Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4304. 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. 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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 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\ex ercise1_reactants_min_opt_trial1_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- exercise1_reactants_min_opt_trial1_pm6 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.27245 1.71827 0. H -5.34245 1.71827 0. C -3.50509 0.38306 0. C -3.59717 2.89324 0. H -4.09813 3.80244 0.25944 H -2.55949 2.91182 -0.26033 C -1.96509 0.38306 0. H -1.43192 -0.54464 0. H -1.49106 1.19664 0. H -3.97427 -0.43332 0. 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(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(3,7) 1.54 estimate D2E/DX2 ! ! R5 R(3,10) 0.9416 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(4,6) 1.07 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,7) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,10) 120.2269 estimate D2E/DX2 ! ! A6 A(7,3,10) 119.8865 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A10 A(3,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(3,7,9) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,7) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,10) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,3,7) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,3,10) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,4,5) 16.297 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -163.703 estimate D2E/DX2 ! ! D7 D(3,1,4,5) -163.703 estimate D2E/DX2 ! ! D8 D(3,1,4,6) 16.297 estimate D2E/DX2 ! ! D9 D(1,3,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,3,7,9) 0.0 estimate D2E/DX2 ! ! D11 D(10,3,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(10,3,7,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.272446 1.718266 0.000000 2 1 0 -5.342446 1.718266 0.000000 3 6 0 -3.505089 0.383065 0.000000 4 6 0 -3.597171 2.893244 0.000000 5 1 0 -4.098128 3.802439 0.259436 6 1 0 -2.559490 2.911817 -0.260330 7 6 0 -1.965089 0.383065 0.000000 8 1 0 -1.431925 -0.544640 0.000000 9 1 0 -1.491062 1.196643 0.000000 10 1 0 -3.974273 -0.433316 0.000000 --------------------------------------------------------------------- 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 1.355200 2.103938 2.511867 0.000000 5 H 2.107479 2.441190 3.480103 1.070000 0.000000 6 H 2.103938 3.039273 2.712290 1.070000 1.852234 7 C 2.665832 3.631708 1.540000 2.994110 4.038475 8 H 3.631708 4.518066 2.271265 4.062922 5.106177 9 H 2.829874 3.886547 2.172144 2.704468 3.695168 10 H 2.172144 2.549745 0.941600 3.347865 4.245499 6 7 8 9 10 6 H 0.000000 7 C 2.610684 0.000000 8 H 3.645034 1.070000 0.000000 9 H 2.037432 0.941600 1.742287 0.000000 10 H 3.641332 2.168709 2.544784 2.970370 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844185 0.602125 0.013048 2 1 0 -1.450460 1.483675 0.027189 3 6 0 0.690743 0.726532 0.002162 4 6 0 -1.429684 -0.620041 0.004778 5 1 0 -2.464722 -0.719782 -0.247507 6 1 0 -0.854954 -1.488242 0.251381 7 6 0 1.563327 -0.542240 -0.018191 8 1 0 2.629803 -0.455801 -0.025755 9 1 0 1.161572 -1.393809 -0.024002 10 1 0 1.097551 1.575700 0.007908 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6810107 5.8229971 4.3904767 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 70.1200635802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111417347632 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0085 ********************************************************************** 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 -- -1.01475 -0.91974 -0.82139 -0.69892 -0.61811 Alpha occ. eigenvalues -- -0.54253 -0.51648 -0.47781 -0.45883 -0.41034 Alpha occ. eigenvalues -- -0.33271 Alpha virt. eigenvalues -- -0.00827 0.05376 0.14667 0.15759 0.20089 Alpha virt. eigenvalues -- 0.21513 0.22635 0.23217 0.23721 0.25327 Alpha virt. eigenvalues -- 0.27072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124291 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858803 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.087909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320057 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850203 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844017 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.304762 0.000000 0.000000 0.000000 8 H 0.000000 0.855701 0.000000 0.000000 9 H 0.000000 0.000000 0.871108 0.000000 10 H 0.000000 0.000000 0.000000 0.883150 Mulliken charges: 1 1 C -0.124291 2 H 0.141197 3 C -0.087909 4 C -0.320057 5 H 0.149797 6 H 0.155983 7 C -0.304762 8 H 0.144299 9 H 0.128892 10 H 0.116850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016906 3 C 0.028941 4 C -0.014277 7 C -0.031571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1185 Y= 0.1264 Z= 0.0280 Tot= 0.1755 N-N= 7.012006358018D+01 E-N=-1.133206088898D+02 KE=-1.307346077351D+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 0.050160926 -0.021517609 0.000204846 2 1 -0.006230004 -0.008811420 0.005803184 3 6 0.157253836 0.101476840 -0.006022510 4 6 -0.017764978 -0.027821750 -0.000737307 5 1 0.001823249 0.007606977 -0.005815270 6 1 0.006597969 0.007331046 0.005696577 7 6 -0.187549211 -0.054898767 0.000086188 8 1 -0.004102398 -0.001315948 0.000326889 9 1 0.036415497 0.059972758 0.000030610 10 1 -0.036604886 -0.062022127 0.000426793 ------------------------------------------------------------------- Cartesian Forces: Max 0.187549211 RMS 0.054105986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155236111 RMS 0.034029761 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01459 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.59627 0.59627 RFO step: Lambda=-9.05085147D-02 EMin= 2.36824041D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.06026409 RMS(Int)= 0.01097336 Iteration 2 RMS(Cart)= 0.01478299 RMS(Int)= 0.00002628 Iteration 3 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00623 0.00000 0.00856 0.00856 2.03057 R2 2.91018 -0.05470 0.00000 -0.09262 -0.09262 2.81756 R3 2.56096 -0.01583 0.00000 -0.01598 -0.01598 2.54497 R4 2.91018 -0.15524 0.00000 -0.26284 -0.26284 2.64734 R5 1.77937 0.07201 0.00000 0.06670 0.06670 1.84607 R6 2.02201 0.00420 0.00000 0.00577 0.00577 2.02778 R7 2.02201 0.00514 0.00000 0.00706 0.00706 2.02907 R8 2.02201 -0.00090 0.00000 -0.00124 -0.00124 2.02077 R9 1.77937 0.07015 0.00000 0.06498 0.06498 1.84434 A1 2.09241 -0.01458 0.00000 -0.03425 -0.03425 2.05817 A2 2.09241 0.00323 0.00000 0.01100 0.01099 2.10341 A3 2.09836 0.01135 0.00000 0.02325 0.02325 2.12161 A4 2.09241 0.00039 0.00000 0.00080 0.00080 2.09321 A5 2.09836 -0.00094 0.00000 -0.00228 -0.00228 2.09607 A6 2.09241 0.00055 0.00000 0.00148 0.00148 2.09389 A7 2.09836 0.00290 0.00000 0.00737 0.00737 2.10573 A8 2.09241 0.00681 0.00000 0.01729 0.01729 2.10970 A9 2.09241 -0.00971 0.00000 -0.02466 -0.02466 2.06776 A10 2.09241 -0.00643 0.00000 -0.01634 -0.01634 2.07608 A11 2.09836 0.00435 0.00000 0.01104 0.01104 2.10940 A12 2.09241 0.00208 0.00000 0.00529 0.00529 2.09771 D1 3.14159 0.00022 0.00000 0.00168 0.00169 -3.13990 D2 0.00000 -0.00037 0.00000 -0.00235 -0.00234 -0.00234 D3 0.00000 0.00062 0.00000 0.00410 0.00408 0.00408 D4 3.14159 0.00003 0.00000 0.00007 0.00006 -3.14154 D5 0.28444 -0.00522 0.00000 -0.02816 -0.02815 0.25629 D6 -2.85716 -0.00510 0.00000 -0.02753 -0.02752 -2.88467 D7 -2.85716 -0.00562 0.00000 -0.03058 -0.03060 -2.88776 D8 0.28444 -0.00550 0.00000 -0.02995 -0.02997 0.25447 D9 3.14159 -0.00058 0.00000 -0.00397 -0.00397 3.13762 D10 0.00000 -0.00027 0.00000 -0.00185 -0.00185 -0.00185 D11 0.00000 0.00001 0.00000 0.00005 0.00005 0.00005 D12 3.14159 0.00032 0.00000 0.00217 0.00217 -3.13942 Item Value Threshold Converged? Maximum Force 0.155236 0.000450 NO RMS Force 0.034030 0.000300 NO Maximum Displacement 0.200612 0.001800 NO RMS Displacement 0.073206 0.001200 NO Predicted change in Energy=-4.348857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.207612 1.692404 0.004079 2 1 0 -5.281350 1.651353 0.008314 3 6 0 -3.459567 0.402653 -0.000471 4 6 0 -3.568589 2.877878 0.000225 5 1 0 -4.094180 3.783396 0.235249 6 1 0 -2.523461 2.939733 -0.238095 7 6 0 -2.058666 0.407087 -0.004001 8 1 0 -1.538084 -0.526984 -0.003525 9 1 0 -1.560704 1.246478 -0.005078 10 1 0 -3.944903 -0.445149 0.002410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074531 0.000000 3 C 1.490990 2.208670 0.000000 4 C 1.346741 2.106651 2.477625 0.000000 5 H 2.106787 2.450812 3.447858 1.073055 0.000000 6 H 2.109701 3.053947 2.714689 1.073738 1.844717 7 C 2.504012 3.454569 1.400913 2.895633 3.949686 8 H 3.471617 4.330974 2.134556 3.964347 5.016973 9 H 2.684223 3.742634 2.077918 2.587102 3.593357 10 H 2.153637 2.486252 0.976897 3.344267 4.237581 6 7 8 9 10 6 H 0.000000 7 C 2.585562 0.000000 8 H 3.611664 1.069343 0.000000 9 H 1.961711 0.975984 1.773607 0.000000 10 H 3.679098 2.069840 2.408217 2.923365 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759928 0.609496 0.011789 2 1 0 -1.287314 1.545589 0.026307 3 6 0 0.730547 0.647842 0.003619 4 6 0 -1.435088 -0.555756 0.004180 5 1 0 -2.483808 -0.578861 -0.221871 6 1 0 -0.938320 -1.481890 0.224205 7 6 0 1.460454 -0.547714 -0.017305 8 1 0 2.528773 -0.501853 -0.026624 9 1 0 1.006207 -1.411509 -0.025140 10 1 0 1.198555 1.505316 0.009430 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1458691 6.2056341 4.6959191 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 71.1337681422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 -0.001479 -0.000278 0.023560 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.682944640685E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0052 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 0.020740919 -0.004633132 -0.000156593 2 1 -0.006778281 -0.004514316 0.005520262 3 6 0.081269435 0.061778815 -0.005703298 4 6 -0.012746942 -0.014229253 -0.000585750 5 1 0.001657878 0.006136163 -0.005480042 6 1 0.004583436 0.006317613 0.005375300 7 6 -0.095566598 -0.043134573 0.000559774 8 1 0.005821340 -0.002650206 0.000225687 9 1 0.035267520 0.043925026 -0.000145490 10 1 -0.034248706 -0.048996136 0.000390150 ------------------------------------------------------------------- Cartesian Forces: Max 0.095566598 RMS 0.031256842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059537785 RMS 0.018047761 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.31D-02 DEPred=-4.35D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1684D-01 Trust test= 9.92D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01490 Eigenvalues --- 0.02673 0.02681 0.15354 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.20807 0.22024 Eigenvalues --- 0.28309 0.35701 0.37211 0.37230 0.37230 Eigenvalues --- 0.40125 0.53216 0.57262 0.59672 RFO step: Lambda=-1.39907932D-02 EMin= 2.36819794D-03 Quartic linear search produced a step of 0.48569. Iteration 1 RMS(Cart)= 0.09927576 RMS(Int)= 0.00450223 Iteration 2 RMS(Cart)= 0.00487303 RMS(Int)= 0.00002554 Iteration 3 RMS(Cart)= 0.00002233 RMS(Int)= 0.00001656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 0.00697 0.00416 0.01914 0.02330 2.05387 R2 2.81756 -0.01318 -0.04498 0.02703 -0.01795 2.79961 R3 2.54497 -0.00465 -0.00776 -0.00040 -0.00816 2.53681 R4 2.64734 -0.05448 -0.12766 -0.00765 -0.13531 2.51203 R5 1.84607 0.05954 0.03240 0.09575 0.12814 1.97421 R6 2.02778 0.00317 0.00280 0.00705 0.00986 2.03764 R7 2.02907 0.00363 0.00343 0.00770 0.01114 2.04021 R8 2.02077 0.00515 -0.00060 0.02077 0.02017 2.04093 R9 1.84434 0.05577 0.03156 0.08789 0.11944 1.96379 A1 2.05817 -0.01088 -0.01663 -0.03373 -0.05036 2.00781 A2 2.10341 -0.00224 0.00534 -0.02255 -0.01721 2.08619 A3 2.12161 0.01312 0.01129 0.05629 0.06758 2.18918 A4 2.09321 0.01091 0.00039 0.06797 0.06835 2.16156 A5 2.09607 -0.01043 -0.00111 -0.07356 -0.07467 2.02141 A6 2.09389 -0.00049 0.00072 0.00559 0.00630 2.10019 A7 2.10573 0.00260 0.00358 0.01191 0.01549 2.12121 A8 2.10970 0.00562 0.00840 0.02397 0.03236 2.14206 A9 2.06776 -0.00822 -0.01198 -0.03588 -0.04786 2.01990 A10 2.07608 0.00024 -0.00793 0.02451 0.01657 2.09265 A11 2.10940 0.00718 0.00536 0.04579 0.05114 2.16054 A12 2.09771 -0.00743 0.00257 -0.07029 -0.06772 2.02998 D1 -3.13990 0.00030 0.00082 0.01000 0.01079 -3.12911 D2 -0.00234 -0.00015 -0.00113 0.00875 0.00765 0.00531 D3 0.00408 0.00052 0.00198 0.00721 0.00916 0.01324 D4 -3.14154 0.00007 0.00003 0.00595 0.00601 -3.13552 D5 0.25629 -0.00481 -0.01367 -0.05215 -0.06583 0.19046 D6 -2.88467 -0.00466 -0.01336 -0.04940 -0.06277 -2.94744 D7 -2.88776 -0.00504 -0.01486 -0.04930 -0.06416 -2.95192 D8 0.25447 -0.00489 -0.01456 -0.04655 -0.06110 0.19336 D9 3.13762 -0.00044 -0.00193 0.00103 -0.00094 3.13668 D10 -0.00185 -0.00030 -0.00090 -0.00768 -0.00862 -0.01047 D11 0.00005 0.00004 0.00002 0.00246 0.00252 0.00257 D12 -3.13942 0.00018 0.00106 -0.00625 -0.00516 3.13861 Item Value Threshold Converged? Maximum Force 0.059538 0.000450 NO RMS Force 0.018048 0.000300 NO Maximum Displacement 0.296800 0.001800 NO RMS Displacement 0.100075 0.001200 NO Predicted change in Energy=-1.767101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.152285 1.703522 0.011421 2 1 0 -5.234171 1.601251 0.029694 3 6 0 -3.401839 0.426216 -0.000143 4 6 0 -3.603584 2.928634 0.000357 5 1 0 -4.193584 3.812517 0.182891 6 1 0 -2.554751 3.096792 -0.192714 7 6 0 -2.074912 0.347108 -0.008604 8 1 0 -1.593223 -0.619532 -0.012237 9 1 0 -1.446636 1.174827 -0.016891 10 1 0 -3.982133 -0.442487 0.005333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086862 0.000000 3 C 1.481491 2.176933 0.000000 4 C 1.342422 2.102765 2.510538 0.000000 5 H 2.116357 2.448670 3.482441 1.078270 0.000000 6 H 2.129552 3.076589 2.808313 1.079631 1.827324 7 C 2.481077 3.399303 1.329311 3.000199 4.066263 8 H 3.456290 4.264990 2.089217 4.078136 5.142276 9 H 2.756966 3.811749 2.093686 2.780029 3.813534 10 H 2.152753 2.396886 1.044708 3.392312 4.263953 6 7 8 9 10 6 H 0.000000 7 C 2.797303 0.000000 8 H 3.842938 1.080014 0.000000 9 H 2.225485 1.039191 1.800343 0.000000 10 H 3.821405 2.064254 2.395525 3.007481 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729611 0.583785 0.007958 2 1 0 -1.187691 1.569375 0.014721 3 6 0 0.751876 0.580917 0.006291 4 6 0 -1.509966 -0.508513 0.002727 5 1 0 -2.572384 -0.441809 -0.168991 6 1 0 -1.123891 -1.502566 0.171269 7 6 0 1.490137 -0.524329 -0.015322 8 1 0 2.567716 -0.451979 -0.019731 9 1 0 1.092944 -1.484580 -0.023930 10 1 0 1.208694 1.520397 0.016738 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7935121 5.8815538 4.5900088 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 70.8858627802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.001974 0.000437 0.009983 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.511425188542E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007362291 0.001490723 -0.000153360 2 1 -0.003034842 -0.002230898 0.004305469 3 6 -0.003182912 0.029168921 -0.003813086 4 6 -0.003404307 -0.011452577 -0.000794885 5 1 0.001057587 0.002489243 -0.004365020 6 1 0.000519068 0.002169196 0.004577789 7 6 -0.003535055 -0.016777991 -0.000311488 8 1 0.005454469 -0.000281615 0.000321163 9 1 0.015765944 0.015147312 -0.000023257 10 1 -0.017002243 -0.019722315 0.000256676 ------------------------------------------------------------------- Cartesian Forces: Max 0.029168921 RMS 0.009381717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025845042 RMS 0.007249884 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.72D-02 DEPred=-1.77D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 8.4853D-01 9.2865D-01 Trust test= 9.71D-01 RLast= 3.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01509 Eigenvalues --- 0.02648 0.02682 0.14503 0.16000 0.16000 Eigenvalues --- 0.16000 0.16071 0.16112 0.21683 0.22092 Eigenvalues --- 0.29150 0.35180 0.37212 0.37230 0.37241 Eigenvalues --- 0.39719 0.54286 0.59547 0.71137 RFO step: Lambda=-5.47224511D-03 EMin= 2.36824064D-03 Quartic linear search produced a step of 0.25084. Iteration 1 RMS(Cart)= 0.05327451 RMS(Int)= 0.00218395 Iteration 2 RMS(Cart)= 0.00231533 RMS(Int)= 0.00022528 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00022524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05387 0.00330 0.00585 0.00831 0.01415 2.06803 R2 2.79961 -0.00773 -0.00450 -0.04337 -0.04787 2.75174 R3 2.53681 -0.00694 -0.00205 -0.01674 -0.01879 2.51802 R4 2.51203 0.01777 -0.03394 0.05012 0.01618 2.52822 R5 1.97421 0.02585 0.03214 0.04478 0.07693 2.05114 R6 2.03764 0.00072 0.00247 0.00179 0.00426 2.04190 R7 2.04021 0.00002 0.00279 -0.00035 0.00244 2.04265 R8 2.04093 0.00268 0.00506 0.00516 0.01022 2.05115 R9 1.96379 0.02160 0.02996 0.03740 0.06736 2.03115 A1 2.00781 -0.00153 -0.01263 -0.00804 -0.02067 1.98713 A2 2.08619 0.00245 -0.00432 0.02013 0.01581 2.10200 A3 2.18918 -0.00092 0.01695 -0.01209 0.00486 2.19405 A4 2.16156 0.00151 0.01715 -0.00289 0.01414 2.17571 A5 2.02141 -0.00390 -0.01873 -0.01436 -0.03320 1.98821 A6 2.10019 0.00239 0.00158 0.01707 0.01853 2.11872 A7 2.12121 0.00203 0.00389 0.01273 0.01661 2.13782 A8 2.14206 0.00158 0.00812 0.00789 0.01601 2.15807 A9 2.01990 -0.00361 -0.01200 -0.02060 -0.03261 1.98729 A10 2.09265 0.00424 0.00416 0.02542 0.02892 2.12157 A11 2.16054 0.00122 0.01283 0.00149 0.01366 2.17420 A12 2.02998 -0.00546 -0.01699 -0.02658 -0.04423 1.98575 D1 -3.12911 0.00019 0.00271 0.01628 0.01878 -3.11033 D2 0.00531 -0.00005 0.00192 -0.01151 -0.00939 -0.00408 D3 0.01324 0.00021 0.00230 0.01696 0.01905 0.03229 D4 -3.13552 -0.00003 0.00151 -0.01083 -0.00912 3.13855 D5 0.19046 -0.00368 -0.01651 -0.10596 -0.12247 0.06799 D6 -2.94744 -0.00378 -0.01574 -0.11052 -0.12627 -3.07371 D7 -2.95192 -0.00371 -0.01609 -0.10668 -0.12278 -3.07470 D8 0.19336 -0.00380 -0.01533 -0.11124 -0.12657 0.06679 D9 3.13668 -0.00046 -0.00023 -0.06101 -0.06142 3.07526 D10 -0.01047 0.00000 -0.00216 0.01250 0.01013 -0.00033 D11 0.00257 -0.00019 0.00063 -0.03189 -0.03105 -0.02848 D12 3.13861 0.00028 -0.00129 0.04162 0.04050 -3.10408 Item Value Threshold Converged? Maximum Force 0.025845 0.000450 NO RMS Force 0.007250 0.000300 NO Maximum Displacement 0.172034 0.001800 NO RMS Displacement 0.053510 0.001200 NO Predicted change in Energy=-3.844092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.145851 1.699901 0.021987 2 1 0 -5.232025 1.574633 0.068280 3 6 0 -3.409377 0.444316 -0.016812 4 6 0 -3.607058 2.918463 0.004299 5 1 0 -4.200453 3.816802 0.095979 6 1 0 -2.547338 3.103290 -0.101677 7 6 0 -2.075396 0.345139 -0.040637 8 1 0 -1.576743 -0.618406 -0.008003 9 1 0 -1.401341 1.182326 -0.034018 10 1 0 -4.041534 -0.437615 0.009709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094353 0.000000 3 C 1.456157 2.146370 0.000000 4 C 1.332481 2.109619 2.482122 0.000000 5 H 2.118898 2.468244 3.465860 1.080526 0.000000 6 H 2.130736 3.094062 2.796508 1.080925 1.811341 7 C 2.475093 3.389369 1.337874 2.994996 4.072711 8 H 3.460601 4.263370 2.118490 4.078207 5.154196 9 H 2.793450 3.852079 2.139431 2.807282 3.846088 10 H 2.140095 2.338769 1.085416 3.384089 4.258258 6 7 8 9 10 6 H 0.000000 7 C 2.798902 0.000000 8 H 3.847317 1.085421 0.000000 9 H 2.237854 1.074838 1.809441 0.000000 10 H 3.844871 2.116822 2.471476 3.097861 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726212 0.575431 -0.001489 2 1 0 -1.173141 1.574253 -0.016243 3 6 0 0.729848 0.581973 0.014025 4 6 0 -1.499169 -0.509939 0.002194 5 1 0 -2.575868 -0.455920 -0.070859 6 1 0 -1.115992 -1.517862 0.077463 7 6 0 1.495821 -0.514823 -0.001228 8 1 0 2.578282 -0.451092 -0.049763 9 1 0 1.119451 -1.521298 -0.026328 10 1 0 1.165534 1.576065 0.004715 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7002592 5.9304013 4.6111736 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 70.8319431349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000040 0.000029 -0.003112 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475540160100E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 -0.006947124 0.003418864 -0.001219155 2 1 -0.001233226 0.000891081 0.001601608 3 6 0.009134958 -0.001344157 0.000168215 4 6 0.001041839 0.003933336 -0.000152891 5 1 0.000698000 0.000828539 -0.001520754 6 1 -0.000069764 0.000697127 0.001487621 7 6 -0.003284162 -0.007312569 0.004391000 8 1 0.000638866 0.002227452 -0.002216299 9 1 0.001047927 0.001701118 -0.001562272 10 1 -0.001027314 -0.005040791 -0.000977073 ------------------------------------------------------------------- Cartesian Forces: Max 0.009134958 RMS 0.003173034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011721273 RMS 0.002754151 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.59D-03 DEPred=-3.84D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.4270D+00 9.0008D-01 Trust test= 9.34D-01 RLast= 3.00D-01 DXMaxT set to 9.00D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.00262 0.01531 Eigenvalues --- 0.02446 0.02682 0.13681 0.15999 0.16000 Eigenvalues --- 0.16051 0.16103 0.16619 0.21379 0.22228 Eigenvalues --- 0.31131 0.35345 0.37223 0.37231 0.37469 Eigenvalues --- 0.38803 0.55770 0.59635 0.70716 RFO step: Lambda=-3.50810588D-03 EMin= 2.36739528D-03 Quartic linear search produced a step of 0.02428. Iteration 1 RMS(Cart)= 0.08304347 RMS(Int)= 0.04161451 Iteration 2 RMS(Cart)= 0.03841528 RMS(Int)= 0.01146295 Iteration 3 RMS(Cart)= 0.00252781 RMS(Int)= 0.01118833 Iteration 4 RMS(Cart)= 0.00002249 RMS(Int)= 0.01118830 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.01118830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06803 0.00119 0.00034 0.01143 0.01177 2.07980 R2 2.75174 0.01172 -0.00116 0.01725 0.01609 2.76783 R3 2.51802 0.00567 -0.00046 0.00144 0.00098 2.51900 R4 2.52822 -0.00135 0.00039 -0.01388 -0.01349 2.51472 R5 2.05114 0.00467 0.00187 0.05331 0.05518 2.10632 R6 2.04190 0.00018 0.00010 0.00322 0.00332 2.04522 R7 2.04265 -0.00010 0.00006 0.00177 0.00183 2.04448 R8 2.05115 -0.00175 0.00025 0.00098 0.00123 2.05238 R9 2.03115 0.00197 0.00164 0.04368 0.04531 2.07646 A1 1.98713 0.00112 -0.00050 -0.00607 -0.00658 1.98055 A2 2.10200 -0.00103 0.00038 -0.00056 -0.00018 2.10182 A3 2.19405 -0.00009 0.00012 0.00664 0.00676 2.20081 A4 2.17571 0.00194 0.00034 0.02121 0.01622 2.19192 A5 1.98821 0.00123 -0.00081 -0.00763 -0.01382 1.97439 A6 2.11872 -0.00314 0.00045 -0.00758 -0.01249 2.10623 A7 2.13782 0.00103 0.00040 0.01509 0.01549 2.15332 A8 2.15807 0.00027 0.00039 0.01124 0.01163 2.16970 A9 1.98729 -0.00130 -0.00079 -0.02633 -0.02712 1.96017 A10 2.12157 0.00249 0.00070 0.03846 0.00427 2.12584 A11 2.17420 -0.00137 0.00033 0.00981 -0.02465 2.14955 A12 1.98575 -0.00095 -0.00107 -0.02060 -0.05974 1.92600 D1 -3.11033 -0.00043 0.00046 -0.08119 -0.08061 3.09224 D2 -0.00408 0.00064 -0.00023 0.11143 0.11108 0.10701 D3 0.03229 -0.00048 0.00046 -0.08440 -0.08381 -0.05152 D4 3.13855 0.00058 -0.00022 0.10822 0.10789 -3.03675 D5 0.06799 -0.00129 -0.00297 -0.09584 -0.09882 -0.03083 D6 -3.07371 -0.00126 -0.00307 -0.09622 -0.09929 3.11019 D7 -3.07470 -0.00123 -0.00298 -0.09244 -0.09542 3.11307 D8 0.06679 -0.00120 -0.00307 -0.09282 -0.09589 -0.02910 D9 3.07526 0.00248 -0.00149 0.42028 0.41208 -2.79584 D10 -0.00033 -0.00073 0.00025 -0.12508 -0.11860 -0.11893 D11 -0.02848 0.00124 -0.00075 0.21393 0.20694 0.17846 D12 -3.10408 -0.00196 0.00098 -0.33143 -0.32374 2.85537 Item Value Threshold Converged? Maximum Force 0.011721 0.000450 NO RMS Force 0.002754 0.000300 NO Maximum Displacement 0.335355 0.001800 NO RMS Displacement 0.112853 0.001200 NO Predicted change in Energy=-2.332335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.140282 1.703014 0.045453 2 1 0 -5.232387 1.567392 0.031516 3 6 0 -3.396520 0.442725 0.106697 4 6 0 -3.611426 2.926107 0.010255 5 1 0 -4.203803 3.829106 -0.060575 6 1 0 -2.550229 3.133081 0.049155 7 6 0 -2.071386 0.323499 0.081030 8 1 0 -1.585848 -0.610731 -0.185465 9 1 0 -1.395084 1.170609 -0.099019 10 1 0 -4.050152 -0.455955 0.020058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100582 0.000000 3 C 1.464671 2.154283 0.000000 4 C 1.332999 2.115201 2.494529 0.000000 5 H 2.129682 2.486326 3.485292 1.082282 0.000000 6 H 2.138545 3.105747 2.820910 1.081891 1.797442 7 C 2.486898 3.397301 1.330735 3.024947 4.105671 8 H 3.454255 4.253063 2.115103 4.080502 5.155719 9 H 2.800078 3.859970 2.139598 2.829467 3.867555 10 H 2.160999 2.343447 1.114615 3.410414 4.288573 6 7 8 9 10 6 H 0.000000 7 C 2.850273 0.000000 8 H 3.873139 1.086072 0.000000 9 H 2.282019 1.098816 1.793610 0.000000 10 H 3.889960 2.127624 2.477698 3.115971 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726329 0.573793 0.006591 2 1 0 -1.162132 1.583588 0.047475 3 6 0 0.737496 0.571588 -0.043115 4 6 0 -1.513858 -0.501694 0.003165 5 1 0 -2.593000 -0.449648 0.067020 6 1 0 -1.155037 -1.520165 -0.063567 7 6 0 1.510707 -0.511463 -0.043900 8 1 0 2.560039 -0.465749 0.232441 9 1 0 1.120915 -1.528331 0.102522 10 1 0 1.181119 1.586960 0.077664 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7891244 5.8338397 4.5653086 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 70.6435392987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000028 0.000076 0.002022 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.536935528063E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0041 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 -0.005603014 -0.000340762 0.006873517 2 1 0.002123399 0.001329145 -0.000856586 3 6 -0.009663644 -0.006543805 -0.007424027 4 6 0.001661181 0.003398198 -0.000070748 5 1 -0.000245888 -0.001104216 0.000284708 6 1 -0.000302661 -0.001121632 -0.000287167 7 6 0.008326498 0.004126122 -0.032764151 8 1 0.001229991 -0.001010330 0.013793450 9 1 -0.003782519 -0.004781233 0.013389907 10 1 0.006256658 0.006048513 0.007061096 ------------------------------------------------------------------- Cartesian Forces: Max 0.032764151 RMS 0.008142231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015104705 RMS 0.005036590 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 6.14D-03 DEPred=-2.33D-03 R=-2.63D+00 Trust test=-2.63D+00 RLast= 6.47D-01 DXMaxT set to 4.50D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82112. Iteration 1 RMS(Cart)= 0.07253973 RMS(Int)= 0.02453934 Iteration 2 RMS(Cart)= 0.02378173 RMS(Int)= 0.00183312 Iteration 3 RMS(Cart)= 0.00099567 RMS(Int)= 0.00159385 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00159385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07980 -0.00226 -0.00967 0.00000 -0.00967 2.07013 R2 2.76783 0.00281 -0.01321 0.00000 -0.01321 2.75462 R3 2.51900 0.00152 -0.00080 0.00000 -0.00080 2.51820 R4 2.51472 0.00601 0.01108 0.00000 0.01108 2.52580 R5 2.10632 -0.00909 -0.04531 0.00000 -0.04531 2.06101 R6 2.04522 -0.00081 -0.00273 0.00000 -0.00273 2.04249 R7 2.04448 -0.00052 -0.00150 0.00000 -0.00150 2.04298 R8 2.05238 -0.00197 -0.00101 0.00000 -0.00101 2.05137 R9 2.07646 -0.00821 -0.03721 0.00000 -0.03721 2.03925 A1 1.98055 0.00213 0.00540 0.00000 0.00540 1.98596 A2 2.10182 -0.00014 0.00015 0.00000 0.00015 2.10197 A3 2.20081 -0.00199 -0.00555 0.00000 -0.00555 2.19526 A4 2.19192 0.00067 -0.01331 0.00000 -0.01253 2.17939 A5 1.97439 0.00173 0.01135 0.00000 0.01213 1.98652 A6 2.10623 -0.00156 0.01026 0.00000 0.01104 2.11727 A7 2.15332 -0.00040 -0.01272 0.00000 -0.01272 2.14059 A8 2.16970 -0.00085 -0.00955 0.00000 -0.00955 2.16015 A9 1.96017 0.00125 0.02227 0.00000 0.02227 1.98244 A10 2.12584 0.00535 -0.00351 0.00000 0.00172 2.12756 A11 2.14955 0.00253 0.02024 0.00000 0.02547 2.17502 A12 1.92600 0.00035 0.04906 0.00000 0.05429 1.98029 D1 3.09224 0.00264 0.06619 0.00000 0.06620 -3.12474 D2 0.10701 -0.00338 -0.09121 0.00000 -0.09122 0.01579 D3 -0.05152 0.00295 0.06882 0.00000 0.06883 0.01731 D4 -3.03675 -0.00307 -0.08859 0.00000 -0.08859 -3.12535 D5 -0.03083 0.00037 0.08114 0.00000 0.08114 0.05031 D6 3.11019 0.00044 0.08153 0.00000 0.08153 -3.09147 D7 3.11307 0.00004 0.07835 0.00000 0.07835 -3.09176 D8 -0.02910 0.00011 0.07874 0.00000 0.07874 0.04964 D9 -2.79584 -0.01510 -0.33837 0.00000 -0.33830 -3.13414 D10 -0.11893 0.00714 0.09738 0.00000 0.09733 -0.02160 D11 0.17846 -0.00837 -0.16992 0.00000 -0.16987 0.00859 D12 2.85537 0.01388 0.26583 0.00000 0.26576 3.12113 Item Value Threshold Converged? Maximum Force 0.015105 0.000450 NO RMS Force 0.005037 0.000300 NO Maximum Displacement 0.273995 0.001800 NO RMS Displacement 0.092529 0.001200 NO Predicted change in Energy=-2.604375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.145864 1.701246 0.026055 2 1 0 -5.233366 1.574218 0.061427 3 6 0 -3.407508 0.444571 0.005334 4 6 0 -3.609030 2.920725 0.005259 5 1 0 -4.204057 3.820875 0.067612 6 1 0 -2.547381 3.108638 -0.074510 7 6 0 -2.075116 0.341434 -0.018885 8 1 0 -1.574602 -0.621588 -0.040473 9 1 0 -1.395713 1.179435 -0.044996 10 1 0 -4.044480 -0.440704 0.012284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095467 0.000000 3 C 1.457680 2.147791 0.000000 4 C 1.332573 2.110617 2.484341 0.000000 5 H 2.120834 2.471231 3.469553 1.080840 0.000000 6 H 2.132138 3.096359 2.800616 1.081098 1.808882 7 C 2.477722 3.391275 1.336597 3.001036 4.079998 8 H 3.465742 4.268313 2.120928 4.085213 5.163448 9 H 2.800119 3.859373 2.142400 2.816627 3.857030 10 H 2.144393 2.340037 1.090639 3.389524 4.264925 6 7 8 9 10 6 H 0.000000 7 C 2.807766 0.000000 8 H 3.855132 1.085537 0.000000 9 H 2.247006 1.079127 1.809891 0.000000 10 H 3.853138 2.119223 2.477054 3.105495 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727174 0.574859 0.000032 2 1 0 -1.172841 1.575562 -0.004677 3 6 0 0.730491 0.580444 0.003755 4 6 0 -1.502139 -0.509196 0.002401 5 1 0 -2.580543 -0.455117 -0.045917 6 1 0 -1.121502 -1.519851 0.052036 7 6 0 1.498874 -0.513138 -0.008851 8 1 0 2.582686 -0.452854 0.001528 9 1 0 1.124797 -1.525343 -0.004055 10 1 0 1.167091 1.579792 0.017066 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7294639 5.9089892 4.5987683 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 70.7879170034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000007 0.000027 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000011 -0.000091 -0.001994 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.472436312270E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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 -0.006543208 0.002657795 0.000225409 2 1 -0.000646719 0.000984603 0.001131967 3 6 0.006235705 -0.002384155 -0.000975102 4 6 0.001167778 0.003799623 -0.000145435 5 1 0.000574293 0.000454590 -0.001202606 6 1 -0.000173986 0.000390270 0.001161759 7 6 -0.000790806 -0.005605793 -0.002115489 8 1 0.000184205 0.002290230 0.000722367 9 1 -0.000451703 0.000282870 0.000912941 10 1 0.000444441 -0.002870035 0.000284190 ------------------------------------------------------------------- Cartesian Forces: Max 0.006543208 RMS 0.002376361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010008441 RMS 0.002213750 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01531 0.02074 Eigenvalues --- 0.02682 0.04355 0.13611 0.15778 0.16000 Eigenvalues --- 0.16042 0.16071 0.16120 0.21464 0.22027 Eigenvalues --- 0.28196 0.33957 0.37093 0.37224 0.37231 Eigenvalues --- 0.38672 0.53862 0.59540 0.67643 RFO step: Lambda=-1.22326493D-03 EMin= 2.35790392D-03 Quartic linear search produced a step of 0.00272. Iteration 1 RMS(Cart)= 0.04071431 RMS(Int)= 0.00122885 Iteration 2 RMS(Cart)= 0.00134711 RMS(Int)= 0.00032578 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00032578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07013 0.00056 0.00001 0.00532 0.00532 2.07545 R2 2.75462 0.01001 0.00001 0.04837 0.04837 2.80299 R3 2.51820 0.00488 0.00000 0.01179 0.01179 2.52999 R4 2.52580 -0.00081 -0.00001 -0.00828 -0.00829 2.51751 R5 2.06101 0.00207 0.00003 0.01927 0.01930 2.08030 R6 2.04249 -0.00001 0.00000 0.00087 0.00087 2.04336 R7 2.04298 -0.00019 0.00000 -0.00035 -0.00035 2.04263 R8 2.05137 -0.00196 0.00000 -0.00701 -0.00701 2.04436 R9 2.03925 -0.00009 0.00002 0.01160 0.01163 2.05088 A1 1.98596 0.00133 0.00000 0.00896 0.00896 1.99492 A2 2.10197 -0.00086 0.00000 -0.00600 -0.00600 2.09598 A3 2.19526 -0.00047 0.00000 -0.00297 -0.00296 2.19229 A4 2.17939 0.00144 0.00001 0.01082 0.01063 2.19002 A5 1.98652 0.00137 0.00000 0.01260 0.01239 1.99891 A6 2.11727 -0.00281 0.00000 -0.02338 -0.02357 2.09370 A7 2.14059 0.00078 0.00001 0.01093 0.01094 2.15153 A8 2.16015 0.00007 0.00001 0.00349 0.00349 2.16365 A9 1.98244 -0.00085 -0.00001 -0.01442 -0.01443 1.96801 A10 2.12756 0.00203 0.00002 0.02579 0.02479 2.15235 A11 2.17502 -0.00155 0.00000 -0.01276 -0.01378 2.16124 A12 1.98029 -0.00046 -0.00001 -0.01104 -0.01207 1.96822 D1 -3.12474 0.00012 -0.00004 -0.00738 -0.00761 -3.13235 D2 0.01579 -0.00009 0.00005 0.02923 0.02947 0.04526 D3 0.01731 0.00013 -0.00004 -0.00862 -0.00885 0.00846 D4 -3.12535 -0.00008 0.00005 0.02799 0.02823 -3.09712 D5 0.05031 -0.00099 -0.00005 -0.07311 -0.07316 -0.02285 D6 -3.09147 -0.00096 -0.00005 -0.07206 -0.07210 3.11962 D7 -3.09176 -0.00100 -0.00005 -0.07180 -0.07185 3.11957 D8 0.04964 -0.00097 -0.00005 -0.07074 -0.07079 -0.02115 D9 -3.13414 -0.00072 0.00020 0.01629 0.01634 -3.11781 D10 -0.02160 0.00066 -0.00006 0.10618 0.10592 0.08432 D11 0.00859 -0.00050 0.00010 -0.02293 -0.02263 -0.01404 D12 3.12113 0.00088 -0.00016 0.06696 0.06696 -3.09509 Item Value Threshold Converged? Maximum Force 0.010008 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.125612 0.001800 NO RMS Displacement 0.040794 0.001200 NO Predicted change in Energy=-6.462539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.155605 1.710807 0.039226 2 1 0 -5.245769 1.590200 0.095991 3 6 0 -3.400763 0.434220 0.013642 4 6 0 -3.616926 2.935847 0.000273 5 1 0 -4.205406 3.842984 0.001141 6 1 0 -2.553703 3.127190 -0.036053 7 6 0 -2.074561 0.321116 -0.042754 8 1 0 -1.560340 -0.629908 -0.081263 9 1 0 -1.393827 1.165302 -0.000549 10 1 0 -4.030217 -0.468908 0.009453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098283 0.000000 3 C 1.483279 2.178788 0.000000 4 C 1.338811 2.114961 2.510984 0.000000 5 H 2.133099 2.483222 3.502468 1.081300 0.000000 6 H 2.139602 3.102740 2.823485 1.080914 1.800519 7 C 2.503739 3.418536 1.332211 3.036044 4.116551 8 H 3.496980 4.306122 2.128035 4.117135 5.197108 9 H 2.815418 3.876509 2.135996 2.842006 3.882649 10 H 2.183522 2.392694 1.100850 3.429760 4.315458 6 7 8 9 10 6 H 0.000000 7 C 2.846695 0.000000 8 H 3.886463 1.081828 0.000000 9 H 2.279381 1.085279 1.804722 0.000000 10 H 3.887684 2.109848 2.476781 3.101822 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738711 0.579169 -0.007341 2 1 0 -1.188395 1.581033 -0.024036 3 6 0 0.744560 0.575853 -0.003609 4 6 0 -1.520707 -0.507430 0.006763 5 1 0 -2.600874 -0.460793 0.023299 6 1 0 -1.145942 -1.521292 0.003704 7 6 0 1.515334 -0.510709 0.005174 8 1 0 2.596218 -0.472395 0.029135 9 1 0 1.132392 -1.523732 -0.065326 10 1 0 1.203742 1.575886 0.027298 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7513752 5.7675375 4.5138541 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 70.5185263765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000033 -0.000002 0.001102 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.473608279462E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 0.004947390 -0.003671295 0.001385237 2 1 0.002606710 -0.000512182 -0.000664681 3 6 -0.009126325 0.006522191 -0.002976302 4 6 -0.001134404 -0.005575122 0.000132898 5 1 -0.000161980 -0.001007981 0.000433022 6 1 -0.000220852 -0.000654384 -0.000475910 7 6 0.004483035 0.001971485 0.004886229 8 1 -0.000670299 0.000545297 -0.000577191 9 1 -0.001516502 -0.001354671 -0.002264081 10 1 0.000793225 0.003736662 0.000120780 ------------------------------------------------------------------- Cartesian Forces: Max 0.009126325 RMS 0.003104764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012887664 RMS 0.002868923 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 7 6 DE= 1.17D-04 DEPred=-6.46D-04 R=-1.81D-01 Trust test=-1.81D-01 RLast= 2.11D-01 DXMaxT set to 2.25D-01 ITU= -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54666. Iteration 1 RMS(Cart)= 0.02234713 RMS(Int)= 0.00036219 Iteration 2 RMS(Cart)= 0.00040223 RMS(Int)= 0.00008003 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07545 -0.00257 -0.00291 0.00000 -0.00291 2.07255 R2 2.80299 -0.01289 -0.02644 0.00000 -0.02644 2.77655 R3 2.52999 -0.00724 -0.00644 0.00000 -0.00644 2.52354 R4 2.51751 0.00210 0.00453 0.00000 0.00453 2.52205 R5 2.08030 -0.00352 -0.01055 0.00000 -0.01055 2.06976 R6 2.04336 -0.00076 -0.00047 0.00000 -0.00047 2.04289 R7 2.04263 -0.00032 0.00019 0.00000 0.00019 2.04282 R8 2.04436 -0.00078 0.00383 0.00000 0.00383 2.04819 R9 2.05088 -0.00209 -0.00636 0.00000 -0.00636 2.04453 A1 1.99492 0.00012 -0.00490 0.00000 -0.00490 1.99002 A2 2.09598 0.00177 0.00328 0.00000 0.00328 2.09925 A3 2.19229 -0.00189 0.00162 0.00000 0.00162 2.19391 A4 2.19002 -0.00114 -0.00581 0.00000 -0.00576 2.18426 A5 1.99891 -0.00095 -0.00677 0.00000 -0.00672 1.99219 A6 2.09370 0.00212 0.01289 0.00000 0.01293 2.10663 A7 2.15153 -0.00054 -0.00598 0.00000 -0.00598 2.14555 A8 2.16365 -0.00034 -0.00191 0.00000 -0.00191 2.16173 A9 1.96801 0.00088 0.00789 0.00000 0.00789 1.97590 A10 2.15235 -0.00028 -0.01355 0.00000 -0.01330 2.13905 A11 2.16124 0.00003 0.00753 0.00000 0.00778 2.16902 A12 1.96822 0.00036 0.00660 0.00000 0.00685 1.97507 D1 -3.13235 0.00035 0.00416 0.00000 0.00420 -3.12815 D2 0.04526 -0.00042 -0.01611 0.00000 -0.01616 0.02910 D3 0.00846 0.00047 0.00484 0.00000 0.00489 0.01334 D4 -3.09712 -0.00030 -0.01543 0.00000 -0.01548 -3.11260 D5 -0.02285 0.00041 0.03999 0.00000 0.03999 0.01715 D6 3.11962 0.00048 0.03942 0.00000 0.03941 -3.12415 D7 3.11957 0.00029 0.03928 0.00000 0.03928 -3.12434 D8 -0.02115 0.00036 0.03870 0.00000 0.03870 0.01755 D9 -3.11781 0.00014 -0.00893 0.00000 -0.00889 -3.12670 D10 0.08432 -0.00224 -0.05790 0.00000 -0.05786 0.02647 D11 -0.01404 0.00089 0.01237 0.00000 0.01232 -0.00172 D12 -3.09509 -0.00150 -0.03660 0.00000 -0.03665 -3.13174 Item Value Threshold Converged? Maximum Force 0.012888 0.000450 NO RMS Force 0.002869 0.000300 NO Maximum Displacement 0.068660 0.001800 NO RMS Displacement 0.022327 0.001200 NO Predicted change in Energy=-2.682536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.150319 1.705551 0.032001 2 1 0 -5.239089 1.581465 0.077036 3 6 0 -3.404559 0.439803 0.009111 4 6 0 -3.612543 2.927538 0.003032 5 1 0 -4.204824 3.831243 0.037475 6 1 0 -2.549889 3.116635 -0.056984 7 6 0 -2.074873 0.332046 -0.029676 8 1 0 -1.567878 -0.625473 -0.058943 9 1 0 -1.394970 1.173624 -0.024996 10 1 0 -4.038174 -0.453584 0.011052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096744 0.000000 3 C 1.469285 2.161830 0.000000 4 C 1.335401 2.112592 2.496422 0.000000 5 H 2.126398 2.476443 3.484694 1.081048 0.000000 6 H 2.135521 3.099436 2.810740 1.081014 1.805103 7 C 2.489537 3.403630 1.334609 3.016965 4.097021 8 H 3.480078 4.285657 2.124345 4.099803 5.179295 9 H 2.806803 3.867040 2.139650 2.827478 3.868090 10 H 2.162147 2.363891 1.095268 3.407817 4.288148 6 7 8 9 10 6 H 0.000000 7 C 2.824946 0.000000 8 H 3.868814 1.083856 0.000000 9 H 2.260565 1.081916 1.807705 0.000000 10 H 3.868602 2.115047 2.477258 3.104131 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732405 0.576822 -0.003306 2 1 0 -1.179894 1.578070 -0.013442 3 6 0 0.736875 0.578414 0.000415 4 6 0 -1.510551 -0.508408 0.004358 5 1 0 -2.590238 -0.457538 -0.014497 6 1 0 -1.132118 -1.520692 0.030066 7 6 0 1.506404 -0.511998 -0.002502 8 1 0 2.588977 -0.461958 0.014066 9 1 0 1.127601 -1.525014 -0.031634 10 1 0 1.183736 1.578152 0.021648 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7405354 5.8442946 4.5597887 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 70.6650951197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000001 0.000507 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000003 -0.000594 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469676782782E-01 A.U. after 8 cycles NFock= 7 Conv=0.32D-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 -0.001163022 -0.000440833 0.000806391 2 1 0.000858115 0.000303272 0.000324399 3 6 -0.000835150 0.001883443 -0.001884031 4 6 0.000099344 -0.000531238 -0.000051365 5 1 0.000262932 -0.000229252 -0.000465454 6 1 -0.000217728 -0.000071434 0.000414428 7 6 0.001544466 -0.002066654 0.001015039 8 1 -0.000229164 0.001505398 0.000138874 9 1 -0.000957910 -0.000521112 -0.000488844 10 1 0.000638118 0.000168411 0.000190562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066654 RMS 0.000888956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001440871 RMS 0.000579488 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 7 6 8 ITU= 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00292 0.01527 0.02304 Eigenvalues --- 0.02682 0.04768 0.13822 0.15505 0.16002 Eigenvalues --- 0.16017 0.16117 0.16157 0.21533 0.21785 Eigenvalues --- 0.33927 0.36826 0.37223 0.37230 0.37728 Eigenvalues --- 0.40599 0.59452 0.60941 0.67707 RFO step: Lambda=-3.59607531D-04 EMin= 2.36068701D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.04248282 RMS(Int)= 0.00308213 Iteration 2 RMS(Cart)= 0.00308174 RMS(Int)= 0.00114922 Iteration 3 RMS(Cart)= 0.00001733 RMS(Int)= 0.00114908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07255 -0.00087 0.00000 -0.00109 -0.00109 2.07145 R2 2.77655 -0.00074 0.00000 0.01588 0.01588 2.79243 R3 2.52354 -0.00070 0.00000 0.00348 0.00348 2.52703 R4 2.52205 0.00042 0.00000 -0.00158 -0.00158 2.52046 R5 2.06976 -0.00051 0.00000 0.00263 0.00263 2.07239 R6 2.04289 -0.00035 0.00000 -0.00082 -0.00082 2.04206 R7 2.04282 -0.00025 0.00000 -0.00090 -0.00090 2.04192 R8 2.04819 -0.00144 0.00000 -0.00667 -0.00667 2.04152 R9 2.04453 -0.00101 0.00000 -0.00048 -0.00048 2.04405 A1 1.99002 0.00078 0.00000 0.00772 0.00771 1.99773 A2 2.09925 0.00035 0.00000 -0.00137 -0.00137 2.09788 A3 2.19391 -0.00113 0.00000 -0.00634 -0.00635 2.18757 A4 2.18426 0.00024 0.00000 0.00481 0.00123 2.18549 A5 1.99219 0.00032 0.00000 0.00852 0.00486 1.99704 A6 2.10663 -0.00055 0.00000 -0.01119 -0.01472 2.09192 A7 2.14555 0.00018 0.00000 0.00422 0.00422 2.14977 A8 2.16173 -0.00012 0.00000 -0.00011 -0.00011 2.16162 A9 1.97590 -0.00006 0.00000 -0.00411 -0.00411 1.97179 A10 2.13905 0.00096 0.00000 0.01369 0.01264 2.15169 A11 2.16902 -0.00088 0.00000 -0.01040 -0.01146 2.15756 A12 1.97507 -0.00007 0.00000 -0.00249 -0.00355 1.97152 D1 -3.12815 0.00022 0.00000 0.08764 0.08797 -3.04018 D2 0.02910 -0.00024 0.00000 -0.07002 -0.07035 -0.04125 D3 0.01334 0.00028 0.00000 0.09121 0.09154 0.10489 D4 -3.11260 -0.00018 0.00000 -0.06645 -0.06677 3.10382 D5 0.01715 -0.00035 0.00000 -0.03274 -0.03275 -0.01560 D6 -3.12415 -0.00031 0.00000 -0.03053 -0.03053 3.12850 D7 -3.12434 -0.00042 0.00000 -0.03652 -0.03652 3.12233 D8 0.01755 -0.00037 0.00000 -0.03430 -0.03430 -0.01675 D9 -3.12670 -0.00034 0.00000 -0.11976 -0.11927 3.03722 D10 0.02647 -0.00067 0.00000 -0.21136 -0.21080 -0.18434 D11 -0.00172 0.00015 0.00000 0.04773 0.04717 0.04546 D12 -3.13174 -0.00018 0.00000 -0.04387 -0.04436 3.10708 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.148758 0.001800 NO RMS Displacement 0.043473 0.001200 NO Predicted change in Energy=-1.949478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.156698 1.707567 0.023490 2 1 0 -5.244602 1.588211 0.085131 3 6 0 -3.404930 0.437468 -0.049037 4 6 0 -3.613495 2.929482 0.014636 5 1 0 -4.198848 3.837055 0.051996 6 1 0 -2.550068 3.115113 -0.032547 7 6 0 -2.076034 0.327434 -0.019465 8 1 0 -1.560419 -0.621105 0.019455 9 1 0 -1.403292 1.170237 -0.103715 10 1 0 -4.028732 -0.462614 0.009163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096166 0.000000 3 C 1.477689 2.174075 0.000000 4 C 1.337245 2.112933 2.501537 0.000000 5 H 2.130096 2.480322 3.492521 1.080612 0.000000 6 H 2.136723 3.099320 2.810844 1.080537 1.801894 7 C 2.497153 3.411791 1.333771 3.022516 4.102302 8 H 3.487606 4.296347 2.127790 4.101441 5.180498 9 H 2.808229 3.868595 2.132251 2.827357 3.866691 10 H 2.173997 2.385371 1.096660 3.417421 4.303246 6 7 8 9 10 6 H 0.000000 7 C 2.827726 0.000000 8 H 3.865416 1.080325 0.000000 9 H 2.258917 1.081663 1.802433 0.000000 10 H 3.871475 2.106662 2.473418 3.093845 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736861 0.579921 -0.007797 2 1 0 -1.187968 1.578177 -0.047380 3 6 0 0.740055 0.577323 0.039919 4 6 0 -1.512847 -0.509131 -0.001734 5 1 0 -2.592438 -0.466018 -0.020355 6 1 0 -1.131491 -1.519798 0.024378 7 6 0 1.509623 -0.510479 -0.018380 8 1 0 2.587770 -0.471614 -0.074842 9 1 0 1.127181 -1.519415 0.057655 10 1 0 1.197127 1.572866 -0.011506 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7141834 5.8160070 4.5438687 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 70.6129848004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000014 0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478713133048E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 0.003162707 -0.002299764 -0.005293532 2 1 0.001364740 -0.000550101 -0.000314575 3 6 -0.005096494 0.004264917 0.013238915 4 6 -0.000735502 -0.003170079 -0.000186341 5 1 -0.000104976 -0.000445757 0.000778035 6 1 0.000013836 -0.000230653 -0.000475556 7 6 0.002065236 0.001050831 -0.007954993 8 1 -0.000240136 -0.000134101 -0.000258960 9 1 0.000009573 0.000038394 0.003100931 10 1 -0.000438983 0.001476313 -0.002633923 ------------------------------------------------------------------- Cartesian Forces: Max 0.013238915 RMS 0.003485449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007907951 RMS 0.002000197 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 7 6 9 8 DE= 9.04D-04 DEPred=-1.95D-04 R=-4.64D+00 Trust test=-4.64D+00 RLast= 3.06D-01 DXMaxT set to 1.13D-01 ITU= -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85793. Iteration 1 RMS(Cart)= 0.03709297 RMS(Int)= 0.00167099 Iteration 2 RMS(Cart)= 0.00206441 RMS(Int)= 0.00013992 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00013984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 -0.00131 0.00094 0.00000 0.00094 2.07239 R2 2.79243 -0.00791 -0.01363 0.00000 -0.01363 2.77880 R3 2.52703 -0.00385 -0.00299 0.00000 -0.00299 2.52404 R4 2.52046 0.00164 0.00136 0.00000 0.00136 2.52182 R5 2.07239 -0.00110 -0.00226 0.00000 -0.00226 2.07013 R6 2.04206 -0.00029 0.00071 0.00000 0.00071 2.04277 R7 2.04192 -0.00001 0.00077 0.00000 0.00077 2.04269 R8 2.04152 -0.00001 0.00572 0.00000 0.00572 2.04724 R9 2.04405 -0.00021 0.00041 0.00000 0.00041 2.04446 A1 1.99773 -0.00037 -0.00662 0.00000 -0.00662 1.99111 A2 2.09788 0.00108 0.00118 0.00000 0.00118 2.09906 A3 2.18757 -0.00070 0.00544 0.00000 0.00544 2.19301 A4 2.18549 -0.00010 -0.00105 0.00000 -0.00062 2.18487 A5 1.99704 -0.00084 -0.00417 0.00000 -0.00373 1.99331 A6 2.09192 0.00138 0.01263 0.00000 0.01306 2.10498 A7 2.14977 -0.00032 -0.00362 0.00000 -0.00362 2.14615 A8 2.16162 -0.00009 0.00010 0.00000 0.00010 2.16172 A9 1.97179 0.00040 0.00352 0.00000 0.00352 1.97531 A10 2.15169 -0.00048 -0.01084 0.00000 -0.01071 2.14097 A11 2.15756 0.00055 0.00983 0.00000 0.00996 2.16752 A12 1.97152 0.00008 0.00304 0.00000 0.00317 1.97469 D1 -3.04018 -0.00168 -0.07547 0.00000 -0.07552 -3.11570 D2 -0.04125 0.00208 0.06036 0.00000 0.06041 0.01916 D3 0.10489 -0.00196 -0.07854 0.00000 -0.07859 0.02629 D4 3.10382 0.00181 0.05729 0.00000 0.05734 -3.12203 D5 -0.01560 0.00052 0.02810 0.00000 0.02810 0.01250 D6 3.12850 0.00026 0.02619 0.00000 0.02619 -3.12849 D7 3.12233 0.00081 0.03133 0.00000 0.03133 -3.12952 D8 -0.01675 0.00054 0.02943 0.00000 0.02943 0.01267 D9 3.03722 0.00211 0.10233 0.00000 0.10228 3.13949 D10 -0.18434 0.00451 0.18085 0.00000 0.18080 -0.00353 D11 0.04546 -0.00167 -0.04047 0.00000 -0.04042 0.00504 D12 3.10708 0.00073 0.03806 0.00000 0.03811 -3.13799 Item Value Threshold Converged? Maximum Force 0.007908 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.127585 0.001800 NO RMS Displacement 0.037278 0.001200 NO Predicted change in Energy=-2.456776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.151277 1.705896 0.030791 2 1 0 -5.239955 1.582609 0.078187 3 6 0 -3.404723 0.439377 0.000863 4 6 0 -3.612638 2.927855 0.004690 5 1 0 -4.203877 3.832152 0.039556 6 1 0 -2.549855 3.116400 -0.053506 7 6 0 -2.074949 0.331139 -0.028274 8 1 0 -1.566375 -0.625223 -0.047801 9 1 0 -1.396432 1.173763 -0.036200 10 1 0 -4.037037 -0.455121 0.010800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096662 0.000000 3 C 1.470479 2.163570 0.000000 4 C 1.335663 2.112640 2.497152 0.000000 5 H 2.126924 2.476972 3.485838 1.080986 0.000000 6 H 2.135692 3.099435 2.810731 1.080946 1.804647 7 C 2.490900 3.405110 1.334490 3.018031 4.098052 8 H 3.481667 4.287841 2.124915 4.100526 5.179984 9 H 2.806568 3.866899 2.138675 2.826673 3.867107 10 H 2.164127 2.367255 1.095466 3.409498 4.290614 6 7 8 9 10 6 H 0.000000 7 C 2.825571 0.000000 8 H 3.868722 1.083354 0.000000 9 H 2.259319 1.081880 1.807032 0.000000 10 H 3.869316 2.114123 2.477203 3.102945 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733128 0.577277 -0.003925 2 1 0 -1.181214 1.578118 -0.018232 3 6 0 0.737317 0.578274 0.006015 4 6 0 -1.510936 -0.508521 0.003480 5 1 0 -2.590613 -0.458786 -0.015355 6 1 0 -1.132055 -1.520564 0.029231 7 6 0 1.507083 -0.511776 -0.004734 8 1 0 2.589342 -0.463476 0.001364 9 1 0 1.126747 -1.524498 -0.018954 10 1 0 1.185780 1.577677 0.016935 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7389415 5.8396668 4.5568710 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 70.6568083620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 0.000007 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000013 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469421836934E-01 A.U. after 8 cycles NFock= 7 Conv=0.94D-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 -0.000519885 -0.000759547 -0.000053938 2 1 0.000933819 0.000179744 0.000236902 3 6 -0.001382613 0.002209503 0.000236695 4 6 -0.000023100 -0.000916852 -0.000064711 5 1 0.000212568 -0.000258662 -0.000287860 6 1 -0.000184900 -0.000095581 0.000288141 7 6 0.001518775 -0.001548058 -0.000241522 8 1 -0.000245077 0.001285481 0.000070534 9 1 -0.000821800 -0.000494368 0.000021866 10 1 0.000512212 0.000398339 -0.000206105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209503 RMS 0.000767886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001804232 RMS 0.000599664 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 7 6 9 8 10 ITU= 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00238 0.01513 0.02173 0.02540 Eigenvalues --- 0.02724 0.04778 0.13914 0.14851 0.16002 Eigenvalues --- 0.16021 0.16113 0.16183 0.21340 0.21590 Eigenvalues --- 0.33052 0.36736 0.37224 0.37230 0.37902 Eigenvalues --- 0.41366 0.59316 0.62184 0.67946 RFO step: Lambda=-6.29498439D-05 EMin= 2.33105738D-03 Quartic linear search produced a step of -0.00080. Iteration 1 RMS(Cart)= 0.01132909 RMS(Int)= 0.00008975 Iteration 2 RMS(Cart)= 0.00010105 RMS(Int)= 0.00002260 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07239 -0.00094 0.00000 -0.00289 -0.00289 2.06950 R2 2.77880 -0.00180 0.00000 -0.00306 -0.00306 2.77574 R3 2.52404 -0.00116 0.00000 -0.00133 -0.00133 2.52271 R4 2.52182 0.00051 0.00000 0.00125 0.00125 2.52307 R5 2.07013 -0.00062 0.00000 -0.00152 -0.00152 2.06861 R6 2.04277 -0.00034 0.00000 -0.00112 -0.00112 2.04165 R7 2.04269 -0.00021 0.00000 -0.00075 -0.00075 2.04194 R8 2.04724 -0.00125 0.00000 -0.00462 -0.00462 2.04263 R9 2.04446 -0.00090 0.00000 -0.00240 -0.00240 2.04206 A1 1.99111 0.00061 0.00000 0.00437 0.00437 1.99548 A2 2.09906 0.00046 0.00000 0.00150 0.00150 2.10056 A3 2.19301 -0.00107 0.00000 -0.00587 -0.00587 2.18714 A4 2.18487 0.00010 0.00000 0.00106 0.00099 2.18586 A5 1.99331 0.00015 0.00000 0.00267 0.00260 1.99592 A6 2.10498 -0.00025 0.00000 -0.00361 -0.00367 2.10131 A7 2.14615 0.00011 0.00000 0.00119 0.00119 2.14735 A8 2.16172 -0.00011 0.00000 -0.00084 -0.00084 2.16088 A9 1.97531 0.00001 0.00000 -0.00036 -0.00036 1.97496 A10 2.14097 0.00075 0.00000 0.00659 0.00658 2.14755 A11 2.16752 -0.00071 0.00000 -0.00637 -0.00638 2.16114 A12 1.97469 -0.00004 0.00000 -0.00021 -0.00022 1.97447 D1 -3.11570 -0.00004 -0.00001 0.00131 0.00128 -3.11442 D2 0.01916 0.00008 0.00001 0.02294 0.02296 0.04212 D3 0.02629 -0.00003 -0.00001 0.00297 0.00294 0.02924 D4 -3.12203 0.00010 0.00001 0.02460 0.02463 -3.09740 D5 0.01250 -0.00023 0.00000 -0.01278 -0.01278 -0.00028 D6 -3.12849 -0.00023 0.00000 -0.01225 -0.01225 -3.14074 D7 -3.12952 -0.00024 0.00000 -0.01454 -0.01453 3.13913 D8 0.01267 -0.00024 0.00000 -0.01401 -0.01400 -0.00133 D9 3.13949 0.00002 0.00001 -0.01622 -0.01622 3.12327 D10 -0.00353 0.00008 0.00002 -0.00685 -0.00684 -0.01038 D11 0.00504 -0.00012 -0.00001 -0.03916 -0.03915 -0.03411 D12 -3.13799 -0.00006 0.00001 -0.02979 -0.02977 3.11542 Item Value Threshold Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.031568 0.001800 NO RMS Displacement 0.011358 0.001200 NO Predicted change in Energy=-3.165490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.154345 1.704614 0.036593 2 1 0 -5.241638 1.584718 0.088855 3 6 0 -3.406943 0.440544 0.003920 4 6 0 -3.610794 2.923505 0.005411 5 1 0 -4.197149 3.830634 0.029102 6 1 0 -2.547105 3.106337 -0.046772 7 6 0 -2.076573 0.332808 -0.029754 8 1 0 -1.562183 -0.617838 -0.036558 9 1 0 -1.404768 1.179059 -0.045786 10 1 0 -4.035620 -0.455533 -0.005905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095131 0.000000 3 C 1.468861 2.163898 0.000000 4 C 1.334959 2.111626 2.491316 0.000000 5 H 2.126464 2.477633 3.481059 1.080396 0.000000 6 H 2.134244 3.097455 2.801489 1.080549 1.803610 7 C 2.490662 3.405728 1.335150 3.011111 4.090855 8 H 3.481155 4.290148 2.127193 4.091415 5.170711 9 H 2.800566 3.860604 2.134614 2.812875 3.851474 10 H 2.163825 2.371936 1.094663 3.405658 4.289353 6 7 8 9 10 6 H 0.000000 7 C 2.813211 0.000000 8 H 3.852227 1.080912 0.000000 9 H 2.240387 1.080611 1.803802 0.000000 10 H 3.860604 2.111852 2.478946 3.097558 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734235 0.578961 -0.006999 2 1 0 -1.185667 1.576567 -0.024402 3 6 0 0.734578 0.579443 0.004864 4 6 0 -1.505674 -0.510476 0.004042 5 1 0 -2.585204 -0.467818 -0.003126 6 1 0 -1.120417 -1.519853 0.021970 7 6 0 1.505427 -0.510670 -0.003503 8 1 0 2.585502 -0.468785 -0.010824 9 1 0 1.119731 -1.520078 -0.010807 10 1 0 1.185480 1.576417 0.036759 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7056860 5.8639957 4.5701195 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 70.6998490411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000011 -0.000568 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469410170661E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 -0.000354553 -0.000686358 -0.000188420 2 1 0.000266190 -0.000059103 0.000050069 3 6 -0.000322388 0.000345187 -0.001318943 4 6 0.000105632 0.000291777 -0.000024114 5 1 0.000026051 0.000016248 0.000060329 6 1 0.000099184 0.000053855 -0.000017944 7 6 0.000276489 -0.000308162 0.000710536 8 1 -0.000153215 0.000226308 -0.000634930 9 1 0.000047195 0.000039094 0.000415703 10 1 0.000009416 0.000081156 0.000947712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318943 RMS 0.000409140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763662 RMS 0.000233579 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 7 6 9 8 10 11 DE= -1.17D-06 DEPred=-3.17D-05 R= 3.69D-02 Trust test= 3.69D-02 RLast= 6.93D-02 DXMaxT set to 5.63D-02 ITU= -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00213 0.00594 0.01516 0.02279 0.02509 Eigenvalues --- 0.02718 0.04769 0.12649 0.14227 0.16002 Eigenvalues --- 0.16019 0.16125 0.16178 0.20662 0.21510 Eigenvalues --- 0.32089 0.36190 0.37230 0.37258 0.37864 Eigenvalues --- 0.40273 0.59234 0.61451 0.67838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.35841989D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50903 0.49097 Iteration 1 RMS(Cart)= 0.03316344 RMS(Int)= 0.00095626 Iteration 2 RMS(Cart)= 0.00101127 RMS(Int)= 0.00005988 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00005987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06950 -0.00026 0.00142 -0.00621 -0.00479 2.06471 R2 2.77574 -0.00041 0.00150 -0.00728 -0.00578 2.76997 R3 2.52271 0.00042 0.00065 -0.00283 -0.00217 2.52053 R4 2.52307 0.00016 -0.00061 0.00345 0.00284 2.52591 R5 2.06861 -0.00008 0.00075 0.00043 0.00118 2.06979 R6 2.04165 0.00000 0.00055 -0.00236 -0.00181 2.03984 R7 2.04194 0.00011 0.00037 -0.00150 -0.00113 2.04081 R8 2.04263 -0.00027 0.00227 -0.01095 -0.00869 2.03394 R9 2.04206 0.00005 0.00118 -0.00224 -0.00106 2.04100 A1 1.99548 -0.00007 -0.00214 0.00944 0.00729 2.00277 A2 2.10056 0.00011 -0.00074 0.00412 0.00339 2.10395 A3 2.18714 -0.00003 0.00288 -0.01356 -0.01068 2.17646 A4 2.18586 0.00011 -0.00049 0.00406 0.00342 2.18928 A5 1.99592 -0.00012 -0.00128 0.00500 0.00357 1.99948 A6 2.10131 0.00002 0.00180 -0.00873 -0.00709 2.09422 A7 2.14735 0.00001 -0.00059 0.00399 0.00341 2.15075 A8 2.16088 0.00003 0.00041 -0.00102 -0.00061 2.16027 A9 1.97496 -0.00004 0.00018 -0.00297 -0.00279 1.97216 A10 2.14755 -0.00002 -0.00323 0.01766 0.01437 2.16192 A11 2.16114 0.00001 0.00313 -0.01466 -0.01159 2.14955 A12 1.97447 0.00000 0.00011 -0.00289 -0.00284 1.97163 D1 -3.11442 0.00026 -0.00063 0.04785 0.04729 -3.06713 D2 0.04212 -0.00015 -0.01127 0.02199 0.01065 0.05278 D3 0.02924 0.00019 -0.00144 0.04923 0.04784 0.07708 D4 -3.09740 -0.00022 -0.01209 0.02336 0.01121 -3.08620 D5 -0.00028 0.00002 0.00627 -0.03800 -0.03173 -0.03201 D6 -3.14074 -0.00002 0.00601 -0.03772 -0.03171 3.11074 D7 3.13913 0.00009 0.00714 -0.03945 -0.03231 3.10682 D8 -0.00133 0.00005 0.00687 -0.03917 -0.03229 -0.03362 D9 3.12327 0.00033 0.00796 0.04467 0.05269 -3.10722 D10 -0.01038 0.00014 0.00336 0.02661 0.03003 0.01965 D11 -0.03411 0.00076 0.01922 0.07210 0.09126 0.05714 D12 3.11542 0.00057 0.01462 0.05404 0.06859 -3.09917 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.123260 0.001800 NO RMS Displacement 0.033226 0.001200 NO Predicted change in Energy=-7.422373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.159887 1.702751 0.042835 2 1 0 -5.243514 1.587802 0.122262 3 6 0 -3.411117 0.443563 -0.005845 4 6 0 -3.608671 2.916357 -0.005802 5 1 0 -4.185511 3.828715 0.000565 6 1 0 -2.544083 3.090626 -0.056502 7 6 0 -2.079041 0.334105 -0.021090 8 1 0 -1.554971 -0.603635 -0.087781 9 1 0 -1.415812 1.185569 0.019440 10 1 0 -4.034511 -0.457004 -0.008975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092597 0.000000 3 C 1.465804 2.164110 0.000000 4 C 1.333809 2.110491 2.480673 0.000000 5 H 2.126539 2.481103 3.472605 1.079436 0.000000 6 H 2.132344 3.094732 2.785904 1.079948 1.800644 7 C 2.491425 3.406786 1.336652 3.001338 4.080439 8 H 3.481675 4.295563 2.132748 4.076119 5.154927 9 H 2.792485 3.850151 2.128956 2.793724 3.828551 10 H 2.164011 2.379106 1.095286 3.400135 4.288389 6 7 8 9 10 6 H 0.000000 7 C 2.795698 0.000000 8 H 3.824511 1.076314 0.000000 9 H 2.215402 1.080050 1.797808 0.000000 10 H 3.848288 2.109470 2.485121 3.091349 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736543 0.581535 -0.015451 2 1 0 -1.192705 1.573303 -0.061051 3 6 0 0.728948 0.580899 0.014819 4 6 0 -1.497090 -0.513855 0.011697 5 1 0 -2.576103 -0.484744 0.019713 6 1 0 -1.101999 -1.518790 0.028952 7 6 0 1.504159 -0.507698 -0.010550 8 1 0 2.578767 -0.480215 0.043449 9 1 0 1.110967 -1.511591 -0.074633 10 1 0 1.184231 1.576746 0.040476 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6481508 5.8998652 4.5905987 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 70.7605307949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000051 -0.000026 -0.001139 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470740284505E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 0.000046765 -0.000404116 0.000417142 2 1 -0.000870499 -0.000378533 -0.000659821 3 6 0.001825669 -0.004114814 0.002386992 4 6 0.000365903 0.002480120 -0.000036820 5 1 -0.000404030 0.000398343 0.000750201 6 1 0.000577151 0.000143891 -0.000819374 7 6 -0.002067264 0.002871575 -0.001107803 8 1 -0.000071729 -0.001849795 0.001009724 9 1 0.000939305 0.000477771 -0.000496240 10 1 -0.000341271 0.000375559 -0.001444001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114814 RMS 0.001387170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002976605 RMS 0.001010016 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 7 6 9 8 10 12 11 DE= 1.33D-04 DEPred=-7.42D-05 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.62D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73664. Iteration 1 RMS(Cart)= 0.02449938 RMS(Int)= 0.00052425 Iteration 2 RMS(Cart)= 0.00054954 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 0.00086 0.00353 0.00000 0.00353 2.06824 R2 2.76997 0.00206 0.00426 0.00000 0.00426 2.77422 R3 2.52053 0.00298 0.00160 0.00000 0.00160 2.52213 R4 2.52591 -0.00131 -0.00209 0.00000 -0.00209 2.52382 R5 2.06979 -0.00011 -0.00087 0.00000 -0.00087 2.06892 R6 2.03984 0.00056 0.00134 0.00000 0.00134 2.04117 R7 2.04081 0.00063 0.00084 0.00000 0.00084 2.04164 R8 2.03394 0.00151 0.00640 0.00000 0.00640 2.04034 R9 2.04100 0.00093 0.00078 0.00000 0.00078 2.04178 A1 2.00277 -0.00118 -0.00537 0.00000 -0.00537 1.99740 A2 2.10395 -0.00059 -0.00249 0.00000 -0.00249 2.10145 A3 2.17646 0.00177 0.00787 0.00000 0.00787 2.18433 A4 2.18928 -0.00009 -0.00252 0.00000 -0.00248 2.18680 A5 1.99948 -0.00043 -0.00263 0.00000 -0.00259 1.99689 A6 2.09422 0.00053 0.00522 0.00000 0.00526 2.09948 A7 2.15075 -0.00026 -0.00251 0.00000 -0.00251 2.14824 A8 2.16027 0.00019 0.00045 0.00000 0.00045 2.16072 A9 1.97216 0.00007 0.00206 0.00000 0.00206 1.97422 A10 2.16192 -0.00158 -0.01059 0.00000 -0.01057 2.15135 A11 2.14955 0.00127 0.00853 0.00000 0.00855 2.15810 A12 1.97163 0.00032 0.00209 0.00000 0.00211 1.97373 D1 -3.06713 -0.00023 -0.03484 0.00000 -0.03485 -3.10198 D2 0.05278 0.00031 -0.00785 0.00000 -0.00784 0.04494 D3 0.07708 -0.00017 -0.03524 0.00000 -0.03526 0.04183 D4 -3.08620 0.00038 -0.00826 0.00000 -0.00824 -3.09444 D5 -0.03201 0.00066 0.02337 0.00000 0.02337 -0.00864 D6 3.11074 0.00070 0.02336 0.00000 0.02336 3.13410 D7 3.10682 0.00060 0.02380 0.00000 0.02380 3.13062 D8 -0.03362 0.00064 0.02379 0.00000 0.02379 -0.00983 D9 -3.10722 -0.00068 -0.03882 0.00000 -0.03883 3.13714 D10 0.01965 -0.00016 -0.02212 0.00000 -0.02213 -0.00248 D11 0.05714 -0.00123 -0.06722 0.00000 -0.06721 -0.01007 D12 -3.09917 -0.00072 -0.05053 0.00000 -0.05052 3.13350 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.090811 0.001800 NO RMS Displacement 0.024483 0.001200 NO Predicted change in Energy=-1.923646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.155852 1.704117 0.038211 2 1 0 -5.242247 1.585512 0.097626 3 6 0 -3.408038 0.441341 0.001377 4 6 0 -3.610242 2.921630 0.002452 5 1 0 -4.194071 3.830193 0.021583 6 1 0 -2.546302 3.102168 -0.049325 7 6 0 -2.077187 0.333218 -0.027407 8 1 0 -1.560383 -0.614490 -0.050130 9 1 0 -1.407510 1.181116 -0.028615 10 1 0 -4.035286 -0.455956 -0.006665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094464 0.000000 3 C 1.468056 2.163959 0.000000 4 C 1.334656 2.111328 2.488518 0.000000 5 H 2.126484 2.478517 3.478876 1.080143 0.000000 6 H 2.133744 3.096766 2.797349 1.080391 1.802829 7 C 2.490887 3.406094 1.335546 3.008492 4.088084 8 H 3.481409 4.291616 2.128676 4.087644 5.166881 9 H 2.798461 3.858068 2.133138 2.807558 3.845134 10 H 2.163900 2.373862 1.094827 3.404237 4.289182 6 7 8 9 10 6 H 0.000000 7 C 2.808493 0.000000 8 H 3.845203 1.079701 0.000000 9 H 2.233320 1.080463 1.802230 0.000000 10 H 3.857348 2.111250 2.480357 3.096077 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734852 0.579686 -0.009215 2 1 0 -1.187567 1.575819 -0.034076 3 6 0 0.733109 0.579830 0.007465 4 6 0 -1.503408 -0.511366 0.006061 5 1 0 -2.582841 -0.472325 0.002868 6 1 0 -1.115518 -1.519567 0.023827 7 6 0 1.505062 -0.509944 -0.005374 8 1 0 2.584040 -0.471502 0.003625 9 1 0 1.117210 -1.518150 -0.027540 10 1 0 1.185211 1.576493 0.037674 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6906455 5.8735521 4.5753956 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 70.7158017066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000005 -0.000295 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000020 0.000843 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469214631243E-01 A.U. after 9 cycles NFock= 8 Conv=0.19D-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 -0.000238950 -0.000610865 -0.000027573 2 1 -0.000027942 -0.000144510 -0.000142781 3 6 0.000257038 -0.000826551 -0.000334948 4 6 0.000169812 0.000863615 -0.000024062 5 1 -0.000087172 0.000113611 0.000243093 6 1 0.000223708 0.000080662 -0.000228611 7 6 -0.000358612 0.000514730 0.000201115 8 1 -0.000134805 -0.000295058 -0.000172811 9 1 0.000278158 0.000141061 0.000168476 10 1 -0.000081236 0.000163305 0.000318103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863615 RMS 0.000322871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090530 RMS 0.000278039 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 7 6 9 8 10 12 11 13 ITU= 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.01474 0.02018 0.02292 0.02637 Eigenvalues --- 0.02729 0.04782 0.13835 0.14929 0.16002 Eigenvalues --- 0.16031 0.16170 0.16189 0.21030 0.21625 Eigenvalues --- 0.31509 0.36424 0.37230 0.37297 0.37809 Eigenvalues --- 0.40168 0.59618 0.64244 0.68650 RFO step: Lambda=-2.20788431D-05 EMin= 2.16658944D-03 Quartic linear search produced a step of 0.00004. Iteration 1 RMS(Cart)= 0.00933649 RMS(Int)= 0.00005340 Iteration 2 RMS(Cart)= 0.00005698 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06824 0.00004 0.00000 0.00032 0.00032 2.06856 R2 2.77422 0.00024 0.00000 0.00027 0.00027 2.77449 R3 2.52213 0.00109 0.00000 0.00144 0.00144 2.52357 R4 2.52382 -0.00025 0.00000 -0.00033 -0.00033 2.52349 R5 2.06892 -0.00009 0.00000 -0.00073 -0.00073 2.06819 R6 2.04117 0.00015 0.00000 0.00040 0.00040 2.04157 R7 2.04164 0.00024 0.00000 0.00055 0.00055 2.04220 R8 2.04034 0.00020 0.00000 0.00116 0.00116 2.04150 R9 2.04178 0.00028 0.00000 0.00004 0.00004 2.04182 A1 1.99740 -0.00037 0.00000 -0.00201 -0.00201 1.99539 A2 2.10145 -0.00008 0.00000 -0.00021 -0.00021 2.10124 A3 2.18433 0.00044 0.00000 0.00222 0.00222 2.18655 A4 2.18680 0.00006 0.00000 -0.00032 -0.00033 2.18648 A5 1.99689 -0.00020 0.00000 -0.00132 -0.00133 1.99557 A6 2.09948 0.00015 0.00000 0.00167 0.00166 2.10114 A7 2.14824 -0.00006 0.00000 -0.00074 -0.00074 2.14750 A8 2.16072 0.00007 0.00000 0.00026 0.00026 2.16098 A9 1.97422 -0.00001 0.00000 0.00049 0.00049 1.97471 A10 2.15135 -0.00044 0.00000 -0.00355 -0.00355 2.14780 A11 2.15810 0.00035 0.00000 0.00260 0.00260 2.16070 A12 1.97373 0.00009 0.00000 0.00095 0.00095 1.97468 D1 -3.10198 0.00013 0.00000 0.01409 0.01409 -3.08789 D2 0.04494 -0.00003 0.00000 0.00693 0.00693 0.05187 D3 0.04183 0.00010 0.00000 0.01306 0.01306 0.05488 D4 -3.09444 -0.00007 0.00000 0.00589 0.00589 -3.08855 D5 -0.00864 0.00019 0.00000 0.00844 0.00844 -0.00019 D6 3.13410 0.00017 0.00000 0.00803 0.00803 -3.14105 D7 3.13062 0.00022 0.00000 0.00953 0.00953 3.14015 D8 -0.00983 0.00020 0.00000 0.00912 0.00912 -0.00071 D9 3.13714 0.00006 0.00000 0.00391 0.00391 3.14105 D10 -0.00248 0.00006 0.00000 0.00305 0.00305 0.00057 D11 -0.01007 0.00023 0.00000 0.01146 0.01147 0.00140 D12 3.13350 0.00023 0.00000 0.01061 0.01061 -3.13908 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.032856 0.001800 NO RMS Displacement 0.009336 0.001200 NO Predicted change in Energy=-1.105137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.154449 1.704252 0.038034 2 1 0 -5.240414 1.583824 0.104362 3 6 0 -3.407182 0.441096 -0.002352 4 6 0 -3.611035 2.923480 -0.000971 5 1 0 -4.196776 3.830744 0.029753 6 1 0 -2.547956 3.106285 -0.066711 7 6 0 -2.076392 0.332687 -0.024007 8 1 0 -1.562896 -0.617341 -0.053191 9 1 0 -1.404187 1.178546 -0.013288 10 1 0 -4.035831 -0.454725 -0.012522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094632 0.000000 3 C 1.468197 2.162858 0.000000 4 C 1.335417 2.112025 2.490741 0.000000 5 H 2.126930 2.478587 3.480547 1.080353 0.000000 6 H 2.134828 3.097819 2.801008 1.080684 1.803539 7 C 2.490655 3.404828 1.335373 3.011290 4.090882 8 H 3.480555 4.288833 2.127032 4.090846 5.170074 9 H 2.800526 3.859369 2.134465 2.813384 3.851566 10 H 2.162824 2.370731 1.094440 3.404829 4.288699 6 7 8 9 10 6 H 0.000000 7 C 2.813723 0.000000 8 H 3.851742 1.080317 0.000000 9 H 2.242151 1.080487 1.803328 0.000000 10 H 3.859728 2.111765 2.478610 3.097278 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733989 0.579201 -0.010654 2 1 0 -1.184502 1.576289 -0.043420 3 6 0 0.734054 0.579209 0.010702 4 6 0 -1.505640 -0.510543 0.008055 5 1 0 -2.585057 -0.468351 -0.007502 6 1 0 -1.120461 -1.519724 0.040745 7 6 0 1.505608 -0.510552 -0.007971 8 1 0 2.584993 -0.468781 0.008383 9 1 0 1.120171 -1.519387 -0.041768 10 1 0 1.184661 1.576065 0.042771 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7030862 5.8645180 4.5709425 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 70.7023746230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000010 0.000274 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469089958572E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.000002857 0.000218698 0.000075995 2 1 0.000021093 0.000006825 -0.000003181 3 6 0.000179836 -0.000057558 -0.000018603 4 6 -0.000093266 -0.000136362 -0.000016453 5 1 -0.000001420 -0.000004726 0.000013072 6 1 0.000012212 -0.000001659 -0.000046078 7 6 -0.000142686 -0.000041673 0.000045103 8 1 -0.000014708 -0.000022530 0.000005118 9 1 0.000093955 0.000092506 -0.000000646 10 1 -0.000057873 -0.000053522 -0.000054328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218698 RMS 0.000075626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162443 RMS 0.000050676 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 7 6 9 8 10 12 11 13 14 DE= -1.25D-05 DEPred=-1.11D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 8.4090D-02 9.8125D-02 Trust test= 1.13D+00 RLast= 3.27D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00139 0.01457 0.02109 0.02286 0.02727 Eigenvalues --- 0.02790 0.04781 0.13886 0.14844 0.16002 Eigenvalues --- 0.16038 0.16175 0.16231 0.21016 0.21594 Eigenvalues --- 0.32016 0.36473 0.37229 0.37283 0.38315 Eigenvalues --- 0.40965 0.59570 0.66355 0.68954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.95346143D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14822 -0.14822 Iteration 1 RMS(Cart)= 0.01921781 RMS(Int)= 0.00016845 Iteration 2 RMS(Cart)= 0.00025009 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06856 -0.00002 0.00005 -0.00056 -0.00052 2.06804 R2 2.77449 0.00010 0.00004 -0.00006 -0.00002 2.77447 R3 2.52357 -0.00016 0.00021 -0.00019 0.00003 2.52360 R4 2.52349 -0.00007 -0.00005 -0.00002 -0.00007 2.52342 R5 2.06819 0.00008 -0.00011 -0.00016 -0.00027 2.06792 R6 2.04157 0.00000 0.00006 -0.00011 -0.00005 2.04152 R7 2.04220 0.00001 0.00008 0.00007 0.00016 2.04235 R8 2.04150 0.00001 0.00017 -0.00060 -0.00043 2.04107 R9 2.04182 0.00013 0.00001 -0.00004 -0.00003 2.04180 A1 1.99539 -0.00001 -0.00030 0.00027 -0.00002 1.99537 A2 2.10124 -0.00002 -0.00003 0.00018 0.00015 2.10139 A3 2.18655 0.00002 0.00033 -0.00046 -0.00013 2.18642 A4 2.18648 0.00002 -0.00005 0.00035 0.00030 2.18677 A5 1.99557 -0.00003 -0.00020 -0.00010 -0.00030 1.99527 A6 2.10114 0.00000 0.00025 -0.00025 -0.00001 2.10113 A7 2.14750 0.00000 -0.00011 0.00007 -0.00004 2.14746 A8 2.16098 0.00000 0.00004 -0.00008 -0.00004 2.16094 A9 1.97471 0.00001 0.00007 0.00001 0.00008 1.97479 A10 2.14780 -0.00004 -0.00053 0.00012 -0.00040 2.14740 A11 2.16070 0.00004 0.00039 -0.00027 0.00011 2.16082 A12 1.97468 0.00001 0.00014 0.00015 0.00029 1.97497 D1 -3.08789 0.00004 0.00209 0.03319 0.03528 -3.05261 D2 0.05187 0.00004 0.00103 0.03019 0.03122 0.08308 D3 0.05488 0.00006 0.00194 0.03500 0.03693 0.09181 D4 -3.08855 0.00006 0.00087 0.03200 0.03287 -3.05567 D5 -0.00019 0.00002 0.00125 0.00105 0.00230 0.00211 D6 -3.14105 0.00005 0.00119 0.00226 0.00345 -3.13760 D7 3.14015 0.00000 0.00141 -0.00086 0.00055 3.14071 D8 -0.00071 0.00003 0.00135 0.00035 0.00170 0.00099 D9 3.14105 -0.00001 0.00058 0.00106 0.00164 -3.14050 D10 0.00057 0.00000 0.00045 0.00105 0.00151 0.00208 D11 0.00140 0.00000 0.00170 0.00423 0.00593 0.00733 D12 -3.13908 0.00000 0.00157 0.00422 0.00579 -3.13329 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.058471 0.001800 NO RMS Displacement 0.019224 0.001200 NO Predicted change in Energy=-3.509801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.153870 1.704402 0.043926 2 1 0 -5.238092 1.583544 0.130394 3 6 0 -3.406879 0.441561 -0.009040 4 6 0 -3.611836 2.923775 -0.008090 5 1 0 -4.197207 3.830828 0.033136 6 1 0 -2.550386 3.106820 -0.096825 7 6 0 -2.076057 0.332142 -0.016751 8 1 0 -1.563550 -0.617737 -0.057463 9 1 0 -1.403219 1.176846 0.017653 10 1 0 -4.036020 -0.453333 -0.037833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094358 0.000000 3 C 1.468185 2.162616 0.000000 4 C 1.335431 2.111896 2.490661 0.000000 5 H 2.126894 2.478544 3.480449 1.080325 0.000000 6 H 2.134888 3.097702 2.800873 1.080766 1.803634 7 C 2.490800 3.403839 1.335335 3.012516 4.091768 8 H 3.480283 4.287562 2.126574 4.091482 5.170501 9 H 2.800908 3.858025 2.134481 2.816098 3.853599 10 H 2.162498 2.371107 1.094296 3.403774 4.287779 6 7 8 9 10 6 H 0.000000 7 C 2.816067 0.000000 8 H 3.853274 1.080089 0.000000 9 H 2.248087 1.080472 1.803297 0.000000 10 H 3.858145 2.111604 2.478007 3.097129 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733903 0.578830 -0.017637 2 1 0 -1.183425 1.575161 -0.071271 3 6 0 0.733848 0.578672 0.018066 4 6 0 -1.506175 -0.510211 0.013351 5 1 0 -2.585329 -0.468016 -0.014018 6 1 0 -1.121733 -1.518718 0.069683 7 6 0 1.506222 -0.510164 -0.013454 8 1 0 2.585086 -0.467860 0.015745 9 1 0 1.121932 -1.518331 -0.071255 10 1 0 1.183520 1.575000 0.069157 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7159239 5.8603932 4.5707739 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 70.7012089055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000007 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469006998840E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 0.000152918 0.000298602 0.000054432 2 1 -0.000109420 -0.000007086 0.000083600 3 6 0.000159141 -0.000031763 0.000186907 4 6 -0.000049567 -0.000178215 -0.000077704 5 1 -0.000003688 0.000009200 -0.000010700 6 1 -0.000028951 -0.000011984 0.000002616 7 6 -0.000184609 0.000067803 -0.000018090 8 1 0.000078243 -0.000121043 0.000085738 9 1 0.000091293 0.000099555 -0.000061372 10 1 -0.000105360 -0.000125068 -0.000245427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298602 RMS 0.000117383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195294 RMS 0.000077696 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 7 6 9 8 10 12 11 13 14 15 DE= -8.30D-06 DEPred=-3.51D-06 R= 2.36D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 1.4142D-01 2.0695D-01 Trust test= 2.36D+00 RLast= 6.90D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- -0.00101 0.01249 0.01931 0.02128 0.02639 Eigenvalues --- 0.02712 0.04781 0.13884 0.14746 0.16000 Eigenvalues --- 0.16041 0.16150 0.16200 0.20970 0.21234 Eigenvalues --- 0.31165 0.36452 0.36849 0.37237 0.37362 Eigenvalues --- 0.40211 0.59535 0.64321 0.68416 Use linear search instead of GDIIS. RFO step: Lambda=-1.03986455D-03 EMin=-1.01324214D-03 I= 1 Eig= -1.01D-03 Dot1= 5.88D-05 I= 1 Stepn= 3.54D-01 RXN= 3.54D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.88D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.54D-01 in eigenvector direction(s). Step.Grad= -2.93D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09354609 RMS(Int)= 0.00387045 Iteration 2 RMS(Cart)= 0.00587420 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06804 0.00012 0.00000 -0.00011 -0.00011 2.06793 R2 2.77447 0.00012 0.00000 -0.00059 -0.00059 2.77388 R3 2.52360 -0.00020 0.00000 0.00161 0.00161 2.52521 R4 2.52342 -0.00002 0.00000 0.00017 0.00017 2.52359 R5 2.06792 0.00017 0.00000 0.00012 0.00012 2.06804 R6 2.04152 0.00001 0.00000 0.00012 0.00012 2.04164 R7 2.04235 -0.00003 0.00000 0.00020 0.00020 2.04255 R8 2.04107 0.00014 0.00000 -0.00031 -0.00031 2.04076 R9 2.04180 0.00013 0.00000 0.00017 0.00017 2.04196 A1 1.99537 0.00002 0.00000 0.00002 0.00002 1.99538 A2 2.10139 0.00001 0.00000 0.00204 0.00204 2.10342 A3 2.18642 -0.00003 0.00000 -0.00205 -0.00205 2.18438 A4 2.18677 -0.00007 0.00000 -0.00127 -0.00127 2.18550 A5 1.99527 0.00003 0.00000 0.00028 0.00028 1.99554 A6 2.10113 0.00005 0.00000 0.00098 0.00098 2.10211 A7 2.14746 0.00001 0.00000 0.00064 0.00064 2.14810 A8 2.16094 -0.00001 0.00000 -0.00019 -0.00019 2.16075 A9 1.97479 0.00000 0.00000 -0.00045 -0.00045 1.97434 A10 2.14740 0.00001 0.00000 0.00087 0.00086 2.14827 A11 2.16082 0.00001 0.00000 -0.00108 -0.00108 2.15974 A12 1.97497 -0.00002 0.00000 0.00020 0.00020 1.97517 D1 -3.05261 0.00004 0.00000 0.17918 0.17918 -2.87344 D2 0.08308 0.00011 0.00000 0.17637 0.17637 0.25945 D3 0.09181 0.00006 0.00000 0.17702 0.17702 0.26883 D4 -3.05567 0.00013 0.00000 0.17421 0.17421 -2.88146 D5 0.00211 0.00000 0.00000 0.00158 0.00158 0.00368 D6 -3.13760 0.00001 0.00000 -0.00107 -0.00107 -3.13868 D7 3.14071 -0.00002 0.00000 0.00385 0.00386 -3.13862 D8 0.00099 -0.00001 0.00000 0.00121 0.00121 0.00220 D9 -3.14050 -0.00004 0.00000 -0.00695 -0.00695 3.13574 D10 0.00208 -0.00002 0.00000 -0.00166 -0.00166 0.00042 D11 0.00733 -0.00011 0.00000 -0.00398 -0.00398 0.00335 D12 -3.13329 -0.00009 0.00000 0.00131 0.00131 -3.13198 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.265451 0.001800 NO RMS Displacement 0.093580 0.001200 NO Predicted change in Energy=-1.221003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.149131 1.705117 0.071714 2 1 0 -5.219083 1.581185 0.264955 3 6 0 -3.404935 0.444847 -0.040266 4 6 0 -3.617451 2.925567 -0.044364 5 1 0 -4.197421 3.832510 0.046915 6 1 0 -2.569922 3.109252 -0.237295 7 6 0 -2.075955 0.327424 0.017905 8 1 0 -1.563689 -0.619781 -0.063483 9 1 0 -1.405019 1.163125 0.155957 10 1 0 -4.034511 -0.440398 -0.172931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094302 0.000000 3 C 1.467872 2.162304 0.000000 4 C 1.336285 2.113827 2.489810 0.000000 5 H 2.128086 2.481894 3.480215 1.080390 0.000000 6 H 2.135647 3.099242 2.799129 1.080870 1.803505 7 C 2.489778 3.392964 1.335425 3.021662 4.097206 8 H 3.479647 4.279490 2.127007 4.097292 5.174131 9 H 2.798393 3.838455 2.134031 2.835699 3.864585 10 H 2.162458 2.383643 1.094360 3.394141 4.281661 6 7 8 9 10 6 H 0.000000 7 C 2.836847 0.000000 8 H 3.866316 1.079924 0.000000 9 H 2.301968 1.080560 1.803353 0.000000 10 H 3.840466 2.112323 2.479742 3.097366 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731920 0.575624 -0.051239 2 1 0 -1.171480 1.564277 -0.215093 3 6 0 0.732251 0.574564 0.052920 4 6 0 -1.510524 -0.506606 0.039376 5 1 0 -2.586891 -0.467351 -0.045102 6 1 0 -1.133805 -1.506410 0.202951 7 6 0 1.510118 -0.507017 -0.039094 8 1 0 2.586578 -0.467261 0.037655 9 1 0 1.132163 -1.506034 -0.202572 10 1 0 1.173882 1.563397 0.210387 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7877477 5.8267353 4.5740587 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 70.6815127922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000154 0.000132 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467994095726E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 0.000704359 0.001824460 0.000507232 2 1 -0.000089233 0.000047431 -0.000066426 3 6 0.000606108 -0.000447748 -0.000344850 4 6 -0.000465751 -0.001358626 0.000262175 5 1 -0.000055758 -0.000127415 -0.000187927 6 1 -0.000156089 -0.000140641 -0.000190368 7 6 -0.000552031 0.000357122 0.000252987 8 1 0.000060190 -0.000161009 -0.000054619 9 1 0.000073824 0.000071692 0.000019761 10 1 -0.000125618 -0.000065267 -0.000197965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824460 RMS 0.000504943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001745190 RMS 0.000352000 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 7 6 9 8 10 12 11 13 14 15 16 ITU= 0 1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00108 0.00068 0.01708 0.02008 0.02245 Eigenvalues --- 0.02877 0.04726 0.13874 0.14798 0.15999 Eigenvalues --- 0.16057 0.16131 0.16235 0.20957 0.21063 Eigenvalues --- 0.31016 0.36375 0.37173 0.37235 0.37859 Eigenvalues --- 0.40580 0.59529 0.67645 0.68514 RFO step: Lambda=-1.24357625D-03 EMin=-1.07814356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11912069 RMS(Int)= 0.00799338 Iteration 2 RMS(Cart)= 0.01033263 RMS(Int)= 0.00008030 Iteration 3 RMS(Cart)= 0.00006273 RMS(Int)= 0.00006872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06793 0.00007 0.00000 -0.00010 -0.00010 2.06783 R2 2.77388 0.00027 0.00000 -0.00086 -0.00086 2.77302 R3 2.52521 -0.00175 0.00000 -0.00761 -0.00761 2.51760 R4 2.52359 -0.00043 0.00000 -0.00135 -0.00135 2.52224 R5 2.06804 0.00015 0.00000 0.00280 0.00280 2.07084 R6 2.04164 -0.00009 0.00000 -0.00046 -0.00046 2.04118 R7 2.04255 -0.00014 0.00000 -0.00038 -0.00038 2.04217 R8 2.04076 0.00017 0.00000 0.00089 0.00089 2.04165 R9 2.04196 0.00010 0.00000 0.00287 0.00287 2.04484 A1 1.99538 0.00016 0.00000 0.00076 0.00058 1.99597 A2 2.10342 0.00004 0.00000 0.00262 0.00245 2.10587 A3 2.18438 -0.00020 0.00000 -0.00340 -0.00358 2.18079 A4 2.18550 -0.00034 0.00000 -0.00338 -0.00344 2.18205 A5 1.99554 0.00011 0.00000 -0.00144 -0.00150 1.99405 A6 2.10211 0.00023 0.00000 0.00497 0.00491 2.10702 A7 2.14810 -0.00004 0.00000 0.00009 -0.00003 2.14807 A8 2.16075 -0.00010 0.00000 -0.00116 -0.00128 2.15947 A9 1.97434 0.00014 0.00000 0.00109 0.00097 1.97531 A10 2.14827 -0.00005 0.00000 -0.00013 -0.00017 2.14810 A11 2.15974 0.00004 0.00000 0.00141 0.00137 2.16110 A12 1.97517 0.00001 0.00000 -0.00137 -0.00141 1.97376 D1 -2.87344 0.00007 0.00000 0.16364 0.16368 -2.70976 D2 0.25945 0.00007 0.00000 0.18464 0.18463 0.44408 D3 0.26883 0.00032 0.00000 0.19870 0.19871 0.46754 D4 -2.88146 0.00032 0.00000 0.21969 0.21966 -2.66180 D5 0.00368 -0.00004 0.00000 0.00689 0.00690 0.01058 D6 -3.13868 0.00032 0.00000 0.03713 0.03714 -3.10154 D7 -3.13862 -0.00030 0.00000 -0.03020 -0.03020 3.11436 D8 0.00220 0.00005 0.00000 0.00005 0.00003 0.00224 D9 3.13574 0.00003 0.00000 0.07887 0.07889 -3.06855 D10 0.00042 0.00000 0.00000 0.09706 0.09708 0.09750 D11 0.00335 0.00004 0.00000 0.05672 0.05670 0.06005 D12 -3.13198 0.00001 0.00000 0.07491 0.07489 -3.05709 Item Value Threshold Converged? Maximum Force 0.001745 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.421724 0.001800 NO RMS Displacement 0.122555 0.001200 NO Predicted change in Energy=-2.906306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.134143 1.710753 0.120116 2 1 0 -5.181461 1.583741 0.410586 3 6 0 -3.398072 0.453548 -0.055808 4 6 0 -3.628595 2.926223 -0.084727 5 1 0 -4.205823 3.831878 0.030665 6 1 0 -2.613090 3.107252 -0.406952 7 6 0 -2.075138 0.318109 0.058012 8 1 0 -1.557943 -0.609068 -0.142240 9 1 0 -1.413813 1.112108 0.379124 10 1 0 -4.029038 -0.405696 -0.309670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094248 0.000000 3 C 1.467418 2.162253 0.000000 4 C 1.332256 2.111632 2.483566 0.000000 5 H 2.124220 2.479986 3.474630 1.080147 0.000000 6 H 2.131106 3.096125 2.789560 1.080672 1.803716 7 C 2.486527 3.372740 1.334711 3.039057 4.109397 8 H 3.476666 4.271289 2.126663 4.097462 5.173313 9 H 2.797438 3.797183 2.135451 2.900247 3.913297 10 H 2.162203 2.409296 1.095840 3.363427 4.254893 6 7 8 9 10 6 H 0.000000 7 C 2.878351 0.000000 8 H 3.872266 1.080393 0.000000 9 H 2.456986 1.082081 1.804174 0.000000 10 H 3.788823 2.115847 2.485096 3.101220 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730223 0.561811 -0.097274 2 1 0 -1.156505 1.535762 -0.356274 3 6 0 0.725985 0.567254 0.083679 4 6 0 -1.516001 -0.501102 0.069086 5 1 0 -2.589108 -0.465073 -0.048646 6 1 0 -1.152510 -1.476460 0.359608 7 6 0 1.520149 -0.495313 -0.063651 8 1 0 2.580724 -0.471667 0.140973 9 1 0 1.177867 -1.458467 -0.418724 10 1 0 1.140073 1.540010 0.372023 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0197732 5.7562949 4.5925722 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 70.6691570704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000247 0.000796 -0.001367 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469033322300E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.002442874 -0.002415832 0.001510009 2 1 -0.000087085 -0.000107295 0.001119724 3 6 0.000814385 -0.000919076 -0.002026890 4 6 0.001110443 0.002524218 -0.001930393 5 1 0.000096000 0.000289009 0.000422130 6 1 0.000464361 0.000070000 0.000711688 7 6 0.000161053 -0.000021835 0.001978474 8 1 -0.000183382 -0.000372550 0.001373600 9 1 -0.000429800 0.000268647 -0.002152107 10 1 0.000496898 0.000684714 -0.001006234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524218 RMS 0.001237187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003386977 RMS 0.000921324 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= 1.04D-04 DEPred=-2.91D-04 R=-3.58D-01 Trust test=-3.58D-01 RLast= 4.19D-01 DXMaxT set to 7.07D-02 ITU= -1 0 1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00012 0.01563 0.01840 0.02020 0.02287 Eigenvalues --- 0.03367 0.04733 0.13888 0.14919 0.16002 Eigenvalues --- 0.16059 0.16140 0.16261 0.20982 0.21446 Eigenvalues --- 0.31174 0.36381 0.37184 0.37235 0.38162 Eigenvalues --- 0.40838 0.59532 0.68409 0.73163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.14997652D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.30684 0.69316 Iteration 1 RMS(Cart)= 0.11329163 RMS(Int)= 0.50183880 Iteration 2 RMS(Cart)= 0.11575064 RMS(Int)= 0.43180404 Iteration 3 RMS(Cart)= 0.11408120 RMS(Int)= 0.36207148 Iteration 4 RMS(Cart)= 0.11352873 RMS(Int)= 0.29241389 Iteration 5 RMS(Cart)= 0.11328091 RMS(Int)= 0.22277985 Iteration 6 RMS(Cart)= 0.11306874 RMS(Int)= 0.15316102 Iteration 7 RMS(Cart)= 0.11279773 RMS(Int)= 0.08357678 Iteration 8 RMS(Cart)= 0.11245600 RMS(Int)= 0.01449874 Iteration 9 RMS(Cart)= 0.02299811 RMS(Int)= 0.00105984 Iteration 10 RMS(Cart)= 0.00025536 RMS(Int)= 0.00104508 Iteration 11 RMS(Cart)= 0.00000004 RMS(Int)= 0.00104508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06783 0.00039 0.00007 0.00149 0.00156 2.06939 R2 2.77302 0.00096 0.00059 0.01426 0.01486 2.78788 R3 2.51760 0.00339 0.00528 -0.02100 -0.01573 2.50187 R4 2.52224 -0.00033 0.00094 -0.00877 -0.00784 2.51440 R5 2.07084 -0.00059 -0.00194 0.00258 0.00064 2.07147 R6 2.04118 0.00024 0.00032 -0.00143 -0.00111 2.04007 R7 2.04217 0.00024 0.00026 -0.00182 -0.00156 2.04061 R8 2.04165 -0.00002 -0.00061 0.00435 0.00374 2.04538 R9 2.04484 -0.00070 -0.00199 0.00270 0.00071 2.04555 A1 1.99597 0.00037 -0.00040 0.00655 0.00404 2.00000 A2 2.10587 0.00058 -0.00170 0.02005 0.01616 2.12203 A3 2.18079 -0.00093 0.00248 -0.03119 -0.03084 2.14996 A4 2.18205 -0.00061 0.00239 -0.03147 -0.03129 2.15076 A5 1.99405 0.00036 0.00104 0.00559 0.00445 1.99850 A6 2.10702 0.00027 -0.00340 0.02705 0.02138 2.12839 A7 2.14807 0.00018 0.00002 0.00115 -0.00021 2.14787 A8 2.15947 -0.00008 0.00088 -0.01078 -0.01127 2.14820 A9 1.97531 -0.00008 -0.00067 0.00677 0.00471 1.98002 A10 2.14810 0.00018 0.00012 0.00125 0.00138 2.14947 A11 2.16110 -0.00039 -0.00095 -0.00153 -0.00247 2.15863 A12 1.97376 0.00022 0.00098 0.00026 0.00125 1.97501 D1 -2.70976 0.00080 -0.11345 1.74870 1.63515 -1.07461 D2 0.44408 0.00017 -0.12798 1.63910 1.51190 1.95598 D3 0.46754 0.00021 -0.13774 1.89619 1.75768 2.22522 D4 -2.66180 -0.00042 -0.15226 1.78659 1.63443 -1.02737 D5 0.01058 0.00007 -0.00478 0.04517 0.04064 0.05122 D6 -3.10154 -0.00101 -0.02574 0.17300 0.14736 -2.95418 D7 3.11436 0.00069 0.02094 -0.11138 -0.09055 3.02381 D8 0.00224 -0.00039 -0.00002 0.01645 0.01617 0.01841 D9 -3.06855 -0.00156 -0.05468 -0.12422 -0.17921 3.03542 D10 0.09750 -0.00209 -0.06729 -0.12258 -0.19017 -0.09267 D11 0.06005 -0.00090 -0.03930 -0.00815 -0.04715 0.01290 D12 -3.05709 -0.00143 -0.05191 -0.00651 -0.05811 -3.11520 Item Value Threshold Converged? Maximum Force 0.003387 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 1.782153 0.001800 NO RMS Displacement 0.879606 0.001200 NO Predicted change in Energy=-9.567700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785191 1.861923 0.299295 2 1 0 -4.314153 1.672286 1.239199 3 6 0 -3.108917 0.682450 -0.273374 4 6 0 -3.910327 3.010446 -0.347265 5 1 0 -4.494954 3.836853 0.027856 6 1 0 -3.540940 3.165647 -1.350027 7 6 0 -2.133996 0.026401 0.350748 8 1 0 -1.704006 -0.892956 -0.025302 9 1 0 -1.698700 0.347713 1.288292 10 1 0 -3.545934 0.318086 -1.210316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095072 0.000000 3 C 1.475281 2.172613 0.000000 4 C 1.323935 2.114383 2.463186 0.000000 5 H 2.116079 2.487044 3.458626 1.079561 0.000000 6 H 2.116510 3.087405 2.740819 1.079845 1.805331 7 C 2.469460 2.872519 1.330563 3.542188 4.494210 8 H 3.467860 3.871989 2.125375 4.495338 5.492114 9 H 2.761231 2.932149 2.130625 3.828380 4.645625 10 H 2.172464 2.902437 1.096177 2.850692 3.849082 6 7 8 9 10 6 H 0.000000 7 C 3.837576 0.000000 8 H 4.647740 1.082369 0.000000 9 H 4.277304 1.082457 1.806881 0.000000 10 H 2.850991 2.124986 2.502714 3.107441 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638588 -0.372045 -0.251017 2 1 0 -0.623971 -1.297550 -0.836173 3 6 0 0.634568 0.373290 -0.249133 4 6 0 -1.763777 0.114428 0.249080 5 1 0 -2.715613 -0.385879 0.153411 6 1 0 -1.838498 1.100989 0.681721 7 6 0 1.770294 -0.124706 0.233076 8 1 0 2.722398 0.383098 0.148475 9 1 0 1.840605 -1.079937 0.737361 10 1 0 0.600093 1.333473 -0.776831 --------------------------------------------------------------------- Rotational constants (GHZ): 33.3985388 4.4956582 4.3193795 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 70.1442137441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708121 0.704990 0.028121 -0.027625 Ang= 89.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484740971238E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.005590986 -0.011981538 -0.001002848 2 1 0.005773394 0.001131945 0.003090991 3 6 -0.004622047 -0.002925621 0.004984900 4 6 -0.008207359 0.006123956 -0.008540095 5 1 0.002748886 0.002488144 0.001223111 6 1 0.004741923 0.003244865 0.000950045 7 6 0.001855515 -0.001897485 0.000867698 8 1 0.001132322 0.001848437 -0.000508275 9 1 -0.000189144 -0.000110707 -0.000808772 10 1 0.002357494 0.002078003 -0.000256755 ------------------------------------------------------------------- Cartesian Forces: Max 0.011981538 RMS 0.004183764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013463102 RMS 0.003235728 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 6 9 8 10 12 11 13 14 15 17 18 16 DE= 1.67D-03 DEPred=-9.57D-04 R=-1.75D+00 Trust test=-1.75D+00 RLast= 3.67D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85109. Iteration 1 RMS(Cart)= 0.12735113 RMS(Int)= 0.47248958 Iteration 2 RMS(Cart)= 0.11729393 RMS(Int)= 0.40253196 Iteration 3 RMS(Cart)= 0.11371250 RMS(Int)= 0.33283243 Iteration 4 RMS(Cart)= 0.11241136 RMS(Int)= 0.26320362 Iteration 5 RMS(Cart)= 0.11141207 RMS(Int)= 0.19361645 Iteration 6 RMS(Cart)= 0.11046114 RMS(Int)= 0.12406496 Iteration 7 RMS(Cart)= 0.10949320 RMS(Int)= 0.05460084 Iteration 8 RMS(Cart)= 0.08477871 RMS(Int)= 0.00297034 Iteration 9 RMS(Cart)= 0.00429525 RMS(Int)= 0.00018281 Iteration 10 RMS(Cart)= 0.00000680 RMS(Int)= 0.00018278 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06939 -0.00033 -0.00124 0.00000 -0.00124 2.06815 R2 2.78788 -0.00061 -0.01192 0.00000 -0.01192 2.77596 R3 2.50187 0.01346 0.01986 0.00000 0.01986 2.52174 R4 2.51440 0.00192 0.00782 0.00000 0.00782 2.52222 R5 2.07147 -0.00141 -0.00292 0.00000 -0.00292 2.06855 R6 2.04007 0.00084 0.00133 0.00000 0.00133 2.04141 R7 2.04061 0.00121 0.00165 0.00000 0.00165 2.04226 R8 2.04538 -0.00094 -0.00393 0.00000 -0.00393 2.04145 R9 2.04555 -0.00081 -0.00305 0.00000 -0.00305 2.04250 A1 2.00000 -0.00138 -0.00393 0.00000 -0.00346 1.99654 A2 2.12203 0.00076 -0.01583 0.00000 -0.01536 2.10667 A3 2.14996 0.00132 0.02929 0.00000 0.02976 2.17972 A4 2.15076 0.00092 0.02956 0.00000 0.02976 2.18052 A5 1.99850 -0.00030 -0.00251 0.00000 -0.00232 1.99618 A6 2.12839 -0.00031 -0.02237 0.00000 -0.02217 2.10623 A7 2.14787 0.00064 0.00020 0.00000 0.00050 2.14837 A8 2.14820 0.00162 0.01068 0.00000 0.01098 2.15918 A9 1.98002 -0.00142 -0.00484 0.00000 -0.00453 1.97549 A10 2.14947 0.00034 -0.00103 0.00000 -0.00103 2.14845 A11 2.15863 -0.00018 0.00094 0.00000 0.00094 2.15957 A12 1.97501 -0.00014 0.00014 0.00000 0.00014 1.97515 D1 -1.07461 0.00111 -1.53095 0.00000 -1.53095 -2.60557 D2 1.95598 0.00420 -1.44389 0.00000 -1.44400 0.51199 D3 2.22522 -0.00386 -1.66505 0.00000 -1.66495 0.56027 D4 -1.02737 -0.00077 -1.57799 0.00000 -1.57799 -2.60536 D5 0.05122 0.00066 -0.04046 0.00000 -0.04051 0.01071 D6 -2.95418 -0.00734 -0.15702 0.00000 -0.15707 -3.11125 D7 3.02381 0.00578 0.10277 0.00000 0.10281 3.12662 D8 0.01841 -0.00221 -0.01380 0.00000 -0.01375 0.00466 D9 3.03542 0.00338 0.08538 0.00000 0.08543 3.12085 D10 -0.09267 0.00148 0.07923 0.00000 0.07928 -0.01340 D11 0.01290 0.00005 -0.00813 0.00000 -0.00818 0.00472 D12 -3.11520 -0.00185 -0.01428 0.00000 -0.01433 -3.12953 Item Value Threshold Converged? Maximum Force 0.013463 0.000450 NO RMS Force 0.003236 0.000300 NO Maximum Displacement 1.743687 0.001800 NO RMS Displacement 0.851002 0.001200 NO Predicted change in Energy=-8.651761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129265 1.710205 0.124041 2 1 0 -5.159928 1.575651 0.466645 3 6 0 -3.390862 0.457556 -0.084572 4 6 0 -3.639127 2.931277 -0.098429 5 1 0 -4.213313 3.833803 0.052344 6 1 0 -2.639060 3.119027 -0.462527 7 6 0 -2.073831 0.311068 0.074797 8 1 0 -1.563298 -0.630054 -0.068971 9 1 0 -1.411407 1.114102 0.365573 10 1 0 -4.017026 -0.393786 -0.369795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094417 0.000000 3 C 1.468975 2.164156 0.000000 4 C 1.334446 2.114206 2.486187 0.000000 5 H 2.126470 2.483339 3.477674 1.080266 0.000000 6 H 2.132968 3.098410 2.791323 1.080718 1.803959 7 C 2.486929 3.358081 1.334701 3.057066 4.121596 8 H 3.478254 4.252971 2.126764 4.122258 5.192621 9 H 2.792925 3.778182 2.133524 2.912072 3.917342 10 H 2.164082 2.425807 1.094631 3.357453 4.253145 6 7 8 9 10 6 H 0.000000 7 C 2.914247 0.000000 8 H 3.920173 1.080288 0.000000 9 H 2.492510 1.080842 1.803879 0.000000 10 H 3.774552 2.114352 2.483364 3.098991 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726478 0.558859 -0.109394 2 1 0 -1.135707 1.523540 -0.425099 3 6 0 0.726028 0.558539 0.109956 4 6 0 -1.526424 -0.493283 0.074532 5 1 0 -2.594519 -0.456817 -0.083007 6 1 0 -1.178711 -1.459551 0.411242 7 6 0 1.526914 -0.492785 -0.076400 8 1 0 2.595652 -0.454630 0.076460 9 1 0 1.178039 -1.463199 -0.400132 10 1 0 1.135002 1.522678 0.428377 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1912570 5.6973382 4.5825717 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 70.6259820721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000085 0.001265 -0.000177 Ang= 0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709161 -0.703946 -0.027329 0.028353 Ang= -89.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465712188037E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 -0.000277193 0.000480292 -0.000882851 2 1 0.000227063 -0.000296749 0.000679321 3 6 0.000473455 -0.000742923 0.000813495 4 6 0.000017271 -0.000358685 -0.000843346 5 1 0.000092979 0.000049653 0.000229867 6 1 0.000232942 -0.000117088 0.000416753 7 6 -0.000441091 0.000568941 -0.000036775 8 1 0.000024285 0.000047275 -0.000185682 9 1 -0.000191864 0.000074800 0.000140109 10 1 -0.000157848 0.000294484 -0.000330892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882851 RMS 0.000412786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077277 RMS 0.000403929 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 16 19 ITU= 0 -1 -1 0 1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.01397 0.01683 0.01831 0.02054 Eigenvalues --- 0.03834 0.04773 0.12957 0.14592 0.15969 Eigenvalues --- 0.16015 0.16229 0.16543 0.21043 0.21568 Eigenvalues --- 0.30891 0.35781 0.36447 0.37233 0.37741 Eigenvalues --- 0.39662 0.59395 0.67829 0.73672 RFO step: Lambda=-2.14983474D-04 EMin= 6.41854891D-05 Quartic linear search produced a step of 0.39499. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.10565646 RMS(Int)= 0.04582070 Iteration 2 RMS(Cart)= 0.07234351 RMS(Int)= 0.00203981 Iteration 3 RMS(Cart)= 0.00274929 RMS(Int)= 0.00001573 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00001567 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06815 0.00004 0.00009 0.00170 0.00178 2.06993 R2 2.77596 -0.00041 0.00082 -0.00221 -0.00139 2.77457 R3 2.52174 -0.00023 -0.00137 -0.00109 -0.00246 2.51928 R4 2.52222 -0.00069 -0.00054 0.00012 -0.00042 2.52180 R5 2.06855 -0.00005 0.00020 0.00237 0.00257 2.07113 R6 2.04141 0.00002 -0.00009 -0.00011 -0.00020 2.04121 R7 2.04226 0.00005 -0.00011 -0.00091 -0.00103 2.04123 R8 2.04145 0.00000 0.00027 0.00034 0.00061 2.04206 R9 2.04250 -0.00002 0.00021 0.00042 0.00063 2.04313 A1 1.99654 0.00013 0.00046 0.00296 0.00338 1.99992 A2 2.10667 0.00079 0.00128 0.00931 0.01055 2.11722 A3 2.17972 -0.00091 -0.00184 -0.01193 -0.01381 2.16591 A4 2.18052 -0.00108 -0.00196 -0.00969 -0.01168 2.16884 A5 1.99618 0.00024 0.00025 0.00349 0.00372 1.99990 A6 2.10623 0.00084 0.00163 0.00651 0.00811 2.11434 A7 2.14837 0.00015 0.00011 0.00271 0.00280 2.15117 A8 2.15918 -0.00022 -0.00062 -0.00205 -0.00269 2.15650 A9 1.97549 0.00008 0.00045 -0.00051 -0.00008 1.97541 A10 2.14845 0.00014 0.00007 0.00780 0.00786 2.15630 A11 2.15957 -0.00027 -0.00006 -0.00523 -0.00530 2.15427 A12 1.97515 0.00014 -0.00001 -0.00261 -0.00263 1.97251 D1 -2.60557 0.00020 0.10581 0.22223 0.32804 -2.27753 D2 0.51199 0.00051 0.09975 0.23710 0.33684 0.84883 D3 0.56027 -0.00019 0.11512 0.20606 0.32119 0.88146 D4 -2.60536 0.00013 0.10906 0.22093 0.32999 -2.27537 D5 0.01071 0.00002 0.00278 -0.01980 -0.01703 -0.00631 D6 -3.11125 -0.00059 0.01083 -0.03044 -0.01961 -3.13086 D7 3.12662 0.00041 -0.00709 -0.00278 -0.00986 3.11676 D8 0.00466 -0.00020 0.00097 -0.01342 -0.01244 -0.00778 D9 3.12085 0.00033 -0.00588 0.01389 0.00802 3.12887 D10 -0.01340 0.00029 -0.00546 0.02222 0.01676 0.00337 D11 0.00472 0.00000 0.00054 -0.00180 -0.00126 0.00346 D12 -3.12953 -0.00004 0.00097 0.00652 0.00749 -3.12204 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.466381 0.001800 NO RMS Displacement 0.174801 0.001200 NO Predicted change in Energy=-2.572124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.097399 1.719717 0.173420 2 1 0 -5.047486 1.573336 0.698513 3 6 0 -3.371688 0.480755 -0.133253 4 6 0 -3.672707 2.937599 -0.163732 5 1 0 -4.228719 3.838816 0.049348 6 1 0 -2.747691 3.123015 -0.689794 7 6 0 -2.080324 0.279937 0.136729 8 1 0 -1.560352 -0.641299 -0.083887 9 1 0 -1.449457 1.017984 0.612371 10 1 0 -3.981293 -0.301012 -0.600610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095361 0.000000 3 C 1.468241 2.166533 0.000000 4 C 1.333143 2.120070 2.475404 0.000000 5 H 2.126786 2.494834 3.470508 1.080159 0.000000 6 H 2.129810 3.101283 2.771398 1.080174 1.803371 7 C 2.478488 3.285199 1.334481 3.112737 4.157987 8 H 3.475229 4.204386 2.131286 4.156553 5.216260 9 H 2.774293 3.641654 2.130620 3.038108 3.999799 10 H 2.167013 2.517472 1.095992 3.282482 4.197837 6 7 8 9 10 6 H 0.000000 7 C 3.035063 0.000000 8 H 3.993364 1.080611 0.000000 9 H 2.795031 1.081176 1.802857 0.000000 10 H 3.640561 2.120107 2.498751 3.101816 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715035 0.530281 -0.172368 2 1 0 -1.062814 1.438156 -0.676976 3 6 0 0.712395 0.531094 0.171398 4 6 0 -1.551348 -0.468605 0.110610 5 1 0 -2.604332 -0.445373 -0.129035 6 1 0 -1.249946 -1.374961 0.615042 7 6 0 1.553561 -0.465954 -0.109984 8 1 0 2.605062 -0.448249 0.138515 9 1 0 1.255689 -1.369571 -0.623490 10 1 0 1.058902 1.439100 0.678010 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8870751 5.4985856 4.6137291 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 70.5602060257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000275 0.003755 -0.000371 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464992364389E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427440 0.001488319 0.000489496 2 1 0.000620374 -0.000353870 -0.000313201 3 6 0.002492884 -0.003222309 -0.000237289 4 6 -0.000494922 0.000105802 -0.000387389 5 1 0.000109920 0.000034881 0.000344944 6 1 0.000551686 -0.000089385 -0.000039229 7 6 -0.001297416 0.000445511 0.000434816 8 1 -0.000606919 0.000218972 -0.000188752 9 1 -0.000062098 0.000319263 -0.000364238 10 1 0.000113930 0.001052815 0.000260842 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222309 RMS 0.000940878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074844 RMS 0.000565074 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -7.20D-05 DEPred=-2.57D-04 R= 2.80D-01 Trust test= 2.80D-01 RLast= 6.60D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00076 0.01403 0.01565 0.01834 0.01989 Eigenvalues --- 0.03540 0.04722 0.13200 0.14596 0.15840 Eigenvalues --- 0.16008 0.16127 0.16391 0.19542 0.21056 Eigenvalues --- 0.31045 0.36297 0.36418 0.37233 0.37754 Eigenvalues --- 0.39853 0.59430 0.67192 0.73655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-2.10862913D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65811 0.34189 Iteration 1 RMS(Cart)= 0.06234220 RMS(Int)= 0.00154151 Iteration 2 RMS(Cart)= 0.00228116 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06993 -0.00064 -0.00061 -0.00040 -0.00101 2.06893 R2 2.77457 0.00134 0.00047 0.00333 0.00380 2.77838 R3 2.51928 0.00012 0.00084 -0.00114 -0.00030 2.51898 R4 2.52180 -0.00207 0.00014 -0.00274 -0.00260 2.51920 R5 2.07113 -0.00093 -0.00088 -0.00116 -0.00204 2.06909 R6 2.04121 0.00004 0.00007 0.00010 0.00017 2.04137 R7 2.04123 0.00048 0.00035 0.00063 0.00098 2.04221 R8 2.04206 -0.00044 -0.00021 0.00041 0.00020 2.04226 R9 2.04313 0.00002 -0.00022 -0.00017 -0.00039 2.04274 A1 1.99992 -0.00040 -0.00116 -0.00148 -0.00264 1.99729 A2 2.11722 0.00052 -0.00361 0.00369 0.00008 2.11730 A3 2.16591 -0.00013 0.00472 -0.00208 0.00264 2.16855 A4 2.16884 -0.00050 0.00399 -0.00443 -0.00044 2.16840 A5 1.99990 -0.00033 -0.00127 -0.00158 -0.00286 1.99704 A6 2.11434 0.00082 -0.00277 0.00616 0.00338 2.11772 A7 2.15117 0.00006 -0.00096 0.00031 -0.00067 2.15050 A8 2.15650 -0.00022 0.00092 -0.00169 -0.00079 2.15571 A9 1.97541 0.00017 0.00003 0.00156 0.00157 1.97698 A10 2.15630 -0.00052 -0.00269 -0.00205 -0.00474 2.15157 A11 2.15427 0.00002 0.00181 0.00033 0.00215 2.15641 A12 1.97251 0.00050 0.00090 0.00174 0.00264 1.97515 D1 -2.27753 -0.00009 -0.11215 0.00012 -0.11203 -2.38955 D2 0.84883 0.00003 -0.11516 0.01165 -0.10352 0.74531 D3 0.88146 -0.00025 -0.10981 -0.00864 -0.11844 0.76301 D4 -2.27537 -0.00013 -0.11282 0.00289 -0.10994 -2.38531 D5 -0.00631 0.00022 0.00582 0.00341 0.00923 0.00292 D6 -3.13086 -0.00027 0.00670 -0.01045 -0.00375 -3.13461 D7 3.11676 0.00039 0.00337 0.01268 0.01605 3.13281 D8 -0.00778 -0.00011 0.00425 -0.00118 0.00307 -0.00471 D9 3.12887 0.00014 -0.00274 0.00539 0.00266 3.13153 D10 0.00337 -0.00031 -0.00573 0.00373 -0.00200 0.00137 D11 0.00346 0.00003 0.00043 -0.00678 -0.00635 -0.00289 D12 -3.12204 -0.00042 -0.00256 -0.00844 -0.01101 -3.13305 Item Value Threshold Converged? Maximum Force 0.002075 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.160313 0.001800 NO RMS Displacement 0.062104 0.001200 NO Predicted change in Energy=-4.405598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.113086 1.714559 0.154930 2 1 0 -5.092296 1.572606 0.623593 3 6 0 -3.381648 0.468093 -0.115187 4 6 0 -3.658105 2.931251 -0.144245 5 1 0 -4.213496 3.836165 0.054773 6 1 0 -2.700932 3.111935 -0.612293 7 6 0 -2.079955 0.297049 0.116131 8 1 0 -1.559586 -0.629598 -0.080066 9 1 0 -1.440246 1.065173 0.527537 10 1 0 -3.997769 -0.338386 -0.526067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094829 0.000000 3 C 1.470253 2.166118 0.000000 4 C 1.332986 2.119527 2.478795 0.000000 5 H 2.126341 2.493901 3.473438 1.080249 0.000000 6 H 2.129664 3.100899 2.774958 1.080692 1.804810 7 C 2.478802 3.310403 1.333105 3.081781 4.132929 8 H 3.474285 4.221952 2.127455 4.133708 5.196582 9 H 2.775718 3.688386 2.130408 2.975305 3.948775 10 H 2.166019 2.484270 1.094914 3.309333 4.220283 6 7 8 9 10 6 H 0.000000 7 C 2.973180 0.000000 8 H 3.947785 1.080718 0.000000 9 H 2.660410 1.080970 1.804348 0.000000 10 H 3.686996 2.119955 2.495688 3.101771 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720031 0.543844 -0.149244 2 1 0 -1.090660 1.472467 -0.595274 3 6 0 0.719767 0.544412 0.148455 4 6 0 -1.537538 -0.478719 0.101553 5 1 0 -2.595236 -0.458101 -0.117047 6 1 0 -1.211442 -1.408204 0.546094 7 6 0 1.537610 -0.478479 -0.100531 8 1 0 2.596090 -0.457816 0.116595 9 1 0 1.213397 -1.407344 -0.548408 10 1 0 1.089005 1.472652 0.596640 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5053627 5.6004800 4.6153907 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 70.6114508152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000235 -0.002022 0.000322 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464574240361E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000763998 -0.000440503 0.000724503 2 1 0.000374550 -0.000147438 -0.000256660 3 6 -0.000434062 -0.000397434 -0.000944030 4 6 0.000209684 0.000585679 0.000120842 5 1 -0.000020394 0.000012560 -0.000138466 6 1 0.000161493 0.000018403 -0.000186385 7 6 0.000584917 -0.000381363 0.000385098 8 1 -0.000190972 0.000198472 -0.000016394 9 1 -0.000033454 0.000154571 -0.000039898 10 1 0.000112236 0.000397051 0.000351391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944030 RMS 0.000377841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000728363 RMS 0.000221581 Search for a local minimum. Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -4.18D-05 DEPred=-4.41D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 8.4090D-02 6.7096D-01 Trust test= 9.49D-01 RLast= 2.24D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 -1 0 1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00080 0.01392 0.01716 0.01829 0.02074 Eigenvalues --- 0.04095 0.04725 0.12655 0.14319 0.14711 Eigenvalues --- 0.15975 0.16020 0.16272 0.18928 0.21041 Eigenvalues --- 0.30414 0.35861 0.36417 0.37233 0.37934 Eigenvalues --- 0.40344 0.58981 0.68754 0.73786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-3.38876575D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82068 0.10739 0.07192 Iteration 1 RMS(Cart)= 0.00490107 RMS(Int)= 0.00001513 Iteration 2 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06893 -0.00043 0.00005 -0.00173 -0.00168 2.06724 R2 2.77838 0.00009 -0.00058 0.00133 0.00075 2.77912 R3 2.51898 0.00073 0.00023 0.00077 0.00100 2.51998 R4 2.51920 0.00041 0.00050 -0.00005 0.00044 2.51964 R5 2.06909 -0.00049 0.00018 -0.00193 -0.00175 2.06734 R6 2.04137 0.00000 -0.00002 -0.00011 -0.00013 2.04125 R7 2.04221 0.00023 -0.00010 0.00076 0.00066 2.04287 R8 2.04226 -0.00026 -0.00008 -0.00108 -0.00116 2.04110 R9 2.04274 0.00007 0.00002 -0.00063 -0.00061 2.04213 A1 1.99729 -0.00013 0.00023 -0.00114 -0.00091 1.99638 A2 2.11730 0.00028 -0.00077 0.00283 0.00205 2.11935 A3 2.16855 -0.00015 0.00052 -0.00171 -0.00119 2.16736 A4 2.16840 -0.00012 0.00092 -0.00189 -0.00098 2.16742 A5 1.99704 -0.00010 0.00025 -0.00096 -0.00072 1.99632 A6 2.11772 0.00022 -0.00119 0.00282 0.00162 2.11934 A7 2.15050 0.00007 -0.00008 0.00045 0.00037 2.15087 A8 2.15571 -0.00005 0.00034 -0.00108 -0.00075 2.15496 A9 1.97698 -0.00002 -0.00028 0.00063 0.00036 1.97734 A10 2.15157 -0.00004 0.00028 -0.00090 -0.00062 2.15095 A11 2.15641 -0.00011 0.00000 -0.00087 -0.00087 2.15554 A12 1.97515 0.00014 -0.00028 0.00181 0.00152 1.97668 D1 -2.38955 0.00005 -0.00350 0.01433 0.01082 -2.37873 D2 0.74531 -0.00013 -0.00566 0.00852 0.00287 0.74818 D3 0.76301 0.00014 -0.00186 0.01609 0.01422 0.77724 D4 -2.38531 -0.00004 -0.00402 0.01029 0.00627 -2.37903 D5 0.00292 -0.00006 -0.00043 0.00089 0.00046 0.00338 D6 -3.13461 0.00013 0.00208 0.00184 0.00393 -3.13068 D7 3.13281 -0.00016 -0.00217 -0.00102 -0.00319 3.12962 D8 -0.00471 0.00003 0.00034 -0.00007 0.00027 -0.00444 D9 3.13153 -0.00006 -0.00105 -0.00235 -0.00340 3.12812 D10 0.00137 -0.00016 -0.00085 -0.00792 -0.00878 -0.00741 D11 -0.00289 0.00013 0.00123 0.00386 0.00509 0.00220 D12 -3.13305 0.00003 0.00144 -0.00172 -0.00028 -3.13333 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.013446 0.001800 NO RMS Displacement 0.004904 0.001200 NO Predicted change in Energy=-5.212760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.111851 1.714801 0.157145 2 1 0 -5.088320 1.570266 0.628654 3 6 0 -3.380490 0.469090 -0.118761 4 6 0 -3.658822 2.932113 -0.144818 5 1 0 -4.213956 3.836877 0.055231 6 1 0 -2.704386 3.112298 -0.619408 7 6 0 -2.080024 0.295552 0.118859 8 1 0 -1.560496 -0.630579 -0.078623 9 1 0 -1.441585 1.063111 0.532444 10 1 0 -3.997187 -0.334679 -0.531615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093939 0.000000 3 C 1.470649 2.165156 0.000000 4 C 1.333516 2.120459 2.478836 0.000000 5 H 2.126975 2.496168 3.473749 1.080181 0.000000 6 H 2.130021 3.101397 2.773863 1.081042 1.805257 7 C 2.478720 3.306755 1.333338 3.084409 4.135057 8 H 3.473587 4.217760 2.126796 4.135230 5.197782 9 H 2.774143 3.683087 2.129855 2.977918 3.950640 10 H 2.165157 2.483064 1.093988 3.306968 4.218206 6 7 8 9 10 6 H 0.000000 7 C 2.978074 0.000000 8 H 3.950957 1.080105 0.000000 9 H 2.668445 1.080649 1.804474 0.000000 10 H 3.682485 2.120336 2.496042 3.101152 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719413 0.543123 -0.151908 2 1 0 -1.085948 1.470655 -0.601395 3 6 0 0.719477 0.542956 0.152072 4 6 0 -1.538878 -0.477804 0.101960 5 1 0 -2.596211 -0.457129 -0.118064 6 1 0 -1.214298 -1.404733 0.553736 7 6 0 1.538764 -0.477771 -0.102245 8 1 0 2.596273 -0.456861 0.116534 9 1 0 1.214335 -1.405345 -0.551860 10 1 0 1.086149 1.470390 0.601769 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5257908 5.5924800 4.6154430 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 70.6086302508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000160 0.000108 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464527657435E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086101 0.000149823 -0.000077314 2 1 0.000087272 -0.000035367 0.000017083 3 6 -0.000182090 -0.000135005 0.000026210 4 6 -0.000043408 -0.000099275 0.000063660 5 1 0.000021664 -0.000011110 -0.000036266 6 1 0.000036975 0.000007717 0.000004244 7 6 0.000052328 -0.000095802 -0.000182178 8 1 0.000013938 -0.000043308 0.000004688 9 1 0.000092527 0.000176037 0.000154492 10 1 0.000006895 0.000086289 0.000025381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182178 RMS 0.000088499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238827 RMS 0.000066659 Search for a local minimum. Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -4.66D-06 DEPred=-5.21D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.4142D-01 6.9206D-02 Trust test= 8.94D-01 RLast= 2.31D-02 DXMaxT set to 8.41D-02 ITU= 1 1 0 0 -1 -1 0 1 1 0 -1 -1 0 -1 0 -1 0 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00078 0.01445 0.01794 0.01837 0.02309 Eigenvalues --- 0.04280 0.04807 0.11164 0.13506 0.14729 Eigenvalues --- 0.15960 0.16017 0.16242 0.18698 0.21081 Eigenvalues --- 0.30831 0.35669 0.36417 0.37235 0.38076 Eigenvalues --- 0.40232 0.57849 0.69342 0.75193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-3.00092329D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97862 0.06262 -0.01542 -0.02582 Iteration 1 RMS(Cart)= 0.00142101 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06724 -0.00007 0.00004 -0.00034 -0.00030 2.06695 R2 2.77912 0.00000 0.00010 -0.00001 0.00010 2.77922 R3 2.51998 -0.00010 -0.00010 0.00013 0.00003 2.52001 R4 2.51964 0.00015 -0.00013 0.00042 0.00030 2.51994 R5 2.06734 -0.00008 0.00002 -0.00021 -0.00019 2.06715 R6 2.04125 -0.00003 0.00000 -0.00008 -0.00008 2.04117 R7 2.04287 0.00003 0.00000 0.00015 0.00015 2.04302 R8 2.04110 0.00004 0.00005 -0.00009 -0.00004 2.04106 R9 2.04213 0.00024 0.00001 0.00037 0.00038 2.04251 A1 1.99638 -0.00001 0.00000 -0.00020 -0.00020 1.99618 A2 2.11935 0.00008 0.00023 0.00067 0.00090 2.12025 A3 2.16736 -0.00007 -0.00022 -0.00046 -0.00068 2.16668 A4 2.16742 -0.00008 -0.00030 -0.00033 -0.00063 2.16679 A5 1.99632 -0.00001 -0.00001 -0.00008 -0.00008 1.99624 A6 2.11934 0.00009 0.00031 0.00042 0.00073 2.12007 A7 2.15087 0.00003 0.00004 0.00030 0.00034 2.15121 A8 2.15496 -0.00001 -0.00009 -0.00008 -0.00017 2.15479 A9 1.97734 -0.00002 0.00006 -0.00023 -0.00017 1.97716 A10 2.15095 0.00002 0.00002 0.00032 0.00034 2.15130 A11 2.15554 -0.00006 -0.00003 -0.00061 -0.00064 2.15491 A12 1.97668 0.00003 0.00001 0.00028 0.00029 1.97696 D1 -2.37873 0.00000 0.00362 -0.00352 0.00010 -2.37863 D2 0.74818 0.00003 0.00437 -0.00290 0.00146 0.74964 D3 0.77724 -0.00003 0.00310 -0.00445 -0.00135 0.77589 D4 -2.37903 0.00000 0.00385 -0.00384 0.00001 -2.37902 D5 0.00338 -0.00003 -0.00007 -0.00252 -0.00259 0.00079 D6 -3.13068 -0.00003 -0.00074 -0.00143 -0.00218 -3.13286 D7 3.12962 -0.00001 0.00048 -0.00153 -0.00105 3.12857 D8 -0.00444 0.00000 -0.00020 -0.00044 -0.00064 -0.00508 D9 3.12812 0.00000 0.00039 0.00081 0.00120 3.12932 D10 -0.00741 0.00007 0.00054 0.00190 0.00244 -0.00497 D11 0.00220 -0.00003 -0.00040 0.00016 -0.00025 0.00196 D12 -3.13333 0.00004 -0.00025 0.00124 0.00099 -3.13234 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002941 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-4.707344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.112421 1.714545 0.157248 2 1 0 -5.088279 1.569960 0.629639 3 6 0 -3.381132 0.468724 -0.118618 4 6 0 -3.658344 2.931483 -0.144721 5 1 0 -4.212975 3.836802 0.053984 6 1 0 -2.703241 3.110742 -0.618497 7 6 0 -2.080252 0.296204 0.118360 8 1 0 -1.559680 -0.629188 -0.079710 9 1 0 -1.442967 1.064331 0.533197 10 1 0 -3.997827 -0.334753 -0.531775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093780 0.000000 3 C 1.470700 2.164939 0.000000 4 C 1.333532 2.120870 2.478449 0.000000 5 H 2.127146 2.497220 3.473572 1.080140 0.000000 6 H 2.130009 3.101654 2.773026 1.081120 1.805185 7 C 2.478490 3.306370 1.333495 3.082901 4.133822 8 H 3.473575 4.217871 2.127113 4.133642 5.196433 9 H 2.773104 3.681475 2.129811 2.975521 3.948314 10 H 2.165066 2.483123 1.093887 3.306563 4.217971 6 7 8 9 10 6 H 0.000000 7 C 2.975348 0.000000 8 H 3.947797 1.080083 0.000000 9 H 2.665049 1.080852 1.804795 0.000000 10 H 3.681700 2.120820 2.497122 3.101437 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719525 0.543561 -0.151835 2 1 0 -1.085784 1.470673 -0.602027 3 6 0 0.719473 0.543508 0.151876 4 6 0 -1.538065 -0.478130 0.102031 5 1 0 -2.595679 -0.458210 -0.116503 6 1 0 -1.212236 -1.405186 0.552833 7 6 0 1.538070 -0.478059 -0.102111 8 1 0 2.595503 -0.458446 0.117045 9 1 0 1.212536 -1.404841 -0.553047 10 1 0 1.085940 1.470730 0.601932 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5045746 5.5968759 4.6174504 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 70.6116606291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000050 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523547934E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041369 0.000131355 0.000022368 2 1 -0.000002914 0.000017831 -0.000032611 3 6 0.000056141 -0.000088295 -0.000022014 4 6 -0.000077382 -0.000097089 0.000026415 5 1 0.000015131 -0.000011719 0.000009718 6 1 -0.000005348 0.000002352 -0.000014721 7 6 -0.000134246 -0.000065877 -0.000092030 8 1 -0.000004110 -0.000029963 0.000004591 9 1 0.000076508 0.000100024 0.000069702 10 1 0.000034852 0.000041382 0.000028582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134246 RMS 0.000059256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142946 RMS 0.000039823 Search for a local minimum. Step number 23 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -4.11D-07 DEPred=-4.71D-07 R= 8.73D-01 Trust test= 8.73D-01 RLast= 5.36D-03 DXMaxT set to 8.41D-02 ITU= 0 1 1 0 0 -1 -1 0 1 1 0 -1 -1 0 -1 0 -1 0 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00080 0.01597 0.01835 0.02038 0.02369 Eigenvalues --- 0.04276 0.04642 0.10242 0.13786 0.14729 Eigenvalues --- 0.15984 0.16019 0.16247 0.19214 0.21072 Eigenvalues --- 0.30752 0.34764 0.36430 0.37221 0.38118 Eigenvalues --- 0.41474 0.53758 0.69763 0.76237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.18648123D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82767 0.18324 0.00454 -0.00400 -0.01145 Iteration 1 RMS(Cart)= 0.00187282 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06695 -0.00001 0.00004 -0.00014 -0.00010 2.06685 R2 2.77922 0.00005 0.00003 0.00026 0.00029 2.77951 R3 2.52001 -0.00013 -0.00003 -0.00018 -0.00021 2.51980 R4 2.51994 -0.00006 -0.00009 -0.00005 -0.00014 2.51980 R5 2.06715 -0.00006 0.00001 -0.00016 -0.00015 2.06699 R6 2.04117 -0.00002 0.00001 -0.00005 -0.00003 2.04114 R7 2.04302 0.00000 -0.00001 0.00009 0.00008 2.04310 R8 2.04106 0.00002 0.00000 0.00010 0.00011 2.04117 R9 2.04251 0.00014 -0.00007 0.00039 0.00032 2.04283 A1 1.99618 0.00001 0.00002 -0.00013 -0.00010 1.99607 A2 2.12025 -0.00003 -0.00001 0.00005 0.00003 2.12029 A3 2.16668 0.00003 -0.00001 0.00008 0.00006 2.16674 A4 2.16679 0.00002 -0.00004 -0.00006 -0.00011 2.16669 A5 1.99624 -0.00001 0.00001 -0.00018 -0.00017 1.99607 A6 2.12007 -0.00001 0.00004 0.00024 0.00028 2.12035 A7 2.15121 0.00000 -0.00003 0.00006 0.00003 2.15123 A8 2.15479 0.00000 -0.00002 -0.00002 -0.00004 2.15475 A9 1.97716 0.00000 0.00006 -0.00004 0.00001 1.97718 A10 2.15130 -0.00002 -0.00005 -0.00021 -0.00026 2.15104 A11 2.15491 0.00000 0.00007 -0.00004 0.00004 2.15494 A12 1.97696 0.00001 -0.00002 0.00024 0.00022 1.97718 D1 -2.37863 0.00000 0.00212 0.00075 0.00288 -2.37576 D2 0.74964 -0.00001 0.00204 0.00072 0.00275 0.75239 D3 0.77589 0.00001 0.00223 0.00113 0.00337 0.77926 D4 -2.37902 0.00001 0.00214 0.00110 0.00324 -2.37578 D5 0.00079 0.00002 0.00040 0.00060 0.00100 0.00179 D6 -3.13286 0.00002 0.00014 0.00080 0.00094 -3.13192 D7 3.12857 0.00000 0.00028 0.00019 0.00048 3.12905 D8 -0.00508 0.00001 0.00002 0.00039 0.00041 -0.00467 D9 3.12932 -0.00002 -0.00011 -0.00035 -0.00046 3.12887 D10 -0.00497 0.00001 -0.00035 0.00063 0.00027 -0.00470 D11 0.00196 -0.00001 -0.00001 -0.00030 -0.00032 0.00164 D12 -3.13234 0.00002 -0.00026 0.00067 0.00041 -3.13193 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005276 0.001800 NO RMS Displacement 0.001873 0.001200 NO Predicted change in Energy=-1.114408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.111922 1.714758 0.157727 2 1 0 -5.087015 1.569891 0.631489 3 6 0 -3.380704 0.468941 -0.119166 4 6 0 -3.658861 2.931677 -0.145357 5 1 0 -4.213222 3.836883 0.054516 6 1 0 -2.704812 3.111088 -0.621289 7 6 0 -2.080189 0.295785 0.118923 8 1 0 -1.559932 -0.629756 -0.079593 9 1 0 -1.443073 1.063198 0.535774 10 1 0 -3.997386 -0.333617 -0.533917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093729 0.000000 3 C 1.470853 2.164965 0.000000 4 C 1.333423 2.120749 2.478533 0.000000 5 H 2.127047 2.497131 3.473656 1.080123 0.000000 6 H 2.129921 3.101553 2.773066 1.081160 1.805212 7 C 2.478493 3.305612 1.333420 3.083824 4.134411 8 H 3.473575 4.217156 2.126949 4.134445 5.196999 9 H 2.773122 3.680246 2.129906 2.977392 3.949514 10 H 2.165024 2.483708 1.093806 3.305710 4.217334 6 7 8 9 10 6 H 0.000000 7 C 2.977247 0.000000 8 H 3.949443 1.080140 0.000000 9 H 2.669200 1.081020 1.805112 0.000000 10 H 3.680268 2.120846 2.497056 3.101587 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719427 0.543115 -0.152510 2 1 0 -1.084945 1.469741 -0.604179 3 6 0 0.719451 0.543108 0.152513 4 6 0 -1.538536 -0.477728 0.102359 5 1 0 -2.595850 -0.457958 -0.117552 6 1 0 -1.213501 -1.404007 0.555424 7 6 0 1.538486 -0.477787 -0.102363 8 1 0 2.595834 -0.457827 0.117457 9 1 0 1.213613 -1.404012 -0.555318 10 1 0 1.085008 1.469815 0.604172 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5168151 5.5936255 4.6172629 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 70.6100670983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000054 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522665299E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032872 -0.000035283 -0.000007887 2 1 -0.000015361 0.000006931 0.000007827 3 6 -0.000040203 0.000043730 -0.000005739 4 6 0.000000029 -0.000006665 -0.000005525 5 1 0.000005229 -0.000000250 -0.000004564 6 1 -0.000008992 0.000004708 0.000009779 7 6 -0.000040956 -0.000073425 -0.000018294 8 1 0.000011746 0.000008269 0.000001284 9 1 0.000030843 0.000040661 0.000013694 10 1 0.000024793 0.000011324 0.000009424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073425 RMS 0.000024394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052324 RMS 0.000013994 Search for a local minimum. Step number 24 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -8.83D-08 DEPred=-1.11D-07 R= 7.92D-01 Trust test= 7.92D-01 RLast= 6.41D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 1 0 0 -1 -1 0 1 1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00088 0.01608 0.01825 0.02249 0.02393 Eigenvalues --- 0.04281 0.04834 0.11226 0.13864 0.14823 Eigenvalues --- 0.15865 0.16018 0.16249 0.19109 0.21074 Eigenvalues --- 0.30948 0.33494 0.36525 0.37218 0.37739 Eigenvalues --- 0.42155 0.47506 0.69879 0.75713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.15687533D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85441 0.13032 0.00660 0.00755 0.00112 Iteration 1 RMS(Cart)= 0.00065630 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06685 0.00002 0.00003 0.00000 0.00003 2.06688 R2 2.77951 -0.00003 -0.00005 -0.00005 -0.00010 2.77941 R3 2.51980 0.00000 0.00002 -0.00003 -0.00001 2.51980 R4 2.51980 0.00000 0.00002 0.00000 0.00001 2.51981 R5 2.06699 -0.00003 0.00004 -0.00004 0.00000 2.06699 R6 2.04114 0.00000 0.00001 -0.00002 -0.00001 2.04112 R7 2.04310 -0.00001 -0.00002 -0.00001 -0.00003 2.04307 R8 2.04117 0.00000 -0.00001 -0.00001 -0.00002 2.04115 R9 2.04283 0.00005 -0.00005 0.00018 0.00013 2.04296 A1 1.99607 0.00001 0.00003 0.00004 0.00007 1.99614 A2 2.12029 -0.00001 -0.00004 -0.00005 -0.00009 2.12020 A3 2.16674 0.00000 0.00001 0.00001 0.00002 2.16676 A4 2.16669 0.00001 0.00003 0.00008 0.00011 2.16680 A5 1.99607 0.00001 0.00004 0.00002 0.00005 1.99612 A6 2.12035 -0.00002 -0.00007 -0.00010 -0.00017 2.12018 A7 2.15123 0.00000 -0.00001 0.00004 0.00003 2.15127 A8 2.15475 0.00000 0.00002 0.00003 0.00005 2.15480 A9 1.97718 -0.00001 0.00000 -0.00008 -0.00008 1.97709 A10 2.15104 0.00002 0.00004 0.00012 0.00016 2.15120 A11 2.15494 -0.00001 0.00001 -0.00010 -0.00009 2.15486 A12 1.97718 -0.00001 -0.00005 -0.00002 -0.00007 1.97711 D1 -2.37576 0.00000 -0.00039 -0.00074 -0.00113 -2.37689 D2 0.75239 0.00000 -0.00033 -0.00089 -0.00123 0.75116 D3 0.77926 0.00000 -0.00046 -0.00060 -0.00106 0.77820 D4 -2.37578 0.00000 -0.00040 -0.00075 -0.00115 -2.37693 D5 0.00179 0.00000 -0.00012 0.00005 -0.00007 0.00172 D6 -3.13192 0.00000 -0.00013 -0.00006 -0.00020 -3.13212 D7 3.12905 0.00000 -0.00004 -0.00011 -0.00015 3.12889 D8 -0.00467 -0.00001 -0.00006 -0.00022 -0.00028 -0.00494 D9 3.12887 0.00000 0.00007 0.00000 0.00007 3.12894 D10 -0.00470 -0.00001 0.00000 -0.00009 -0.00009 -0.00479 D11 0.00164 0.00000 0.00001 0.00016 0.00017 0.00180 D12 -3.13193 -0.00001 -0.00006 0.00007 0.00001 -3.13192 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001847 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-1.577467D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.112051 1.714705 0.157586 2 1 0 -5.087475 1.569958 0.630741 3 6 0 -3.380815 0.468892 -0.118987 4 6 0 -3.658740 2.931615 -0.145149 5 1 0 -4.213179 3.836847 0.054355 6 1 0 -2.704333 3.111067 -0.620311 7 6 0 -2.080201 0.295847 0.118679 8 1 0 -1.559856 -0.629676 -0.079641 9 1 0 -1.442947 1.063580 0.534912 10 1 0 -3.997522 -0.333986 -0.533077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093746 0.000000 3 C 1.470799 2.164977 0.000000 4 C 1.333420 2.120707 2.478494 0.000000 5 H 2.127056 2.497078 3.473615 1.080115 0.000000 6 H 2.129934 3.101534 2.773092 1.081146 1.805145 7 C 2.478525 3.305944 1.333427 3.083612 4.134297 8 H 3.473629 4.217479 2.127038 4.134296 5.196913 9 H 2.773167 3.680786 2.129922 2.976874 3.949194 10 H 2.165011 2.483440 1.093806 3.305967 4.217516 6 7 8 9 10 6 H 0.000000 7 C 2.976761 0.000000 8 H 3.949089 1.080131 0.000000 9 H 2.667927 1.081089 1.805120 0.000000 10 H 3.680807 2.120755 2.497049 3.101555 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719468 0.543219 -0.152303 2 1 0 -1.085307 1.470056 -0.603318 3 6 0 0.719444 0.543208 0.152296 4 6 0 -1.538410 -0.477831 0.102253 5 1 0 -2.595809 -0.458022 -0.117212 6 1 0 -1.213173 -1.404422 0.554499 7 6 0 1.538414 -0.477834 -0.102243 8 1 0 2.595810 -0.457949 0.117303 9 1 0 1.213298 -1.404352 -0.554588 10 1 0 1.085304 1.470115 0.603298 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5146935 5.5944521 4.6172063 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 70.6104985423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000016 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522476447E-01 A.U. after 8 cycles NFock= 7 Conv=0.89D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010353 -0.000018671 -0.000004845 2 1 -0.000010148 0.000002540 0.000003368 3 6 -0.000018551 -0.000004402 -0.000000135 4 6 0.000007757 0.000009460 0.000001208 5 1 -0.000000154 0.000001587 -0.000000429 6 1 -0.000004481 0.000001212 -0.000001234 7 6 -0.000015247 -0.000025521 -0.000009506 8 1 0.000001140 0.000004663 0.000001712 9 1 0.000013865 0.000016504 0.000005755 10 1 0.000015467 0.000012627 0.000004106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025521 RMS 0.000010089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022109 RMS 0.000006378 Search for a local minimum. Step number 25 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -1.89D-08 DEPred=-1.58D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.36D-03 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 1 0 0 -1 -1 0 1 1 0 -1 -1 0 -1 0 -1 0 ITU= -1 1 1 1 0 Eigenvalues --- 0.00089 0.01700 0.01862 0.02285 0.02557 Eigenvalues --- 0.04275 0.04891 0.10895 0.12802 0.14740 Eigenvalues --- 0.15804 0.16018 0.16250 0.19288 0.21107 Eigenvalues --- 0.30054 0.31905 0.36386 0.36927 0.37421 Eigenvalues --- 0.40109 0.42359 0.70346 0.78144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.48491200D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26328 -0.23535 -0.03364 0.00431 0.00140 Iteration 1 RMS(Cart)= 0.00015822 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 0.00001 0.00001 0.00003 0.00004 2.06692 R2 2.77941 -0.00001 -0.00002 -0.00001 -0.00003 2.77937 R3 2.51980 0.00001 -0.00001 0.00003 0.00002 2.51982 R4 2.51981 0.00000 0.00000 0.00000 0.00000 2.51981 R5 2.06699 -0.00002 0.00000 -0.00005 -0.00005 2.06695 R6 2.04112 0.00000 0.00000 0.00000 0.00000 2.04112 R7 2.04307 0.00000 -0.00001 -0.00001 -0.00001 2.04306 R8 2.04115 0.00000 0.00000 -0.00001 -0.00001 2.04114 R9 2.04296 0.00002 0.00004 0.00004 0.00009 2.04305 A1 1.99614 0.00000 0.00002 0.00001 0.00003 1.99617 A2 2.12020 -0.00001 -0.00003 -0.00003 -0.00006 2.12014 A3 2.16676 0.00000 0.00001 0.00001 0.00003 2.16679 A4 2.16680 0.00000 0.00003 -0.00001 0.00002 2.16682 A5 1.99612 0.00000 0.00001 0.00003 0.00004 1.99616 A6 2.12018 -0.00001 -0.00004 -0.00001 -0.00005 2.12013 A7 2.15127 0.00000 0.00001 0.00000 0.00001 2.15127 A8 2.15480 0.00000 0.00001 0.00001 0.00002 2.15483 A9 1.97709 0.00000 -0.00002 -0.00001 -0.00003 1.97706 A10 2.15120 0.00000 0.00003 0.00002 0.00005 2.15125 A11 2.15486 0.00000 -0.00002 -0.00001 -0.00003 2.15482 A12 1.97711 0.00000 -0.00002 0.00000 -0.00002 1.97709 D1 -2.37689 0.00000 -0.00023 -0.00011 -0.00034 -2.37723 D2 0.75116 0.00000 -0.00026 0.00002 -0.00024 0.75092 D3 0.77820 0.00000 -0.00020 -0.00013 -0.00033 0.77787 D4 -2.37693 0.00000 -0.00022 -0.00001 -0.00023 -2.37716 D5 0.00172 0.00000 0.00002 -0.00003 -0.00001 0.00171 D6 -3.13212 0.00000 -0.00002 0.00014 0.00012 -3.13200 D7 3.12889 0.00000 -0.00002 0.00000 -0.00002 3.12888 D8 -0.00494 0.00000 -0.00006 0.00016 0.00011 -0.00484 D9 3.12894 0.00000 0.00000 -0.00002 -0.00002 3.12892 D10 -0.00479 0.00000 -0.00002 -0.00001 -0.00003 -0.00482 D11 0.00180 0.00000 0.00003 -0.00015 -0.00012 0.00168 D12 -3.13192 0.00000 0.00001 -0.00014 -0.00014 -3.13206 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-3.233516D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,7) 1.3334 -DE/DX = 0.0 ! ! R5 R(3,10) 1.0938 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0811 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3705 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4784 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1465 -DE/DX = 0.0 ! ! A4 A(1,3,7) 124.1486 -DE/DX = 0.0 ! ! A5 A(1,3,10) 114.3693 -DE/DX = 0.0 ! ! A6 A(7,3,10) 121.4774 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.2585 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4611 -DE/DX = 0.0 ! ! A9 A(5,4,6) 113.2791 -DE/DX = 0.0 ! ! A10 A(3,7,8) 123.2546 -DE/DX = 0.0 ! ! A11 A(3,7,9) 123.4641 -DE/DX = 0.0 ! ! A12 A(8,7,9) 113.2799 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) -136.1858 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) 43.0386 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 44.5875 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) -136.1881 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 0.0984 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -179.4573 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 179.2724 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -0.2832 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) 179.2749 -DE/DX = 0.0 ! ! D10 D(1,3,7,9) -0.2743 -DE/DX = 0.0 ! ! D11 D(10,3,7,8) 0.1034 -DE/DX = 0.0 ! ! D12 D(10,3,7,9) -179.4458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.112051 1.714705 0.157586 2 1 0 -5.087475 1.569958 0.630741 3 6 0 -3.380815 0.468892 -0.118987 4 6 0 -3.658740 2.931615 -0.145149 5 1 0 -4.213179 3.836847 0.054355 6 1 0 -2.704333 3.111067 -0.620311 7 6 0 -2.080201 0.295847 0.118679 8 1 0 -1.559856 -0.629676 -0.079641 9 1 0 -1.442947 1.063580 0.534912 10 1 0 -3.997522 -0.333986 -0.533077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093746 0.000000 3 C 1.470799 2.164977 0.000000 4 C 1.333420 2.120707 2.478494 0.000000 5 H 2.127056 2.497078 3.473615 1.080115 0.000000 6 H 2.129934 3.101534 2.773092 1.081146 1.805145 7 C 2.478525 3.305944 1.333427 3.083612 4.134297 8 H 3.473629 4.217479 2.127038 4.134296 5.196913 9 H 2.773167 3.680786 2.129922 2.976874 3.949194 10 H 2.165011 2.483440 1.093806 3.305967 4.217516 6 7 8 9 10 6 H 0.000000 7 C 2.976761 0.000000 8 H 3.949089 1.080131 0.000000 9 H 2.667927 1.081089 1.805120 0.000000 10 H 3.680807 2.120755 2.497049 3.101555 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719468 0.543219 -0.152303 2 1 0 -1.085307 1.470056 -0.603318 3 6 0 0.719444 0.543208 0.152296 4 6 0 -1.538410 -0.477831 0.102253 5 1 0 -2.595809 -0.458022 -0.117212 6 1 0 -1.213173 -1.404422 0.554499 7 6 0 1.538414 -0.477834 -0.102243 8 1 0 2.595810 -0.457949 0.117303 9 1 0 1.213298 -1.404352 -0.554588 10 1 0 1.085304 1.470115 0.603298 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5146935 5.5944521 4.6172063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331125 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851161 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846218 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.331131 0.000000 0.000000 0.000000 8 H 0.000000 0.851161 0.000000 0.000000 9 H 0.000000 0.000000 0.846223 0.000000 10 H 0.000000 0.000000 0.000000 0.858768 Mulliken charges: 1 1 C -0.112722 2 H 0.141227 3 C -0.112718 4 C -0.331125 5 H 0.148839 6 H 0.153782 7 C -0.331131 8 H 0.148839 9 H 0.153777 10 H 0.141232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028505 3 C 0.028514 4 C -0.028504 7 C -0.028515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1429 Z= 0.0000 Tot= 0.1429 N-N= 7.061049854227D+01 E-N=-1.143414306749D+02 KE=-1.311230917850D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C4H6|MMN115|14-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||exercise1_ reactants_min_opt_trial1_pm6||0,1|C,-4.1120505778,1.7147054685,0.15758 55809|H,-5.0874747468,1.5699582114,0.6307412264|C,-3.3808151018,0.4688 917709,-0.1189873785|C,-3.6587402232,2.9316151729,-0.1451491029|H,-4.2 131786364,3.8368471936,0.0543553018|H,-2.7043325963,3.1110665236,-0.62 03112057|C,-2.080200554,0.2958472648,0.1186790506|H,-1.5598559962,-0.6 296762398,-0.0796410592|H,-1.4429471222,1.0635796073,0.5349115133|H,-3 .9975223254,-0.3339864532,-0.5330774366||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.0464522|RMSD=8.880e-009|RMSF=1.009e-005|Dipole=-0.048259,-0 .0287509,0.0018033|PG=C01 [X(C4H6)]||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 10 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 09:58:39 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" -------------------------------------- exercise1_reactants_min_opt_trial1_pm6 -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.1120505778,1.7147054685,0.1575855809 H,0,-5.0874747468,1.5699582114,0.6307412264 C,0,-3.3808151018,0.4688917709,-0.1189873785 C,0,-3.6587402232,2.9316151729,-0.1451491029 H,0,-4.2131786364,3.8368471936,0.0543553018 H,0,-2.7043325963,3.1110665236,-0.6203112057 C,0,-2.080200554,0.2958472648,0.1186790506 H,0,-1.5598559962,-0.6296762398,-0.0796410592 H,0,-1.4429471222,1.0635796073,0.5349115133 H,0,-3.9975223254,-0.3339864532,-0.5330774366 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(3,10) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3705 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4784 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.1465 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 124.1486 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 114.3693 calculate D2E/DX2 analytically ! ! A6 A(7,3,10) 121.4774 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.2585 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4611 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 113.2791 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 123.2546 calculate D2E/DX2 analytically ! ! A11 A(3,7,9) 123.4641 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 113.2799 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) -136.1858 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) 43.0386 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,7) 44.5875 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) -136.1881 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 0.0984 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -179.4573 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 179.2724 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -0.2832 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) 179.2749 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,9) -0.2743 calculate D2E/DX2 analytically ! ! D11 D(10,3,7,8) 0.1034 calculate D2E/DX2 analytically ! ! D12 D(10,3,7,9) -179.4458 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 -4.112051 1.714705 0.157586 2 1 0 -5.087475 1.569958 0.630741 3 6 0 -3.380815 0.468892 -0.118987 4 6 0 -3.658740 2.931615 -0.145149 5 1 0 -4.213179 3.836847 0.054355 6 1 0 -2.704333 3.111067 -0.620311 7 6 0 -2.080201 0.295847 0.118679 8 1 0 -1.559856 -0.629676 -0.079641 9 1 0 -1.442947 1.063580 0.534912 10 1 0 -3.997522 -0.333986 -0.533077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093746 0.000000 3 C 1.470799 2.164977 0.000000 4 C 1.333420 2.120707 2.478494 0.000000 5 H 2.127056 2.497078 3.473615 1.080115 0.000000 6 H 2.129934 3.101534 2.773092 1.081146 1.805145 7 C 2.478525 3.305944 1.333427 3.083612 4.134297 8 H 3.473629 4.217479 2.127038 4.134296 5.196913 9 H 2.773167 3.680786 2.129922 2.976874 3.949194 10 H 2.165011 2.483440 1.093806 3.305967 4.217516 6 7 8 9 10 6 H 0.000000 7 C 2.976761 0.000000 8 H 3.949089 1.080131 0.000000 9 H 2.667927 1.081089 1.805120 0.000000 10 H 3.680807 2.120755 2.497049 3.101555 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719468 0.543219 -0.152303 2 1 0 -1.085307 1.470056 -0.603318 3 6 0 0.719444 0.543208 0.152296 4 6 0 -1.538410 -0.477831 0.102253 5 1 0 -2.595809 -0.458022 -0.117212 6 1 0 -1.213173 -1.404422 0.554499 7 6 0 1.538414 -0.477834 -0.102243 8 1 0 2.595810 -0.457949 0.117303 9 1 0 1.213298 -1.404352 -0.554588 10 1 0 1.085304 1.470115 0.603298 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5146935 5.5944521 4.6172063 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 70.6104985423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_reactants_min_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522476445E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331125 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851161 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846218 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.331130 0.000000 0.000000 0.000000 8 H 0.000000 0.851161 0.000000 0.000000 9 H 0.000000 0.000000 0.846223 0.000000 10 H 0.000000 0.000000 0.000000 0.858768 Mulliken charges: 1 1 C -0.112722 2 H 0.141227 3 C -0.112718 4 C -0.331125 5 H 0.148839 6 H 0.153782 7 C -0.331130 8 H 0.148839 9 H 0.153777 10 H 0.141232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028505 3 C 0.028514 4 C -0.028504 7 C -0.028515 APT charges: 1 1 C -0.085382 2 H 0.149128 3 C -0.085360 4 C -0.427443 5 H 0.195532 6 H 0.168153 7 C -0.427459 8 H 0.195527 9 H 0.168158 10 H 0.149128 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063747 3 C 0.063768 4 C -0.063758 7 C -0.063774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1429 Z= 0.0000 Tot= 0.1429 N-N= 7.061049854227D+01 E-N=-1.143414306736D+02 KE=-1.311230917872D+01 Exact polarizability: 50.203 0.000 36.603 -3.205 0.000 11.228 Approx polarizability: 30.368 0.000 29.168 -1.595 0.000 7.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7523 -0.6480 -0.2405 0.3893 0.8868 1.8531 Low frequencies --- 77.8880 281.9528 431.3194 Diagonal vibrational polarizability: 1.8278129 2.9979403 5.6195545 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.8879 281.9528 431.3194 Red. masses -- 1.6802 2.2350 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1997 0.7311 7.4214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 2 1 -0.15 0.17 0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 3 6 0.02 0.06 -0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 4 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 0.04 0.02 0.04 5 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 6 1 0.17 -0.18 -0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 7 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 8 1 -0.04 -0.05 -0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 9 1 -0.17 -0.18 0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 10 1 0.15 0.17 -0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 4 5 6 A A A Frequencies -- 601.6898 675.1951 915.3822 Red. masses -- 1.7108 1.3262 1.5078 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8401 0.5695 5.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 2 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 3 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 4 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.12 -0.01 0.03 5 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 6 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 6 0.05 -0.03 -0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 8 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 7 8 9 A A A Frequencies -- 935.3566 972.9898 1038.6850 Red. masses -- 1.1660 1.3853 1.5462 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9954 4.7915 38.7591 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.07 0.05 -0.05 -0.11 -0.07 0.08 0.00 2 1 -0.20 0.19 0.54 -0.05 0.26 0.60 -0.19 -0.08 -0.20 3 6 0.01 0.02 -0.07 -0.05 -0.05 0.11 -0.07 -0.08 0.00 4 6 0.01 0.00 0.03 0.01 0.02 0.02 0.10 -0.03 0.04 5 1 0.06 0.03 -0.23 0.03 -0.02 -0.08 0.12 0.42 -0.20 6 1 -0.15 0.05 0.22 0.00 0.10 0.20 -0.34 -0.20 -0.09 7 6 0.01 0.00 0.03 -0.01 0.02 -0.02 0.10 0.03 0.04 8 1 0.06 -0.03 -0.23 -0.03 -0.02 0.08 0.12 -0.42 -0.20 9 1 -0.15 -0.05 0.21 0.00 0.10 -0.20 -0.34 0.20 -0.09 10 1 -0.20 -0.19 0.54 0.05 0.26 -0.60 -0.19 0.08 -0.20 10 11 12 A A A Frequencies -- 1045.1453 1046.8420 1136.8660 Red. masses -- 1.3422 1.3380 1.6115 Frc consts -- 0.8638 0.8639 1.2271 IR Inten -- 18.1274 134.7622 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 2 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 3 6 -0.01 -0.01 0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 4 6 -0.02 0.04 0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 5 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 6 1 0.09 -0.19 -0.45 0.13 -0.18 -0.47 0.27 0.12 0.00 7 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 8 1 -0.09 -0.18 0.44 0.07 0.21 -0.41 -0.04 -0.04 0.01 9 1 -0.09 -0.20 0.47 0.13 0.17 -0.45 -0.27 0.12 0.00 10 1 -0.02 0.00 0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 13 14 15 A A A Frequencies -- 1259.3617 1285.9524 1328.6368 Red. masses -- 1.1426 1.3860 1.0874 Frc consts -- 1.0677 1.3504 1.1309 IR Inten -- 0.3132 0.2118 10.9206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 2 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 3 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 4 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 5 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 6 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 7 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 8 1 0.00 0.05 0.02 0.01 -0.08 -0.04 0.03 -0.46 -0.18 9 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 10 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 16 17 18 A A A Frequencies -- 1350.5082 1778.4418 1789.4669 Red. masses -- 1.2725 8.4041 9.0930 Frc consts -- 1.3674 15.6610 17.1556 IR Inten -- 24.4802 2.3358 0.9392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 0.38 0.28 -0.05 2 1 0.09 0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 3 6 0.08 0.00 0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 4 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 5 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 6 1 0.42 0.12 0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 7 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 8 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 9 1 -0.42 0.12 -0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 10 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 19 20 21 A A A Frequencies -- 2721.5792 2723.6192 2746.5405 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7144 4.7345 4.8129 IR Inten -- 34.3318 0.0446 73.7912 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 2 1 -0.13 0.33 -0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 3 6 0.01 0.02 0.01 0.00 0.02 0.01 0.02 0.04 0.02 4 6 -0.04 0.03 -0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 5 1 0.39 0.02 0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 6 1 0.11 -0.38 0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 7 6 -0.04 -0.03 -0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 8 1 0.39 -0.02 0.07 0.42 -0.02 0.08 -0.30 0.01 -0.05 9 1 0.11 0.38 0.18 0.11 0.39 0.18 -0.05 -0.22 -0.10 10 1 -0.13 -0.33 -0.16 -0.12 -0.29 -0.14 -0.19 -0.51 -0.25 22 23 24 A A A Frequencies -- 2752.6064 2784.5850 2790.6207 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8381 IR Inten -- 128.2702 140.8103 74.8227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.21 0.53 -0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 3 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.03 0.01 5 1 -0.25 -0.01 -0.05 0.49 -0.01 0.10 0.49 -0.01 0.10 6 1 -0.05 0.20 -0.10 -0.15 0.43 -0.21 -0.15 0.42 -0.21 7 6 -0.03 -0.02 -0.01 -0.03 0.03 0.01 0.03 -0.04 -0.01 8 1 0.24 -0.01 0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 9 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 10 1 0.20 0.52 0.25 -0.01 -0.04 -0.02 0.00 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88412 322.59481 390.87298 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03254 0.26849 0.22159 Rotational constants (GHZ): 21.51469 5.59445 4.61721 Zero-point vibrational energy 206183.7 (Joules/Mol) 49.27910 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.06 405.67 620.57 865.70 971.45 (Kelvin) 1317.03 1345.77 1399.91 1494.43 1503.73 1506.17 1635.69 1811.94 1850.20 1911.61 1943.08 2558.78 2574.64 3915.74 3918.68 3951.65 3960.38 4006.39 4015.08 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.622 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.864 Vibration 1 0.599 1.964 3.943 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249888D-23 -23.602255 -54.346201 Total V=0 0.330774D+13 12.519531 28.827286 Vib (Bot) 0.434610D-35 -35.361900 -81.423784 Vib (Bot) 1 0.264496D+01 0.422419 0.972655 Vib (Bot) 2 0.681189D+00 -0.166732 -0.383915 Vib (Bot) 3 0.403551D+00 -0.394102 -0.907453 Vib (Bot) 4 0.247736D+00 -0.606011 -1.395392 Vib (V=0) 0.575289D+01 0.759886 1.749703 Vib (V=0) 1 0.319180D+01 0.504036 1.160586 Vib (V=0) 2 0.134500D+01 0.128721 0.296391 Vib (V=0) 3 0.114254D+01 0.057870 0.133251 Vib (V=0) 4 0.105801D+01 0.024489 0.056388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566033 10.513679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010353 -0.000018671 -0.000004844 2 1 -0.000010148 0.000002540 0.000003368 3 6 -0.000018551 -0.000004403 -0.000000135 4 6 0.000007757 0.000009460 0.000001208 5 1 -0.000000154 0.000001587 -0.000000429 6 1 -0.000004481 0.000001213 -0.000001233 7 6 -0.000015247 -0.000025521 -0.000009506 8 1 0.000001140 0.000004662 0.000001711 9 1 0.000013865 0.000016504 0.000005755 10 1 0.000015467 0.000012627 0.000004105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025521 RMS 0.000010089 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022109 RMS 0.000006378 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11244 0.13355 0.14014 Eigenvalues --- 0.26894 0.26927 0.27509 0.27646 0.28096 Eigenvalues --- 0.28164 0.42685 0.77720 0.78883 Angle between quadratic step and forces= 65.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011178 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 0.00001 0.00000 0.00004 0.00004 2.06692 R2 2.77941 -0.00001 0.00000 -0.00003 -0.00003 2.77938 R3 2.51980 0.00001 0.00000 0.00002 0.00002 2.51982 R4 2.51981 0.00000 0.00000 0.00000 0.00000 2.51982 R5 2.06699 -0.00002 0.00000 -0.00007 -0.00007 2.06692 R6 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R7 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R8 2.04115 0.00000 0.00000 -0.00002 -0.00002 2.04113 R9 2.04296 0.00002 0.00000 0.00009 0.00009 2.04305 A1 1.99614 0.00000 0.00000 0.00003 0.00003 1.99617 A2 2.12020 -0.00001 0.00000 -0.00006 -0.00006 2.12013 A3 2.16676 0.00000 0.00000 0.00003 0.00003 2.16680 A4 2.16680 0.00000 0.00000 -0.00001 -0.00001 2.16680 A5 1.99612 0.00000 0.00000 0.00005 0.00005 1.99617 A6 2.12018 -0.00001 0.00000 -0.00005 -0.00005 2.12013 A7 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15126 A8 2.15480 0.00000 0.00000 0.00002 0.00002 2.15483 A9 1.97709 0.00000 0.00000 -0.00002 -0.00002 1.97708 A10 2.15120 0.00000 0.00000 0.00006 0.00006 2.15126 A11 2.15486 0.00000 0.00000 -0.00003 -0.00003 2.15483 A12 1.97711 0.00000 0.00000 -0.00003 -0.00003 1.97708 D1 -2.37689 0.00000 0.00000 -0.00021 -0.00021 -2.37710 D2 0.75116 0.00000 0.00000 -0.00015 -0.00015 0.75101 D3 0.77820 0.00000 0.00000 -0.00022 -0.00022 0.77798 D4 -2.37693 0.00000 0.00000 -0.00017 -0.00017 -2.37710 D5 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 D6 -3.13212 0.00000 0.00000 0.00009 0.00009 -3.13203 D7 3.12889 0.00000 0.00000 0.00004 0.00004 3.12893 D8 -0.00494 0.00000 0.00000 0.00010 0.00010 -0.00484 D9 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D10 -0.00479 0.00000 0.00000 -0.00005 -0.00005 -0.00484 D11 0.00180 0.00000 0.00000 -0.00007 -0.00007 0.00174 D12 -3.13192 0.00000 0.00000 -0.00011 -0.00011 -3.13203 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-3.477853D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,7) 1.3334 -DE/DX = 0.0 ! ! R5 R(3,10) 1.0938 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0811 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3705 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4784 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1465 -DE/DX = 0.0 ! ! A4 A(1,3,7) 124.1486 -DE/DX = 0.0 ! ! A5 A(1,3,10) 114.3693 -DE/DX = 0.0 ! ! A6 A(7,3,10) 121.4774 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.2585 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4611 -DE/DX = 0.0 ! ! A9 A(5,4,6) 113.2791 -DE/DX = 0.0 ! ! A10 A(3,7,8) 123.2546 -DE/DX = 0.0 ! ! A11 A(3,7,9) 123.4641 -DE/DX = 0.0 ! ! A12 A(8,7,9) 113.2799 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) -136.1858 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) 43.0386 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 44.5875 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) -136.1881 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 0.0984 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -179.4573 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 179.2724 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -0.2832 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) 179.2749 -DE/DX = 0.0 ! ! D10 D(1,3,7,9) -0.2743 -DE/DX = 0.0 ! ! D11 D(10,3,7,8) 0.1034 -DE/DX = 0.0 ! ! D12 D(10,3,7,9) -179.4458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C4H6|MMN115|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exerc ise1_reactants_min_opt_trial1_pm6||0,1|C,-4.1120505778,1.7147054685,0. 1575855809|H,-5.0874747468,1.5699582114,0.6307412264|C,-3.3808151018,0 .4688917709,-0.1189873785|C,-3.6587402232,2.9316151729,-0.1451491029|H ,-4.2131786364,3.8368471936,0.0543553018|H,-2.7043325963,3.1110665236, -0.6203112057|C,-2.080200554,0.2958472648,0.1186790506|H,-1.5598559962 ,-0.6296762398,-0.0796410592|H,-1.4429471222,1.0635796073,0.5349115133 |H,-3.9975223254,-0.3339864532,-0.5330774366||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0464522|RMSD=1.697e-009|RMSF=1.009e-005|ZeroPoint=0.07 85312|Thermal=0.0834482|Dipole=-0.048259,-0.0287509,0.0018033|DipoleDe 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THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 09:59:12 2017.