525D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062751687 0.167793675 -0.058528893 2 1 -0.001273563 0.003564247 -0.001189797 3 6 0.104880586 -0.148854702 0.044577776 4 6 -0.059122538 -0.074059397 0.004456630 5 1 -0.004633143 0.008802621 0.000843938 6 6 0.025206916 0.063700804 0.004334901 7 1 -0.003683877 -0.005016460 -0.000794564 8 1 -0.001818189 -0.004809172 -0.000460557 9 1 0.027594598 0.047608518 -0.022682420 10 1 -0.024399103 -0.058730135 0.029442986 ------------------------------------------------------------------- Cartesian Forces: Max 0.167793675 RMS 0.055680769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144855370 RMS 0.032424438 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01226 0.02070 0.02070 Eigenvalues --- 0.02070 0.02349 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.28205 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42101 Eigenvalues --- 0.45389 0.52628 0.596271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.31668364D-02 EMin= 2.36824164D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.05165221 RMS(Int)= 0.01045512 Iteration 2 RMS(Cart)= 0.01407284 RMS(Int)= 0.00029885 Iteration 3 RMS(Cart)= 0.00004229 RMS(Int)= 0.00029660 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029660 Iteration 1 RMS(Cart)= 0.00014666 RMS(Int)= 0.00003460 Iteration 2 RMS(Cart)= 0.00001713 RMS(Int)= 0.00003634 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00003676 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00075 0.00000 -0.00110 -0.00110 2.02091 R2 2.91018 -0.14486 0.00000 -0.26194 -0.26156 2.64862 R3 5.57656 -0.00263 0.00000 0.00000 0.00000 5.57656 R4 1.77937 0.07006 0.00000 0.06851 0.06851 1.84788 R5 2.64826 0.04810 0.00000 0.05872 0.05937 2.70763 R6 1.84003 0.05921 0.00000 0.06454 0.06454 1.90457 R7 2.02201 0.00984 0.00000 0.01436 0.01436 2.03636 R8 2.64826 -0.05566 0.00000 -0.06927 -0.06890 2.57936 R9 2.02201 0.00241 0.00000 0.00351 0.00351 2.02552 R10 2.02201 0.00200 0.00000 0.00292 0.00292 2.02493 A1 2.09241 -0.00592 0.00000 -0.01617 -0.01618 2.07624 A2 2.09241 0.00196 0.00000 0.00535 0.00535 2.09776 A3 2.09836 0.00396 0.00000 0.01082 0.01081 2.10917 A4 2.09241 0.00847 0.00000 0.01634 0.01728 2.10969 A5 2.09241 -0.00967 0.00000 -0.02302 -0.02350 2.06892 A6 2.09836 0.00120 0.00000 0.00668 0.00620 2.10456 A7 2.09241 -0.01023 0.00000 -0.02188 -0.02235 2.07006 A8 2.09836 0.01850 0.00000 0.03842 0.03934 2.13769 A9 2.09241 -0.00827 0.00000 -0.01654 -0.01701 2.07541 A10 2.09836 0.00452 0.00000 0.01236 0.01235 2.11071 A11 2.09241 0.00255 0.00000 0.00696 0.00695 2.09937 A12 2.09241 -0.00707 0.00000 -0.01931 -0.01932 2.07310 D1 3.14159 0.00056 0.00000 0.00362 0.00363 -3.13796 D2 0.00000 -0.00049 0.00000 -0.00311 -0.00312 -0.00312 D3 0.00000 -0.00034 0.00000 -0.00336 -0.00335 -0.00335 D4 3.14159 -0.00139 0.00000 -0.01009 -0.01010 3.13149 D5 2.61904 -0.00024 0.00000 -0.00128 -0.00139 2.61764 D6 -0.52256 -0.00147 0.00000 -0.00863 -0.00881 -0.53136 D7 -0.52256 0.00081 0.00000 0.00547 0.00549 -0.51707 D8 2.61904 -0.00043 0.00000 -0.00188 -0.00192 2.61711 D9 0.00000 -0.00012 0.00000 -0.00102 -0.00098 -0.00098 D10 3.14159 0.00075 0.00000 0.00456 0.00460 -3.13699 D11 3.14159 -0.00135 0.00000 -0.00837 -0.00841 3.13318 D12 0.00000 -0.00048 0.00000 -0.00279 -0.00284 -0.00284 Item Value Threshold Converged? Maximum Force 0.144678 0.000450 NO RMS Force 0.032908 0.000300 NO Maximum Displacement 0.181703 0.001800 NO RMS Displacement 0.064560 0.001200 NO Predicted change in Energy=-4.065545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186131 -0.378253 0.940690 2 1 0 0.856071 -0.267440 0.728101 3 6 0 -1.054417 0.683202 0.651140 4 6 0 -2.457407 0.580703 0.923313 5 1 0 -3.003080 1.478079 1.164502 6 6 0 -3.127570 -0.607601 0.880011 7 1 0 -2.618456 -1.518738 0.636061 8 1 0 -4.178571 -0.643077 1.085791 9 1 0 -0.669697 1.524810 0.251817 10 1 0 -0.521918 -1.207044 1.336354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069420 0.000000 3 C 1.401587 2.135324 0.000000 4 C 2.465480 3.425871 1.432817 0.000000 5 H 3.381015 4.257973 2.166254 1.077597 0.000000 6 C 2.950991 4.001023 2.452859 1.364940 2.108671 7 H 2.703648 3.694125 2.700923 2.125113 3.067262 8 H 4.003844 5.061292 3.421736 2.118123 2.426371 9 H 2.080872 2.401453 1.007856 2.130294 2.505964 10 H 0.977854 1.775298 2.079929 2.666976 3.659998 6 7 8 9 10 6 C 0.000000 7 H 1.071858 0.000000 8 H 1.071545 1.844723 0.000000 9 H 3.314053 3.634349 4.208022 0.000000 10 H 2.712380 2.232272 3.708363 2.942973 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 -1.479282 -0.531574 -0.089850 2 1 0 -2.533893 -0.477898 0.079188 3 6 0 -0.700093 0.615534 0.113758 4 6 0 0.715759 0.590999 -0.104704 5 1 0 1.204736 1.497578 -0.421296 6 6 0 1.466743 -0.533501 0.081261 7 1 0 1.015085 -1.450726 0.403104 8 1 0 2.524510 -0.511092 -0.088552 9 1 0 -1.158289 1.462151 0.412200 10 1 0 -1.070909 -1.368758 -0.387430 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7514897 6.0779372 4.7470916 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 71.1577500922 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.003051 0.000440 -0.020540 Ang= -2.38 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) = 0.629483429042E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-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 -0.026257224 0.092448618 -0.033346733 2 1 0.005489433 -0.003126619 0.000345502 3 6 0.046352974 -0.077396691 0.025036805 4 6 -0.034993965 -0.033405734 0.000775281 5 1 -0.001002737 0.008353806 0.000917507 6 6 0.016007415 0.033705188 0.001687479 7 1 -0.003490663 -0.005612464 -0.000637956 8 1 -0.002925054 -0.005234940 -0.000134529 9 1 0.012595554 0.038961588 -0.017084590 10 1 -0.011775732 -0.048692752 0.022441235 ------------------------------------------------------------------- Cartesian Forces: Max 0.092448618 RMS 0.030563408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054394085 RMS 0.016747313 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.17D-02 DEPred=-4.07D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0165D-01 Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01233 0.02070 0.02070 Eigenvalues --- 0.02071 0.02308 0.15346 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16117 0.22013 0.33219 Eigenvalues --- 0.37182 0.37230 0.37230 0.38341 0.40798 Eigenvalues --- 0.42840 0.51961 0.580571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.55432158D-03 EMin= 2.36851739D-03 Quartic linear search produced a step of 0.51534. Iteration 1 RMS(Cart)= 0.03486929 RMS(Int)= 0.00171234 Iteration 2 RMS(Cart)= 0.00192924 RMS(Int)= 0.00033526 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00033524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033524 Iteration 1 RMS(Cart)= 0.00010133 RMS(Int)= 0.00002417 Iteration 2 RMS(Cart)= 0.00001242 RMS(Int)= 0.00002543 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00002575 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02091 0.00496 -0.00056 0.02071 0.02014 2.04105 R2 2.64862 -0.05410 -0.13479 0.00912 -0.12542 2.52320 R3 5.57656 0.00176 0.00000 0.00000 0.00000 5.57656 R4 1.84788 0.05439 0.03531 0.07952 0.11483 1.96271 R5 2.70763 0.02479 0.03060 0.02751 0.05855 2.76618 R6 1.90457 0.04411 0.03326 0.06930 0.10256 2.00713 R7 2.03636 0.00767 0.00740 0.01640 0.02379 2.06016 R8 2.57936 -0.02562 -0.03551 -0.02138 -0.05662 2.52274 R9 2.02552 0.00326 0.00181 0.00949 0.01130 2.03681 R10 2.02493 0.00302 0.00150 0.00911 0.01061 2.03554 A1 2.07624 0.00076 -0.00834 0.03099 0.02226 2.09850 A2 2.09776 -0.00719 0.00275 -0.07200 -0.06964 2.02812 A3 2.10917 0.00643 0.00557 0.04136 0.04653 2.15570 A4 2.10969 0.00492 0.00890 0.01035 0.01975 2.12944 A5 2.06892 0.00205 -0.01211 0.05728 0.04473 2.11365 A6 2.10456 -0.00697 0.00320 -0.06744 -0.06466 2.03989 A7 2.07006 -0.00641 -0.01152 -0.02182 -0.03374 2.03633 A8 2.13769 0.00561 0.02027 -0.01259 0.00821 2.14590 A9 2.07541 0.00080 -0.00876 0.03459 0.02542 2.10083 A10 2.11071 0.00429 0.00637 0.01983 0.02617 2.13688 A11 2.09937 0.00311 0.00358 0.01735 0.02091 2.12028 A12 2.07310 -0.00739 -0.00996 -0.03711 -0.04710 2.02600 D1 -3.13796 0.00012 0.00187 -0.02574 -0.02429 3.12094 D2 -0.00312 -0.00022 -0.00161 0.00585 0.00467 0.00155 D3 -0.00335 -0.00019 -0.00173 0.03133 0.02918 0.02583 D4 3.13149 -0.00053 -0.00520 0.06292 0.05813 -3.09356 D5 2.61764 -0.00012 -0.00072 0.00689 0.00587 2.62351 D6 -0.53136 -0.00041 -0.00454 0.03557 0.03028 -0.50109 D7 -0.51707 0.00019 0.00283 -0.02583 -0.02234 -0.53940 D8 2.61711 -0.00010 -0.00099 0.00285 0.00207 2.61919 D9 -0.00098 -0.00024 -0.00050 -0.00733 -0.00801 -0.00898 D10 -3.13699 0.00009 0.00237 -0.02285 -0.02065 3.12555 D11 3.13318 -0.00056 -0.00434 0.02120 0.01703 -3.13297 D12 -0.00284 -0.00023 -0.00146 0.00568 0.00439 0.00156 Item Value Threshold Converged? Maximum Force 0.054394 0.000450 NO RMS Force 0.016996 0.000300 NO Maximum Displacement 0.103985 0.001800 NO RMS Displacement 0.035028 0.001200 NO Predicted change in Energy=-1.440603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192460 -0.345767 0.942765 2 1 0 0.862442 -0.248821 0.732160 3 6 0 -1.027678 0.659685 0.670204 4 6 0 -2.467292 0.560804 0.916068 5 1 0 -2.988524 1.489034 1.151045 6 6 0 -3.132146 -0.596304 0.880901 7 1 0 -2.649000 -1.534142 0.660086 8 1 0 -4.189683 -0.643731 1.079992 9 1 0 -0.674573 1.565952 0.243456 10 1 0 -0.502261 -1.262071 1.321102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080079 0.000000 3 C 1.335220 2.098041 0.000000 4 C 2.448967 3.431681 1.463801 0.000000 5 H 3.350798 4.245649 2.182646 1.090187 0.000000 6 C 2.950991 4.012430 2.459814 1.334978 2.107662 7 H 2.743489 3.739982 2.727941 2.118334 3.081543 8 H 4.010662 5.079459 3.444575 2.108176 2.448779 9 H 2.091921 2.427890 1.062128 2.162538 2.486766 10 H 1.038619 1.798872 2.095919 2.710769 3.712007 6 7 8 9 10 6 C 0.000000 7 H 1.077835 0.000000 8 H 1.077159 1.828348 0.000000 9 H 3.334869 3.698990 4.235386 0.000000 10 H 2.748330 2.262621 3.746673 3.031291 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 -1.470001 -0.512298 -0.087327 2 1 0 -2.536025 -0.482825 0.083832 3 6 0 -0.728463 0.582180 0.099891 4 6 0 0.722181 0.579353 -0.095907 5 1 0 1.174979 1.518856 -0.413424 6 6 0 1.476321 -0.508306 0.078557 7 1 0 1.062733 -1.455601 0.384018 8 1 0 2.540582 -0.487293 -0.086301 9 1 0 -1.168096 1.494769 0.419299 10 1 0 -1.074398 -1.433483 -0.358703 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5249378 6.0304584 4.7515734 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 71.1232825857 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000686 -0.000087 -0.004046 Ang= 0.47 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) = 0.490351149704E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 0.009668881 0.017780610 -0.011280651 2 1 0.002897390 -0.003228346 0.002118769 3 6 -0.004647471 -0.009651400 0.003211053 4 6 -0.004039344 0.000654376 0.001989638 5 1 0.001364040 0.002660983 -0.000785756 6 6 -0.001206580 0.002994964 0.000827605 7 1 -0.002593358 -0.002928398 -0.000636969 8 1 -0.001772625 -0.003560655 -0.000668366 9 1 0.003252242 0.014825288 -0.004780439 10 1 -0.002923174 -0.019547423 0.010005115 ------------------------------------------------------------------- Cartesian Forces: Max 0.019547423 RMS 0.007077124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021761876 RMS 0.005254712 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.39D-02 DEPred=-1.44D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 8.4853D-01 8.1417D-01 Trust test= 9.66D-01 RLast= 2.71D-01 DXMaxT set to 8.14D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00247 0.01175 0.02070 0.02070 Eigenvalues --- 0.02075 0.02263 0.14143 0.15999 0.15999 Eigenvalues --- 0.16000 0.16048 0.16119 0.22001 0.34657 Eigenvalues --- 0.37179 0.37230 0.37237 0.38492 0.41843 Eigenvalues --- 0.42935 0.55381 0.665381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.35647353D-03 EMin= 2.37067208D-03 Quartic linear search produced a step of 0.21438. Iteration 1 RMS(Cart)= 0.05642826 RMS(Int)= 0.03995739 Iteration 2 RMS(Cart)= 0.03680768 RMS(Int)= 0.01176838 Iteration 3 RMS(Cart)= 0.00226078 RMS(Int)= 0.01148932 Iteration 4 RMS(Cart)= 0.00003054 RMS(Int)= 0.01148928 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.01148928 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01148928 Iteration 1 RMS(Cart)= 0.00004127 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04105 0.00213 0.00432 0.00491 0.00923 2.05028 R2 2.52320 0.00670 -0.02689 0.01223 -0.01455 2.50865 R3 5.57656 0.00579 0.00000 0.00000 0.00000 5.57656 R4 1.96271 0.02176 0.02462 0.04211 0.06673 2.02943 R5 2.76618 0.00256 0.01255 0.00666 0.01940 2.78559 R6 2.00713 0.01565 0.02199 0.03430 0.05628 2.06342 R7 2.06016 0.00144 0.00510 0.00408 0.00918 2.06934 R8 2.52274 0.00251 -0.01214 0.00196 -0.01007 2.51267 R9 2.03681 0.00152 0.00242 0.00417 0.00660 2.04341 R10 2.03554 0.00177 0.00227 0.00496 0.00724 2.04278 A1 2.09850 0.00343 0.00477 0.02800 -0.00372 2.09479 A2 2.02812 -0.00509 -0.01493 -0.02224 -0.07745 1.95066 A3 2.15570 0.00178 0.00998 0.01519 -0.01107 2.14462 A4 2.12944 -0.00003 0.00423 -0.00597 -0.00211 2.12733 A5 2.11365 0.00238 0.00959 0.01410 0.02292 2.13657 A6 2.03989 -0.00233 -0.01386 -0.00681 -0.02142 2.01848 A7 2.03633 -0.00213 -0.00723 -0.01145 -0.01890 2.01743 A8 2.14590 -0.00105 0.00176 -0.00880 -0.00687 2.13903 A9 2.10083 0.00319 0.00545 0.02065 0.02588 2.12671 A10 2.13688 0.00245 0.00561 0.01543 0.02074 2.15762 A11 2.12028 0.00243 0.00448 0.01558 0.01977 2.14005 A12 2.02600 -0.00487 -0.01010 -0.03073 -0.04112 1.98488 D1 3.12094 0.00159 -0.00521 0.23849 0.22620 -2.93604 D2 0.00155 0.00067 0.00100 0.16570 0.15901 0.16056 D3 0.02583 -0.00145 0.00626 -0.32183 -0.30788 -0.28206 D4 -3.09356 -0.00237 0.01246 -0.39463 -0.37508 2.81455 D5 2.62351 -0.00003 0.00126 -0.01188 -0.01041 2.61310 D6 -0.50109 -0.00063 0.00649 -0.03935 -0.03247 -0.53355 D7 -0.53940 0.00090 -0.00479 0.05826 0.05304 -0.48637 D8 2.61919 0.00030 0.00044 0.03079 0.03098 2.65017 D9 -0.00898 -0.00033 -0.00172 -0.01378 -0.01539 -0.02437 D10 3.12555 0.00073 -0.00443 0.03679 0.03247 -3.12517 D11 -3.13297 -0.00090 0.00365 -0.04192 -0.03836 3.11185 D12 0.00156 0.00016 0.00094 0.00866 0.00949 0.01105 Item Value Threshold Converged? Maximum Force 0.021762 0.000450 NO RMS Force 0.005224 0.000300 NO Maximum Displacement 0.277168 0.001800 NO RMS Displacement 0.081880 0.001200 NO Predicted change in Energy=-3.086156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201639 -0.383784 0.833654 2 1 0 0.871114 -0.232869 0.773928 3 6 0 -1.028428 0.631482 0.614653 4 6 0 -2.465978 0.546896 0.929572 5 1 0 -2.945101 1.490801 1.209954 6 6 0 -3.144788 -0.595048 0.873505 7 1 0 -2.707185 -1.537680 0.574817 8 1 0 -4.202174 -0.655554 1.089872 9 1 0 -0.684638 1.593855 0.230051 10 1 0 -0.452357 -1.213459 1.467774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084961 0.000000 3 C 1.327519 2.093020 0.000000 4 C 2.450019 3.430516 1.474068 0.000000 5 H 3.343988 4.210066 2.183219 1.095048 0.000000 6 C 2.950991 4.033430 2.459748 1.329648 2.122225 7 H 2.770602 3.813974 2.743187 2.128259 3.103498 8 H 4.017933 5.100660 3.457594 2.118008 2.490279 9 H 2.123366 2.460302 1.091912 2.181427 2.465872 10 H 1.073931 1.787331 2.112695 2.728219 3.686905 6 7 8 9 10 6 C 0.000000 7 H 1.081326 0.000000 8 H 1.080990 1.810640 0.000000 9 H 3.355245 3.743804 4.262885 0.000000 10 H 2.825734 2.446782 3.809881 3.076837 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 -1.465642 -0.525873 -0.034534 2 1 0 -2.548506 -0.458556 -0.038391 3 6 0 -0.732608 0.569605 0.123242 4 6 0 0.721835 0.574504 -0.116446 5 1 0 1.140705 1.524646 -0.464164 6 6 0 1.482997 -0.497903 0.079870 7 1 0 1.104397 -1.441690 0.447555 8 1 0 2.551867 -0.491195 -0.081413 9 1 0 -1.169680 1.531885 0.397576 10 1 0 -1.118279 -1.387090 -0.573951 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4717829 5.9806234 4.7459905 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 70.9408808920 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000130 -0.000973 -0.001528 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) = 0.529816891763E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.019281132 0.013304788 0.028552082 2 1 0.000803711 -0.007126850 -0.010016282 3 6 -0.013969221 0.006551572 -0.002018622 4 6 0.004931535 0.006518726 -0.002263994 5 1 0.001313216 -0.001195175 -0.000358829 6 6 -0.007646212 -0.003414967 -0.001884190 7 1 -0.000455436 -0.000476056 0.000668228 8 1 0.000053974 -0.001323520 0.000692759 9 1 -0.001114184 -0.001521316 -0.004144696 10 1 -0.003198515 -0.011317201 -0.009226455 ------------------------------------------------------------------- Cartesian Forces: Max 0.028552082 RMS 0.008473658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014038925 RMS 0.005164928 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 3.95D-03 DEPred=-3.09D-03 R=-1.28D+00 Trust test=-1.28D+00 RLast= 5.82D-01 DXMaxT set to 4.07D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72046. Iteration 1 RMS(Cart)= 0.05002583 RMS(Int)= 0.01245235 Iteration 2 RMS(Cart)= 0.01170396 RMS(Int)= 0.00223507 Iteration 3 RMS(Cart)= 0.00021524 RMS(Int)= 0.00222288 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00222288 Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05028 0.00035 -0.00665 0.00000 -0.00665 2.04363 R2 2.50865 0.01286 0.01048 0.00000 0.01047 2.51911 R3 5.57656 0.00554 0.00000 0.00000 0.00000 5.57657 R4 2.02943 0.00404 -0.04808 0.00000 -0.04808 1.98136 R5 2.78559 -0.00435 -0.01398 0.00000 -0.01401 2.77157 R6 2.06342 -0.00023 -0.04055 0.00000 -0.04055 2.02287 R7 2.06934 -0.00170 -0.00662 0.00000 -0.00662 2.06272 R8 2.51267 0.00545 0.00726 0.00000 0.00724 2.51991 R9 2.04341 0.00005 -0.00475 0.00000 -0.00475 2.03866 R10 2.04278 0.00016 -0.00522 0.00000 -0.00522 2.03756 A1 2.09479 0.00740 0.00268 0.00000 0.01014 2.10493 A2 1.95066 -0.00260 0.05580 0.00000 0.06330 2.01396 A3 2.14462 0.00478 0.00798 0.00000 0.01544 2.16006 A4 2.12733 0.00096 0.00152 0.00000 0.00159 2.12893 A5 2.13657 -0.00008 -0.01651 0.00000 -0.01637 2.12020 A6 2.01848 -0.00077 0.01543 0.00000 0.01557 2.03405 A7 2.01743 -0.00020 0.01361 0.00000 0.01365 2.03108 A8 2.13903 -0.00087 0.00495 0.00000 0.00492 2.14395 A9 2.12671 0.00107 -0.01865 0.00000 -0.01861 2.10810 A10 2.15762 0.00017 -0.01494 0.00000 -0.01488 2.14274 A11 2.14005 0.00114 -0.01424 0.00000 -0.01418 2.12587 A12 1.98488 -0.00127 0.02963 0.00000 0.02969 2.01456 D1 -2.93604 -0.01223 -0.16297 0.00000 -0.16275 -3.09879 D2 0.16056 -0.00889 -0.11456 0.00000 -0.11417 0.04639 D3 -0.28206 0.01070 0.22182 0.00000 0.22143 -0.06063 D4 2.81455 0.01404 0.27023 0.00000 0.27000 3.08455 D5 2.61310 0.00149 0.00750 0.00000 0.00745 2.62055 D6 -0.53355 0.00183 0.02339 0.00000 0.02328 -0.51027 D7 -0.48637 -0.00165 -0.03821 0.00000 -0.03810 -0.52446 D8 2.65017 -0.00131 -0.02232 0.00000 -0.02226 2.62791 D9 -0.02437 0.00036 0.01109 0.00000 0.01106 -0.01332 D10 -3.12517 -0.00098 -0.02339 0.00000 -0.02342 3.13459 D11 3.11185 0.00073 0.02764 0.00000 0.02767 3.13952 D12 0.01105 -0.00062 -0.00684 0.00000 -0.00681 0.00424 Item Value Threshold Converged? Maximum Force 0.014073 0.000450 NO RMS Force 0.005140 0.000300 NO Maximum Displacement 0.197501 0.001800 NO RMS Displacement 0.059192 0.001200 NO Predicted change in Energy=-6.420281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194646 -0.354565 0.911561 2 1 0 0.868233 -0.246268 0.743987 3 6 0 -1.028389 0.653285 0.654358 4 6 0 -2.467635 0.557823 0.919936 5 1 0 -2.977806 1.490362 1.168069 6 6 0 -3.135599 -0.595565 0.878912 7 1 0 -2.664246 -1.534989 0.635720 8 1 0 -4.193001 -0.647414 1.083342 9 1 0 -0.678828 1.575702 0.238634 10 1 0 -0.489260 -1.253732 1.363260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081444 0.000000 3 C 1.333057 2.101048 0.000000 4 C 2.449286 3.435918 1.466654 0.000000 5 H 3.348960 4.241196 2.182848 1.091546 0.000000 6 C 2.950991 4.021303 2.459752 1.333478 2.111777 7 H 2.751075 3.761772 2.732200 2.121155 3.087793 8 H 4.012744 5.088435 3.448277 2.110969 2.460481 9 H 2.100760 2.443021 1.070454 2.167967 2.481216 10 H 1.048490 1.800353 2.104736 2.718867 3.709584 6 7 8 9 10 6 C 0.000000 7 H 1.078811 0.000000 8 H 1.078230 1.823526 0.000000 9 H 3.340670 3.711598 4.243252 0.000000 10 H 2.769636 2.310624 3.763466 3.050642 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 -1.469158 -0.514795 -0.072298 2 1 0 -2.543177 -0.479007 0.049043 3 6 0 -0.729195 0.579584 0.106112 4 6 0 0.722630 0.577994 -0.101917 5 1 0 1.166692 1.520138 -0.428485 6 6 0 1.477923 -0.505910 0.079318 7 1 0 1.073271 -1.452148 0.402929 8 1 0 2.543490 -0.489882 -0.084664 9 1 0 -1.167438 1.506750 0.412995 10 1 0 -1.086038 -1.427086 -0.419107 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5023291 6.0165837 4.7479379 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 71.0650609395 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000309 -0.000222 -0.000251 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000244 0.000752 0.001274 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483141730086E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 0.011984249 0.015660322 -0.000396393 2 1 0.001561814 -0.004038385 -0.001241531 3 6 -0.006552378 -0.005678714 0.001544614 4 6 -0.001463961 0.002227770 0.000834558 5 1 0.001377640 0.001575499 -0.000646625 6 6 -0.002959644 0.001152297 0.000081674 7 1 -0.002050201 -0.002192064 -0.000281691 8 1 -0.001249815 -0.002919280 -0.000306188 9 1 0.001988729 0.010105754 -0.004374333 10 1 -0.002636432 -0.015893198 0.004785917 ------------------------------------------------------------------- Cartesian Forces: Max 0.015893198 RMS 0.005587211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016432363 RMS 0.004143457 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.01065 0.01952 0.02068 0.02071 Eigenvalues --- 0.02257 0.04550 0.10238 0.15963 0.16000 Eigenvalues --- 0.16001 0.16054 0.16135 0.21985 0.29781 Eigenvalues --- 0.37093 0.37229 0.37231 0.37378 0.41663 Eigenvalues --- 0.42097 0.48222 0.555441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.53249929D-03 EMin= 2.34185256D-03 Quartic linear search produced a step of 0.00568. Iteration 1 RMS(Cart)= 0.05016649 RMS(Int)= 0.00279563 Iteration 2 RMS(Cart)= 0.00262394 RMS(Int)= 0.00120494 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00120492 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120492 Iteration 1 RMS(Cart)= 0.00004347 RMS(Int)= 0.00001020 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04363 0.00132 0.00001 0.01115 0.01116 2.05480 R2 2.51911 0.00748 -0.00002 0.03651 0.03660 2.55571 R3 5.57657 0.00565 0.00000 0.00000 0.00000 5.57656 R4 1.98136 0.01643 0.00011 0.09073 0.09084 2.07220 R5 2.77157 0.00064 0.00003 0.01407 0.01430 2.78587 R6 2.02287 0.01106 0.00009 0.07307 0.07315 2.09602 R7 2.06272 0.00056 0.00001 0.00845 0.00847 2.07119 R8 2.51991 0.00335 -0.00002 0.00557 0.00566 2.52557 R9 2.03866 0.00108 0.00001 0.00904 0.00905 2.04771 R10 2.03756 0.00131 0.00001 0.01064 0.01066 2.04822 A1 2.10493 0.00335 0.00004 0.05389 0.05006 2.15499 A2 2.01396 -0.00407 -0.00008 -0.06350 -0.06745 1.94651 A3 2.16006 0.00109 0.00002 0.02388 0.02004 2.18010 A4 2.12893 0.00032 0.00000 -0.00723 -0.00737 2.12156 A5 2.12020 0.00158 0.00004 0.03220 0.03168 2.15188 A6 2.03405 -0.00190 -0.00003 -0.02481 -0.02536 2.00869 A7 2.03108 -0.00166 -0.00003 -0.02637 -0.02674 2.00435 A8 2.14395 -0.00086 -0.00001 -0.01705 -0.01701 2.12694 A9 2.10810 0.00253 0.00004 0.04378 0.04347 2.15157 A10 2.14274 0.00182 0.00003 0.03164 0.03109 2.17383 A11 2.12587 0.00205 0.00003 0.03302 0.03248 2.15834 A12 2.01456 -0.00387 -0.00006 -0.06501 -0.06565 1.94891 D1 -3.09879 -0.00234 0.00036 -0.10742 -0.10655 3.07784 D2 0.04639 -0.00209 0.00025 -0.16172 -0.16179 -0.11540 D3 -0.06063 0.00201 -0.00049 0.06263 0.06246 0.00183 D4 3.08455 0.00225 -0.00060 0.00833 0.00722 3.09177 D5 2.62055 0.00038 -0.00002 0.00940 0.00941 2.62996 D6 -0.51027 0.00004 -0.00005 -0.02892 -0.02816 -0.53843 D7 -0.52446 0.00016 0.00008 0.06127 0.06050 -0.46397 D8 2.62791 -0.00018 0.00005 0.02295 0.02293 2.65083 D9 -0.01332 -0.00013 -0.00002 -0.02058 -0.02021 -0.03353 D10 3.13459 0.00025 0.00005 0.04839 0.04880 -3.09979 D11 3.13952 -0.00046 -0.00006 -0.06011 -0.06053 3.07898 D12 0.00424 -0.00008 0.00002 0.00886 0.00848 0.01272 Item Value Threshold Converged? Maximum Force 0.016432 0.000450 NO RMS Force 0.004073 0.000300 NO Maximum Displacement 0.140054 0.001800 NO RMS Displacement 0.050199 0.001200 NO Predicted change in Energy=-2.535643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185339 -0.337471 0.943119 2 1 0 0.873951 -0.320381 0.698279 3 6 0 -1.034182 0.674878 0.653873 4 6 0 -2.478142 0.574760 0.933648 5 1 0 -2.973336 1.529287 1.145633 6 6 0 -3.124755 -0.594265 0.895787 7 1 0 -2.667565 -1.541268 0.634336 8 1 0 -4.191303 -0.696507 1.059470 9 1 0 -0.701813 1.648533 0.239414 10 1 0 -0.478691 -1.292927 1.394220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087352 0.000000 3 C 1.352423 2.152553 0.000000 4 C 2.467631 3.477529 1.474219 0.000000 5 H 3.361358 4.292204 2.175353 1.096027 0.000000 6 C 2.950991 4.012937 2.457588 1.336473 2.143554 7 H 2.775954 3.746597 2.753112 2.145471 3.127815 8 H 4.023704 5.092026 3.465923 2.137024 2.538706 9 H 2.169368 2.563243 1.109166 2.188674 2.448524 10 H 1.096561 1.805497 2.174613 2.774561 3.774910 6 7 8 9 10 6 C 0.000000 7 H 1.083602 0.000000 8 H 1.083869 1.793360 0.000000 9 H 3.366246 3.767622 4.283485 0.000000 10 H 2.781765 2.330293 3.775085 3.167894 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 -1.478241 -0.509310 -0.087501 2 1 0 -2.544201 -0.553090 0.122609 3 6 0 -0.723343 0.594887 0.112313 4 6 0 0.733682 0.584310 -0.111939 5 1 0 1.160051 1.547756 -0.414024 6 6 0 1.468283 -0.516465 0.074655 7 1 0 1.077283 -1.463965 0.426161 8 1 0 2.545058 -0.547648 -0.045157 9 1 0 -1.146885 1.577028 0.406012 10 1 0 -1.093591 -1.480609 -0.420770 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6508186 6.0080429 4.7018885 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 70.6628866111 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001732 -0.000244 0.002130 Ang= 0.32 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) = 0.485855816459E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 -0.007159845 0.011393668 -0.009404723 2 1 -0.003963179 0.002714547 0.002827963 3 6 0.012318122 -0.012775450 0.009451171 4 6 0.004027655 -0.002047001 -0.002546780 5 1 -0.000203214 -0.003793990 0.000587328 6 6 -0.006643490 0.002832121 -0.003646899 7 1 0.001162093 0.001958637 0.001963551 8 1 0.001814098 0.001348838 0.001648652 9 1 -0.001128865 -0.010958592 0.002178383 10 1 -0.000223373 0.009327222 -0.003058645 ------------------------------------------------------------------- Cartesian Forces: Max 0.012775450 RMS 0.005920002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027973097 RMS 0.006006545 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 6 5 DE= 2.71D-04 DEPred=-2.54D-03 R=-1.07D-01 Trust test=-1.07D-01 RLast= 2.95D-01 DXMaxT set to 2.04D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53489. Iteration 1 RMS(Cart)= 0.02648532 RMS(Int)= 0.00079924 Iteration 2 RMS(Cart)= 0.00076426 RMS(Int)= 0.00028852 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00028852 Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05480 -0.00446 -0.00597 0.00000 -0.00597 2.04883 R2 2.55571 -0.02797 -0.01957 0.00000 -0.01960 2.53611 R3 5.57656 0.00222 0.00000 0.00000 0.00000 5.57656 R4 2.07220 -0.00933 -0.04859 0.00000 -0.04859 2.02361 R5 2.78587 -0.00272 -0.00765 0.00000 -0.00769 2.77817 R6 2.09602 -0.01077 -0.03913 0.00000 -0.03913 2.05689 R7 2.07119 -0.00310 -0.00453 0.00000 -0.00453 2.06666 R8 2.52557 -0.00483 -0.00303 0.00000 -0.00306 2.52251 R9 2.04771 -0.00170 -0.00484 0.00000 -0.00484 2.04287 R10 2.04822 -0.00166 -0.00570 0.00000 -0.00570 2.04252 A1 2.15499 -0.00030 -0.02678 0.00000 -0.02586 2.12913 A2 1.94651 0.00330 0.03608 0.00000 0.03700 1.98351 A3 2.18010 -0.00287 -0.01072 0.00000 -0.00980 2.17030 A4 2.12156 0.00620 0.00394 0.00000 0.00397 2.12553 A5 2.15188 -0.00568 -0.01695 0.00000 -0.01681 2.13507 A6 2.00869 -0.00049 0.01356 0.00000 0.01369 2.02239 A7 2.00435 -0.00052 0.01430 0.00000 0.01439 2.01873 A8 2.12694 0.00530 0.00910 0.00000 0.00908 2.13603 A9 2.15157 -0.00476 -0.02325 0.00000 -0.02316 2.12840 A10 2.17383 -0.00125 -0.01663 0.00000 -0.01649 2.15734 A11 2.15834 -0.00075 -0.01737 0.00000 -0.01723 2.14111 A12 1.94891 0.00216 0.03511 0.00000 0.03525 1.98417 D1 3.07784 0.00197 0.05699 0.00000 0.05690 3.13474 D2 -0.11540 0.00277 0.08654 0.00000 0.08665 -0.02875 D3 0.00183 -0.00097 -0.03341 0.00000 -0.03352 -0.03169 D4 3.09177 -0.00018 -0.00386 0.00000 -0.00377 3.08801 D5 2.62996 -0.00026 -0.00503 0.00000 -0.00504 2.62492 D6 -0.53843 0.00033 0.01506 0.00000 0.01486 -0.52357 D7 -0.46397 -0.00082 -0.03236 0.00000 -0.03215 -0.49611 D8 2.65083 -0.00023 -0.01226 0.00000 -0.01225 2.63859 D9 -0.03353 0.00113 0.01081 0.00000 0.01071 -0.02281 D10 -3.09979 -0.00179 -0.02610 0.00000 -0.02620 -3.12599 D11 3.07898 0.00186 0.03238 0.00000 0.03247 3.11146 D12 0.01272 -0.00107 -0.00454 0.00000 -0.00444 0.00828 Item Value Threshold Converged? Maximum Force 0.028146 0.000450 NO RMS Force 0.006083 0.000300 NO Maximum Displacement 0.075202 0.001800 NO RMS Displacement 0.026675 0.001200 NO Predicted change in Energy=-9.800562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190473 -0.346642 0.926663 2 1 0 0.872116 -0.280586 0.721694 3 6 0 -1.031224 0.663355 0.654375 4 6 0 -2.472689 0.565702 0.926355 5 1 0 -2.976002 1.508664 1.157709 6 6 0 -3.130722 -0.595014 0.886719 7 1 0 -2.665970 -1.538000 0.634866 8 1 0 -4.192909 -0.670266 1.072030 9 1 0 -0.689243 1.609542 0.239015 10 1 0 -0.484060 -1.272115 1.378354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084192 0.000000 3 C 1.342050 2.125619 0.000000 4 C 2.457820 3.456271 1.470147 0.000000 5 H 3.354805 4.266092 2.179463 1.093630 0.000000 6 C 2.950991 4.018558 2.458734 1.334856 2.126696 7 H 2.762709 3.755886 2.742032 2.132577 3.106710 8 H 4.018128 5.092058 3.456766 2.123204 2.497186 9 H 2.132672 2.498681 1.088460 2.177778 2.466464 10 H 1.070848 1.803758 2.137657 2.745272 3.740480 6 7 8 9 10 6 C 0.000000 7 H 1.081040 0.000000 8 H 1.080853 1.809867 0.000000 9 H 3.352672 3.737803 4.262290 0.000000 10 H 2.775787 2.320388 3.769830 3.105502 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 -1.473316 -0.512270 -0.079475 2 1 0 -2.545042 -0.513420 0.084454 3 6 0 -0.726435 0.586731 0.108839 4 6 0 0.727822 0.580952 -0.106644 5 1 0 1.163707 1.533084 -0.422041 6 6 0 1.473509 -0.510820 0.077273 7 1 0 1.075229 -1.457647 0.414229 8 1 0 2.544788 -0.516768 -0.066149 9 1 0 -1.158248 1.539473 0.409780 10 1 0 -1.089916 -1.452275 -0.420228 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1012608 6.0119128 4.7260501 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 70.8746538036 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000878 -0.000109 0.000993 Ang= 0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000852 0.000135 -0.001137 Ang= -0.16 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) = 0.472722774394E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-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 0.002872584 0.013915050 -0.004483100 2 1 -0.001277595 -0.000945020 0.000687679 3 6 0.002710769 -0.009309010 0.005168245 4 6 0.001088109 0.000235404 -0.000684703 5 1 0.000658981 -0.000971841 -0.000111341 6 6 -0.004692278 0.001955081 -0.001633997 7 1 -0.000566287 -0.000217647 0.000773608 8 1 0.000266825 -0.000945910 0.000574458 9 1 0.000361864 0.000059401 -0.001178497 10 1 -0.001422973 -0.003775508 0.000887648 ------------------------------------------------------------------- Cartesian Forces: Max 0.013915050 RMS 0.003643055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009648146 RMS 0.002168733 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.01126 0.02060 0.02070 0.02170 Eigenvalues --- 0.02270 0.04932 0.11651 0.15941 0.16000 Eigenvalues --- 0.16004 0.16063 0.16173 0.21959 0.34859 Eigenvalues --- 0.37124 0.37229 0.37233 0.38349 0.41584 Eigenvalues --- 0.42966 0.54996 0.589981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.18428061D-04 EMin= 2.50997088D-03 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.04595541 RMS(Int)= 0.00220045 Iteration 2 RMS(Cart)= 0.00227991 RMS(Int)= 0.00007637 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00007621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007621 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04883 -0.00144 0.00000 -0.00117 -0.00117 2.04765 R2 2.53611 -0.00965 0.00000 -0.01660 -0.01660 2.51951 R3 5.57656 0.00399 0.00000 0.00000 0.00000 5.57656 R4 2.02361 0.00403 0.00000 0.02178 0.02178 2.04539 R5 2.77817 -0.00093 0.00000 -0.00149 -0.00148 2.77669 R6 2.05689 0.00062 0.00000 0.01344 0.01344 2.07033 R7 2.06666 -0.00116 0.00000 -0.00148 -0.00148 2.06518 R8 2.52251 -0.00047 0.00000 0.00068 0.00069 2.52320 R9 2.04287 -0.00023 0.00000 0.00107 0.00107 2.04393 R10 2.04252 -0.00010 0.00000 0.00169 0.00168 2.04420 A1 2.12913 0.00143 0.00000 0.01792 0.01792 2.14705 A2 1.98351 -0.00053 0.00000 -0.01637 -0.01637 1.96715 A3 2.17030 -0.00088 0.00000 -0.00161 -0.00161 2.16869 A4 2.12553 0.00316 0.00000 0.00833 0.00824 2.13378 A5 2.13507 -0.00191 0.00000 0.00131 0.00120 2.13627 A6 2.02239 -0.00124 0.00000 -0.00916 -0.00927 2.01312 A7 2.01873 -0.00116 0.00000 -0.00744 -0.00745 2.01128 A8 2.13603 0.00210 0.00000 0.00062 0.00063 2.13666 A9 2.12840 -0.00094 0.00000 0.00685 0.00684 2.13524 A10 2.15734 0.00036 0.00000 0.00765 0.00742 2.16477 A11 2.14111 0.00072 0.00000 0.01011 0.00988 2.15099 A12 1.98417 -0.00105 0.00000 -0.01652 -0.01674 1.96742 D1 3.13474 -0.00017 0.00001 0.09868 0.09865 -3.04979 D2 -0.02875 0.00030 0.00001 0.12655 0.12659 0.09784 D3 -0.03169 0.00053 0.00000 0.09552 0.09548 0.06379 D4 3.08801 0.00099 0.00000 0.12339 0.12342 -3.07175 D5 2.62492 0.00010 0.00000 0.01537 0.01534 2.64026 D6 -0.52357 0.00021 0.00000 0.01895 0.01890 -0.50466 D7 -0.49611 -0.00033 0.00000 -0.01091 -0.01087 -0.50698 D8 2.63859 -0.00021 0.00000 -0.00733 -0.00730 2.63128 D9 -0.02281 0.00052 0.00000 0.01728 0.01728 -0.00554 D10 -3.12599 -0.00071 0.00000 -0.02451 -0.02452 3.13267 D11 3.11146 0.00064 0.00000 0.02103 0.02104 3.13250 D12 0.00828 -0.00059 0.00000 -0.02077 -0.02076 -0.01248 Item Value Threshold Converged? Maximum Force 0.009961 0.000450 NO RMS Force 0.002073 0.000300 NO Maximum Displacement 0.175317 0.001800 NO RMS Displacement 0.045983 0.001200 NO Predicted change in Energy=-3.262762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191228 -0.339942 0.916575 2 1 0 0.883126 -0.256190 0.803111 3 6 0 -1.029763 0.663058 0.654941 4 6 0 -2.471747 0.569439 0.921290 5 1 0 -2.967252 1.518001 1.142689 6 6 0 -3.131406 -0.591061 0.891277 7 1 0 -2.670593 -1.543673 0.667564 8 1 0 -4.190746 -0.676399 1.092990 9 1 0 -0.693500 1.611511 0.221764 10 1 0 -0.498067 -1.310104 1.285580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083570 0.000000 3 C 1.333268 2.127467 0.000000 4 C 2.455150 3.456993 1.469362 0.000000 5 H 3.348043 4.253056 2.173175 1.092846 0.000000 6 C 2.950991 4.029439 2.458775 1.335220 2.130328 7 H 2.767350 3.782182 2.749935 2.137559 3.112491 8 H 4.017520 5.099488 3.460902 2.129918 2.512926 9 H 2.131480 2.512373 1.095571 2.176559 2.454953 10 H 1.082372 1.803109 2.138639 2.749691 3.757056 6 7 8 9 10 6 C 0.000000 7 H 1.081603 0.000000 8 H 1.081744 1.801115 0.000000 9 H 3.353051 3.750042 4.268992 0.000000 10 H 2.758074 2.270764 3.751607 3.115402 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 -1.471526 -0.511180 -0.073763 2 1 0 -2.552896 -0.508324 -0.004792 3 6 0 -0.729248 0.581755 0.105458 4 6 0 0.725324 0.584625 -0.102474 5 1 0 1.150396 1.543786 -0.408473 6 6 0 1.475781 -0.505627 0.073528 7 1 0 1.085492 -1.465590 0.383385 8 1 0 2.545971 -0.520560 -0.083449 9 1 0 -1.159460 1.537981 0.422988 10 1 0 -1.071490 -1.484731 -0.326146 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1700169 6.0200504 4.7228135 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 70.8814243497 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000040 -0.000035 -0.001370 Ang= 0.16 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) = 0.473971534023E-01 A.U. after 13 cycles NFock= 12 Conv=0.14D-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 0.007616539 0.000714130 0.000867466 2 1 -0.001447323 -0.000849042 -0.002184157 3 6 -0.001445203 0.000738885 -0.000972214 4 6 -0.000329836 -0.002116190 -0.002388688 5 1 -0.000158094 -0.001056641 -0.000072351 6 6 -0.004985452 0.001253129 0.001376979 7 1 0.000021646 0.000693429 -0.000345567 8 1 0.000507668 0.000404210 -0.000352143 9 1 0.000248515 -0.001345477 0.002826563 10 1 -0.000028460 0.001563567 0.001244111 ------------------------------------------------------------------- Cartesian Forces: Max 0.007616539 RMS 0.002042886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004829270 RMS 0.001354779 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 6 5 8 7 DE= 1.25D-04 DEPred=-3.26D-04 R=-3.83D-01 Trust test=-3.83D-01 RLast= 2.34D-01 DXMaxT set to 1.02D-01 ITU= -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58345. Iteration 1 RMS(Cart)= 0.02684602 RMS(Int)= 0.00075125 Iteration 2 RMS(Cart)= 0.00077627 RMS(Int)= 0.00001841 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001840 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04765 -0.00127 0.00068 0.00000 0.00068 2.04834 R2 2.51951 0.00005 0.00968 0.00000 0.00968 2.52919 R3 5.57656 0.00483 0.00000 0.00000 0.00000 5.57656 R4 2.04539 -0.00097 -0.01271 0.00000 -0.01271 2.03268 R5 2.77669 -0.00016 0.00087 0.00000 0.00086 2.77755 R6 2.07033 -0.00221 -0.00784 0.00000 -0.00784 2.06249 R7 2.06518 -0.00086 0.00086 0.00000 0.00086 2.06604 R8 2.52320 -0.00259 -0.00040 0.00000 -0.00040 2.52280 R9 2.04393 -0.00053 -0.00062 0.00000 -0.00062 2.04331 R10 2.04420 -0.00059 -0.00098 0.00000 -0.00098 2.04322 A1 2.14705 0.00033 -0.01046 0.00000 -0.01046 2.13660 A2 1.96715 0.00034 0.00955 0.00000 0.00955 1.97670 A3 2.16869 -0.00066 0.00094 0.00000 0.00094 2.16963 A4 2.13378 0.00169 -0.00481 0.00000 -0.00479 2.12899 A5 2.13627 -0.00151 -0.00070 0.00000 -0.00067 2.13560 A6 2.01312 -0.00018 0.00541 0.00000 0.00543 2.01855 A7 2.01128 -0.00008 0.00435 0.00000 0.00435 2.01563 A8 2.13666 0.00148 -0.00037 0.00000 -0.00037 2.13629 A9 2.13524 -0.00140 -0.00399 0.00000 -0.00399 2.13125 A10 2.16477 -0.00029 -0.00433 0.00000 -0.00428 2.16049 A11 2.15099 -0.00018 -0.00576 0.00000 -0.00571 2.14528 A12 1.96742 0.00047 0.00977 0.00000 0.00982 1.97725 D1 -3.04979 -0.00203 -0.05756 0.00000 -0.05755 -3.10734 D2 0.09784 -0.00216 -0.07386 0.00000 -0.07387 0.02398 D3 0.06379 -0.00136 -0.05571 0.00000 -0.05570 0.00809 D4 -3.07175 -0.00149 -0.07201 0.00000 -0.07202 3.13941 D5 2.64026 -0.00010 -0.00895 0.00000 -0.00894 2.63131 D6 -0.50466 -0.00002 -0.01103 0.00000 -0.01102 -0.51568 D7 -0.50698 0.00001 0.00634 0.00000 0.00633 -0.50065 D8 2.63128 0.00009 0.00426 0.00000 0.00425 2.63554 D9 -0.00554 -0.00040 -0.01008 0.00000 -0.01008 -0.01562 D10 3.13267 0.00021 0.01431 0.00000 0.01431 -3.13620 D11 3.13250 -0.00031 -0.01227 0.00000 -0.01228 3.12022 D12 -0.01248 0.00030 0.01211 0.00000 0.01211 -0.00037 Item Value Threshold Converged? Maximum Force 0.002974 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.103210 0.001800 NO RMS Displacement 0.026839 0.001200 NO Predicted change in Energy=-1.297005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190804 -0.343926 0.922319 2 1 0 0.877603 -0.269636 0.755291 3 6 0 -1.030621 0.663199 0.654557 4 6 0 -2.472299 0.567283 0.924243 5 1 0 -2.972327 1.512611 1.151484 6 6 0 -3.131044 -0.593334 0.888624 7 1 0 -2.667962 -1.540452 0.648463 8 1 0 -4.192078 -0.672830 1.080804 9 1 0 -0.690970 1.610361 0.231799 10 1 0 -0.490673 -1.288636 1.340196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083933 0.000000 3 C 1.338391 2.126416 0.000000 4 C 2.456730 3.456996 1.469819 0.000000 5 H 3.352032 4.260908 2.176847 1.093304 0.000000 6 C 2.950991 4.023904 2.458747 1.335007 2.128213 7 H 2.764594 3.767946 2.745359 2.134685 3.109158 8 H 4.017896 5.096095 3.458536 2.126036 2.503785 9 H 2.132187 2.503768 1.091422 2.177297 2.461699 10 H 1.075648 1.803512 2.138061 2.746687 3.747160 6 7 8 9 10 6 C 0.000000 7 H 1.081274 0.000000 8 H 1.081224 1.806271 0.000000 9 H 3.352857 3.742957 4.265152 0.000000 10 H 2.767475 2.298368 3.761236 3.110120 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 -1.472538 -0.511924 -0.077022 2 1 0 -2.549311 -0.510619 0.047351 3 6 0 -0.727639 0.584622 0.107372 4 6 0 0.726763 0.582526 -0.104943 5 1 0 1.158104 1.537610 -0.416506 6 6 0 1.474492 -0.508565 0.075790 7 1 0 1.079573 -1.460970 0.401547 8 1 0 2.545351 -0.518274 -0.073250 9 1 0 -1.158876 1.538845 0.415098 10 1 0 -1.081315 -1.466549 -0.381414 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1321766 6.0153374 4.7244623 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 70.8775210523 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000001 -0.000594 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000032 0.000776 Ang= 0.09 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) = 0.471433995653E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 0.004784928 0.008540916 -0.002132912 2 1 -0.001404374 -0.000947371 -0.000502266 3 6 0.001077560 -0.005200532 0.002609496 4 6 0.000492072 -0.000748749 -0.001394950 5 1 0.000319573 -0.001009707 -0.000095207 6 6 -0.004819787 0.001653011 -0.000380046 7 1 -0.000327416 0.000173559 0.000310034 8 1 0.000376628 -0.000378406 0.000190142 9 1 0.000298642 -0.000545851 0.000484216 10 1 -0.000797826 -0.001536869 0.000911493 ------------------------------------------------------------------- Cartesian Forces: Max 0.008540916 RMS 0.002405011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005728498 RMS 0.001536634 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 6 5 8 7 9 ITU= 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00887 0.01310 0.02063 0.02077 0.02216 Eigenvalues --- 0.02444 0.04837 0.10379 0.15773 0.15985 Eigenvalues --- 0.16002 0.16010 0.16232 0.21677 0.34998 Eigenvalues --- 0.36444 0.37224 0.37230 0.38276 0.39153 Eigenvalues --- 0.43105 0.54466 0.577821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.06273171D-04 EMin= 8.87267295D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.02574188 RMS(Int)= 0.00071513 Iteration 2 RMS(Cart)= 0.00079620 RMS(Int)= 0.00014294 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00014294 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04834 -0.00137 0.00000 -0.00446 -0.00446 2.04388 R2 2.52919 -0.00573 0.00000 -0.01841 -0.01840 2.51080 R3 5.57656 0.00434 0.00000 0.00000 0.00000 5.57656 R4 2.03268 0.00193 0.00000 0.01542 0.01542 2.04810 R5 2.77755 -0.00060 0.00000 -0.00773 -0.00771 2.76985 R6 2.06249 -0.00057 0.00000 0.00510 0.00510 2.06759 R7 2.06604 -0.00104 0.00000 -0.00477 -0.00477 2.06128 R8 2.52280 -0.00136 0.00000 0.00120 0.00121 2.52401 R9 2.04331 -0.00036 0.00000 -0.00035 -0.00035 2.04296 R10 2.04322 -0.00031 0.00000 0.00032 0.00032 2.04354 A1 2.13660 0.00096 0.00000 0.02058 0.02056 2.15716 A2 1.97670 -0.00017 0.00000 -0.01317 -0.01320 1.96350 A3 2.16963 -0.00078 0.00000 -0.00714 -0.00717 2.16247 A4 2.12899 0.00257 0.00000 0.01277 0.01257 2.14156 A5 2.13560 -0.00176 0.00000 -0.00351 -0.00376 2.13184 A6 2.01855 -0.00081 0.00000 -0.00892 -0.00917 2.00938 A7 2.01563 -0.00072 0.00000 -0.00503 -0.00507 2.01056 A8 2.13629 0.00185 0.00000 0.00185 0.00186 2.13815 A9 2.13125 -0.00113 0.00000 0.00324 0.00320 2.13445 A10 2.16049 0.00009 0.00000 0.00547 0.00506 2.16555 A11 2.14528 0.00033 0.00000 0.00920 0.00879 2.15407 A12 1.97725 -0.00041 0.00000 -0.01376 -0.01417 1.96308 D1 -3.10734 -0.00095 0.00000 -0.08869 -0.08871 3.08713 D2 0.02398 -0.00073 0.00000 -0.04633 -0.04632 -0.02234 D3 0.00809 -0.00025 0.00000 -0.07553 -0.07555 -0.06745 D4 3.13941 -0.00003 0.00000 -0.03317 -0.03316 3.10626 D5 2.63131 0.00001 0.00000 0.01875 0.01874 2.65005 D6 -0.51568 0.00011 0.00000 0.03080 0.03076 -0.48492 D7 -0.50065 -0.00019 0.00000 -0.02096 -0.02092 -0.52158 D8 2.63554 -0.00009 0.00000 -0.00891 -0.00890 2.62663 D9 -0.01562 0.00013 0.00000 0.01959 0.01957 0.00396 D10 -3.13620 -0.00032 0.00000 -0.03773 -0.03774 3.10925 D11 3.12022 0.00023 0.00000 0.03241 0.03242 -3.13055 D12 -0.00037 -0.00021 0.00000 -0.02491 -0.02489 -0.02526 Item Value Threshold Converged? Maximum Force 0.006070 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.091345 0.001800 NO RMS Displacement 0.025698 0.001200 NO Predicted change in Energy=-2.082394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191518 -0.334295 0.923788 2 1 0 0.867396 -0.295745 0.706953 3 6 0 -1.029294 0.667148 0.677676 4 6 0 -2.471978 0.569875 0.917664 5 1 0 -2.969666 1.513608 1.144547 6 6 0 -3.130836 -0.590994 0.870300 7 1 0 -2.665405 -1.543433 0.658192 8 1 0 -4.188946 -0.683994 1.073191 9 1 0 -0.692113 1.616933 0.251860 10 1 0 -0.488815 -1.274463 1.373608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081573 0.000000 3 C 1.328656 2.127310 0.000000 4 C 2.453174 3.456171 1.465741 0.000000 5 H 3.343888 4.264773 2.167835 1.090780 0.000000 6 C 2.950991 4.012444 2.456930 1.335647 2.128505 7 H 2.766346 3.746970 2.750256 2.137945 3.110404 8 H 4.015476 5.084433 3.459108 2.131750 2.514198 9 H 2.123528 2.509484 1.094121 2.169688 2.448431 10 H 1.083809 1.800452 2.132204 2.746344 3.739041 6 7 8 9 10 6 C 0.000000 7 H 1.081090 0.000000 8 H 1.081393 1.797787 0.000000 9 H 3.347354 3.747919 4.265758 0.000000 10 H 2.775018 2.306882 3.758972 3.108025 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 -1.471942 -0.506670 -0.074683 2 1 0 -2.537402 -0.537165 0.108802 3 6 0 -0.728094 0.581570 0.091903 4 6 0 0.725231 0.584167 -0.098455 5 1 0 1.151637 1.540014 -0.405595 6 6 0 1.474840 -0.506321 0.082859 7 1 0 1.081792 -1.469507 0.377041 8 1 0 2.543469 -0.528521 -0.081311 9 1 0 -1.156601 1.536377 0.411005 10 1 0 -1.083105 -1.457678 -0.419691 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2206926 6.0256197 4.7325510 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 70.9253569400 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000813 -0.000133 -0.000330 Ang= -0.10 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) = 0.472563687882E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 0.009681710 -0.005677258 0.002306137 2 1 -0.000182275 0.000843744 0.000878147 3 6 -0.002605969 0.004698704 -0.004898171 4 6 -0.002304311 -0.002382816 0.001917250 5 1 -0.001185616 0.000007658 -0.000338056 6 6 -0.004073296 0.000956226 0.003406561 7 1 0.000255438 0.000596124 -0.001193812 8 1 0.000095831 0.000946134 -0.001439624 9 1 0.000319079 -0.000671515 0.000503947 10 1 -0.000000590 0.000682999 -0.001142379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009681710 RMS 0.002818732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006563627 RMS 0.001748026 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 6 5 8 7 10 9 DE= 1.13D-04 DEPred=-2.08D-04 R=-5.42D-01 Trust test=-5.42D-01 RLast= 1.55D-01 DXMaxT set to 5.09D-02 ITU= -1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60869. Iteration 1 RMS(Cart)= 0.01553065 RMS(Int)= 0.00026591 Iteration 2 RMS(Cart)= 0.00030103 RMS(Int)= 0.00003386 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003386 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04388 -0.00032 0.00271 0.00000 0.00271 2.04659 R2 2.51080 0.00656 0.01120 0.00000 0.01119 2.52199 R3 5.57656 0.00518 0.00000 0.00000 0.00000 5.57656 R4 2.04810 -0.00107 -0.00939 0.00000 -0.00939 2.03872 R5 2.76985 0.00238 0.00469 0.00000 0.00468 2.77453 R6 2.06759 -0.00068 -0.00310 0.00000 -0.00310 2.06448 R7 2.06128 0.00048 0.00290 0.00000 0.00290 2.06418 R8 2.52401 -0.00330 -0.00074 0.00000 -0.00074 2.52327 R9 2.04296 -0.00018 0.00021 0.00000 0.00021 2.04318 R10 2.04354 -0.00045 -0.00019 0.00000 -0.00019 2.04334 A1 2.15716 -0.00056 -0.01251 0.00000 -0.01251 2.14465 A2 1.96350 0.00044 0.00803 0.00000 0.00804 1.97154 A3 2.16247 0.00012 0.00436 0.00000 0.00437 2.16683 A4 2.14156 0.00030 -0.00765 0.00000 -0.00760 2.13396 A5 2.13184 -0.00069 0.00229 0.00000 0.00235 2.13419 A6 2.00938 0.00042 0.00558 0.00000 0.00564 2.01502 A7 2.01056 0.00100 0.00309 0.00000 0.00309 2.01366 A8 2.13815 0.00007 -0.00113 0.00000 -0.00114 2.13701 A9 2.13445 -0.00106 -0.00195 0.00000 -0.00194 2.13251 A10 2.16555 -0.00033 -0.00308 0.00000 -0.00298 2.16257 A11 2.15407 -0.00050 -0.00535 0.00000 -0.00525 2.14882 A12 1.96308 0.00090 0.00863 0.00000 0.00872 1.97180 D1 3.08713 0.00145 0.05400 0.00000 0.05400 3.14113 D2 -0.02234 0.00040 0.02819 0.00000 0.02819 0.00585 D3 -0.06745 0.00119 0.04598 0.00000 0.04599 -0.02147 D4 3.10626 0.00013 0.02018 0.00000 0.02018 3.12643 D5 2.65005 -0.00016 -0.01141 0.00000 -0.01140 2.63865 D6 -0.48492 -0.00071 -0.01872 0.00000 -0.01871 -0.50364 D7 -0.52158 0.00081 0.01274 0.00000 0.01273 -0.50885 D8 2.62663 0.00026 0.00542 0.00000 0.00542 2.63205 D9 0.00396 -0.00070 -0.01191 0.00000 -0.01191 -0.00795 D10 3.10925 0.00158 0.02297 0.00000 0.02297 3.13222 D11 -3.13055 -0.00131 -0.01973 0.00000 -0.01973 3.13290 D12 -0.02526 0.00098 0.01515 0.00000 0.01515 -0.01011 Item Value Threshold Converged? Maximum Force 0.006154 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.055270 0.001800 NO RMS Displacement 0.015598 0.001200 NO Predicted change in Energy=-7.956908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191091 -0.340150 0.922934 2 1 0 0.873997 -0.279912 0.736201 3 6 0 -1.030079 0.664830 0.663668 4 6 0 -2.472230 0.568332 0.921658 5 1 0 -2.971379 1.513036 1.148680 6 6 0 -3.130988 -0.592414 0.881465 7 1 0 -2.666875 -1.541682 0.652363 8 1 0 -4.190907 -0.677281 1.077824 9 1 0 -0.691373 1.613017 0.239725 10 1 0 -0.490252 -1.283135 1.353260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083010 0.000000 3 C 1.334580 2.126806 0.000000 4 C 2.455389 3.457042 1.468220 0.000000 5 H 3.348919 4.262829 2.173323 1.092316 0.000000 6 C 2.950991 4.019783 2.458031 1.335256 2.128332 7 H 2.765211 3.759902 2.747348 2.136016 3.109719 8 H 4.016986 5.091941 3.458847 2.128331 2.507939 9 H 2.128830 2.506003 1.092478 2.174362 2.456546 10 H 1.078842 1.802330 2.135771 2.746351 3.743850 6 7 8 9 10 6 C 0.000000 7 H 1.081202 0.000000 8 H 1.081290 1.803020 0.000000 9 H 3.350742 3.744997 4.265514 0.000000 10 H 2.770049 2.301258 3.760023 3.109358 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 -1.472304 -0.509887 -0.076136 2 1 0 -2.545127 -0.521018 0.071635 3 6 0 -0.727831 0.583454 0.101257 4 6 0 0.726198 0.583197 -0.102383 5 1 0 1.155639 1.538592 -0.412150 6 6 0 1.474628 -0.507681 0.078574 7 1 0 1.080372 -1.464432 0.391924 8 1 0 2.544663 -0.522379 -0.076342 9 1 0 -1.158031 1.537915 0.413411 10 1 0 -1.081666 -1.463179 -0.396350 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1675973 6.0193483 4.7274355 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 70.8960267068 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000310 -0.000045 -0.000130 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000503 0.000088 0.000201 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) = 0.470639104560E-01 A.U. after 8 cycles NFock= 7 Conv=0.98D-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 0.006637794 0.003039182 -0.000420521 2 1 -0.000956508 -0.000243838 0.000058568 3 6 -0.000309234 -0.001413272 -0.000353450 4 6 -0.000585108 -0.001387831 -0.000093790 5 1 -0.000270121 -0.000615915 -0.000186827 6 6 -0.004524155 0.001375151 0.001104390 7 1 -0.000106063 0.000350903 -0.000279911 8 1 0.000277532 0.000144789 -0.000449081 9 1 0.000303525 -0.000602527 0.000496431 10 1 -0.000467663 -0.000646643 0.000124191 ------------------------------------------------------------------- Cartesian Forces: Max 0.006637794 RMS 0.001682051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004655040 RMS 0.001060489 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 6 5 8 7 10 9 11 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01190 0.01869 0.02066 0.02140 0.02261 Eigenvalues --- 0.02720 0.04962 0.10904 0.15272 0.15971 Eigenvalues --- 0.16001 0.16040 0.16409 0.21504 0.33623 Eigenvalues --- 0.36335 0.37230 0.37271 0.37830 0.39473 Eigenvalues --- 0.47850 0.53975 0.590881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.37440281D-05 EMin= 1.19008760D-02 Quartic linear search produced a step of -0.00016. Iteration 1 RMS(Cart)= 0.00371536 RMS(Int)= 0.00003194 Iteration 2 RMS(Cart)= 0.00002391 RMS(Int)= 0.00002396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002396 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04659 -0.00096 0.00000 -0.00295 -0.00295 2.04364 R2 2.52199 -0.00102 0.00000 -0.00481 -0.00481 2.51718 R3 5.57656 0.00466 0.00000 0.00000 0.00000 5.57656 R4 2.03872 0.00074 0.00000 0.00311 0.00311 2.04183 R5 2.77453 0.00057 0.00000 -0.00202 -0.00201 2.77252 R6 2.06448 -0.00062 0.00000 -0.00054 -0.00054 2.06395 R7 2.06418 -0.00045 0.00000 -0.00178 -0.00178 2.06240 R8 2.52327 -0.00213 0.00000 -0.00475 -0.00474 2.51852 R9 2.04318 -0.00029 0.00000 -0.00076 -0.00076 2.04242 R10 2.04334 -0.00036 0.00000 -0.00084 -0.00084 2.04250 A1 2.14465 0.00036 0.00000 0.00509 0.00507 2.14972 A2 1.97154 0.00007 0.00000 -0.00137 -0.00139 1.97015 A3 2.16683 -0.00042 0.00000 -0.00352 -0.00354 2.16329 A4 2.13396 0.00168 0.00000 0.00341 0.00340 2.13735 A5 2.13419 -0.00134 0.00000 -0.00380 -0.00384 2.13035 A6 2.01502 -0.00034 0.00000 0.00046 0.00042 2.01545 A7 2.01366 -0.00006 0.00000 0.00263 0.00262 2.01628 A8 2.13701 0.00117 0.00000 -0.00048 -0.00047 2.13655 A9 2.13251 -0.00112 0.00000 -0.00215 -0.00216 2.13035 A10 2.16257 -0.00009 0.00000 0.00025 0.00018 2.16275 A11 2.14882 -0.00002 0.00000 0.00118 0.00111 2.14993 A12 1.97180 0.00011 0.00000 -0.00141 -0.00147 1.97033 D1 3.14113 0.00000 0.00001 0.00063 0.00063 -3.14143 D2 0.00585 -0.00029 0.00000 -0.01477 -0.01476 -0.00891 D3 -0.02147 0.00031 0.00000 0.01363 0.01362 -0.00784 D4 3.12643 0.00002 0.00000 -0.00177 -0.00176 3.12467 D5 2.63865 -0.00006 0.00000 -0.00132 -0.00133 2.63732 D6 -0.50364 -0.00021 0.00000 -0.00366 -0.00368 -0.50731 D7 -0.50885 0.00021 0.00000 0.01308 0.01310 -0.49575 D8 2.63205 0.00005 0.00000 0.01074 0.01075 2.64280 D9 -0.00795 -0.00020 0.00000 -0.00931 -0.00931 -0.01727 D10 3.13222 0.00043 0.00000 0.01386 0.01386 -3.13710 D11 3.13290 -0.00037 0.00000 -0.01181 -0.01181 3.12109 D12 -0.01011 0.00026 0.00000 0.01136 0.01136 0.00125 Item Value Threshold Converged? Maximum Force 0.002494 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.012090 0.001800 NO RMS Displacement 0.003724 0.001200 NO Predicted change in Energy=-3.198574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189736 -0.336975 0.923623 2 1 0 0.873700 -0.279509 0.735645 3 6 0 -1.031217 0.661708 0.661211 4 6 0 -2.471765 0.566952 0.922732 5 1 0 -2.972337 1.510797 1.145637 6 6 0 -3.129498 -0.591659 0.887863 7 1 0 -2.668002 -1.540279 0.652760 8 1 0 -4.190830 -0.675218 1.074467 9 1 0 -0.691115 1.611701 0.243206 10 1 0 -0.490376 -1.282878 1.350634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081450 0.000000 3 C 1.332036 2.126062 0.000000 4 C 2.454535 3.455956 1.467157 0.000000 5 H 3.347600 4.262076 2.173377 1.091376 0.000000 6 C 2.950991 4.018234 2.454605 1.332746 2.124022 7 H 2.768232 3.760328 2.743699 2.133499 3.105577 8 H 4.018199 5.091253 3.455620 2.126311 2.503688 9 H 2.124074 2.503561 1.092193 2.173470 2.455309 10 H 1.080489 1.801573 2.132892 2.744244 3.742563 6 7 8 9 10 6 C 0.000000 7 H 1.080801 0.000000 8 H 1.080846 1.801436 0.000000 9 H 3.349044 3.743100 4.262512 0.000000 10 H 2.767112 2.301160 3.760170 3.105686 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 -1.473439 -0.506950 -0.077079 2 1 0 -2.544597 -0.520450 0.071159 3 6 0 -0.726386 0.581009 0.103410 4 6 0 0.726258 0.581825 -0.102439 5 1 0 1.157262 1.536511 -0.408890 6 6 0 1.473614 -0.507245 0.075316 7 1 0 1.081435 -1.462101 0.395591 8 1 0 2.544731 -0.519640 -0.068849 9 1 0 -1.158308 1.536933 0.407610 10 1 0 -1.080797 -1.463086 -0.391868 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2665653 6.0211840 4.7332927 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 70.9321319202 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000005 0.000160 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) = 0.470476985913E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 0.007256026 -0.001025675 -0.000142581 2 1 -0.000224349 0.000048724 0.000108311 3 6 -0.000759112 0.002023547 0.000094920 4 6 0.000233929 0.000771694 -0.000107854 5 1 -0.000237546 0.000103715 0.000075005 6 6 -0.006444223 -0.001389938 -0.000612127 7 1 0.000121924 -0.000112589 0.000219867 8 1 0.000029635 0.000011344 0.000259079 9 1 0.000114137 -0.000225717 -0.000074639 10 1 -0.000090420 -0.000205105 0.000180019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007256026 RMS 0.001855911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005250376 RMS 0.001051094 Search for a local minimum. Step number 12 out of a maximum of 44 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 2 4 3 6 5 8 7 10 9 11 12 DE= -1.62D-05 DEPred=-3.20D-05 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 8.5579D-02 1.1269D-01 Trust test= 5.07D-01 RLast= 3.76D-02 DXMaxT set to 8.56D-02 ITU= 1 0 -1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.01264 0.01869 0.02039 0.02089 0.02226 Eigenvalues --- 0.03642 0.04894 0.10941 0.14339 0.16000 Eigenvalues --- 0.16013 0.16040 0.16302 0.21545 0.33481 Eigenvalues --- 0.35511 0.37159 0.37231 0.37707 0.40614 Eigenvalues --- 0.47739 0.53229 0.719241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.00583780D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67028 0.32972 Iteration 1 RMS(Cart)= 0.00327423 RMS(Int)= 0.00001161 Iteration 2 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04364 -0.00024 0.00097 -0.00185 -0.00087 2.04277 R2 2.51718 0.00232 0.00159 0.00155 0.00313 2.52032 R3 5.57656 0.00525 0.00000 0.00000 0.00000 5.57657 R4 2.04183 0.00028 -0.00103 0.00134 0.00032 2.04214 R5 2.77252 0.00104 0.00066 0.00023 0.00089 2.77342 R6 2.06395 -0.00013 0.00018 -0.00065 -0.00047 2.06347 R7 2.06240 0.00021 0.00059 -0.00039 0.00020 2.06260 R8 2.51852 0.00143 0.00156 -0.00091 0.00065 2.51918 R9 2.04242 0.00010 0.00025 -0.00022 0.00003 2.04245 R10 2.04250 0.00001 0.00028 -0.00044 -0.00016 2.04234 A1 2.14972 -0.00003 -0.00167 0.00165 -0.00002 2.14970 A2 1.97015 0.00004 0.00046 -0.00003 0.00043 1.97058 A3 2.16329 -0.00001 0.00117 -0.00162 -0.00045 2.16285 A4 2.13735 0.00050 -0.00112 0.00127 0.00014 2.13749 A5 2.13035 -0.00044 0.00126 -0.00289 -0.00163 2.12872 A6 2.01545 -0.00006 -0.00014 0.00166 0.00152 2.01697 A7 2.01628 -0.00011 -0.00086 0.00215 0.00129 2.01757 A8 2.13655 0.00057 0.00015 0.00000 0.00015 2.13670 A9 2.13035 -0.00045 0.00071 -0.00215 -0.00143 2.12892 A10 2.16275 -0.00001 -0.00006 -0.00010 -0.00015 2.16260 A11 2.14993 -0.00004 -0.00037 0.00011 -0.00024 2.14969 A12 1.97033 0.00006 0.00049 0.00001 0.00051 1.97084 D1 -3.14143 -0.00001 -0.00021 -0.00211 -0.00231 3.13945 D2 -0.00891 0.00016 0.00487 0.00277 0.00763 -0.00128 D3 -0.00784 -0.00015 -0.00449 -0.00225 -0.00673 -0.01458 D4 3.12467 0.00002 0.00058 0.00263 0.00320 3.12787 D5 2.63732 0.00009 0.00044 0.00636 0.00681 2.64413 D6 -0.50731 0.00015 0.00121 0.00800 0.00923 -0.49809 D7 -0.49575 -0.00006 -0.00432 0.00181 -0.00252 -0.49827 D8 2.64280 0.00000 -0.00354 0.00345 -0.00010 2.64270 D9 -0.01727 0.00018 0.00307 0.00021 0.00328 -0.01399 D10 -3.13710 -0.00025 -0.00457 -0.00107 -0.00564 3.14044 D11 3.12109 0.00025 0.00390 0.00196 0.00585 3.12694 D12 0.00125 -0.00019 -0.00375 0.00068 -0.00306 -0.00181 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.009562 0.001800 NO RMS Displacement 0.003276 0.001200 NO Predicted change in Energy=-9.710560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189569 -0.338209 0.922018 2 1 0 0.873628 -0.280690 0.735363 3 6 0 -1.030941 0.663954 0.664138 4 6 0 -2.472698 0.568218 0.921248 5 1 0 -2.975790 1.511096 1.143078 6 6 0 -3.129470 -0.591343 0.886639 7 1 0 -2.665657 -1.540390 0.657820 8 1 0 -4.190333 -0.675859 1.074980 9 1 0 -0.688981 1.612622 0.245290 10 1 0 -0.491366 -1.284758 1.347205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080988 0.000000 3 C 1.333694 2.127159 0.000000 4 C 2.456479 3.457324 1.467629 0.000000 5 H 3.351391 4.265529 2.174735 1.091480 0.000000 6 C 2.950991 4.017982 2.455423 1.333090 2.123589 7 H 2.765149 3.757577 2.744352 2.133742 3.105354 8 H 4.017900 5.090697 3.456248 2.126413 2.502504 9 H 2.124409 2.503307 1.091943 2.174706 2.458826 10 H 1.080657 1.801585 2.134291 2.746021 3.745774 6 7 8 9 10 6 C 0.000000 7 H 1.080820 0.000000 8 H 1.080762 1.801687 0.000000 9 H 3.350340 3.744184 4.264387 0.000000 10 H 2.766322 2.295242 3.758620 3.106135 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 -1.473902 -0.507576 -0.075761 2 1 0 -2.544766 -0.520626 0.071259 3 6 0 -0.726415 0.582798 0.100556 4 6 0 0.727320 0.582505 -0.100912 5 1 0 1.161390 1.536524 -0.405477 6 6 0 1.473194 -0.508170 0.075804 7 1 0 1.078467 -1.464291 0.389165 8 1 0 2.543967 -0.522247 -0.070116 9 1 0 -1.159532 1.537371 0.406400 10 1 0 -1.080709 -1.464068 -0.389355 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2309870 6.0211513 4.7292903 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 70.9196373230 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000078 0.000231 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) = 0.470377832796E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 0.005653988 0.000581580 -0.000036863 2 1 -0.000116792 0.000075058 0.000004753 3 6 0.000057324 0.000035292 -0.000208903 4 6 0.000514006 0.000499330 0.000117767 5 1 -0.000084096 0.000122127 -0.000078021 6 6 -0.005989818 -0.001134750 -0.000042657 7 1 0.000045151 -0.000064739 -0.000005879 8 1 -0.000035979 0.000030172 0.000011122 9 1 0.000043255 -0.000066109 0.000184785 10 1 -0.000087038 -0.000077962 0.000053896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989818 RMS 0.001529303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004953901 RMS 0.000919613 Search for a local minimum. Step number 13 out of a maximum of 44 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 2 4 3 6 5 8 7 10 9 11 12 13 DE= -9.92D-06 DEPred=-9.71D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.4393D-01 5.7296D-02 Trust test= 1.02D+00 RLast= 1.91D-02 DXMaxT set to 8.56D-02 ITU= 1 1 0 -1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.01380 0.01561 0.01885 0.02085 0.02237 Eigenvalues --- 0.03999 0.04970 0.11121 0.13302 0.15956 Eigenvalues --- 0.16008 0.16027 0.16393 0.21604 0.33511 Eigenvalues --- 0.35259 0.36917 0.37231 0.37928 0.40066 Eigenvalues --- 0.51707 0.53619 0.725781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.28327497D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93377 0.01236 0.05387 Iteration 1 RMS(Cart)= 0.00303417 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04277 -0.00011 0.00022 -0.00106 -0.00085 2.04192 R2 2.52032 0.00020 0.00005 0.00000 0.00005 2.52037 R3 5.57657 0.00495 0.00000 0.00000 0.00000 5.57656 R4 2.04214 0.00011 -0.00019 0.00062 0.00044 2.04258 R5 2.77342 0.00062 0.00005 -0.00009 -0.00004 2.77337 R6 2.06347 -0.00011 0.00006 -0.00060 -0.00054 2.06293 R7 2.06260 0.00013 0.00008 0.00013 0.00021 2.06281 R8 2.51918 0.00116 0.00021 0.00140 0.00161 2.52079 R9 2.04245 0.00008 0.00004 0.00010 0.00014 2.04259 R10 2.04234 0.00003 0.00006 -0.00010 -0.00004 2.04230 A1 2.14970 -0.00007 -0.00027 0.00030 0.00002 2.14972 A2 1.97058 0.00010 0.00005 0.00055 0.00060 1.97118 A3 2.16285 -0.00003 0.00022 -0.00083 -0.00061 2.16223 A4 2.13749 0.00081 -0.00019 0.00021 0.00001 2.13751 A5 2.12872 -0.00047 0.00031 -0.00143 -0.00112 2.12761 A6 2.01697 -0.00034 -0.00012 0.00122 0.00110 2.01807 A7 2.01757 -0.00046 -0.00023 0.00080 0.00057 2.01814 A8 2.13670 0.00093 0.00002 0.00021 0.00023 2.13692 A9 2.12892 -0.00047 0.00021 -0.00101 -0.00080 2.12812 A10 2.16260 0.00001 0.00000 0.00001 0.00001 2.16260 A11 2.14969 -0.00004 -0.00004 -0.00017 -0.00022 2.14947 A12 1.97084 0.00003 0.00005 0.00018 0.00023 1.97107 D1 3.13945 0.00008 0.00012 0.00098 0.00110 3.14055 D2 -0.00128 -0.00005 0.00029 -0.00248 -0.00219 -0.00347 D3 -0.01458 0.00006 -0.00029 0.00211 0.00182 -0.01275 D4 3.12787 -0.00007 -0.00012 -0.00135 -0.00147 3.12641 D5 2.64413 0.00000 -0.00038 0.00436 0.00398 2.64811 D6 -0.49809 -0.00008 -0.00041 0.00401 0.00360 -0.49449 D7 -0.49827 0.00012 -0.00054 0.00762 0.00708 -0.49119 D8 2.64270 0.00004 -0.00057 0.00727 0.00670 2.64939 D9 -0.01399 0.00005 0.00028 0.00117 0.00145 -0.01254 D10 3.14044 0.00004 -0.00037 -0.00005 -0.00043 3.14001 D11 3.12694 -0.00003 0.00025 0.00080 0.00104 3.12799 D12 -0.00181 -0.00004 -0.00041 -0.00043 -0.00083 -0.00265 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.008231 0.001800 NO RMS Displacement 0.003034 0.001200 NO Predicted change in Energy=-2.041242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189638 -0.338248 0.920805 2 1 0 0.873373 -0.280329 0.735824 3 6 0 -1.030712 0.664463 0.663952 4 6 0 -2.472608 0.568613 0.920115 5 1 0 -2.976958 1.511562 1.139332 6 6 0 -3.129517 -0.591908 0.887408 7 1 0 -2.665042 -1.541573 0.662176 8 1 0 -4.190425 -0.676085 1.075527 9 1 0 -0.686878 1.614108 0.249622 10 1 0 -0.492771 -1.285963 1.343019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080539 0.000000 3 C 1.333720 2.126814 0.000000 4 C 2.456491 3.456914 1.467607 0.000000 5 H 3.352418 4.265998 2.175186 1.091594 0.000000 6 C 2.950991 4.017859 2.456294 1.333944 2.123987 7 H 2.764508 3.757199 2.745475 2.134584 3.105898 8 H 4.018006 5.090587 3.456913 2.127046 2.502473 9 H 2.123542 2.501933 1.091658 2.175190 2.458977 10 H 1.080887 1.801759 2.134168 2.745551 3.746840 6 7 8 9 10 6 C 0.000000 7 H 1.080894 0.000000 8 H 1.080741 1.801867 0.000000 9 H 3.352575 3.747220 4.266374 0.000000 10 H 2.764366 2.290773 3.757146 3.105415 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 -1.473592 -0.508190 -0.075228 2 1 0 -2.544275 -0.521444 0.069782 3 6 0 -0.726917 0.582924 0.100144 4 6 0 0.726986 0.583229 -0.099944 5 1 0 1.161885 1.537856 -0.401819 6 6 0 1.473559 -0.508253 0.075276 7 1 0 1.078678 -1.465557 0.385067 8 1 0 2.544389 -0.521524 -0.070145 9 1 0 -1.162295 1.537681 0.401148 10 1 0 -1.078596 -1.465275 -0.385525 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2196521 6.0219348 4.7274858 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 70.9159776508 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000041 -0.000184 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) = 0.470355469272E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 0.005376888 0.000390666 -0.000012282 2 1 0.000093431 0.000057222 -0.000017050 3 6 -0.000004769 0.000003208 0.000086492 4 6 -0.000042977 -0.000393175 -0.000037629 5 1 -0.000010360 0.000051050 -0.000105212 6 6 -0.005380260 -0.000253430 0.000103324 7 1 0.000018719 0.000035260 -0.000045786 8 1 -0.000004844 0.000054024 -0.000025455 9 1 -0.000036156 0.000069102 0.000038544 10 1 -0.000009673 -0.000013928 0.000015054 ------------------------------------------------------------------- Cartesian Forces: Max 0.005380260 RMS 0.001393946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004851805 RMS 0.000891746 Search for a local minimum. Step number 14 out of a maximum of 44 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 2 4 3 6 5 8 7 10 9 11 12 13 14 DE= -2.24D-06 DEPred=-2.04D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 1.4393D-01 3.6439D-02 Trust test= 1.10D+00 RLast= 1.21D-02 DXMaxT set to 8.56D-02 ITU= 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00677 0.01545 0.01888 0.02092 0.02243 Eigenvalues --- 0.03945 0.04957 0.10932 0.15270 0.15988 Eigenvalues --- 0.16025 0.16306 0.16750 0.21617 0.33711 Eigenvalues --- 0.35461 0.37057 0.37231 0.37975 0.42920 Eigenvalues --- 0.52802 0.70790 0.744721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.31174850D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21308 0.00662 -0.13403 -0.08567 Iteration 1 RMS(Cart)= 0.00455269 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04192 0.00010 -0.00063 -0.00002 -0.00064 2.04128 R2 2.52037 0.00037 0.00029 0.00001 0.00030 2.52066 R3 5.57656 0.00485 0.00000 0.00000 0.00000 5.57656 R4 2.04258 0.00002 0.00043 0.00035 0.00078 2.04336 R5 2.77337 0.00057 0.00001 -0.00015 -0.00014 2.77323 R6 2.06293 0.00003 -0.00026 -0.00004 -0.00031 2.06263 R7 2.06281 0.00003 -0.00006 0.00024 0.00017 2.06299 R8 2.52079 0.00004 0.00008 0.00012 0.00020 2.52099 R9 2.04259 -0.00001 -0.00003 0.00006 0.00004 2.04263 R10 2.04230 0.00000 -0.00012 0.00001 -0.00010 2.04220 A1 2.14972 -0.00006 0.00044 -0.00044 -0.00001 2.14971 A2 1.97118 0.00004 0.00010 0.00045 0.00055 1.97173 A3 2.16223 0.00003 -0.00053 -0.00001 -0.00055 2.16169 A4 2.13751 0.00096 0.00032 0.00034 0.00066 2.13817 A5 2.12761 -0.00042 -0.00092 -0.00012 -0.00104 2.12657 A6 2.01807 -0.00054 0.00061 -0.00023 0.00038 2.01845 A7 2.01814 -0.00054 0.00063 -0.00046 0.00018 2.01832 A8 2.13692 0.00103 0.00004 0.00088 0.00091 2.13784 A9 2.12812 -0.00049 -0.00067 -0.00042 -0.00109 2.12703 A10 2.16260 -0.00002 -0.00002 -0.00008 -0.00010 2.16250 A11 2.14947 -0.00004 0.00000 -0.00037 -0.00038 2.14909 A12 1.97107 0.00006 0.00003 0.00045 0.00048 1.97154 D1 3.14055 0.00004 -0.00022 -0.00007 -0.00029 3.14026 D2 -0.00347 -0.00001 -0.00006 0.00117 0.00111 -0.00236 D3 -0.01275 0.00002 0.00008 -0.00094 -0.00086 -0.01361 D4 3.12641 -0.00003 0.00024 0.00031 0.00055 3.12695 D5 2.64811 0.00003 0.00223 0.00758 0.00982 2.65793 D6 -0.49449 -0.00006 0.00248 0.00625 0.00873 -0.48576 D7 -0.49119 0.00007 0.00208 0.00642 0.00849 -0.48270 D8 2.64939 -0.00001 0.00233 0.00508 0.00740 2.65680 D9 -0.01254 0.00001 0.00023 -0.00011 0.00013 -0.01241 D10 3.14001 0.00007 -0.00014 0.00109 0.00095 3.14096 D11 3.12799 -0.00008 0.00050 -0.00153 -0.00103 3.12696 D12 -0.00265 -0.00002 0.00012 -0.00033 -0.00021 -0.00286 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.012765 0.001800 NO RMS Displacement 0.004553 0.001200 NO Predicted change in Energy=-1.376695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189417 -0.338740 0.918911 2 1 0 0.873474 -0.279784 0.735563 3 6 0 -1.030430 0.665192 0.665836 4 6 0 -2.472717 0.568681 0.919103 5 1 0 -2.979004 1.511983 1.132723 6 6 0 -3.129356 -0.592195 0.889443 7 1 0 -2.664072 -1.542594 0.668931 8 1 0 -4.190768 -0.675367 1.074839 9 1 0 -0.685364 1.615980 0.255600 10 1 0 -0.493521 -1.288517 1.336830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080199 0.000000 3 C 1.333878 2.126662 0.000000 4 C 2.457005 3.456960 1.467532 0.000000 5 H 3.354503 4.267289 2.175312 1.091687 0.000000 6 C 2.950991 4.017951 2.456932 1.334049 2.123524 7 H 2.763271 3.756774 2.746473 2.134638 3.105596 8 H 4.018512 5.090986 3.457184 2.126877 2.501244 9 H 2.122940 2.500852 1.091495 2.175248 2.457834 10 H 1.081300 1.802148 2.134358 2.746069 3.749945 6 7 8 9 10 6 C 0.000000 7 H 1.080913 0.000000 8 H 1.080687 1.802123 0.000000 9 H 3.354234 3.750028 4.267233 0.000000 10 H 2.762725 2.285155 3.756891 3.105151 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 -1.473702 -0.508543 -0.073862 2 1 0 -2.544347 -0.521005 0.068944 3 6 0 -0.727171 0.583399 0.098131 4 6 0 0.727149 0.583485 -0.098355 5 1 0 1.163810 1.539271 -0.394295 6 6 0 1.473581 -0.508674 0.074017 7 1 0 1.078054 -1.467328 0.378837 8 1 0 2.544788 -0.520549 -0.068318 9 1 0 -1.163885 1.538693 0.394871 10 1 0 -1.077559 -1.467079 -0.379626 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2177784 6.0230150 4.7250453 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 70.9144423781 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000044 -0.000005 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) = 0.470335299644E-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 0.005007780 0.000328774 0.000143281 2 1 0.000234788 0.000035037 -0.000044821 3 6 0.000075904 -0.000235316 0.000039962 4 6 -0.000130382 -0.000395520 -0.000053908 5 1 0.000053241 0.000055658 -0.000071383 6 6 -0.005236746 -0.000176087 0.000029521 7 1 -0.000005210 0.000035386 -0.000008879 8 1 -0.000020409 0.000015303 0.000000778 9 1 -0.000061253 0.000191018 0.000036383 10 1 0.000082288 0.000145747 -0.000070936 ------------------------------------------------------------------- Cartesian Forces: Max 0.005236746 RMS 0.001329749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004786503 RMS 0.000882535 Search for a local minimum. Step number 15 out of a maximum of 44 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 2 4 3 6 5 8 7 10 9 11 12 13 14 15 DE= -2.02D-06 DEPred=-1.38D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 1.4393D-01 5.2807D-02 Trust test= 1.47D+00 RLast= 1.76D-02 DXMaxT set to 8.56D-02 ITU= 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.01882 0.01888 0.02111 0.02241 Eigenvalues --- 0.03931 0.04949 0.10825 0.15823 0.15997 Eigenvalues --- 0.16033 0.16347 0.18302 0.21608 0.33778 Eigenvalues --- 0.36825 0.37224 0.37755 0.38629 0.44040 Eigenvalues --- 0.56681 0.71959 0.854991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.45304213D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95303 -0.66531 -0.24276 -0.00597 -0.03899 Iteration 1 RMS(Cart)= 0.01016338 RMS(Int)= 0.00004741 Iteration 2 RMS(Cart)= 0.00005537 RMS(Int)= 0.00001005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001005 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04128 0.00024 -0.00101 0.00030 -0.00071 2.04057 R2 2.52066 0.00027 0.00025 0.00014 0.00038 2.52104 R3 5.57656 0.00479 0.00000 0.00000 0.00000 5.57657 R4 2.04336 -0.00018 0.00101 0.00021 0.00121 2.04458 R5 2.77323 0.00055 -0.00018 -0.00005 -0.00026 2.77297 R6 2.06263 0.00013 -0.00049 0.00020 -0.00029 2.06234 R7 2.06299 0.00001 0.00017 0.00024 0.00041 2.06340 R8 2.52099 -0.00001 0.00050 -0.00048 0.00000 2.52099 R9 2.04263 -0.00003 0.00005 -0.00003 0.00002 2.04265 R10 2.04220 0.00002 -0.00015 0.00002 -0.00012 2.04208 A1 2.14971 -0.00005 0.00019 -0.00037 -0.00018 2.14953 A2 1.97173 -0.00001 0.00066 0.00025 0.00091 1.97263 A3 2.16169 0.00006 -0.00085 0.00013 -0.00072 2.16097 A4 2.13817 0.00098 0.00077 0.00063 0.00137 2.13954 A5 2.12657 -0.00036 -0.00153 0.00002 -0.00150 2.12507 A6 2.01845 -0.00062 0.00077 -0.00065 0.00013 2.01858 A7 2.01832 -0.00059 0.00049 -0.00057 -0.00006 2.01826 A8 2.13784 0.00102 0.00092 0.00097 0.00186 2.13970 A9 2.12703 -0.00043 -0.00142 -0.00040 -0.00180 2.12523 A10 2.16250 -0.00001 -0.00009 -0.00007 -0.00016 2.16234 A11 2.14909 -0.00001 -0.00039 -0.00029 -0.00068 2.14840 A12 1.97154 0.00002 0.00049 0.00037 0.00086 1.97240 D1 3.14026 0.00005 -0.00004 0.00124 0.00119 3.14145 D2 -0.00236 -0.00004 0.00020 -0.00130 -0.00110 -0.00346 D3 -0.01361 0.00005 -0.00007 0.00146 0.00139 -0.01222 D4 3.12695 -0.00005 0.00017 -0.00108 -0.00090 3.12605 D5 2.65793 -0.00002 0.01076 0.00728 0.01804 2.67597 D6 -0.48576 -0.00008 0.00963 0.00793 0.01756 -0.46820 D7 -0.48270 0.00007 0.01053 0.00967 0.02020 -0.46250 D8 2.65680 0.00001 0.00940 0.01032 0.01972 2.67652 D9 -0.01241 0.00002 0.00032 0.00077 0.00109 -0.01133 D10 3.14096 0.00004 0.00107 -0.00166 -0.00060 3.14036 D11 3.12696 -0.00004 -0.00088 0.00145 0.00058 3.12753 D12 -0.00286 -0.00003 -0.00013 -0.00097 -0.00110 -0.00396 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.028363 0.001800 NO RMS Displacement 0.010166 0.001200 NO Predicted change in Energy=-2.177399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189171 -0.339824 0.914937 2 1 0 0.874009 -0.278235 0.736417 3 6 0 -1.029978 0.666145 0.668288 4 6 0 -2.473103 0.568639 0.915530 5 1 0 -2.982544 1.512876 1.118361 6 6 0 -3.129226 -0.592693 0.893091 7 1 0 -2.662308 -1.544866 0.683940 8 1 0 -4.191315 -0.673952 1.075044 9 1 0 -0.682300 1.620764 0.269730 10 1 0 -0.495240 -1.294215 1.322441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079821 0.000000 3 C 1.334079 2.126421 0.000000 4 C 2.457977 3.457230 1.467394 0.000000 5 H 3.358097 4.269305 2.175323 1.091905 0.000000 6 C 2.950991 4.018623 2.458059 1.334051 2.122660 7 H 2.760778 3.756681 2.748330 2.134557 3.105006 8 H 4.019258 5.092030 3.457652 2.126435 2.499044 9 H 2.122115 2.499218 1.091341 2.175086 2.454167 10 H 1.081943 1.802910 2.134683 2.747315 3.756073 6 7 8 9 10 6 C 0.000000 7 H 1.080921 0.000000 8 H 1.080621 1.802586 0.000000 9 H 3.357889 3.756756 4.269360 0.000000 10 H 2.759413 2.273036 3.755915 3.104882 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 -1.473827 -0.509321 -0.071195 2 1 0 -2.544892 -0.519799 0.065649 3 6 0 -0.727672 0.584074 0.094653 4 6 0 0.727477 0.584007 -0.094519 5 1 0 1.166895 1.542103 -0.379508 6 6 0 1.473713 -0.509278 0.071470 7 1 0 1.077027 -1.470999 0.364941 8 1 0 2.545417 -0.518740 -0.066743 9 1 0 -1.167177 1.541737 0.378807 10 1 0 -1.075415 -1.471191 -0.365599 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2175514 6.0254556 4.7202197 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 70.9123694032 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000080 -0.000039 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) = 0.470310871975E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 0.004510231 0.000163165 0.000258343 2 1 0.000387590 -0.000008788 -0.000066054 3 6 0.000205418 -0.000386805 0.000207821 4 6 -0.000181826 -0.000230375 -0.000083748 5 1 0.000143454 0.000050641 -0.000068067 6 6 -0.005085253 -0.000250932 0.000097335 7 1 -0.000061424 0.000024640 -0.000036359 8 1 -0.000058791 -0.000050494 -0.000034625 9 1 -0.000089700 0.000286566 -0.000074707 10 1 0.000230301 0.000402382 -0.000199940 ------------------------------------------------------------------- Cartesian Forces: Max 0.005085253 RMS 0.001254883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004692675 RMS 0.000871644 Search for a local minimum. Step number 16 out of a maximum of 44 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 2 4 3 6 5 8 7 10 9 11 12 13 14 15 16 DE= -2.44D-06 DEPred=-2.18D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.4393D-01 1.1444D-01 Trust test= 1.12D+00 RLast= 3.81D-02 DXMaxT set to 1.14D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00161 0.01884 0.01935 0.02128 0.02252 Eigenvalues --- 0.04036 0.04970 0.10688 0.15859 0.16031 Eigenvalues --- 0.16060 0.16299 0.17510 0.21570 0.33709 Eigenvalues --- 0.36895 0.37227 0.37846 0.40417 0.43592 Eigenvalues --- 0.61238 0.73369 0.824531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.80835157D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19628 0.19086 -0.53411 0.05701 0.08996 Iteration 1 RMS(Cart)= 0.00643462 RMS(Int)= 0.00001977 Iteration 2 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000703 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04057 0.00039 -0.00019 0.00065 0.00047 2.04103 R2 2.52104 0.00016 -0.00010 -0.00008 -0.00018 2.52086 R3 5.57657 0.00469 0.00000 0.00000 0.00000 5.57656 R4 2.04458 -0.00050 0.00045 -0.00051 -0.00006 2.04451 R5 2.77297 0.00055 -0.00018 0.00016 -0.00003 2.77294 R6 2.06234 0.00025 -0.00005 0.00031 0.00025 2.06259 R7 2.06340 -0.00004 0.00010 0.00022 0.00032 2.06372 R8 2.52099 0.00015 -0.00022 0.00032 0.00009 2.52108 R9 2.04265 -0.00004 -0.00001 0.00000 -0.00001 2.04264 R10 2.04208 0.00006 -0.00004 0.00014 0.00009 2.04217 A1 2.14953 -0.00003 -0.00004 -0.00050 -0.00054 2.14899 A2 1.97263 -0.00009 0.00026 -0.00001 0.00025 1.97288 A3 2.16097 0.00011 -0.00022 0.00051 0.00029 2.16125 A4 2.13954 0.00097 0.00051 0.00036 0.00085 2.14038 A5 2.12507 -0.00030 -0.00039 0.00036 -0.00002 2.12505 A6 2.01858 -0.00067 -0.00013 -0.00071 -0.00083 2.01775 A7 2.01826 -0.00065 -0.00014 -0.00082 -0.00095 2.01731 A8 2.13970 0.00097 0.00067 0.00069 0.00134 2.14103 A9 2.12523 -0.00033 -0.00053 0.00013 -0.00039 2.12484 A10 2.16234 0.00002 -0.00006 0.00004 -0.00002 2.16232 A11 2.14840 0.00004 -0.00023 -0.00004 -0.00026 2.14814 A12 1.97240 -0.00006 0.00027 0.00000 0.00027 1.97267 D1 3.14145 0.00001 0.00017 -0.00018 -0.00001 3.14144 D2 -0.00346 -0.00003 -0.00015 0.00042 0.00027 -0.00319 D3 -0.01222 0.00003 0.00028 -0.00026 0.00001 -0.01221 D4 3.12605 -0.00001 -0.00004 0.00033 0.00029 3.12635 D5 2.67597 -0.00002 0.00614 0.00638 0.01252 2.68849 D6 -0.46820 -0.00008 0.00547 0.00662 0.01208 -0.45612 D7 -0.46250 0.00002 0.00644 0.00582 0.01226 -0.45024 D8 2.67652 -0.00004 0.00576 0.00605 0.01182 2.68834 D9 -0.01133 -0.00001 -0.00025 -0.00029 -0.00053 -0.01186 D10 3.14036 0.00007 0.00082 -0.00002 0.00080 3.14116 D11 3.12753 -0.00007 -0.00097 -0.00004 -0.00100 3.12653 D12 -0.00396 0.00000 0.00010 0.00023 0.00033 -0.00363 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.017875 0.001800 NO RMS Displacement 0.006435 0.001200 NO Predicted change in Energy=-1.150710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189135 -0.340643 0.912604 2 1 0 0.874598 -0.277165 0.736559 3 6 0 -1.029547 0.666637 0.670523 4 6 0 -2.473316 0.568457 0.913592 5 1 0 -2.984014 1.513795 1.108912 6 6 0 -3.129259 -0.593113 0.895949 7 1 0 -2.661654 -1.546371 0.693399 8 1 0 -4.192089 -0.673079 1.074400 9 1 0 -0.681167 1.623852 0.278494 10 1 0 -0.495594 -1.297730 1.313348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080068 0.000000 3 C 1.333982 2.126238 0.000000 4 C 2.458445 3.457592 1.467376 0.000000 5 H 3.359885 4.270254 2.174811 1.092074 0.000000 6 C 2.950991 4.019464 2.458979 1.334098 2.122619 7 H 2.759562 3.757369 2.749855 2.134586 3.105026 8 H 4.019992 5.093348 3.458269 2.126370 2.498611 9 H 2.122130 2.498818 1.091475 2.174628 2.450471 10 H 1.081910 1.803237 2.134729 2.748427 3.760147 6 7 8 9 10 6 C 0.000000 7 H 1.080917 0.000000 8 H 1.080670 1.802784 0.000000 9 H 3.359961 3.760957 4.270355 0.000000 10 H 2.758061 2.266711 3.756509 3.104997 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 -1.473787 -0.509876 -0.069410 2 1 0 -2.545519 -0.518889 0.064215 3 6 0 -0.728138 0.584393 0.092115 4 6 0 0.727631 0.584288 -0.092083 5 1 0 1.167949 1.544394 -0.369467 6 6 0 1.473931 -0.509664 0.069544 7 1 0 1.076871 -1.473233 0.356353 8 1 0 2.546195 -0.517315 -0.064760 9 1 0 -1.168523 1.543857 0.369255 10 1 0 -1.074801 -1.473654 -0.356590 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2176446 6.0266883 4.7169866 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 70.9101679887 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000030 -0.000046 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) = 0.470291687169E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 0.004700063 0.000114963 0.000262817 2 1 0.000287416 -0.000050652 -0.000039395 3 6 0.000036817 -0.000292101 0.000125119 4 6 -0.000213623 -0.000149224 -0.000047063 5 1 0.000128345 -0.000018959 -0.000039014 6 6 -0.005028734 -0.000184931 -0.000014139 7 1 -0.000067303 0.000018720 0.000011435 8 1 -0.000025132 -0.000070684 -0.000004012 9 1 -0.000053064 0.000231724 -0.000057217 10 1 0.000235214 0.000401142 -0.000198533 ------------------------------------------------------------------- Cartesian Forces: Max 0.005028734 RMS 0.001266216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004641167 RMS 0.000859090 Search for a local minimum. Step number 17 out of a maximum of 44 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 2 4 3 6 5 8 7 10 9 11 12 13 14 15 16 17 DE= -1.92D-06 DEPred=-1.15D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.9247D-01 7.3496D-02 Trust test= 1.67D+00 RLast= 2.45D-02 DXMaxT set to 1.14D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00115 0.01889 0.02016 0.02152 0.02320 Eigenvalues --- 0.04257 0.04976 0.10861 0.14021 0.16027 Eigenvalues --- 0.16035 0.16197 0.16609 0.21714 0.33598 Eigenvalues --- 0.36842 0.37234 0.37771 0.39698 0.42336 Eigenvalues --- 0.56326 0.69489 0.803221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.66842863D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.34359 -1.05419 -1.09624 0.62722 0.17961 Iteration 1 RMS(Cart)= 0.00925135 RMS(Int)= 0.00003840 Iteration 2 RMS(Cart)= 0.00004636 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04103 0.00029 0.00109 0.00001 0.00110 2.04214 R2 2.52086 0.00033 -0.00039 0.00026 -0.00013 2.52073 R3 5.57656 0.00464 0.00000 0.00000 0.00000 5.57656 R4 2.04451 -0.00050 -0.00044 -0.00061 -0.00106 2.04346 R5 2.77294 0.00056 0.00000 -0.00012 -0.00013 2.77281 R6 2.06259 0.00021 0.00060 0.00004 0.00064 2.06323 R7 2.06372 -0.00008 0.00037 -0.00025 0.00012 2.06384 R8 2.52108 0.00010 -0.00033 0.00006 -0.00027 2.52081 R9 2.04264 -0.00005 -0.00006 -0.00007 -0.00013 2.04251 R10 2.04217 0.00003 0.00018 -0.00003 0.00015 2.04232 A1 2.14899 0.00002 -0.00077 0.00032 -0.00045 2.14855 A2 1.97288 -0.00011 0.00005 -0.00051 -0.00046 1.97242 A3 2.16125 0.00009 0.00073 0.00018 0.00091 2.16217 A4 2.14038 0.00097 0.00100 0.00051 0.00150 2.14188 A5 2.12505 -0.00035 0.00058 -0.00040 0.00018 2.12523 A6 2.01775 -0.00062 -0.00158 -0.00011 -0.00168 2.01607 A7 2.01731 -0.00056 -0.00154 0.00000 -0.00153 2.01578 A8 2.14103 0.00090 0.00155 0.00001 0.00156 2.14259 A9 2.12484 -0.00034 -0.00002 -0.00002 -0.00003 2.12481 A10 2.16232 0.00002 0.00001 0.00018 0.00019 2.16251 A11 2.14814 0.00006 -0.00020 0.00031 0.00011 2.14825 A12 1.97267 -0.00008 0.00019 -0.00048 -0.00029 1.97238 D1 3.14144 0.00001 0.00037 -0.00035 0.00001 3.14145 D2 -0.00319 -0.00004 -0.00046 0.00010 -0.00036 -0.00355 D3 -0.01221 0.00004 0.00079 -0.00018 0.00061 -0.01160 D4 3.12635 -0.00002 -0.00004 0.00028 0.00024 3.12659 D5 2.68849 -0.00004 0.01341 0.00374 0.01716 2.70565 D6 -0.45612 -0.00009 0.01363 0.00318 0.01681 -0.43930 D7 -0.45024 0.00001 0.01419 0.00331 0.01750 -0.43274 D8 2.68834 -0.00004 0.01441 0.00275 0.01716 2.70550 D9 -0.01186 0.00002 -0.00076 0.00105 0.00028 -0.01158 D10 3.14116 0.00003 0.00021 -0.00006 0.00015 3.14131 D11 3.12653 -0.00003 -0.00054 0.00045 -0.00008 3.12645 D12 -0.00363 -0.00003 0.00044 -0.00065 -0.00021 -0.00384 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.026219 0.001800 NO RMS Displacement 0.009251 0.001200 NO Predicted change in Energy=-1.254926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189167 -0.341908 0.909416 2 1 0 0.875605 -0.276001 0.737005 3 6 0 -1.029179 0.667092 0.673571 4 6 0 -2.473848 0.568329 0.910583 5 1 0 -2.985724 1.515202 1.095445 6 6 0 -3.129408 -0.593372 0.899534 7 1 0 -2.660864 -1.548222 0.707274 8 1 0 -4.193121 -0.672215 1.073654 9 1 0 -0.679998 1.628314 0.291232 10 1 0 -0.495471 -1.302580 1.300066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080652 0.000000 3 C 1.333913 2.126417 0.000000 4 C 2.459328 3.458592 1.467309 0.000000 5 H 3.362171 4.271621 2.173784 1.092135 0.000000 6 C 2.950991 4.020854 2.459836 1.333953 2.122525 7 H 2.757778 3.758462 2.751572 2.134501 3.104960 8 H 4.020911 5.095321 3.458950 2.126368 2.498614 9 H 2.122461 2.499006 1.091814 2.173720 2.444571 10 H 1.081351 1.802984 2.134701 2.750631 3.766048 6 7 8 9 10 6 C 0.000000 7 H 1.080849 0.000000 8 H 1.080749 1.802619 0.000000 9 H 3.362370 3.766603 4.271610 0.000000 10 H 2.756995 2.258465 3.757823 3.105146 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 -1.473872 -0.510451 -0.066926 2 1 0 -2.546765 -0.517404 0.062151 3 6 0 -0.728485 0.584779 0.088614 4 6 0 0.728084 0.584637 -0.088596 5 1 0 1.169280 1.547382 -0.355481 6 6 0 1.474080 -0.510224 0.066969 7 1 0 1.076370 -1.476455 0.343486 8 1 0 2.547032 -0.516357 -0.062474 9 1 0 -1.169655 1.547207 0.355373 10 1 0 -1.075099 -1.476810 -0.343423 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2193680 6.0284428 4.7126501 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 70.9081388291 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000028 0.000028 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) = 0.470274055143E-01 A.U. after 11 cycles NFock= 10 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 0.005079540 0.000289005 0.000112934 2 1 0.000034517 -0.000050535 0.000004405 3 6 -0.000026927 -0.000104953 0.000038808 4 6 -0.000107240 0.000064281 -0.000010282 5 1 0.000033824 -0.000051182 0.000000332 6 6 -0.005123293 -0.000348047 -0.000025778 7 1 -0.000039519 -0.000013814 0.000011619 8 1 0.000004057 -0.000051438 -0.000003391 9 1 0.000021855 0.000068799 -0.000031152 10 1 0.000123186 0.000197884 -0.000097495 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123293 RMS 0.001321351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004587075 RMS 0.000841058 Search for a local minimum. Step number 18 out of a maximum of 44 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 2 4 3 6 5 8 7 10 9 11 12 13 14 15 16 17 18 DE= -1.76D-06 DEPred=-1.25D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 1.9247D-01 1.0360D-01 Trust test= 1.41D+00 RLast= 3.45D-02 DXMaxT set to 1.14D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00109 0.01890 0.02027 0.02163 0.02323 Eigenvalues --- 0.04204 0.04958 0.11398 0.11983 0.16002 Eigenvalues --- 0.16040 0.16296 0.16930 0.21959 0.32211 Eigenvalues --- 0.35005 0.37042 0.37245 0.37932 0.43716 Eigenvalues --- 0.50862 0.69068 0.791841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.14384918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53345 -1.11586 0.38395 0.40628 -0.20782 Iteration 1 RMS(Cart)= 0.00059122 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000573 Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04214 0.00003 0.00032 -0.00009 0.00023 2.04237 R2 2.52073 0.00039 0.00002 -0.00005 -0.00002 2.52071 R3 5.57656 0.00459 0.00000 0.00000 0.00000 5.57656 R4 2.04346 -0.00025 -0.00061 -0.00016 -0.00076 2.04270 R5 2.77281 0.00065 -0.00003 0.00011 0.00009 2.77291 R6 2.06323 0.00008 0.00019 0.00006 0.00025 2.06348 R7 2.06384 -0.00006 -0.00017 -0.00003 -0.00020 2.06363 R8 2.52081 0.00031 -0.00016 0.00008 -0.00007 2.52073 R9 2.04251 -0.00001 -0.00006 0.00004 -0.00002 2.04249 R10 2.04232 0.00000 0.00003 -0.00001 0.00002 2.04234 A1 2.14855 0.00003 0.00011 0.00003 0.00014 2.14868 A2 1.97242 -0.00008 -0.00046 -0.00017 -0.00062 1.97180 A3 2.16217 0.00004 0.00035 0.00014 0.00049 2.16265 A4 2.14188 0.00091 0.00017 0.00015 0.00033 2.14221 A5 2.12523 -0.00045 0.00019 -0.00024 -0.00006 2.12517 A6 2.01607 -0.00046 -0.00036 0.00009 -0.00028 2.01579 A7 2.01578 -0.00041 -0.00021 0.00017 -0.00006 2.01573 A8 2.14259 0.00082 -0.00013 -0.00006 -0.00017 2.14242 A9 2.12481 -0.00040 0.00034 -0.00010 0.00023 2.12504 A10 2.16251 0.00002 0.00012 0.00009 0.00022 2.16273 A11 2.14825 0.00004 0.00027 0.00009 0.00036 2.14861 A12 1.97238 -0.00006 -0.00039 -0.00019 -0.00057 1.97181 D1 3.14145 0.00002 -0.00028 0.00008 -0.00021 3.14125 D2 -0.00355 -0.00003 0.00010 -0.00015 -0.00005 -0.00360 D3 -0.01160 0.00003 -0.00014 0.00020 0.00007 -0.01154 D4 3.12659 -0.00002 0.00025 -0.00003 0.00022 3.12681 D5 2.70565 -0.00006 0.00032 0.00047 0.00079 2.70644 D6 -0.43930 -0.00010 0.00026 0.00084 0.00110 -0.43821 D7 -0.43274 -0.00001 -0.00005 0.00069 0.00064 -0.43210 D8 2.70550 -0.00005 -0.00010 0.00106 0.00095 2.70645 D9 -0.01158 0.00003 0.00027 -0.00036 -0.00009 -0.01167 D10 3.14131 0.00002 -0.00007 0.00000 -0.00006 3.14125 D11 3.12645 -0.00002 0.00021 0.00003 0.00024 3.12669 D12 -0.00384 -0.00002 -0.00013 0.00039 0.00026 -0.00358 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-1.186651D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3339 -DE/DX = 0.0004 ! ! R3 R(1,6) 2.951 -DE/DX = 0.0046 ! ! R4 R(1,10) 1.0814 -DE/DX = -0.0002 ! ! R5 R(3,4) 1.4673 -DE/DX = 0.0007 ! ! R6 R(3,9) 1.0918 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.0921 -DE/DX = -0.0001 ! ! R8 R(4,6) 1.334 -DE/DX = 0.0003 ! ! R9 R(6,7) 1.0808 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.1026 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.0115 -DE/DX = -0.0001 ! ! A3 A(3,1,10) 123.883 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.7207 -DE/DX = 0.0009 ! ! A5 A(1,3,9) 121.7666 -DE/DX = -0.0005 ! ! A6 A(4,3,9) 115.5124 -DE/DX = -0.0005 ! ! A7 A(3,4,5) 115.4959 -DE/DX = -0.0004 ! ! A8 A(3,4,6) 122.7612 -DE/DX = 0.0008 ! ! A9 A(5,4,6) 121.7427 -DE/DX = -0.0004 ! ! A10 A(4,6,7) 123.9027 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.0856 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.0089 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 179.9919 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -0.2032 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -0.6648 -DE/DX = 0.0 ! ! D4 D(10,1,3,9) 179.1402 -DE/DX = 0.0 ! ! D5 D(1,3,4,5) 155.0222 -DE/DX = -0.0001 ! ! D6 D(1,3,4,6) -25.1702 -DE/DX = -0.0001 ! ! D7 D(9,3,4,5) -24.794 -DE/DX = 0.0 ! ! D8 D(9,3,4,6) 155.0135 -DE/DX = -0.0001 ! ! D9 D(3,4,6,7) -0.6634 -DE/DX = 0.0 ! ! D10 D(3,4,6,8) 179.984 -DE/DX = 0.0 ! ! D11 D(5,4,6,7) 179.1323 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) -0.2203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189167 -0.341908 0.909416 2 1 0 0.875605 -0.276001 0.737005 3 6 0 -1.029179 0.667092 0.673571 4 6 0 -2.473848 0.568329 0.910583 5 1 0 -2.985724 1.515202 1.095445 6 6 0 -3.129408 -0.593372 0.899534 7 1 0 -2.660864 -1.548222 0.707274 8 1 0 -4.193121 -0.672215 1.073654 9 1 0 -0.679998 1.628314 0.291232 10 1 0 -0.495471 -1.302580 1.300066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080652 0.000000 3 C 1.333913 2.126417 0.000000 4 C 2.459328 3.458592 1.467309 0.000000 5 H 3.362171 4.271621 2.173784 1.092135 0.000000 6 C 2.950991 4.020854 2.459836 1.333953 2.122525 7 H 2.757778 3.758462 2.751572 2.134501 3.104960 8 H 4.020911 5.095321 3.458950 2.126368 2.498614 9 H 2.122461 2.499006 1.091814 2.173720 2.444571 10 H 1.081351 1.802984 2.134701 2.750631 3.766048 6 7 8 9 10 6 C 0.000000 7 H 1.080849 0.000000 8 H 1.080749 1.802619 0.000000 9 H 3.362370 3.766603 4.271610 0.000000 10 H 2.756995 2.258465 3.757823 3.105146 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 -1.473872 -0.510451 -0.066926 2 1 0 -2.546765 -0.517404 0.062151 3 6 0 -0.728485 0.584779 0.088614 4 6 0 0.728084 0.584637 -0.088596 5 1 0 1.169280 1.547382 -0.355481 6 6 0 1.474080 -0.510224 0.066969 7 1 0 1.076370 -1.476455 0.343486 8 1 0 2.547032 -0.516357 -0.062474 9 1 0 -1.169655 1.547207 0.355373 10 1 0 -1.075099 -1.476810 -0.343423 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2193680 6.0284428 4.7126501 ********************************************************************** 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 -- -1.03901 -0.93763 -0.80703 -0.67940 -0.61981 Alpha occ. eigenvalues -- -0.54947 -0.52429 -0.46383 -0.43806 -0.42772 Alpha occ. eigenvalues -- -0.35382 Alpha virt. eigenvalues -- 0.01437 0.07020 0.16113 0.19289 0.21268 Alpha virt. eigenvalues -- 0.21612 0.21632 0.23150 0.23286 0.23458 Alpha virt. eigenvalues -- 0.24454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.327454 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113279 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.327536 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.847095 0.000000 0.000000 0.000000 8 H 0.000000 0.852277 0.000000 0.000000 9 H 0.000000 0.000000 0.859844 0.000000 10 H 0.000000 0.000000 0.000000 0.847033 Mulliken charges: 1 1 C -0.327454 2 H 0.147707 3 C -0.113334 4 C -0.113279 5 H 0.140144 6 C -0.327536 7 H 0.152905 8 H 0.147723 9 H 0.140156 10 H 0.152967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026780 3 C 0.026822 4 C 0.026866 6 C -0.026908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0726 Z= -0.0004 Tot= 0.0726 N-N= 7.090813882908D+01 E-N=-1.149194249885D+02 KE=-1.312267405242D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C4H6|YTS15|14-Nov-2017|0| |# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.1891673765,-0.3419076665,0.9094159463| H,0.8756048963,-0.2760007598,0.7370049976|C,-1.0291790644,0.6670922394 ,0.6735711623|C,-2.4738478206,0.5683288346,0.9105827623|H,-2.985724112 9,1.5152018295,1.0954452112|C,-3.1294081578,-0.5933723389,0.8995340178 |H,-2.660863595,-1.5482218656,0.7072738309|H,-4.1931210429,-0.67221459 25,1.0736539734|H,-0.6799982481,1.6283138899,0.291231551|H,-0.49547139 82,-1.3025795202,1.3000658774||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0470274|RMSD=5.796e-009|RMSF=1.321e-003|Dipole=-0.0024737,0.0283238,- 0.002769|PG=C01 [X(C4H6)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:26:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1891673765,-0.3419076665,0.9094159463 H,0,0.8756048963,-0.2760007598,0.7370049976 C,0,-1.0291790644,0.6670922394,0.6735711623 C,0,-2.4738478206,0.5683288346,0.9105827623 H,0,-2.9857241129,1.5152018295,1.0954452112 C,0,-3.1294081578,-0.5933723389,0.8995340178 H,0,-2.660863595,-1.5482218656,0.7072738309 H,0,-4.1931210429,-0.6722145925,1.0736539734 H,0,-0.6799982481,1.6283138899,0.291231551 H,0,-0.4954713982,-1.3025795202,1.3000658774 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3339 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.951 frozen, calculate D2E/DX2 analyt! ! R4 R(1,10) 1.0814 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4673 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.0918 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0921 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.334 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0808 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.1026 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 113.0115 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 123.883 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.7207 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 121.7666 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 115.5124 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 115.4959 calculate D2E/DX2 analytically ! ! A8 A(3,4,6) 122.7612 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.7427 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.9027 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 123.0856 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 113.0089 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 179.9919 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -0.2032 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -0.6648 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,9) 179.1402 calculate D2E/DX2 analytically ! ! D5 D(1,3,4,5) 155.0222 calculate D2E/DX2 analytically ! ! D6 D(1,3,4,6) -25.1702 calculate D2E/DX2 analytically ! ! D7 D(9,3,4,5) -24.794 calculate D2E/DX2 analytically ! ! D8 D(9,3,4,6) 155.0135 calculate D2E/DX2 analytically ! ! D9 D(3,4,6,7) -0.6634 calculate D2E/DX2 analytically ! ! D10 D(3,4,6,8) 179.984 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,7) 179.1323 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,8) -0.2203 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189167 -0.341908 0.909416 2 1 0 0.875605 -0.276001 0.737005 3 6 0 -1.029179 0.667092 0.673571 4 6 0 -2.473848 0.568329 0.910583 5 1 0 -2.985724 1.515202 1.095445 6 6 0 -3.129408 -0.593372 0.899534 7 1 0 -2.660864 -1.548222 0.707274 8 1 0 -4.193121 -0.672215 1.073654 9 1 0 -0.679998 1.628314 0.291232 10 1 0 -0.495471 -1.302580 1.300066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080652 0.000000 3 C 1.333913 2.126417 0.000000 4 C 2.459328 3.458592 1.467309 0.000000 5 H 3.362171 4.271621 2.173784 1.092135 0.000000 6 C 2.950991 4.020854 2.459836 1.333953 2.122525 7 H 2.757778 3.758462 2.751572 2.134501 3.104960 8 H 4.020911 5.095321 3.458950 2.126368 2.498614 9 H 2.122461 2.499006 1.091814 2.173720 2.444571 10 H 1.081351 1.802984 2.134701 2.750631 3.766048 6 7 8 9 10 6 C 0.000000 7 H 1.080849 0.000000 8 H 1.080749 1.802619 0.000000 9 H 3.362370 3.766603 4.271610 0.000000 10 H 2.756995 2.258465 3.757823 3.105146 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 -1.473872 -0.510451 -0.066926 2 1 0 -2.546765 -0.517404 0.062151 3 6 0 -0.728485 0.584779 0.088614 4 6 0 0.728084 0.584637 -0.088596 5 1 0 1.169280 1.547382 -0.355481 6 6 0 1.474080 -0.510224 0.066969 7 1 0 1.076370 -1.476455 0.343486 8 1 0 2.547032 -0.516357 -0.062474 9 1 0 -1.169655 1.547207 0.355373 10 1 0 -1.075099 -1.476810 -0.343423 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2193680 6.0284428 4.7126501 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 70.9081388291 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\reactant1_optmin.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) = 0.470274055143E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.28D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.22D-02 Max=2.34D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.22D-03 Max=3.11D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.81D-04 Max=3.25D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.17D-05 Max=2.73D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.78D-06 Max=2.98D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=8.36D-07 Max=2.89D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 11 RMS=1.25D-07 Max=4.16D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-08 Max=4.96D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=6.74D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.27 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 -- -1.03901 -0.93763 -0.80703 -0.67940 -0.61981 Alpha occ. eigenvalues -- -0.54947 -0.52429 -0.46383 -0.43806 -0.42772 Alpha occ. eigenvalues -- -0.35382 Alpha virt. eigenvalues -- 0.01437 0.07020 0.16113 0.19289 0.21268 Alpha virt. eigenvalues -- 0.21612 0.21632 0.23150 0.23286 0.23458 Alpha virt. eigenvalues -- 0.24454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.327454 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113279 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.327536 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.847095 0.000000 0.000000 0.000000 8 H 0.000000 0.852277 0.000000 0.000000 9 H 0.000000 0.000000 0.859844 0.000000 10 H 0.000000 0.000000 0.000000 0.847033 Mulliken charges: 1 1 C -0.327454 2 H 0.147707 3 C -0.113334 4 C -0.113279 5 H 0.140144 6 C -0.327536 7 H 0.152905 8 H 0.147723 9 H 0.140156 10 H 0.152967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026780 3 C 0.026822 4 C 0.026866 6 C -0.026908 APT charges: 1 1 C -0.420204 2 H 0.195790 3 C -0.089053 4 C -0.088743 5 H 0.151671 6 C -0.420406 7 H 0.161698 8 H 0.195794 9 H 0.151752 10 H 0.161686 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062728 3 C 0.062699 4 C 0.062929 6 C -0.062914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0726 Z= -0.0004 Tot= 0.0726 N-N= 7.090813882908D+01 E-N=-1.149194249877D+02 KE=-1.312267405278D+01 Exact polarizability: 49.392 0.000 39.000 1.836 -0.001 8.407 Approx polarizability: 29.989 -0.004 31.731 0.791 -0.001 5.306 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 --- -52.0966 -44.7438 -0.1079 -0.0034 0.0074 10.8655 Low frequencies --- 77.1420 298.1087 461.2626 Diagonal vibrational polarizability: 1.7317316 2.2121854 5.8601856 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 -- 76.1639 298.1082 461.2617 Red. masses -- 1.5454 2.5176 1.2471 Frc consts -- 0.0053 0.1318 0.1563 IR Inten -- 0.1063 0.6020 7.5237 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.08 0.23 -0.07 0.00 -0.03 -0.02 0.03 2 1 0.00 0.00 -0.09 0.25 -0.35 0.05 0.02 0.00 0.51 3 6 -0.01 0.03 -0.12 0.00 0.09 0.04 0.04 -0.05 -0.07 4 6 0.01 0.03 0.12 0.00 0.09 -0.04 0.04 0.05 -0.07 5 1 0.09 0.10 0.48 0.09 0.01 -0.11 0.08 0.10 0.22 6 6 -0.02 -0.03 -0.08 -0.23 -0.07 0.00 -0.03 0.02 0.04 7 1 -0.08 -0.11 -0.45 -0.46 0.05 0.11 -0.19 -0.03 -0.35 8 1 0.00 0.00 0.09 -0.25 -0.35 -0.05 0.02 0.00 0.51 9 1 -0.09 0.10 -0.48 -0.09 0.01 0.11 0.08 -0.10 0.22 10 1 0.08 -0.11 0.45 0.46 0.05 -0.11 -0.19 0.03 -0.35 4 5 6 A A A Frequencies -- 582.3689 676.2181 917.4464 Red. masses -- 1.9736 1.3113 1.4732 Frc consts -- 0.3944 0.3533 0.7306 IR Inten -- 0.8700 0.2711 4.3549 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.01 -0.01 -0.01 0.01 0.12 -0.02 -0.02 2 1 0.11 -0.35 0.25 0.05 -0.09 0.55 0.09 0.54 0.08 3 6 -0.11 0.16 -0.02 -0.01 0.01 -0.11 0.08 -0.01 -0.01 4 6 -0.11 -0.16 -0.02 0.01 0.01 0.11 -0.08 -0.01 0.01 5 1 -0.01 -0.15 0.07 0.05 0.00 0.11 0.04 -0.06 -0.02 6 6 0.07 -0.05 0.01 0.01 -0.01 -0.01 -0.12 -0.02 0.02 7 1 0.35 -0.22 -0.23 0.10 0.07 0.39 0.36 -0.18 -0.01 8 1 0.11 0.35 0.25 -0.05 -0.09 -0.54 -0.09 0.54 -0.08 9 1 -0.01 0.15 0.08 -0.05 0.00 -0.11 -0.04 -0.06 0.02 10 1 0.35 0.22 -0.23 -0.10 0.07 -0.39 -0.36 -0.18 0.01 7 8 9 A A A Frequencies -- 936.9287 980.4920 1041.9964 Red. masses -- 1.1627 1.4218 1.5190 Frc consts -- 0.6013 0.8053 0.9717 IR Inten -- 36.0563 1.5453 41.3072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.01 0.01 -0.02 0.11 -0.03 -0.03 2 1 0.03 0.02 0.22 0.02 0.00 0.07 0.08 0.46 0.16 3 6 0.01 -0.01 0.08 0.03 -0.03 0.13 -0.07 0.07 0.00 4 6 0.01 0.01 0.08 -0.03 -0.03 -0.13 -0.07 -0.07 0.01 5 1 -0.12 -0.11 -0.59 0.04 0.15 0.64 -0.22 0.04 0.13 6 6 0.01 0.00 -0.03 -0.01 0.01 0.02 0.11 0.02 -0.05 7 1 -0.09 -0.03 -0.23 0.00 0.06 0.20 -0.32 0.21 0.16 8 1 0.03 -0.02 0.22 -0.02 0.00 -0.07 0.09 -0.44 0.22 9 1 -0.12 0.11 -0.60 -0.04 0.15 -0.64 -0.22 -0.04 0.12 10 1 -0.09 0.03 -0.24 0.00 0.06 -0.20 -0.33 -0.19 0.09 10 11 12 A A A Frequencies -- 1042.9385 1048.9510 1141.0022 Red. masses -- 1.3521 1.3438 1.5415 Frc consts -- 0.8665 0.8711 1.1824 IR Inten -- 5.9249 142.7563 0.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.11 0.03 -0.03 0.11 -0.02 -0.05 -0.01 2 1 0.06 -0.06 0.46 -0.04 0.19 -0.46 -0.04 0.01 -0.01 3 6 0.00 0.00 0.03 -0.02 0.02 -0.03 -0.12 0.07 0.05 4 6 -0.01 -0.01 -0.04 -0.02 -0.02 -0.03 0.12 0.07 -0.05 5 1 -0.03 0.00 -0.02 -0.04 -0.01 -0.03 0.61 -0.16 0.00 6 6 0.02 0.03 0.12 0.03 0.03 0.10 0.02 -0.05 0.01 7 1 -0.08 -0.11 -0.50 -0.12 -0.08 -0.46 0.24 -0.12 0.00 8 1 -0.06 -0.14 -0.47 -0.04 -0.18 -0.42 0.04 0.01 0.01 9 1 0.00 0.00 0.03 -0.04 0.01 -0.04 -0.61 -0.16 0.00 10 1 0.03 -0.13 0.47 -0.12 0.09 -0.50 -0.24 -0.12 0.00 13 14 15 A A A Frequencies -- 1258.5460 1294.7478 1332.0890 Red. masses -- 1.1435 1.4089 1.0882 Frc consts -- 1.0672 1.3915 1.1377 IR Inten -- 0.5566 0.0223 9.5737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.02 0.06 0.01 0.02 0.04 0.01 2 1 0.00 0.05 0.01 0.00 0.10 0.02 0.01 -0.48 -0.11 3 6 0.04 -0.01 -0.02 0.10 -0.06 -0.02 0.03 0.03 0.00 4 6 0.04 0.01 -0.02 -0.10 -0.06 0.02 0.03 -0.03 0.00 5 1 -0.59 0.30 0.02 0.47 -0.31 -0.01 -0.14 0.05 0.01 6 6 -0.01 -0.06 0.02 0.02 0.06 -0.01 0.02 -0.04 0.01 7 1 0.19 -0.13 0.01 -0.35 0.19 -0.01 -0.46 0.16 0.02 8 1 0.00 -0.05 0.01 0.00 0.11 -0.03 0.01 0.48 -0.11 9 1 -0.59 -0.30 0.02 -0.47 -0.30 0.01 -0.14 -0.05 0.01 10 1 0.19 0.13 0.01 0.34 0.19 0.01 -0.46 -0.16 0.02 16 17 18 A A A Frequencies -- 1354.8971 1776.0124 1780.6554 Red. masses -- 1.3003 8.9808 8.2296 Frc consts -- 1.4064 16.6900 15.3741 IR Inten -- 30.6450 0.5553 0.5728 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 0.22 0.31 0.05 0.22 0.32 0.04 2 1 0.02 -0.52 -0.12 0.19 0.01 -0.01 0.21 -0.04 -0.05 3 6 0.09 0.00 -0.01 -0.35 -0.30 -0.03 -0.25 -0.35 -0.04 4 6 -0.09 -0.01 0.01 0.35 -0.31 0.03 -0.24 0.35 -0.04 5 1 0.09 -0.07 0.00 0.01 -0.22 0.06 0.27 0.06 -0.06 6 6 -0.02 0.07 -0.01 -0.22 0.31 -0.05 0.21 -0.31 0.04 7 1 0.42 -0.13 -0.02 0.12 0.18 -0.04 -0.12 -0.17 0.06 8 1 -0.02 -0.51 0.12 -0.20 0.01 0.01 0.20 0.04 -0.05 9 1 -0.09 -0.07 0.00 -0.01 -0.21 -0.06 0.27 -0.06 -0.06 10 1 -0.42 -0.13 0.02 -0.12 0.18 0.04 -0.12 0.17 0.06 19 20 21 A A A Frequencies -- 2720.9148 2722.7117 2749.2350 Red. masses -- 1.0839 1.0863 1.0793 Frc consts -- 4.7278 4.7445 4.8064 IR Inten -- 41.3252 2.2933 50.8623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 -0.04 0.03 0.01 -0.02 0.01 0.01 2 1 0.46 0.03 -0.05 0.39 0.03 -0.04 0.23 0.01 -0.02 3 6 0.01 -0.02 -0.01 0.00 -0.02 0.00 -0.02 0.04 0.01 4 6 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.01 5 1 -0.12 -0.25 0.07 0.13 0.28 -0.08 0.26 0.58 -0.16 6 6 -0.04 -0.03 0.01 0.05 0.03 -0.01 -0.03 -0.02 0.01 7 1 0.13 0.38 -0.10 -0.16 -0.47 0.13 0.06 0.18 -0.05 8 1 0.37 -0.03 -0.04 -0.49 0.03 0.05 0.26 -0.02 -0.03 9 1 -0.14 0.30 0.08 -0.09 0.20 0.06 0.24 -0.54 -0.15 10 1 0.16 -0.48 -0.13 0.13 -0.39 -0.11 0.05 -0.16 -0.05 22 23 24 A A A Frequencies -- 2757.7667 2782.7167 2789.1000 Red. masses -- 1.0838 1.0555 1.0548 Frc consts -- 4.8563 4.8155 4.8345 IR Inten -- 132.1460 130.4428 77.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.03 -0.04 -0.01 -0.03 -0.03 0.00 2 1 -0.20 -0.01 0.02 0.53 0.00 -0.06 0.48 0.00 -0.06 3 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.25 0.55 -0.15 -0.02 -0.05 0.01 0.01 0.02 -0.01 6 6 -0.02 -0.01 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 7 1 0.05 0.16 -0.04 -0.17 -0.42 0.12 0.19 0.46 -0.13 8 1 0.19 -0.01 -0.02 0.47 0.00 -0.06 -0.53 0.00 0.06 9 1 -0.27 0.60 0.17 -0.02 0.04 0.01 0.00 0.01 0.00 10 1 -0.05 0.17 0.05 -0.19 0.45 0.13 -0.17 0.41 0.12 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 89.25804 299.37104 382.95676 X 0.99999 0.00001 -0.00494 Y -0.00001 1.00000 0.00000 Z 0.00494 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.97038 0.28932 0.22617 Rotational constants (GHZ): 20.21937 6.02844 4.71265 Zero-point vibrational energy 206495.0 (Joules/Mol) 49.35349 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.58 428.91 663.65 837.90 972.93 (Kelvin) 1320.00 1348.03 1410.71 1499.20 1500.55 1509.20 1641.65 1810.76 1862.85 1916.58 1949.39 2555.28 2561.96 3914.78 3917.37 3955.53 3967.81 4003.70 4012.89 Zero-point correction= 0.078650 (Hartree/Particle) Thermal correction to Energy= 0.083531 Thermal correction to Enthalpy= 0.084475 Thermal correction to Gibbs Free Energy= 0.051467 Sum of electronic and zero-point Energies= 0.125677 Sum of electronic and thermal Energies= 0.130558 Sum of electronic and thermal Enthalpies= 0.131503 Sum of electronic and thermal Free Energies= 0.098495 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.417 16.086 69.471 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.841 Vibrational 50.639 10.125 7.746 Vibration 1 0.599 1.965 3.987 Vibration 2 0.691 1.677 1.428 Vibration 3 0.819 1.336 0.762 Vibration 4 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.212194D-23 -23.673268 -54.509713 Total V=0 0.318455D+13 12.503049 28.789334 Vib (Bot) 0.375207D-35 -35.425730 -81.570757 Vib (Bot) 1 0.270552D+01 0.432251 0.995294 Vib (Bot) 2 0.638623D+00 -0.194755 -0.448441 Vib (Bot) 3 0.368360D+00 -0.433727 -0.998694 Vib (Bot) 4 0.261038D+00 -0.583296 -1.343089 Vib (V=0) 0.563102D+01 0.750587 1.728290 Vib (V=0) 1 0.325133D+01 0.512062 1.179065 Vib (V=0) 2 0.131107D+01 0.117627 0.270846 Vib (V=0) 3 0.112104D+01 0.049621 0.114256 Vib (V=0) 4 0.106404D+01 0.026958 0.062073 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.362118D+05 4.558850 10.497140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005079540 0.000289005 0.000112934 2 1 0.000034517 -0.000050535 0.000004405 3 6 -0.000026927 -0.000104953 0.000038809 4 6 -0.000107239 0.000064281 -0.000010282 5 1 0.000033824 -0.000051182 0.000000331 6 6 -0.005123293 -0.000348047 -0.000025778 7 1 -0.000039519 -0.000013814 0.000011619 8 1 0.000004057 -0.000051438 -0.000003391 9 1 0.000021855 0.000068799 -0.000031152 10 1 0.000123186 0.000197884 -0.000097495 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123293 RMS 0.001321351 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004587075 RMS 0.000841058 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 --- 0.00099 0.01887 0.02016 0.02568 0.02790 Eigenvalues --- 0.04664 0.04698 0.08597 0.08701 0.10524 Eigenvalues --- 0.10686 0.11044 0.11224 0.14049 0.25349 Eigenvalues --- 0.26862 0.26937 0.27755 0.28085 0.28124 Eigenvalues --- 0.37753 0.69107 0.778131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 35.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037653 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04214 0.00003 0.00000 0.00019 0.00019 2.04233 R2 2.52073 0.00039 0.00000 -0.00002 -0.00002 2.52071 R3 5.57656 0.00459 0.00000 0.00000 0.00000 5.57656 R4 2.04346 -0.00025 0.00000 -0.00094 -0.00094 2.04251 R5 2.77281 0.00065 0.00000 0.00009 0.00009 2.77290 R6 2.06323 0.00008 0.00000 0.00033 0.00033 2.06356 R7 2.06384 -0.00006 0.00000 -0.00028 -0.00028 2.06356 R8 2.52081 0.00031 0.00000 -0.00010 -0.00010 2.52071 R9 2.04251 -0.00001 0.00000 0.00001 0.00001 2.04251 R10 2.04232 0.00000 0.00000 0.00001 0.00001 2.04233 A1 2.14855 0.00003 0.00000 0.00018 0.00018 2.14873 A2 1.97242 -0.00008 0.00000 -0.00081 -0.00081 1.97161 A3 2.16217 0.00004 0.00000 0.00063 0.00063 2.16280 A4 2.14188 0.00091 0.00000 0.00034 0.00034 2.14222 A5 2.12523 -0.00045 0.00000 -0.00015 -0.00015 2.12508 A6 2.01607 -0.00046 0.00000 -0.00019 -0.00019 2.01589 A7 2.01578 -0.00041 0.00000 0.00010 0.00010 2.01588 A8 2.14259 0.00082 0.00000 -0.00037 -0.00037 2.14222 A9 2.12481 -0.00040 0.00000 0.00027 0.00027 2.12508 A10 2.16251 0.00002 0.00000 0.00029 0.00029 2.16280 A11 2.14825 0.00004 0.00000 0.00048 0.00048 2.14873 A12 1.97238 -0.00006 0.00000 -0.00076 -0.00076 1.97161 D1 3.14145 0.00002 0.00000 -0.00021 -0.00021 3.14124 D2 -0.00355 -0.00003 0.00000 -0.00010 -0.00010 -0.00365 D3 -0.01160 0.00003 0.00000 0.00007 0.00007 -0.01153 D4 3.12659 -0.00002 0.00000 0.00018 0.00018 3.12676 D5 2.70565 -0.00006 0.00000 -0.00036 -0.00036 2.70529 D6 -0.43930 -0.00010 0.00000 -0.00011 -0.00011 -0.43941 D7 -0.43274 -0.00001 0.00000 -0.00046 -0.00046 -0.43320 D8 2.70550 -0.00005 0.00000 -0.00021 -0.00021 2.70529 D9 -0.01158 0.00003 0.00000 0.00005 0.00005 -0.01153 D10 3.14131 0.00002 0.00000 -0.00007 -0.00007 3.14124 D11 3.12645 -0.00002 0.00000 0.00031 0.00031 3.12676 D12 -0.00384 -0.00002 0.00000 0.00019 0.00019 -0.00365 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001491 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-2.574106D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3339 -DE/DX = 0.0004 ! ! R3 R(1,6) 2.951 -DE/DX = 0.0046 ! ! R4 R(1,10) 1.0814 -DE/DX = -0.0002 ! ! R5 R(3,4) 1.4673 -DE/DX = 0.0007 ! ! R6 R(3,9) 1.0918 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.0921 -DE/DX = -0.0001 ! ! R8 R(4,6) 1.334 -DE/DX = 0.0003 ! ! R9 R(6,7) 1.0808 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.1026 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.0115 -DE/DX = -0.0001 ! ! A3 A(3,1,10) 123.883 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.7207 -DE/DX = 0.0009 ! ! A5 A(1,3,9) 121.7666 -DE/DX = -0.0005 ! ! A6 A(4,3,9) 115.5124 -DE/DX = -0.0005 ! ! A7 A(3,4,5) 115.4959 -DE/DX = -0.0004 ! ! A8 A(3,4,6) 122.7612 -DE/DX = 0.0008 ! ! A9 A(5,4,6) 121.7427 -DE/DX = -0.0004 ! ! A10 A(4,6,7) 123.9027 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.0856 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.0089 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 179.9919 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -0.2032 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -0.6648 -DE/DX = 0.0 ! ! D4 D(10,1,3,9) 179.1402 -DE/DX = 0.0 ! ! D5 D(1,3,4,5) 155.0222 -DE/DX = -0.0001 ! ! D6 D(1,3,4,6) -25.1702 -DE/DX = -0.0001 ! ! D7 D(9,3,4,5) -24.794 -DE/DX = 0.0 ! ! D8 D(9,3,4,6) 155.0135 -DE/DX = -0.0001 ! ! D9 D(3,4,6,7) -0.6634 -DE/DX = 0.0 ! ! D10 D(3,4,6,8) 179.984 -DE/DX = 0.0 ! ! D11 D(5,4,6,7) 179.1323 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) -0.2203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C4H6|YTS15|14-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.1891673765,-0.3419076665,0.9094159463|H,0.8756 048963,-0.2760007598,0.7370049976|C,-1.0291790644,0.6670922394,0.67357 11623|C,-2.4738478206,0.5683288346,0.9105827623|H,-2.9857241129,1.5152 018295,1.0954452112|C,-3.1294081578,-0.5933723389,0.8995340178|H,-2.66 0863595,-1.5482218656,0.7072738309|H,-4.1931210429,-0.6722145925,1.073 6539734|H,-0.6799982481,1.6283138899,0.291231551|H,-0.4954713982,-1.30 25795202,1.3000658774||Version=EM64W-G09RevD.01|State=1-A|HF=0.0470274 |RMSD=4.984e-010|RMSF=1.321e-003|ZeroPoint=0.0786498|Thermal=0.083531| Dipole=-0.0024737,0.0283237,-0.002769|DipoleDeriv=-0.502632,-0.0198663 ,0.0072939,0.0489837,-0.3519015,-0.0066023,-0.0134678,0.0029025,-0.406 0792,0.2978978,-0.0274461,0.0082768,0.0346755,0.1224102,0.0175022,-0.0 245761,0.0256985,0.1670612,0.0421384,0.0378761,-0.0136716,0.0641455,-0 .1869019,0.0179008,-0.0180545,-0.0179869,-0.1223956,0.0535214,0.000939 7,-0.0077881,-0.0261089,-0.1950946,-0.0052815,-0.0127658,0.0297743,-0. 1246552,0.0882698,-0.0847939,0.0103922,-0.0364095,0.2106333,0.0120482, 0.0051861,0.0351387,0.1561109,-0.4936646,-0.0031356,0.0053038,-0.07469 63,-0.3627512,-0.0026122,0.0009003,-0.0142324,-0.4048008,0.0718744,-0. 0520047,-0.0016621,0.0602898,0.2201581,0.0108823,0.0275711,0.0191271,0 .193061,0.294291,0.0585628,0.0013978,-0.0088582,0.1189801,-0.0059895,- 0.0163265,-0.0184805,0.1741104,0.0713916,0.0627215,-0.0020166,0.014752 7,0.2159029,-0.0222592,0.0066527,-0.045036,0.1679603,0.0768834,0.02714 58,-0.0075263,-0.0767746,0.2085465,-0.0155866,0.0448858,-0.0169027,0.1 996292|Polar=49.3943798,0.9247826,38.7566673,0.3742498,-3.1107865,8.64 84053|HyperPolar=0.5930168,-2.4348082,-0.8884369,9.767926,-0.0417804,1 .8451944,-0.7359513,-0.3623456,-0.1143676,0.0460319|PG=C01 [X(C4H6)]|N Imag=0||0.60065247,-0.22581759,0.63970547,0.01505229,-0.14982435,0.180 00625,-0.21924587,-0.01256214,0.02929057,0.26660755,-0.01557478,-0.036 68199,0.00022707,0.00501466,0.04296697,0.03029579,-0.00012562,-0.04603 577,-0.03607711,-0.00803158,0.03014612,-0.27530038,0.24849325,-0.05903 846,-0.03498401,0.02754297,-0.00392338,0.68805198,0.26105467,-0.383117 16,0.07834366,0.01201163,-0.00189486,0.00047458,-0.20273467,0.66945260 ,-0.06223132,0.07984221,-0.07631978,0.00132139,-0.00094004,0.00640854, -0.00443683,-0.14706405,0.18935141,-0.05174363,0.02659440,0.00042640,- 0.00112233,0.00155858,0.00078650,-0.25955938,-0.02548096,0.03746216,0. 62170584,0.02394148,0.00491902,-0.00143987,0.00191314,-0.00062341,0.00 359312,-0.00085949,-0.06271472,-0.00102209,0.18373865,0.77257713,-0.00 107950,-0.00234327,0.00675386,0.00090808,0.00335585,0.00801844,0.03441 332,0.00476148,-0.07335508,-0.06009630,0.02607362,0.15242837,-0.002573 17,-0.00065046,0.00055402,-0.00040392,0.00009901,-0.00068027,-0.029681 39,0.02325999,0.00870291,-0.07399450,0.07574615,0.01400398,0.09976611, -0.00081837,0.00015692,-0.00022535,0.00007804,0.00007107,-0.00004800,0 .01067136,-0.00140090,-0.00236189,0.07430476,-0.17133163,-0.02556419,- 0.08647396,0.21861711,0.00111950,-0.00025442,0.00035108,0.00006300,-0. 00018848,-0.00026872,0.00582395,-0.00460934,0.00592142,0.01452798,-0.0 2464253,-0.04860957,-0.02256022,0.03455457,0.03076593,-0.00485049,-0.0 0280747,-0.00023873,0.00057414,0.00007748,0.00078749,-0.04175169,-0.03 168002,0.00423488,-0.19274162,-0.23287528,-0.00267482,0.00747068,0.004 47984,0.00002126,0.52742506,0.00229195,-0.00245728,0.00021202,0.000314 00,0.00007841,-0.00019150,-0.03393381,-0.00402055,0.00376036,-0.219996 12,-0.48454563,-0.00830764,-0.01015272,-0.04415399,-0.00421271,0.19878 734,0.75232419,-0.00078146,0.00037472,0.00078618,-0.00008606,-0.000162 43,-0.00035588,0.00638267,0.00317386,0.00573158,-0.00240641,-0.0065221 4,-0.05733073,-0.00126688,-0.00600118,0.00594851,-0.04569698,0.0348915 6,0.14055005,-0.00137636,-0.00043270,0.00020992,0.00014162,0.00013043, -0.00005578,0.00002569,-0.00067597,-0.00084025,0.00869005,-0.01142974, -0.00158033,-0.00057581,-0.00130438,0.00151767,-0.07219986,0.07479091, 0.01419243,0.08167042,-0.00030420,-0.00061131,-0.00015100,-0.00026679, -0.00006828,0.00000353,-0.00083776,-0.00086196,0.00067330,0.00393069,- 0.04282820,-0.00623812,-0.00129311,-0.00226656,-0.00105590,0.07297547, -0.18167636,-0.02875529,-0.08028181,0.22882483,-0.00053260,-0.00036501 ,0.00000010,-0.00002425,0.00015135,0.00032827,-0.00133609,0.00082652,- 0.00428301,0.00106018,-0.00357229,0.00618293,0.00152056,-0.00089421,0. 00881307,0.01382641,-0.02982680,-0.04882047,-0.01959757,0.03792071,0.0 3017014,0.00061362,-0.00024108,-0.00004722,-0.00026745,-0.00011494,-0. 00004239,-0.00058037,-0.00153481,0.00165583,-0.02750260,-0.01588128,0. 00387950,0.00055839,-0.00061979,-0.00080315,-0.21968943,-0.01265032,0. 02915227,-0.01607637,0.00627296,0.00498447,0.26318043,0.00016699,0.000 10436,0.00005279,0.00005041,0.00005940,0.00011540,-0.00120800,-0.00214 564,-0.00106193,-0.03212272,-0.00883766,0.00376077,-0.00071765,-0.0003 0522,0.00049917,-0.00950687,-0.03562661,0.00243267,0.01913596,-0.00099 567,-0.00439472,0.02461938,0.04776385,0.00074228,0.00022305,-0.0004214 9,-0.00002874,-0.00024343,-0.00052058,0.00150580,-0.00132116,0.0089997 7,0.00221313,0.00175439,0.00585908,-0.00082737,0.00041351,-0.00335169, 0.02945188,0.00289779,-0.04661246,0.00638552,-0.00220523,0.00722958,-0 .03877565,-0.00145548,0.02876509,0.00514788,0.01759352,-0.00597133,0.0 0033818,0.00067539,-0.00083659,-0.05227813,-0.05289432,0.02066668,-0.0 2351118,-0.02495166,0.01302164,-0.00065903,-0.00037925,0.00035309,-0.0 0276495,0.00024165,0.00041490,0.00008974,0.00011547,0.00026228,-0.0003 5042,-0.00031050,-0.00062987,0.07508285,0.00355388,-0.03776582,0.01484 454,0.00058810,-0.00042544,-0.00114521,-0.05136240,-0.17705987,0.05341 043,-0.01324374,-0.00550743,0.00595565,0.00020870,0.00071029,-0.000159 53,0.00052055,0.00047680,0.00029968,-0.00004010,-0.00009439,0.00009340 ,-0.00014140,0.00004064,-0.00013558,0.05822440,0.22048148,-0.00144945, 0.01354894,0.00188653,-0.00077926,-0.00122307,-0.00300723,0.02103258,0 .05256792,-0.06468701,0.00730632,0.00746996,0.00385322,0.00026993,0.00 010563,0.00020335,0.00091961,0.00041997,0.00022386,-0.00004578,-0.0000 1010,0.00022698,0.00005911,0.00012650,-0.00029162,-0.02813282,-0.07634 304,0.05367226,-0.05132420,-0.05016990,0.01976267,-0.01163777,-0.01940 898,0.00974547,0.00605755,0.01867474,-0.00653538,-0.00022077,0.0006577 5,-0.00079536,0.00009278,0.00006196,-0.00006334,-0.00147200,0.00030742 ,0.00009567,-0.00038917,-0.00031100,-0.00016318,0.00011435,-0.00010688 ,-0.00003727,-0.00109479,0.00169177,0.00081957,0.05987397,-0.04849395, -0.18425287,0.05796093,-0.00714096,-0.00348167,0.00535532,0.00422836,- 0.03623684,0.01476401,0.00071666,-0.00110747,-0.00145453,-0.00002595,- 0.00009690,0.00006921,0.00002888,-0.00039966,0.00026825,0.00010745,0.0 0057818,0.00006122,0.00029123,-0.00005724,0.00007208,0.00168534,-0.000 85612,0.00333715,0.04860303,0.22591085,0.01886400,0.05892361,-0.067007 11,0.00541250,0.00705473,0.00528714,-0.00042339,0.01284646,0.00223182, -0.00127983,-0.00169216,-0.00380080,0.00028349,0.00002110,0.00022659,- 0.00063151,0.00035712,-0.00012075,-0.00018577,-0.00018205,0.00015253,- 0.00006264,-0.00007510,0.00034466,0.00085216,0.00317966,0.00791964,-0. 02282879,-0.08043352,0.05476641||-0.00507954,-0.00028900,-0.00011293,- 0.00003452,0.00005053,-0.00000441,0.00002693,0.00010495,-0.00003881,0. 00010724,-0.00006428,0.00001028,-0.00003382,0.00005118,-0.00000033,0.0 0512329,0.00034805,0.00002578,0.00003952,0.00001381,-0.00001162,-0.000 00406,0.00005144,0.00000339,-0.00002186,-0.00006880,0.00003115,-0.0001 2319,-0.00019788,0.00009750|||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:26:25 2017.