Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1712. 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 02-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 1\butadiene_break_symmetry.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; ----------------------------- butadiene symmetry broken PM6 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33351 -0.8658 0.08 H -1.88735 0.0622 0.46 H -1.96874 -1.73969 -0.11 C 0. -0.93515 -0.13 H 0.50391 -1.90708 -0.5 C 0.90948 0.21762 0.13 C 0.53171 1.49837 -0.08 H 1.23379 2.31952 0.11 H 1.97199 -0.04628 0.5 H -0.49969 1.82105 -0.46 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1456 estimate D2E/DX2 ! ! R2 R(1,3) 1.0969 estimate D2E/DX2 ! ! R3 R(1,4) 1.3517 estimate D2E/DX2 ! ! R4 R(4,5) 1.1556 estimate D2E/DX2 ! ! R5 R(4,6) 1.4912 estimate D2E/DX2 ! ! R6 R(6,7) 1.3517 estimate D2E/DX2 ! ! R7 R(6,9) 1.1556 estimate D2E/DX2 ! ! R8 R(7,8) 1.0969 estimate D2E/DX2 ! ! R9 R(7,10) 1.1456 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0144 estimate D2E/DX2 ! ! A2 A(2,1,4) 124.7534 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2315 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.5384 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.3394 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.1068 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.3392 estimate D2E/DX2 ! ! A8 A(4,6,9) 116.1067 estimate D2E/DX2 ! ! A9 A(7,6,9) 121.5387 estimate D2E/DX2 ! ! A10 A(6,7,8) 120.2314 estimate D2E/DX2 ! ! A11 A(6,7,10) 124.7533 estimate D2E/DX2 ! ! A12 A(8,7,10) 115.0147 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.0521 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.5345 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.6477 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1653 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -34.7767 estimate D2E/DX2 ! ! D6 D(1,4,6,9) 146.6302 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 146.6303 estimate D2E/DX2 ! ! D8 D(5,4,6,9) -31.9628 estimate D2E/DX2 ! ! D9 D(4,6,7,8) -179.1653 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.5346 estimate D2E/DX2 ! ! D11 D(9,6,7,8) -0.6478 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 179.0521 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 -1.333511 -0.865796 0.080000 2 1 0 -1.887345 0.062199 0.460000 3 1 0 -1.968735 -1.739686 -0.110000 4 6 0 0.000000 -0.935152 -0.130000 5 1 0 0.503912 -1.907078 -0.500000 6 6 0 0.909482 0.217621 0.130000 7 6 0 0.531710 1.498374 -0.080000 8 1 0 1.233786 2.319521 0.110000 9 1 0 1.971989 -0.046284 0.500000 10 1 0 -0.499692 1.821045 -0.460000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.145560 0.000000 3 H 1.096947 1.891643 0.000000 4 C 1.351726 2.214696 2.126874 0.000000 5 H 2.190158 3.243110 2.508805 1.155624 0.000000 6 C 2.491447 2.820514 3.488952 1.491188 2.252939 7 C 3.015618 2.864616 4.091229 2.491438 3.431366 8 H 4.091229 3.867746 5.175104 3.488943 4.332315 9 H 3.431374 3.861066 4.332322 2.252937 2.572509 10 H 2.864606 2.421884 3.867737 2.820499 3.861052 6 7 8 9 10 6 C 0.000000 7 C 1.351717 0.000000 8 H 2.126865 1.096947 0.000000 9 H 1.155624 2.190153 2.508800 0.000000 10 H 2.214687 1.145560 1.891646 3.243104 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504975 -0.510644 0.092456 2 1 0 1.116334 -1.520243 0.469253 3 1 0 2.586038 -0.468064 -0.088605 4 6 0 0.735220 0.579228 -0.123920 5 1 0 1.189186 1.576844 -0.490176 6 6 0 -0.735228 0.579223 0.123921 7 6 0 -1.504968 -0.510649 -0.092457 8 1 0 -2.586032 -0.468076 0.088604 9 1 0 -1.189198 1.576838 0.490177 10 1 0 -1.116316 -1.520243 -0.469254 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4949449 5.7631344 4.5699408 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9305276551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573403045260E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.00565 -0.91560 -0.77948 -0.65935 -0.60443 Alpha occ. eigenvalues -- -0.53473 -0.51938 -0.45918 -0.43015 -0.41250 Alpha occ. eigenvalues -- -0.34899 Alpha virt. eigenvalues -- 0.01887 0.06835 0.16140 0.18405 0.19478 Alpha virt. eigenvalues -- 0.21343 0.21383 0.21852 0.23026 0.23066 Alpha virt. eigenvalues -- 0.23268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.334793 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838908 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.853699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.118822 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853778 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118823 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.334793 0.000000 0.000000 0.000000 8 H 0.000000 0.853698 0.000000 0.000000 9 H 0.000000 0.000000 0.853778 0.000000 10 H 0.000000 0.000000 0.000000 0.838908 Mulliken charges: 1 1 C -0.334793 2 H 0.161092 3 H 0.146301 4 C -0.118822 5 H 0.146222 6 C -0.118823 7 C -0.334793 8 H 0.146302 9 H 0.146222 10 H 0.161092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027400 4 C 0.027399 6 C 0.027399 7 C -0.027399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1501 Z= 0.0000 Tot= 0.1501 N-N= 6.993052765507D+01 E-N=-1.134674151062D+02 KE=-1.294005066607D+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 0.009449641 0.007181773 0.000939874 2 1 0.017383458 -0.026535373 -0.010876040 3 1 0.002117351 0.009940270 0.002733362 4 6 -0.002091518 -0.001377934 0.003868021 5 1 -0.013477331 0.027751836 0.010114047 6 6 0.000854851 0.002345046 -0.003866649 7 6 -0.004787793 -0.010852823 -0.000941111 8 1 -0.009174771 -0.004371620 -0.002733487 9 1 -0.030125890 0.006649171 -0.010113933 10 1 0.029852003 -0.010730346 0.010875918 ------------------------------------------------------------------- Cartesian Forces: Max 0.030125890 RMS 0.012786222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033507762 RMS 0.014725643 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 --- 0.00883 0.01854 0.01854 0.02727 0.02727 Eigenvalues --- 0.02727 0.02728 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.28210 0.28210 0.29107 0.29107 0.33320 Eigenvalues --- 0.34022 0.34022 0.54656 0.54658 RFO step: Lambda=-2.07535790D-02 EMin= 8.82506889D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05705258 RMS(Int)= 0.00046960 Iteration 2 RMS(Cart)= 0.00088278 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16479 -0.03351 0.00000 -0.10746 -0.10746 2.05734 R2 2.07293 -0.00962 0.00000 -0.02665 -0.02665 2.04628 R3 2.55439 -0.03016 0.00000 -0.05317 -0.05317 2.50122 R4 2.18381 -0.03246 0.00000 -0.10716 -0.10716 2.07665 R5 2.81794 -0.02245 0.00000 -0.06344 -0.06344 2.75450 R6 2.55438 -0.03015 0.00000 -0.05315 -0.05315 2.50123 R7 2.18381 -0.03246 0.00000 -0.10716 -0.10716 2.07665 R8 2.07293 -0.00962 0.00000 -0.02664 -0.02664 2.04628 R9 2.16479 -0.03351 0.00000 -0.10745 -0.10745 2.05734 A1 2.00738 -0.00198 0.00000 -0.01098 -0.01098 1.99640 A2 2.17736 -0.00488 0.00000 -0.02701 -0.02701 2.15035 A3 2.09844 0.00687 0.00000 0.03798 0.03798 2.13642 A4 2.12125 -0.00257 0.00000 -0.00942 -0.00943 2.11182 A5 2.13522 0.00688 0.00000 0.02861 0.02861 2.16383 A6 2.02645 -0.00431 0.00000 -0.01905 -0.01905 2.00739 A7 2.13522 0.00688 0.00000 0.02862 0.02861 2.16383 A8 2.02644 -0.00431 0.00000 -0.01905 -0.01906 2.00739 A9 2.12125 -0.00257 0.00000 -0.00942 -0.00943 2.11182 A10 2.09843 0.00687 0.00000 0.03799 0.03799 2.13642 A11 2.17735 -0.00488 0.00000 -0.02700 -0.02700 2.15035 A12 2.00739 -0.00199 0.00000 -0.01098 -0.01098 1.99640 D1 3.12505 -0.00004 0.00000 -0.00023 -0.00022 3.12482 D2 0.00933 -0.00030 0.00000 -0.00683 -0.00684 0.00249 D3 -0.01131 0.00000 0.00000 0.00062 0.00063 -0.01068 D4 -3.12702 -0.00026 0.00000 -0.00598 -0.00598 -3.13301 D5 -0.60697 0.00003 0.00000 -0.00152 -0.00153 -0.60850 D6 2.55918 -0.00023 0.00000 -0.00787 -0.00787 2.55131 D7 2.55918 -0.00023 0.00000 -0.00787 -0.00787 2.55131 D8 -0.55786 -0.00050 0.00000 -0.01422 -0.01421 -0.57206 D9 -3.12703 -0.00026 0.00000 -0.00598 -0.00598 -3.13301 D10 0.00933 -0.00030 0.00000 -0.00683 -0.00684 0.00249 D11 -0.01131 0.00000 0.00000 0.00062 0.00063 -0.01068 D12 3.12505 -0.00004 0.00000 -0.00023 -0.00023 3.12482 Item Value Threshold Converged? Maximum Force 0.033508 0.000450 NO RMS Force 0.014726 0.000300 NO Maximum Displacement 0.164298 0.001800 NO RMS Displacement 0.057029 0.001200 NO Predicted change in Energy=-1.104901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317883 -0.874429 0.079756 2 1 0 -1.843016 0.006809 0.444332 3 1 0 -1.954758 -1.731154 -0.101814 4 6 0 -0.010071 -0.907423 -0.121325 5 1 0 0.485141 -1.822177 -0.475732 6 6 0 0.880167 0.220958 0.121326 7 6 0 0.543739 1.485190 -0.079756 8 1 0 1.228739 2.303949 0.101813 9 1 0 1.885046 -0.047793 0.475734 10 1 0 -0.435508 1.790835 -0.444333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088696 0.000000 3 H 1.082847 1.825179 0.000000 4 C 1.323591 2.124964 2.112042 0.000000 5 H 2.111324 3.100326 2.470063 1.098915 0.000000 6 C 2.456221 2.750621 3.449251 1.457617 2.164930 7 C 3.009797 2.856025 4.072818 2.456223 3.331502 8 H 4.072819 3.850954 5.143751 3.449254 4.232187 9 H 3.331498 3.728594 4.232182 2.164928 2.452236 10 H 2.856025 2.439990 3.850954 2.750623 3.728597 6 7 8 9 10 6 C 0.000000 7 C 1.323593 0.000000 8 H 2.112045 1.082847 0.000000 9 H 1.098915 2.111329 2.470070 0.000000 10 H 2.124967 1.088697 1.825180 3.100330 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502461 -0.490544 0.085609 2 1 0 1.134461 -1.448647 0.448756 3 1 0 2.570235 -0.459896 -0.091802 4 6 0 0.719107 0.556632 -0.118525 5 1 0 1.131912 1.512005 -0.471328 6 6 0 -0.719105 0.556634 0.118525 7 6 0 -1.502463 -0.490543 -0.085609 8 1 0 -2.570238 -0.459894 0.091802 9 1 0 -1.131904 1.512010 0.471327 10 1 0 -1.134465 -1.448648 -0.448755 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1944474 5.8449586 4.6991069 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 70.8920679768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_break_symmetry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 -0.001793 0.000002 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471933891761E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.016527725 0.000404111 0.002571314 2 1 0.000273293 -0.003704106 -0.001156081 3 1 -0.001260734 0.001785159 0.000802367 4 6 0.010276983 -0.009599840 -0.003259008 5 1 -0.000180354 0.001712069 0.000216732 6 6 0.011727288 -0.007757649 0.003258422 7 6 -0.004238154 0.015976512 -0.002570728 8 1 -0.002029751 0.000810171 -0.000802399 9 1 -0.001707289 -0.000222370 -0.000216852 10 1 0.003666443 0.000595943 0.001156233 ------------------------------------------------------------------- Cartesian Forces: Max 0.016527725 RMS 0.005841264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017605492 RMS 0.005063181 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-02 DEPred=-1.10D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6355D-01 Trust test= 9.18D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01857 0.01857 0.02727 0.02727 Eigenvalues --- 0.02728 0.02728 0.15523 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16106 0.21067 0.22000 Eigenvalues --- 0.25595 0.28210 0.28646 0.29107 0.33901 Eigenvalues --- 0.34022 0.35576 0.54657 0.69120 RFO step: Lambda=-1.76056785D-03 EMin= 8.82199285D-03 Quartic linear search produced a step of -0.04463. Iteration 1 RMS(Cart)= 0.03726225 RMS(Int)= 0.00024965 Iteration 2 RMS(Cart)= 0.00033140 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05734 -0.00352 0.00480 -0.02550 -0.02071 2.03663 R2 2.04628 -0.00081 0.00119 -0.00570 -0.00452 2.04177 R3 2.50122 0.01761 0.00237 0.02386 0.02624 2.52746 R4 2.07665 -0.00158 0.00478 -0.01932 -0.01454 2.06211 R5 2.75450 0.01195 0.00283 0.02581 0.02864 2.78314 R6 2.50123 0.01760 0.00237 0.02386 0.02623 2.52746 R7 2.07665 -0.00158 0.00478 -0.01933 -0.01454 2.06211 R8 2.04628 -0.00081 0.00119 -0.00571 -0.00452 2.04177 R9 2.05734 -0.00352 0.00480 -0.02551 -0.02071 2.03663 A1 1.99640 -0.00263 0.00049 -0.01700 -0.01651 1.97989 A2 2.15035 0.00079 0.00121 0.00096 0.00217 2.15252 A3 2.13642 0.00184 -0.00170 0.01602 0.01433 2.15075 A4 2.11182 -0.00087 0.00042 -0.00390 -0.00348 2.10834 A5 2.16383 0.00308 -0.00128 0.01708 0.01580 2.17964 A6 2.00739 -0.00221 0.00085 -0.01312 -0.01227 1.99512 A7 2.16383 0.00308 -0.00128 0.01708 0.01580 2.17964 A8 2.00739 -0.00221 0.00085 -0.01312 -0.01227 1.99512 A9 2.11182 -0.00087 0.00042 -0.00390 -0.00348 2.10834 A10 2.13642 0.00184 -0.00170 0.01602 0.01433 2.15075 A11 2.15035 0.00079 0.00121 0.00096 0.00217 2.15252 A12 1.99640 -0.00263 0.00049 -0.01700 -0.01651 1.97989 D1 3.12482 -0.00004 0.00001 -0.00084 -0.00083 3.12399 D2 0.00249 -0.00010 0.00031 -0.00515 -0.00485 -0.00235 D3 -0.01068 0.00006 -0.00003 0.00270 0.00268 -0.00800 D4 -3.13301 0.00000 0.00027 -0.00160 -0.00134 -3.13435 D5 -0.60850 -0.00021 0.00007 -0.02297 -0.02291 -0.63141 D6 2.55131 -0.00027 0.00035 -0.02711 -0.02676 2.52455 D7 2.55131 -0.00027 0.00035 -0.02711 -0.02676 2.52455 D8 -0.57206 -0.00034 0.00063 -0.03125 -0.03061 -0.60268 D9 -3.13301 0.00000 0.00027 -0.00160 -0.00134 -3.13435 D10 0.00249 -0.00010 0.00031 -0.00515 -0.00485 -0.00235 D11 -0.01068 0.00006 -0.00003 0.00270 0.00268 -0.00800 D12 3.12482 -0.00004 0.00001 -0.00084 -0.00083 3.12399 Item Value Threshold Converged? Maximum Force 0.017605 0.000450 NO RMS Force 0.005063 0.000300 NO Maximum Displacement 0.096643 0.001800 NO RMS Displacement 0.037267 0.001200 NO Predicted change in Energy=-9.017463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338198 -0.902031 0.086542 2 1 0 -1.872399 -0.044332 0.461376 3 1 0 -1.972607 -1.757306 -0.096265 4 6 0 -0.017165 -0.911402 -0.122318 5 1 0 0.484342 -1.808918 -0.487992 6 6 0 0.882386 0.228783 0.122318 7 6 0 0.565858 1.511368 -0.086542 8 1 0 1.250020 2.327390 0.096265 9 1 0 1.871966 -0.050096 0.487992 10 1 0 -0.392607 1.831309 -0.461377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077738 0.000000 3 H 1.080457 1.804240 0.000000 4 C 1.337475 2.129413 2.130724 0.000000 5 H 2.115227 3.093426 2.488516 1.091220 0.000000 6 C 2.492191 2.788977 3.484726 1.472773 2.164057 7 C 3.078942 2.943724 4.138614 2.492190 3.345460 8 H 4.138614 3.938003 5.206451 3.484725 4.246959 9 H 3.345461 3.744464 4.246959 2.164057 2.443665 10 H 2.943723 2.561110 3.938002 2.788975 3.744462 6 7 8 9 10 6 C 0.000000 7 C 1.337474 0.000000 8 H 2.130723 1.080457 0.000000 9 H 1.091220 2.115226 2.488515 0.000000 10 H 2.129412 1.077737 1.804240 3.093425 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537100 -0.488743 0.085412 2 1 0 1.194891 -1.439386 0.460498 3 1 0 2.601374 -0.457056 -0.098178 4 6 0 0.726066 0.554181 -0.122852 5 1 0 1.119791 1.503818 -0.488816 6 6 0 -0.726067 0.554180 0.122852 7 6 0 -1.537099 -0.488743 -0.085412 8 1 0 -2.601373 -0.457057 0.098178 9 1 0 -1.119792 1.503817 0.488816 10 1 0 -1.194889 -1.439385 -0.460498 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3142854 5.6235894 4.5672541 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 70.5644089722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_break_symmetry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001602 -0.000001 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465780392197E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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 0.005508792 0.000020034 -0.000711884 2 1 -0.000994191 0.001185965 0.000399390 3 1 0.000367068 0.000184525 0.000091276 4 6 -0.003547728 0.002341469 0.000844971 5 1 0.000902134 -0.000897821 -0.000674409 6 6 -0.003102637 0.002904168 -0.000844783 7 6 0.001262196 -0.005361076 0.000711703 8 1 -0.000094027 -0.000399813 -0.000091285 9 1 0.001083246 -0.000668496 0.000674454 10 1 -0.001384852 0.000691047 -0.000399432 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508792 RMS 0.001904952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004846461 RMS 0.001553183 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= -6.15D-04 DEPred=-9.02D-04 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 8.4853D-01 2.7280D-01 Trust test= 6.82D-01 RLast= 9.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00876 0.01859 0.01860 0.02727 0.02727 Eigenvalues --- 0.02728 0.02731 0.15162 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16134 0.22000 0.22732 Eigenvalues --- 0.27428 0.28210 0.28619 0.29107 0.33804 Eigenvalues --- 0.34022 0.36025 0.54657 0.79153 RFO step: Lambda=-2.82135602D-05 EMin= 8.75694955D-03 Quartic linear search produced a step of -0.23686. Iteration 1 RMS(Cart)= 0.01037520 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03663 0.00158 0.00491 0.00106 0.00597 2.04260 R2 2.04177 -0.00038 0.00107 -0.00143 -0.00036 2.04141 R3 2.52746 -0.00485 -0.00621 0.00067 -0.00554 2.52192 R4 2.06211 0.00138 0.00344 0.00215 0.00559 2.06770 R5 2.78314 -0.00355 -0.00678 0.00007 -0.00672 2.77642 R6 2.52746 -0.00485 -0.00621 0.00067 -0.00554 2.52192 R7 2.06211 0.00138 0.00344 0.00215 0.00560 2.06770 R8 2.04177 -0.00038 0.00107 -0.00143 -0.00036 2.04141 R9 2.03663 0.00158 0.00491 0.00106 0.00597 2.04260 A1 1.97989 -0.00004 0.00391 -0.00386 0.00005 1.97994 A2 2.15252 0.00042 -0.00051 0.00298 0.00247 2.15499 A3 2.15075 -0.00038 -0.00339 0.00088 -0.00251 2.14824 A4 2.10834 0.00125 0.00082 0.00406 0.00489 2.11323 A5 2.17964 -0.00180 -0.00374 -0.00289 -0.00664 2.17300 A6 1.99512 0.00055 0.00291 -0.00115 0.00176 1.99688 A7 2.17964 -0.00180 -0.00374 -0.00289 -0.00664 2.17300 A8 1.99512 0.00055 0.00291 -0.00115 0.00176 1.99688 A9 2.10834 0.00125 0.00082 0.00406 0.00489 2.11323 A10 2.15075 -0.00038 -0.00339 0.00088 -0.00251 2.14824 A11 2.15252 0.00042 -0.00051 0.00298 0.00247 2.15499 A12 1.97989 -0.00004 0.00391 -0.00386 0.00005 1.97994 D1 3.12399 0.00014 0.00020 0.00402 0.00421 3.12821 D2 -0.00235 0.00011 0.00115 0.00201 0.00316 0.00080 D3 -0.00800 0.00009 -0.00063 0.00313 0.00249 -0.00551 D4 -3.13435 0.00005 0.00032 0.00112 0.00143 -3.13291 D5 -0.63141 -0.00004 0.00543 -0.00626 -0.00083 -0.63224 D6 2.52455 -0.00007 0.00634 -0.00819 -0.00185 2.52270 D7 2.52455 -0.00007 0.00634 -0.00819 -0.00185 2.52269 D8 -0.60268 -0.00011 0.00725 -0.01013 -0.00288 -0.60555 D9 -3.13435 0.00005 0.00032 0.00112 0.00143 -3.13291 D10 -0.00235 0.00011 0.00115 0.00201 0.00316 0.00080 D11 -0.00800 0.00009 -0.00063 0.00313 0.00249 -0.00551 D12 3.12399 0.00014 0.00020 0.00402 0.00421 3.12821 Item Value Threshold Converged? Maximum Force 0.004846 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.024603 0.001800 NO RMS Displacement 0.010374 0.001200 NO Predicted change in Energy=-7.762971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331938 -0.893990 0.086329 2 1 0 -1.864691 -0.031313 0.460896 3 1 0 -1.969344 -1.746866 -0.096136 4 6 0 -0.014115 -0.911245 -0.123555 5 1 0 0.487350 -1.811060 -0.492469 6 6 0 0.882943 0.225781 0.123556 7 6 0 0.559493 1.503409 -0.086329 8 1 0 1.240626 2.321787 0.096136 9 1 0 1.874749 -0.052524 0.492470 10 1 0 -0.403476 1.820785 -0.460897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080897 0.000000 3 H 1.080268 1.806754 0.000000 4 C 1.334543 2.130844 2.126484 0.000000 5 H 2.117978 3.099759 2.489286 1.094181 0.000000 6 C 2.482129 2.780178 3.474930 1.469219 2.164417 7 C 3.058568 2.920873 4.118179 2.482129 3.340038 8 H 4.118179 3.913199 5.186021 3.474930 4.241969 9 H 3.340038 3.739634 4.241969 2.164416 2.446922 10 H 2.920873 2.532809 3.913199 2.780178 3.739634 6 7 8 9 10 6 C 0.000000 7 C 1.334543 0.000000 8 H 2.126484 1.080268 0.000000 9 H 1.094181 2.117979 2.489287 0.000000 10 H 2.130844 1.080897 1.806754 3.099759 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526846 -0.489553 0.086328 2 1 0 1.179557 -1.442143 0.460896 3 1 0 2.591228 -0.461705 -0.096136 4 6 0 0.724144 0.555734 -0.123555 5 1 0 1.119969 1.506763 -0.492469 6 6 0 -0.724145 0.555734 0.123556 7 6 0 -1.526846 -0.489553 -0.086329 8 1 0 -2.591228 -0.461705 0.096136 9 1 0 -1.119969 1.506763 0.492470 10 1 0 -1.179557 -1.442143 -0.460897 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2089652 5.6858839 4.6045837 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 70.6409445128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_break_symmetry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000313 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464945238659E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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 0.000823099 0.000031186 -0.000044173 2 1 -0.000171498 -0.000088449 -0.000000240 3 1 -0.000116217 0.000155875 0.000117496 4 6 -0.000706034 -0.000399495 -0.000155260 5 1 0.000031605 0.000124657 -0.000106758 6 6 0.000224235 0.000779511 0.000155252 7 6 0.000161205 -0.000807719 0.000044165 8 1 -0.000178651 0.000076752 -0.000117498 9 1 -0.000113873 -0.000059705 0.000106766 10 1 0.000046129 0.000187385 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823099 RMS 0.000314035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515907 RMS 0.000180825 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.35D-05 DEPred=-7.76D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6765D-02 Trust test= 1.08D+00 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00856 0.01862 0.01865 0.02709 0.02727 Eigenvalues --- 0.02728 0.02737 0.14859 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16187 0.21701 0.22000 Eigenvalues --- 0.27742 0.28210 0.28657 0.29107 0.33700 Eigenvalues --- 0.34022 0.37327 0.54657 0.74877 RFO step: Lambda=-1.13287406D-05 EMin= 8.56213123D-03 Quartic linear search produced a step of 0.06329. Iteration 1 RMS(Cart)= 0.00811087 RMS(Int)= 0.00002943 Iteration 2 RMS(Cart)= 0.00004875 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04260 0.00001 0.00038 -0.00022 0.00016 2.04275 R2 2.04141 -0.00007 -0.00002 -0.00031 -0.00033 2.04108 R3 2.52192 -0.00052 -0.00035 -0.00070 -0.00105 2.52087 R4 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R5 2.77642 0.00025 -0.00043 0.00119 0.00076 2.77719 R6 2.52192 -0.00052 -0.00035 -0.00070 -0.00105 2.52087 R7 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R8 2.04141 -0.00007 -0.00002 -0.00031 -0.00033 2.04108 R9 2.04260 0.00001 0.00038 -0.00022 0.00016 2.04275 A1 1.97994 -0.00027 0.00000 -0.00209 -0.00209 1.97785 A2 2.15499 0.00012 0.00016 0.00085 0.00101 2.15599 A3 2.14824 0.00015 -0.00016 0.00123 0.00107 2.14931 A4 2.11323 0.00020 0.00031 0.00110 0.00141 2.11463 A5 2.17300 -0.00022 -0.00042 -0.00089 -0.00131 2.17169 A6 1.99688 0.00002 0.00011 -0.00022 -0.00011 1.99678 A7 2.17300 -0.00022 -0.00042 -0.00089 -0.00131 2.17169 A8 1.99688 0.00002 0.00011 -0.00022 -0.00010 1.99678 A9 2.11323 0.00020 0.00031 0.00110 0.00141 2.11463 A10 2.14824 0.00015 -0.00016 0.00123 0.00107 2.14931 A11 2.15499 0.00012 0.00016 0.00085 0.00101 2.15599 A12 1.97994 -0.00027 0.00000 -0.00209 -0.00209 1.97785 D1 3.12821 -0.00001 0.00027 -0.00057 -0.00030 3.12791 D2 0.00080 0.00001 0.00020 0.00039 0.00059 0.00140 D3 -0.00551 0.00003 0.00016 0.00104 0.00120 -0.00431 D4 -3.13291 0.00005 0.00009 0.00200 0.00209 -3.13082 D5 -0.63224 -0.00014 -0.00005 -0.01594 -0.01599 -0.64823 D6 2.52270 -0.00012 -0.00012 -0.01505 -0.01516 2.50753 D7 2.52269 -0.00012 -0.00012 -0.01505 -0.01516 2.50753 D8 -0.60555 -0.00011 -0.00018 -0.01415 -0.01433 -0.61989 D9 -3.13291 0.00005 0.00009 0.00200 0.00209 -3.13082 D10 0.00080 0.00001 0.00020 0.00039 0.00059 0.00140 D11 -0.00551 0.00003 0.00016 0.00104 0.00120 -0.00431 D12 3.12821 -0.00001 0.00027 -0.00057 -0.00030 3.12791 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.021361 0.001800 NO RMS Displacement 0.008114 0.001200 NO Predicted change in Energy=-5.991160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331147 -0.894963 0.088747 2 1 0 -1.863523 -0.035669 0.471769 3 1 0 -1.969725 -1.746316 -0.095687 4 6 0 -0.014736 -0.910358 -0.126548 5 1 0 0.486792 -1.806661 -0.503773 6 6 0 0.881936 0.226178 0.126548 7 6 0 0.560624 1.502866 -0.088747 8 1 0 1.240002 2.322030 0.095687 9 1 0 1.870342 -0.053005 0.503774 10 1 0 -0.398968 1.820662 -0.471770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080979 0.000000 3 H 1.080093 1.805435 0.000000 4 C 1.333989 2.130980 2.126443 0.000000 5 H 2.118296 3.100335 2.490915 1.094161 0.000000 6 C 2.481153 2.779439 3.474491 1.469623 2.164689 7 C 3.059393 2.925364 4.118240 2.481153 3.336266 8 H 4.118239 3.915616 5.185596 3.474491 4.239430 9 H 3.336266 3.734042 4.239430 2.164689 2.450442 10 H 2.925364 2.545811 3.915616 2.779439 3.734042 6 7 8 9 10 6 C 0.000000 7 C 1.333989 0.000000 8 H 2.126443 1.080093 0.000000 9 H 1.094161 2.118296 2.490915 0.000000 10 H 2.130980 1.080979 1.805435 3.100335 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527156 -0.488392 0.088113 2 1 0 1.182449 -1.438590 0.471278 3 1 0 2.590992 -0.462407 -0.096763 4 6 0 0.723780 0.554635 -0.126849 5 1 0 1.116652 1.503538 -0.504237 6 6 0 -0.723780 0.554635 0.126849 7 6 0 -1.527157 -0.488392 -0.088113 8 1 0 -2.590992 -0.462407 0.096764 9 1 0 -1.116652 1.503538 0.504237 10 1 0 -1.182449 -1.438590 -0.471278 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2311850 5.6809542 4.6083145 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 70.6437225245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_break_symmetry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464844826649E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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 0.000134206 -0.000004059 0.000148778 2 1 -0.000062768 -0.000014750 -0.000022297 3 1 -0.000116689 0.000020429 0.000005914 4 6 -0.000064339 -0.000276616 -0.000089334 5 1 -0.000003526 0.000131623 -0.000109008 6 6 0.000254033 0.000126989 0.000089331 7 6 0.000035185 -0.000129631 -0.000148759 8 1 -0.000047019 0.000108731 -0.000005922 9 1 -0.000128829 -0.000027191 0.000109001 10 1 -0.000000254 0.000064475 0.000022296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276616 RMS 0.000108550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191251 RMS 0.000078366 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.00D-05 DEPred=-5.99D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2817D-02 Trust test= 1.68D+00 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00208 0.01863 0.01922 0.02716 0.02727 Eigenvalues --- 0.02728 0.02970 0.14405 0.15999 0.16000 Eigenvalues --- 0.16000 0.16179 0.16474 0.21780 0.22000 Eigenvalues --- 0.27806 0.28210 0.28752 0.29107 0.34022 Eigenvalues --- 0.34451 0.37486 0.54657 0.90939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.76313159D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.13061 -2.13061 Iteration 1 RMS(Cart)= 0.03186184 RMS(Int)= 0.00044699 Iteration 2 RMS(Cart)= 0.00066114 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04275 0.00001 0.00033 0.00032 0.00065 2.04340 R2 2.04108 0.00005 -0.00070 0.00040 -0.00030 2.04078 R3 2.52087 0.00007 -0.00223 0.00038 -0.00185 2.51902 R4 2.06766 -0.00007 -0.00008 -0.00035 -0.00043 2.06723 R5 2.77719 0.00019 0.00163 0.00016 0.00179 2.77898 R6 2.52087 0.00007 -0.00223 0.00038 -0.00185 2.51902 R7 2.06766 -0.00007 -0.00008 -0.00035 -0.00043 2.06723 R8 2.04108 0.00005 -0.00070 0.00040 -0.00030 2.04078 R9 2.04275 0.00001 0.00033 0.00032 0.00065 2.04340 A1 1.97785 -0.00011 -0.00445 -0.00104 -0.00549 1.97236 A2 2.15599 0.00001 0.00215 -0.00002 0.00213 2.15812 A3 2.14931 0.00010 0.00229 0.00109 0.00338 2.15269 A4 2.11463 0.00010 0.00300 0.00160 0.00460 2.11924 A5 2.17169 -0.00009 -0.00280 -0.00115 -0.00395 2.16774 A6 1.99678 -0.00001 -0.00022 -0.00041 -0.00064 1.99614 A7 2.17169 -0.00009 -0.00280 -0.00115 -0.00395 2.16774 A8 1.99678 -0.00001 -0.00022 -0.00041 -0.00064 1.99614 A9 2.11463 0.00010 0.00300 0.00160 0.00460 2.11924 A10 2.14931 0.00010 0.00229 0.00109 0.00338 2.15269 A11 2.15599 0.00001 0.00215 -0.00002 0.00213 2.15812 A12 1.97785 -0.00011 -0.00445 -0.00104 -0.00549 1.97236 D1 3.12791 0.00003 -0.00064 0.00481 0.00416 3.13207 D2 0.00140 0.00001 0.00126 0.00122 0.00248 0.00387 D3 -0.00431 -0.00001 0.00255 -0.00080 0.00175 -0.00256 D4 -3.13082 -0.00002 0.00446 -0.00439 0.00007 -3.13075 D5 -0.64823 -0.00010 -0.03407 -0.02585 -0.05992 -0.70815 D6 2.50753 -0.00012 -0.03231 -0.02923 -0.06154 2.44599 D7 2.50753 -0.00012 -0.03231 -0.02924 -0.06154 2.44599 D8 -0.61989 -0.00013 -0.03054 -0.03263 -0.06317 -0.68305 D9 -3.13082 -0.00002 0.00446 -0.00439 0.00007 -3.13075 D10 0.00140 0.00001 0.00126 0.00122 0.00248 0.00387 D11 -0.00431 -0.00001 0.00256 -0.00080 0.00175 -0.00256 D12 3.12791 0.00003 -0.00064 0.00481 0.00416 3.13207 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.083149 0.001800 NO RMS Displacement 0.031898 0.001200 NO Predicted change in Energy=-1.637374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328718 -0.900176 0.100649 2 1 0 -1.858541 -0.053106 0.514189 3 1 0 -1.971739 -1.745255 -0.095870 4 6 0 -0.016938 -0.907002 -0.136196 5 1 0 0.483723 -1.788269 -0.547773 6 6 0 0.878159 0.227538 0.136197 7 6 0 0.566259 1.501717 -0.100649 8 1 0 1.238501 2.323742 0.095870 9 1 0 1.851740 -0.054300 0.547774 10 1 0 -0.380850 1.819875 -0.514189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081322 0.000000 3 H 1.079932 1.802319 0.000000 4 C 1.333007 2.131582 2.127332 0.000000 5 H 2.119929 3.102379 2.497071 1.093932 0.000000 6 C 2.478569 2.776898 3.473857 1.470570 2.164918 7 C 3.066031 2.945361 4.121199 2.478570 3.321255 8 H 4.121199 3.926330 5.186438 3.473857 4.229964 9 H 3.321255 3.710433 4.229964 2.164919 2.465430 10 H 2.945362 2.597919 3.926330 2.776899 3.710433 6 7 8 9 10 6 C 0.000000 7 C 1.333007 0.000000 8 H 2.127332 1.079932 0.000000 9 H 1.093932 2.119929 2.497070 0.000000 10 H 2.131582 1.081322 1.802319 3.102379 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530062 -0.483698 0.095113 2 1 0 1.194709 -1.424322 0.509869 3 1 0 2.591082 -0.465089 -0.105247 4 6 0 0.722064 0.550384 -0.138811 5 1 0 1.102334 1.489293 -0.551767 6 6 0 -0.722064 0.550384 0.138811 7 6 0 -1.530062 -0.483698 -0.095113 8 1 0 -2.591082 -0.465088 0.105247 9 1 0 -1.102334 1.489293 0.551766 10 1 0 -1.194709 -1.424322 -0.509869 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3189732 5.6531663 4.6182513 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 70.6396668704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_break_symmetry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000608 0.000000 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464653417651E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 -0.001137579 -0.000012438 0.000184236 2 1 0.000294441 0.000064359 0.000035935 3 1 0.000077797 -0.000264288 -0.000085564 4 6 0.000774875 0.000082949 -0.000174721 5 1 -0.000098378 0.000016801 0.000007481 6 6 0.000099651 -0.000772668 0.000174687 7 6 -0.000252585 0.001109086 -0.000184261 8 1 0.000275143 -0.000014157 0.000085596 9 1 -0.000039264 0.000091713 -0.000007467 10 1 0.000005897 -0.000301356 -0.000035922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137579 RMS 0.000378684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775982 RMS 0.000239020 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.91D-05 DEPred=-1.64D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7213D-01 Trust test= 1.17D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.01865 0.01950 0.02727 0.02728 Eigenvalues --- 0.02747 0.03043 0.15614 0.15999 0.16000 Eigenvalues --- 0.16000 0.16161 0.18519 0.22000 0.22495 Eigenvalues --- 0.27779 0.28210 0.28776 0.29107 0.34022 Eigenvalues --- 0.35070 0.39051 0.54657 0.81357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.80517281D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15065 0.00520 -0.15585 Iteration 1 RMS(Cart)= 0.01717858 RMS(Int)= 0.00012242 Iteration 2 RMS(Cart)= 0.00018912 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 R2 2.04078 0.00018 -0.00010 0.00028 0.00018 2.04096 R3 2.51902 0.00078 -0.00044 0.00064 0.00019 2.51921 R4 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R5 2.77898 0.00015 0.00039 0.00035 0.00074 2.77972 R6 2.51902 0.00078 -0.00044 0.00064 0.00019 2.51921 R7 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R8 2.04078 0.00018 -0.00010 0.00028 0.00018 2.04096 R9 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 A1 1.97236 0.00035 -0.00115 0.00100 -0.00015 1.97220 A2 2.15812 -0.00024 0.00048 -0.00090 -0.00042 2.15770 A3 2.15269 -0.00011 0.00068 -0.00012 0.00056 2.15325 A4 2.11924 -0.00018 0.00091 0.00014 0.00106 2.12029 A5 2.16774 0.00021 -0.00080 -0.00010 -0.00090 2.16684 A6 1.99614 -0.00002 -0.00011 -0.00007 -0.00018 1.99596 A7 2.16774 0.00021 -0.00080 -0.00010 -0.00090 2.16684 A8 1.99614 -0.00002 -0.00011 -0.00007 -0.00018 1.99596 A9 2.11924 -0.00018 0.00091 0.00015 0.00106 2.12029 A10 2.15269 -0.00011 0.00068 -0.00012 0.00056 2.15325 A11 2.15812 -0.00024 0.00048 -0.00090 -0.00042 2.15770 A12 1.97236 0.00035 -0.00115 0.00100 -0.00015 1.97220 D1 3.13207 -0.00007 0.00058 -0.00249 -0.00191 3.13016 D2 0.00387 -0.00003 0.00047 -0.00026 0.00021 0.00408 D3 -0.00256 0.00000 0.00045 0.00039 0.00084 -0.00171 D4 -3.13075 0.00004 0.00034 0.00262 0.00296 -3.12780 D5 -0.70815 -0.00011 -0.01152 -0.02156 -0.03308 -0.74124 D6 2.44599 -0.00007 -0.01163 -0.01948 -0.03111 2.41488 D7 2.44599 -0.00007 -0.01163 -0.01947 -0.03111 2.41488 D8 -0.68305 -0.00003 -0.01175 -0.01739 -0.02914 -0.71219 D9 -3.13075 0.00004 0.00034 0.00262 0.00296 -3.12780 D10 0.00387 -0.00003 0.00047 -0.00026 0.00021 0.00408 D11 -0.00256 0.00000 0.00045 0.00039 0.00084 -0.00171 D12 3.13207 -0.00007 0.00058 -0.00248 -0.00190 3.13017 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.043745 0.001800 NO RMS Displacement 0.017197 0.001200 NO Predicted change in Energy=-4.885557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329101 -0.904126 0.106132 2 1 0 -1.856982 -0.064680 0.537337 3 1 0 -1.971922 -1.748208 -0.095790 4 6 0 -0.019238 -0.904084 -0.141736 5 1 0 0.481219 -1.777540 -0.569539 6 6 0 0.874786 0.229096 0.141736 7 6 0 0.570011 1.503008 -0.106132 8 1 0 1.241330 2.324606 0.095790 9 1 0 1.840723 -0.054361 0.569539 10 1 0 -0.369231 1.821052 -0.537338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081326 0.000000 3 H 1.080030 1.802312 0.000000 4 C 1.333109 2.131442 2.127823 0.000000 5 H 2.120529 3.102619 2.498640 1.093799 0.000000 6 C 2.478422 2.775853 3.474175 1.470963 2.165039 7 C 3.073431 2.960066 4.126977 2.478422 3.314306 8 H 4.126977 3.937409 5.191291 3.474175 4.224693 9 H 3.314306 3.697859 4.224694 2.165039 2.472871 10 H 2.960067 2.631408 3.937409 2.775853 3.697859 6 7 8 9 10 6 C 0.000000 7 C 1.333109 0.000000 8 H 2.127823 1.080030 0.000000 9 H 1.093799 2.120528 2.498639 0.000000 10 H 2.131442 1.081326 1.802312 3.102619 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533578 -0.481064 0.098147 2 1 0 1.203759 -1.415439 0.531076 3 1 0 2.593344 -0.462914 -0.109296 4 6 0 0.720947 0.547261 -0.145493 5 1 0 1.094470 1.481172 -0.575246 6 6 0 -0.720947 0.547261 0.145493 7 6 0 -1.533578 -0.481064 -0.098148 8 1 0 -2.593344 -0.462914 0.109297 9 1 0 -1.094470 1.481171 0.575246 10 1 0 -1.203759 -1.415439 -0.531076 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3979067 5.6272537 4.6180068 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 70.6248613948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_break_symmetry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000435 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464587345360E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.000832492 -0.000076443 0.000281087 2 1 0.000292001 0.000109649 -0.000048450 3 1 0.000141825 -0.000192905 -0.000170048 4 6 0.000529279 0.000191083 0.000101689 5 1 -0.000096887 0.000011333 -0.000049994 6 6 -0.000062689 -0.000559050 -0.000101673 7 6 -0.000119390 0.000827365 -0.000281035 8 1 0.000220634 -0.000093042 0.000170033 9 1 -0.000033581 0.000091533 0.000049968 10 1 -0.000038699 -0.000309523 0.000048423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832492 RMS 0.000294689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403357 RMS 0.000169854 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.61D-06 DEPred=-4.89D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 8.4853D-01 1.8761D-01 Trust test= 1.35D+00 RLast= 6.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01866 0.02042 0.02727 0.02728 Eigenvalues --- 0.02736 0.03742 0.15788 0.15999 0.16000 Eigenvalues --- 0.16000 0.16195 0.18883 0.21881 0.22000 Eigenvalues --- 0.27452 0.28210 0.28771 0.29107 0.34022 Eigenvalues --- 0.34619 0.40522 0.54657 0.76896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.89896301D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75041 -0.39924 -1.69954 1.34836 Iteration 1 RMS(Cart)= 0.01723357 RMS(Int)= 0.00012159 Iteration 2 RMS(Cart)= 0.00016698 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04341 -0.00008 0.00002 -0.00026 -0.00024 2.04317 R2 2.04096 0.00010 0.00048 -0.00028 0.00020 2.04116 R3 2.51921 0.00040 0.00091 -0.00056 0.00035 2.51956 R4 2.06698 -0.00003 -0.00029 0.00015 -0.00014 2.06684 R5 2.77972 -0.00008 0.00016 0.00021 0.00037 2.78008 R6 2.51921 0.00040 0.00091 -0.00056 0.00034 2.51956 R7 2.06698 -0.00003 -0.00029 0.00015 -0.00014 2.06684 R8 2.04096 0.00010 0.00048 -0.00028 0.00020 2.04116 R9 2.04341 -0.00008 0.00002 -0.00026 -0.00024 2.04317 A1 1.97220 0.00039 0.00077 0.00170 0.00247 1.97467 A2 2.15770 -0.00023 -0.00093 -0.00081 -0.00173 2.15597 A3 2.15325 -0.00016 0.00016 -0.00089 -0.00073 2.15251 A4 2.12029 -0.00016 0.00051 -0.00035 0.00017 2.12046 A5 2.16684 0.00015 -0.00029 -0.00005 -0.00033 2.16651 A6 1.99596 0.00001 -0.00022 0.00040 0.00018 1.99614 A7 2.16684 0.00015 -0.00029 -0.00005 -0.00033 2.16651 A8 1.99596 0.00001 -0.00022 0.00040 0.00018 1.99614 A9 2.12029 -0.00016 0.00051 -0.00034 0.00017 2.12046 A10 2.15325 -0.00016 0.00016 -0.00089 -0.00073 2.15251 A11 2.15770 -0.00023 -0.00093 -0.00081 -0.00173 2.15597 A12 1.97220 0.00039 0.00077 0.00170 0.00247 1.97467 D1 3.13016 0.00005 0.00044 0.00096 0.00140 3.13157 D2 0.00408 0.00001 0.00023 0.00024 0.00047 0.00455 D3 -0.00171 -0.00003 -0.00037 0.00044 0.00007 -0.00165 D4 -3.12780 -0.00007 -0.00058 -0.00029 -0.00087 -3.12866 D5 -0.74124 -0.00001 -0.02430 -0.00728 -0.03158 -0.77282 D6 2.41488 -0.00004 -0.02451 -0.00795 -0.03246 2.38242 D7 2.41488 -0.00004 -0.02451 -0.00795 -0.03246 2.38242 D8 -0.71219 -0.00007 -0.02472 -0.00862 -0.03334 -0.74553 D9 -3.12780 -0.00007 -0.00058 -0.00028 -0.00087 -3.12866 D10 0.00408 0.00001 0.00023 0.00024 0.00046 0.00455 D11 -0.00171 -0.00003 -0.00037 0.00044 0.00007 -0.00165 D12 3.13017 0.00005 0.00044 0.00096 0.00140 3.13157 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.043022 0.001800 NO RMS Displacement 0.017247 0.001200 NO Predicted change in Energy=-3.647923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329594 -0.908452 0.112796 2 1 0 -1.854487 -0.075745 0.560104 3 1 0 -1.971395 -1.751579 -0.096783 4 6 0 -0.021714 -0.901129 -0.146170 5 1 0 0.477426 -1.766474 -0.591449 6 6 0 0.871336 0.230817 0.146170 7 6 0 0.574104 1.504495 -0.112796 8 1 0 1.244732 2.324879 0.096783 9 1 0 1.829078 -0.053247 0.591450 10 1 0 -0.357889 1.821201 -0.560104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081202 0.000000 3 H 1.080137 1.803770 0.000000 4 C 1.333292 2.130525 2.127665 0.000000 5 H 2.120728 3.102009 2.498328 1.093726 0.000000 6 C 2.478536 2.774065 3.474197 1.471158 2.165276 7 C 3.081764 2.974560 4.133019 2.478536 3.307219 8 H 4.133019 3.947509 5.196004 3.474197 4.219193 9 H 3.307219 3.683768 4.219194 2.165276 2.482209 10 H 2.974560 2.663283 3.947509 2.774065 3.683768 6 7 8 9 10 6 C 0.000000 7 C 1.333292 0.000000 8 H 2.127665 1.080137 0.000000 9 H 1.093726 2.120728 2.498327 0.000000 10 H 2.130525 1.081202 1.803770 3.102009 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537529 -0.478277 0.101605 2 1 0 1.212165 -1.406133 0.551294 3 1 0 2.595425 -0.459918 -0.115681 4 6 0 0.719826 0.543980 -0.151414 5 1 0 1.086778 1.471834 -0.599378 6 6 0 -0.719826 0.543980 0.151415 7 6 0 -1.537529 -0.478277 -0.101605 8 1 0 -2.595425 -0.459918 0.115681 9 1 0 -1.086778 1.471834 0.599377 10 1 0 -1.212165 -1.406133 -0.551294 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4900788 5.5995568 4.6172651 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 70.6109782583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_break_symmetry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000444 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464531848896E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.000314086 -0.000024209 0.000099559 2 1 0.000129882 0.000066873 -0.000014314 3 1 0.000113483 -0.000073254 -0.000069945 4 6 0.000228493 0.000207094 0.000064790 5 1 -0.000017509 0.000001278 -0.000010376 6 6 -0.000148221 -0.000270412 -0.000064789 7 6 -0.000049538 0.000311121 -0.000099593 8 1 0.000097648 -0.000093319 0.000069962 9 1 -0.000005325 0.000016713 0.000010384 10 1 -0.000034825 -0.000141883 0.000014321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314086 RMS 0.000130013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235787 RMS 0.000077330 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.55D-06 DEPred=-3.65D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 8.4853D-01 1.9540D-01 Trust test= 1.52D+00 RLast= 6.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.01866 0.02053 0.02727 0.02728 Eigenvalues --- 0.02728 0.03822 0.11435 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16312 0.21530 0.22000 Eigenvalues --- 0.27365 0.28210 0.28790 0.29107 0.34022 Eigenvalues --- 0.34532 0.39541 0.54657 0.78510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.99353703D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55053 -0.70641 -0.02171 0.39536 -0.21777 Iteration 1 RMS(Cart)= 0.00350497 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 R2 2.04116 0.00000 0.00006 -0.00007 -0.00001 2.04116 R3 2.51956 0.00007 0.00026 0.00001 0.00028 2.51983 R4 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R5 2.78008 -0.00024 -0.00006 -0.00066 -0.00073 2.77936 R6 2.51956 0.00007 0.00026 0.00001 0.00028 2.51983 R7 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R8 2.04116 0.00000 0.00006 -0.00007 -0.00001 2.04116 R9 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 A1 1.97467 0.00020 0.00191 0.00028 0.00218 1.97686 A2 2.15597 -0.00009 -0.00105 -0.00001 -0.00106 2.15491 A3 2.15251 -0.00011 -0.00086 -0.00026 -0.00112 2.15140 A4 2.12046 -0.00004 -0.00058 0.00030 -0.00028 2.12018 A5 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A6 1.99614 -0.00001 0.00022 -0.00019 0.00003 1.99617 A7 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A8 1.99614 -0.00001 0.00022 -0.00019 0.00003 1.99617 A9 2.12046 -0.00004 -0.00058 0.00030 -0.00028 2.12018 A10 2.15251 -0.00011 -0.00086 -0.00026 -0.00112 2.15140 A11 2.15597 -0.00009 -0.00105 -0.00001 -0.00106 2.15491 A12 1.97467 0.00020 0.00191 0.00028 0.00218 1.97686 D1 3.13157 0.00002 0.00026 0.00006 0.00032 3.13189 D2 0.00455 0.00001 -0.00009 0.00042 0.00033 0.00488 D3 -0.00165 -0.00001 -0.00014 -0.00002 -0.00016 -0.00181 D4 -3.12866 -0.00002 -0.00049 0.00034 -0.00015 -3.12881 D5 -0.77282 0.00000 -0.00507 -0.00137 -0.00645 -0.77927 D6 2.38242 -0.00001 -0.00539 -0.00104 -0.00644 2.37598 D7 2.38242 -0.00001 -0.00540 -0.00104 -0.00644 2.37598 D8 -0.74553 -0.00001 -0.00572 -0.00071 -0.00643 -0.75196 D9 -3.12866 -0.00002 -0.00049 0.00034 -0.00015 -3.12881 D10 0.00455 0.00001 -0.00009 0.00042 0.00033 0.00488 D11 -0.00165 -0.00001 -0.00014 -0.00002 -0.00016 -0.00181 D12 3.13157 0.00002 0.00026 0.00006 0.00032 3.13189 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008508 0.001800 NO RMS Displacement 0.003506 0.001200 NO Predicted change in Energy=-7.435218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329988 -0.909336 0.114266 2 1 0 -1.853888 -0.077710 0.564606 3 1 0 -1.970491 -1.752975 -0.097204 4 6 0 -0.022414 -0.900130 -0.146929 5 1 0 0.476461 -1.763931 -0.595547 6 6 0 0.870202 0.231265 0.146929 7 6 0 0.574872 1.505084 -0.114266 8 1 0 1.246300 2.324324 0.097204 9 1 0 1.826380 -0.052901 0.595548 10 1 0 -0.355838 1.821075 -0.564606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.080134 1.805021 0.000000 4 C 1.333438 2.130012 2.127162 0.000000 5 H 2.120714 3.101584 2.497206 1.093749 0.000000 6 C 2.478482 2.773190 3.473664 1.470772 2.164974 7 C 3.083852 2.977411 4.134502 2.478482 3.305719 8 H 4.134502 3.949607 5.197105 3.473664 4.217391 9 H 3.305718 3.680482 4.217391 2.164974 2.483669 10 H 2.977411 2.669206 3.949608 2.773190 3.680482 6 7 8 9 10 6 C 0.000000 7 C 1.333438 0.000000 8 H 2.127162 1.080134 0.000000 9 H 1.093749 2.120714 2.497206 0.000000 10 H 2.130012 1.081146 1.805021 3.101584 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538527 -0.477729 0.102322 2 1 0 1.213639 -1.404135 0.555199 3 1 0 2.595901 -0.458033 -0.117365 4 6 0 0.719396 0.543122 -0.152520 5 1 0 1.085057 1.469811 -0.603991 6 6 0 -0.719396 0.543122 0.152520 7 6 0 -1.538527 -0.477729 -0.102322 8 1 0 -2.595901 -0.458033 0.117365 9 1 0 -1.085056 1.469811 0.603992 10 1 0 -1.213639 -1.404135 -0.555199 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170539 5.5936222 4.6171852 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 70.6098673567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_break_symmetry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522576834E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 -0.000003519 -0.000002864 0.000002403 2 1 0.000013561 0.000005535 -0.000004963 3 1 0.000017599 0.000000125 -0.000006243 4 6 -0.000037599 -0.000008039 0.000021821 5 1 0.000000987 -0.000006146 -0.000008903 6 6 -0.000000959 0.000038439 -0.000021792 7 6 0.000001943 0.000004108 -0.000002347 8 1 0.000003987 -0.000017149 0.000006211 9 1 0.000006218 0.000000470 0.000008876 10 1 -0.000002217 -0.000014480 0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038439 RMS 0.000013381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028848 RMS 0.000010626 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.27D-07 DEPred=-7.44D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.35D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01866 0.02068 0.02727 0.02728 Eigenvalues --- 0.02744 0.03914 0.08731 0.15857 0.15999 Eigenvalues --- 0.16000 0.16000 0.16371 0.21613 0.22000 Eigenvalues --- 0.27356 0.28210 0.28836 0.29107 0.34022 Eigenvalues --- 0.34919 0.39226 0.54657 0.77707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.73808641D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00460 0.03114 -0.09334 0.04945 0.00815 Iteration 1 RMS(Cart)= 0.00059461 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R2 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R3 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R4 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R5 2.77936 0.00001 -0.00005 0.00007 0.00002 2.77938 R6 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R7 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R8 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R9 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 A1 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 A2 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A3 2.15140 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A4 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A5 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A6 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A7 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A8 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A9 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A10 2.15140 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A11 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A12 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 D1 3.13189 0.00001 0.00013 0.00001 0.00013 3.13202 D2 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D3 -0.00181 0.00000 -0.00006 0.00014 0.00007 -0.00173 D4 -3.12881 0.00000 -0.00020 0.00007 -0.00013 -3.12894 D5 -0.77927 0.00001 0.00124 0.00000 0.00124 -0.77803 D6 2.37598 0.00000 0.00110 -0.00006 0.00105 2.37703 D7 2.37598 0.00000 0.00110 -0.00006 0.00105 2.37703 D8 -0.75196 0.00000 0.00097 -0.00012 0.00086 -0.75110 D9 -3.12881 0.00000 -0.00020 0.00007 -0.00013 -3.12894 D10 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D11 -0.00181 0.00000 -0.00006 0.00014 0.00007 -0.00173 D12 3.13189 0.00001 0.00013 0.00000 0.00013 3.13202 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.328781D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0937 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4673 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2659 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4772 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1461 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.372 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1461 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.372 -DE/DX = 0.0 ! ! A9 A(7,6,9) 121.4772 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.2659 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4673 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.2655 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4441 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2798 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1034 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2677 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -44.6488 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 136.1336 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 136.1337 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) -43.0839 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) -179.2678 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.2798 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) -0.1034 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 179.4441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329988 -0.909336 0.114266 2 1 0 -1.853888 -0.077710 0.564606 3 1 0 -1.970491 -1.752975 -0.097204 4 6 0 -0.022414 -0.900130 -0.146929 5 1 0 0.476461 -1.763931 -0.595547 6 6 0 0.870202 0.231265 0.146929 7 6 0 0.574872 1.505084 -0.114266 8 1 0 1.246300 2.324324 0.097204 9 1 0 1.826380 -0.052901 0.595548 10 1 0 -0.355838 1.821075 -0.564606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.080134 1.805021 0.000000 4 C 1.333438 2.130012 2.127162 0.000000 5 H 2.120714 3.101584 2.497206 1.093749 0.000000 6 C 2.478482 2.773190 3.473664 1.470772 2.164974 7 C 3.083852 2.977411 4.134502 2.478482 3.305719 8 H 4.134502 3.949607 5.197105 3.473664 4.217391 9 H 3.305718 3.680482 4.217391 2.164974 2.483669 10 H 2.977411 2.669206 3.949608 2.773190 3.680482 6 7 8 9 10 6 C 0.000000 7 C 1.333438 0.000000 8 H 2.127162 1.080134 0.000000 9 H 1.093749 2.120714 2.497206 0.000000 10 H 2.130012 1.081146 1.805021 3.101584 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538527 -0.477729 0.102322 2 1 0 1.213639 -1.404135 0.555199 3 1 0 2.595901 -0.458033 -0.117365 4 6 0 0.719396 0.543122 -0.152520 5 1 0 1.085057 1.469811 -0.603991 6 6 0 -0.719396 0.543122 0.152520 7 6 0 -1.538527 -0.477729 -0.102322 8 1 0 -2.595901 -0.458033 0.117365 9 1 0 -1.085056 1.469811 0.603992 10 1 0 -1.213639 -1.404135 -0.555199 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170539 5.5936222 4.6171852 ********************************************************************** 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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331150 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846222 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112700 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858766 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112700 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331150 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.858766 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331150 2 H 0.153778 3 H 0.148838 4 C -0.112700 5 H 0.141234 6 C -0.112700 7 C -0.331150 8 H 0.148838 9 H 0.141234 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028534 4 C 0.028534 6 C 0.028534 7 C -0.028534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060986735673D+01 E-N=-1.143402805756D+02 KE=-1.311227009048D+01 1|1| IMPERIAL COLLEGE-CHWS-102|FOpt|RPM6|ZDO|C4H6|TP1414|02-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||butadiene symmetry broken PM6||0,1|C,-1.3299880727,-0.9093358879,0.1142660008|H, -1.8538878046,-0.0777104345,0.5646057745|H,-1.9704905006,-1.7529750134 ,-0.0972035705|C,-0.0224143865,-0.900130252,-0.1469288252|H,0.47646116 05,-1.7639312606,-0.595546923|C,0.870201646,0.2312652302,0.1469286935| C,0.5748718945,1.5050838379,-0.1142664334|H,1.2462999328,2.3243239575, 0.0972039856|H,1.8263803005,-0.0529010803,0.595547779|H,-0.3558381697, 1.8210749032,-0.5646064814||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 64523|RMSD=5.966e-009|RMSF=1.338e-005|Dipole=0.0440965,-0.0347902,0.00 00005|PG=C01 [X(C4H6)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:53:18 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_break_symmetry.chk" ----------------------------- butadiene symmetry broken PM6 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3299880727,-0.9093358879,0.1142660008 H,0,-1.8538878046,-0.0777104345,0.5646057745 H,0,-1.9704905006,-1.7529750134,-0.0972035705 C,0,-0.0224143865,-0.900130252,-0.1469288252 H,0,0.4764611605,-1.7639312606,-0.595546923 C,0,0.870201646,0.2312652302,0.1469286935 C,0,0.5748718945,1.5050838379,-0.1142664334 H,0,1.2462999328,2.3243239575,0.0972039856 H,0,1.8263803005,-0.0529010803,0.595547779 H,0,-0.3558381697,1.8210749032,-0.5646064814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,9) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2655 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4673 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2659 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4772 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1461 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.372 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 124.1461 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 114.372 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 121.4772 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.2659 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.4673 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 113.2655 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.4441 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.2798 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1034 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.2677 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -44.6488 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,9) 136.1336 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 136.1337 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) -43.0839 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) -179.2678 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.2798 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) -0.1034 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) 179.4441 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329988 -0.909336 0.114266 2 1 0 -1.853888 -0.077710 0.564606 3 1 0 -1.970491 -1.752975 -0.097204 4 6 0 -0.022414 -0.900130 -0.146929 5 1 0 0.476461 -1.763931 -0.595547 6 6 0 0.870202 0.231265 0.146929 7 6 0 0.574872 1.505084 -0.114266 8 1 0 1.246300 2.324324 0.097204 9 1 0 1.826380 -0.052901 0.595548 10 1 0 -0.355838 1.821075 -0.564606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.080134 1.805021 0.000000 4 C 1.333438 2.130012 2.127162 0.000000 5 H 2.120714 3.101584 2.497206 1.093749 0.000000 6 C 2.478482 2.773190 3.473664 1.470772 2.164974 7 C 3.083852 2.977411 4.134502 2.478482 3.305719 8 H 4.134502 3.949607 5.197105 3.473664 4.217391 9 H 3.305718 3.680482 4.217391 2.164974 2.483669 10 H 2.977411 2.669206 3.949608 2.773190 3.680482 6 7 8 9 10 6 C 0.000000 7 C 1.333438 0.000000 8 H 2.127162 1.080134 0.000000 9 H 1.093749 2.120714 2.497206 0.000000 10 H 2.130012 1.081146 1.805021 3.101584 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538527 -0.477729 0.102322 2 1 0 1.213639 -1.404135 0.555199 3 1 0 2.595901 -0.458033 -0.117365 4 6 0 0.719396 0.543122 -0.152520 5 1 0 1.085057 1.469811 -0.603991 6 6 0 -0.719396 0.543122 0.152520 7 6 0 -1.538527 -0.477729 -0.102322 8 1 0 -2.595901 -0.458033 0.117365 9 1 0 -1.085056 1.469811 0.603992 10 1 0 -1.213639 -1.404135 -0.555199 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170539 5.5936222 4.6171852 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 70.6098673567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 1\butadiene_break_symmetry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522576836E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-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=6.75D-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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331150 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846222 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112700 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858766 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112700 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331150 0.000000 0.000000 0.000000 8 H 0.000000 0.851162 0.000000 0.000000 9 H 0.000000 0.000000 0.858766 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331150 2 H 0.153778 3 H 0.148838 4 C -0.112700 5 H 0.141234 6 C -0.112700 7 C -0.331150 8 H 0.148838 9 H 0.141234 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028534 4 C 0.028534 6 C 0.028534 7 C -0.028534 APT charges: 1 1 C -0.427478 2 H 0.168171 3 H 0.195528 4 C -0.085357 5 H 0.149128 6 C -0.085357 7 C -0.427478 8 H 0.195528 9 H 0.149128 10 H 0.168171 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063779 4 C 0.063771 6 C 0.063771 7 C -0.063779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060986735673D+01 E-N=-1.143402805776D+02 KE=-1.311227009100D+01 Exact polarizability: 50.204 0.000 36.596 3.210 0.000 11.237 Approx polarizability: 30.368 0.000 29.161 1.598 0.000 7.195 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 --- -0.6602 -0.2794 -0.0665 1.7022 2.1461 6.1397 Low frequencies --- 77.8330 282.0033 431.2525 Diagonal vibrational polarizability: 1.8281575 2.9994901 5.6181325 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 -- 77.8326 282.0033 431.2525 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7321 7.4250 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.08 0.20 0.05 -0.02 -0.04 0.02 0.04 2 1 0.17 0.18 0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 3 1 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 4 6 -0.02 -0.06 -0.11 0.02 -0.08 0.08 0.05 0.07 -0.07 5 1 -0.15 -0.17 -0.44 -0.03 0.04 0.25 0.12 0.16 0.20 6 6 0.02 -0.06 0.11 -0.02 -0.08 -0.08 0.05 -0.07 -0.07 7 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 8 1 -0.04 0.05 0.07 -0.22 0.35 -0.07 0.04 -0.02 0.49 9 1 0.15 -0.17 0.44 0.03 0.04 -0.25 0.12 -0.16 0.20 10 1 -0.17 0.18 -0.39 -0.38 -0.11 0.22 -0.27 0.07 -0.29 4 5 6 A A A Frequencies -- 601.7781 675.1919 915.3991 Red. masses -- 1.7104 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8426 0.5701 5.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.02 0.02 -0.02 -0.01 -0.12 -0.01 0.03 2 1 -0.26 0.24 0.28 0.15 0.12 0.36 0.36 -0.16 -0.02 3 1 -0.11 -0.38 -0.29 -0.08 -0.17 -0.52 -0.14 0.52 -0.16 4 6 0.09 0.14 0.02 0.03 0.02 0.11 -0.08 -0.01 0.02 5 1 -0.02 0.12 -0.07 0.08 -0.01 0.08 0.02 -0.06 -0.03 6 6 0.09 -0.14 0.02 -0.03 0.02 -0.11 0.08 -0.01 -0.02 7 6 -0.05 -0.03 -0.02 -0.02 -0.02 0.01 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 -0.02 -0.12 -0.07 -0.08 -0.01 -0.08 -0.02 -0.06 0.03 10 1 -0.26 -0.24 0.28 -0.15 0.12 -0.36 -0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.3017 972.9030 1038.6602 Red. masses -- 1.1660 1.3853 1.5465 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9654 4.8006 38.6644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 0.02 0.02 0.10 0.03 -0.04 2 1 -0.15 -0.05 -0.22 0.00 0.10 0.20 -0.34 0.20 0.09 3 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 0.12 -0.42 0.20 4 6 0.01 0.02 0.07 -0.05 -0.05 -0.11 -0.07 -0.08 0.00 5 1 -0.20 -0.19 -0.54 0.05 0.26 0.60 -0.19 0.08 0.20 6 6 0.01 -0.02 0.07 0.05 -0.05 0.11 -0.07 0.08 0.00 7 6 0.01 0.00 -0.03 0.01 0.02 -0.02 0.10 -0.03 -0.04 8 1 0.06 0.03 0.23 0.03 -0.02 0.08 0.12 0.42 0.20 9 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 -0.19 -0.08 0.20 10 1 -0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 -0.20 0.09 10 11 12 A A A Frequencies -- 1045.2142 1046.9022 1136.8851 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1545 134.8289 0.0663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 0.02 -0.05 0.02 2 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 0.27 -0.12 0.00 3 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 0.04 0.04 0.01 4 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.11 0.06 -0.09 5 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 0.61 -0.11 0.00 6 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.11 0.06 0.09 7 6 0.02 -0.04 0.11 0.03 -0.05 0.10 -0.02 -0.05 -0.02 8 1 -0.09 0.18 -0.43 -0.08 0.21 -0.42 -0.04 0.04 -0.01 9 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 -0.61 -0.11 0.00 10 1 -0.09 0.19 -0.46 -0.13 0.18 -0.46 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3188 1285.9158 1328.6341 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2114 10.9286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 2 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 3 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 4 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 5 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 6 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 7 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 8 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 9 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 10 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5105 1778.3493 1789.4347 Red. masses -- 1.2727 8.4039 9.0931 Frc consts -- 1.3676 15.6590 17.1551 IR Inten -- 24.4680 2.3430 0.9407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 0.24 -0.29 0.07 2 1 0.42 -0.12 -0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 3 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 4 6 -0.08 0.00 0.02 0.27 -0.33 0.07 -0.37 0.28 -0.05 5 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 6 6 0.08 0.00 -0.02 0.27 0.33 0.07 0.37 0.28 0.05 7 6 0.03 0.06 0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 8 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 9 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 10 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 19 20 21 A A A Frequencies -- 2721.5311 2723.5558 2746.5698 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8126 IR Inten -- 34.6025 0.0591 73.5033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 2 1 0.11 0.38 -0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 3 1 0.39 -0.02 -0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 4 6 0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 5 1 -0.13 -0.33 0.16 0.12 0.29 -0.14 0.19 0.50 -0.24 6 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 7 6 -0.04 0.03 0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 8 1 0.39 0.02 -0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 9 1 -0.13 0.33 0.16 -0.12 0.29 0.14 0.19 -0.50 -0.24 10 1 0.11 -0.38 -0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6379 2784.5534 2790.5848 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8380 IR Inten -- 128.2819 140.9055 74.7643 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 -0.03 0.04 -0.01 2 1 -0.05 -0.20 0.09 -0.15 -0.42 0.21 -0.15 -0.43 0.21 3 1 -0.24 0.01 0.04 0.49 0.01 -0.10 0.49 0.01 -0.10 4 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 -0.53 0.26 -0.01 -0.04 0.02 0.00 -0.02 0.01 6 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 8 1 0.24 0.01 -0.04 0.49 -0.01 -0.10 -0.49 0.01 0.10 9 1 0.20 -0.53 -0.26 -0.01 0.04 0.02 0.00 -0.02 -0.01 10 1 0.05 -0.20 -0.09 -0.15 0.42 0.21 0.15 -0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87492 322.64267 390.87477 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) 1.03265 0.26845 0.22159 Rotational constants (GHZ): 21.51705 5.59362 4.61719 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27865 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.74 620.48 865.82 971.45 (Kelvin) 1317.05 1345.69 1399.79 1494.40 1503.83 1506.26 1635.72 1811.88 1850.14 1911.61 1943.08 2558.64 2574.59 3915.67 3918.58 3951.70 3960.43 4006.35 4015.02 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= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.623 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 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250212D-23 -23.601692 -54.344903 Total V=0 0.330955D+13 12.519769 28.827834 Vib (Bot) 0.435165D-35 -35.361346 -81.422507 Vib (Bot) 1 0.264686D+01 0.422731 0.973374 Vib (Bot) 2 0.681049D+00 -0.166822 -0.384121 Vib (Bot) 3 0.403635D+00 -0.394012 -0.907245 Vib (Bot) 4 0.247677D+00 -0.606114 -1.395630 Vib (V=0) 0.575592D+01 0.760115 1.750230 Vib (V=0) 1 0.319367D+01 0.504290 1.161171 Vib (V=0) 2 0.134488D+01 0.128685 0.296307 Vib (V=0) 3 0.114259D+01 0.057890 0.133297 Vib (V=0) 4 0.105798D+01 0.024478 0.056363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368165D+05 4.566042 10.513701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003520 -0.000002863 0.000002403 2 1 0.000013561 0.000005535 -0.000004962 3 1 0.000017599 0.000000125 -0.000006243 4 6 -0.000037597 -0.000008039 0.000021821 5 1 0.000000986 -0.000006146 -0.000008903 6 6 -0.000000959 0.000038438 -0.000021794 7 6 0.000001942 0.000004108 -0.000002346 8 1 0.000003987 -0.000017148 0.000006212 9 1 0.000006217 0.000000469 0.000008877 10 1 -0.000002216 -0.000014481 0.000004937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038438 RMS 0.000013381 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028847 RMS 0.000010626 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 --- 0.04658 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10539 0.10951 0.11244 0.13354 0.14006 Eigenvalues --- 0.26892 0.26925 0.27510 0.27647 0.28096 Eigenvalues --- 0.28163 0.42690 0.77713 0.78876 Angle between quadratic step and forces= 78.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063894 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R2 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R3 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R4 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R5 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R6 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R7 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R8 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R9 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 A1 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 A2 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A3 2.15140 -0.00001 0.00000 -0.00014 -0.00014 2.15126 A4 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A5 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A6 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A7 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A8 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A9 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A10 2.15140 -0.00001 0.00000 -0.00014 -0.00014 2.15126 A11 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A12 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 D1 3.13189 0.00001 0.00000 0.00014 0.00014 3.13203 D2 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D3 -0.00181 0.00000 0.00000 0.00007 0.00007 -0.00174 D4 -3.12881 0.00000 0.00000 -0.00012 -0.00012 -3.12893 D5 -0.77927 0.00001 0.00000 0.00129 0.00129 -0.77798 D6 2.37598 0.00000 0.00000 0.00112 0.00112 2.37710 D7 2.37598 0.00000 0.00000 0.00112 0.00112 2.37710 D8 -0.75196 0.00000 0.00000 0.00094 0.00094 -0.75101 D9 -3.12881 0.00000 0.00000 -0.00012 -0.00012 -3.12893 D10 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D11 -0.00181 0.00000 0.00000 0.00007 0.00007 -0.00174 D12 3.13189 0.00001 0.00000 0.00014 0.00014 3.13203 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-1.351428D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0937 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4673 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2659 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4772 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1461 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.372 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1461 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.372 -DE/DX = 0.0 ! ! A9 A(7,6,9) 121.4772 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.2659 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4673 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.2655 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4441 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2798 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1034 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2677 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -44.6488 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 136.1336 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 136.1337 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) -43.0839 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) -179.2678 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.2798 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) -0.1034 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 179.4441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RPM6|ZDO|C4H6|TP1414|02-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||butad iene symmetry broken PM6||0,1|C,-1.3299880727,-0.9093358879,0.11426600 08|H,-1.8538878046,-0.0777104345,0.5646057745|H,-1.9704905006,-1.75297 50134,-0.0972035705|C,-0.0224143865,-0.900130252,-0.1469288252|H,0.476 4611605,-1.7639312606,-0.595546923|C,0.870201646,0.2312652302,0.146928 6935|C,0.5748718945,1.5050838379,-0.1142664334|H,1.2462999328,2.324323 9575,0.0972039856|H,1.8263803005,-0.0529010803,0.595547779|H,-0.355838 1697,1.8210749032,-0.5646064814||Version=EM64W-G09RevD.01|State=1-A|HF =0.0464523|RMSD=8.763e-010|RMSF=1.338e-005|ZeroPoint=0.0785305|Thermal =0.0834475|Dipole=0.0440966,-0.0347902,0.0000005|DipoleDeriv=-0.440438 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NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:53:24 2017.