Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displac ement.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.08 1.50569 -0.51065 H 0.11 2.58521 -0.46808 H -0.46 1.12017 -1.52024 C 0.13 0.73418 0.57923 H 0.5 1.1851 1.57684 C -0.13 -0.73418 0.57923 H -0.5 -1.1851 1.57684 C 0.08 -1.50569 -0.51065 H -0.11 -2.58521 -0.46808 H 0.46 -1.12017 -1.52024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0969 estimate D2E/DX2 ! ! R2 R(1,3) 1.1456 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) 1.1556 estimate D2E/DX2 ! ! R7 R(6,8) 1.3517 estimate D2E/DX2 ! ! R8 R(8,9) 1.0969 estimate D2E/DX2 ! ! R9 R(8,10) 1.1456 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0141 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2321 estimate D2E/DX2 ! ! A3 A(3,1,4) 124.7532 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.5382 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.3393 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.1071 estimate D2E/DX2 ! ! A7 A(4,6,7) 116.1071 estimate D2E/DX2 ! ! A8 A(4,6,8) 122.3393 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.5382 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2321 estimate D2E/DX2 ! ! A11 A(6,8,10) 124.7532 estimate D2E/DX2 ! ! A12 A(9,8,10) 115.0141 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.6479 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.1656 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.0521 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.5344 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -146.6303 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 34.7766 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 31.9628 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -146.6303 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 179.1656 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -0.5344 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.6479 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -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 -0.080000 1.505685 -0.510645 2 1 0 0.110000 2.585214 -0.468080 3 1 0 -0.459999 1.120168 -1.520239 4 6 0 0.129999 0.734175 0.579225 5 1 0 0.499999 1.185103 1.576839 6 6 0 -0.129999 -0.734175 0.579225 7 1 0 -0.499999 -1.185103 1.576839 8 6 0 0.080000 -1.505685 -0.510645 9 1 0 -0.110000 -2.585214 -0.468080 10 1 0 0.459999 -1.120168 -1.520239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096948 0.000000 3 H 1.145558 1.891639 0.000000 4 C 1.351719 2.126874 2.214687 0.000000 5 H 2.190151 2.508805 3.243101 1.155625 0.000000 6 C 2.491443 3.488953 2.820503 1.491191 2.252945 7 H 3.431374 4.332330 3.861058 2.252945 2.572523 8 C 3.015618 4.091230 2.864609 2.491443 3.431374 9 H 4.091230 5.175106 3.867738 3.488953 4.332330 10 H 2.864609 3.867738 2.421880 2.820503 3.861058 6 7 8 9 10 6 C 0.000000 7 H 1.155625 0.000000 8 C 1.351719 2.190151 0.000000 9 H 2.126874 2.508805 1.096948 0.000000 10 H 2.214687 3.243101 1.145558 1.891639 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318257 1.473839 -0.510645 2 1 0 0.785111 2.465569 -0.468080 3 1 0 -0.149653 1.201657 -1.520239 4 6 0 0.318257 0.674259 0.579225 5 1 0 0.793698 1.012182 1.576839 6 6 0 -0.318257 -0.674259 0.579225 7 1 0 -0.793698 -1.012182 1.576839 8 6 0 -0.318257 -1.473839 -0.510645 9 1 0 -0.785111 -2.465569 -0.468080 10 1 0 0.149653 -1.201657 -1.520239 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4950034 5.7631289 4.5699397 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9305352793 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.54D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.573398594300E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.00565 -0.91561 -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 0.21853 0.23026 0.23066 Alpha virt. eigenvalues -- 0.23268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.334795 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853698 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.838908 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.118821 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 4.118821 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.853778 0.000000 0.000000 0.000000 8 C 0.000000 4.334795 0.000000 0.000000 9 H 0.000000 0.000000 0.853698 0.000000 10 H 0.000000 0.000000 0.000000 0.838908 Mulliken charges: 1 1 C -0.334795 2 H 0.146302 3 H 0.161092 4 C -0.118821 5 H 0.146222 6 C -0.118821 7 H 0.146222 8 C -0.334795 9 H 0.146302 10 H 0.161092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027401 4 C 0.027401 6 C 0.027401 8 C -0.027401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1501 Tot= 0.1501 N-N= 6.993053527931D+01 E-N=-1.134674233103D+02 KE=-1.294005323037D+01 Symmetry A KE=-7.156055719933D+00 Symmetry B KE=-5.783997510440D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000940833 -0.011486967 0.002964167 2 1 -0.002733422 -0.009115604 -0.004494030 3 1 0.010875567 0.010065267 0.030081882 4 6 -0.003866639 0.002372101 -0.000782150 5 1 -0.010114132 -0.013440604 -0.027769869 6 6 0.003866639 -0.002372101 -0.000782150 7 1 0.010114132 0.013440604 -0.027769869 8 6 0.000940833 0.011486967 0.002964167 9 1 0.002733422 0.009115604 -0.004494030 10 1 -0.010875567 -0.010065267 0.030081882 ------------------------------------------------------------------- Cartesian Forces: Max 0.030081882 RMS 0.012785908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033506406 RMS 0.014725238 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 --- 0.00882 0.01854 0.01854 0.02727 0.02727 Eigenvalues --- 0.02727 0.02727 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.28210 0.28210 0.29108 0.29108 0.33319 Eigenvalues --- 0.34022 0.34022 0.54657 0.54657 RFO step: Lambda=-2.07527055D-02 EMin= 8.82473248D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05705252 RMS(Int)= 0.00046961 Iteration 2 RMS(Cart)= 0.00088282 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000534 ClnCor: largest displacement from symmetrization is 9.25D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07293 -0.00962 0.00000 -0.02665 -0.02665 2.04628 R2 2.16479 -0.03351 0.00000 -0.10745 -0.10745 2.05734 R3 2.55438 -0.03015 0.00000 -0.05315 -0.05315 2.50123 R4 2.18382 -0.03246 0.00000 -0.10717 -0.10717 2.07665 R5 2.81794 -0.02246 0.00000 -0.06345 -0.06345 2.75450 R6 2.18382 -0.03246 0.00000 -0.10717 -0.10717 2.07665 R7 2.55438 -0.03015 0.00000 -0.05315 -0.05315 2.50123 R8 2.07293 -0.00962 0.00000 -0.02665 -0.02665 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 2.09845 0.00686 0.00000 0.03798 0.03798 2.13642 A3 2.17735 -0.00488 0.00000 -0.02700 -0.02700 2.15035 A4 2.12124 -0.00257 0.00000 -0.00942 -0.00942 2.11182 A5 2.13522 0.00688 0.00000 0.02861 0.02861 2.16383 A6 2.02645 -0.00431 0.00000 -0.01905 -0.01906 2.00739 A7 2.02645 -0.00431 0.00000 -0.01905 -0.01906 2.00739 A8 2.13522 0.00688 0.00000 0.02861 0.02861 2.16383 A9 2.12124 -0.00257 0.00000 -0.00942 -0.00942 2.11182 A10 2.09845 0.00686 0.00000 0.03798 0.03798 2.13642 A11 2.17735 -0.00488 0.00000 -0.02700 -0.02700 2.15035 A12 2.00738 -0.00198 0.00000 -0.01098 -0.01098 1.99640 D1 0.01131 0.00000 0.00000 -0.00062 -0.00063 0.01068 D2 3.12703 0.00026 0.00000 0.00597 0.00598 3.13301 D3 -3.12505 0.00004 0.00000 0.00023 0.00023 -3.12482 D4 -0.00933 0.00030 0.00000 0.00683 0.00684 -0.00249 D5 -2.55918 0.00023 0.00000 0.00787 0.00787 -2.55131 D6 0.60697 -0.00003 0.00000 0.00152 0.00153 0.60850 D7 0.55786 0.00050 0.00000 0.01422 0.01421 0.57206 D8 -2.55918 0.00023 0.00000 0.00787 0.00787 -2.55131 D9 3.12703 0.00026 0.00000 0.00597 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 0.033506 0.000450 NO RMS Force 0.014725 0.000300 NO Maximum Displacement 0.130583 0.001800 NO RMS Displacement 0.057029 0.001200 NO Predicted change in Energy=-1.104852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079756 1.502784 -0.493034 2 1 0 0.101813 2.569860 -0.462390 3 1 0 -0.444334 1.136203 -1.451138 4 6 0 0.121325 0.718639 0.554143 5 1 0 0.475732 1.130064 1.509517 6 6 0 -0.121325 -0.718639 0.554143 7 1 0 -0.475732 -1.130064 1.509517 8 6 0 0.079756 -1.502784 -0.493034 9 1 0 -0.101813 -2.569860 -0.462390 10 1 0 0.444334 -1.136203 -1.451138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082847 0.000000 3 H 1.088697 1.825177 0.000000 4 C 1.323592 2.112046 2.124966 0.000000 5 H 2.111326 2.470070 3.100329 1.098915 0.000000 6 C 2.456222 3.449254 2.750623 1.457616 2.164929 7 H 3.331500 4.232188 3.728597 2.164929 2.452236 8 C 3.009797 4.072818 2.856026 2.456222 3.331500 9 H 4.072818 5.143751 3.850954 3.449254 4.232188 10 H 2.856026 3.850954 2.439992 2.750623 3.728597 6 7 8 9 10 6 C 0.000000 7 H 1.098915 0.000000 8 C 1.323592 2.111326 0.000000 9 H 2.112046 2.470070 1.082847 0.000000 10 H 2.124966 3.100329 1.088697 1.825177 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296030 1.475495 -0.490544 2 1 0 0.736966 2.464026 -0.459899 3 1 0 -0.148179 1.210964 -1.448647 4 6 0 0.296030 0.665979 0.556634 5 1 0 0.741526 0.976476 1.512008 6 6 0 -0.296030 -0.665979 0.556634 7 1 0 -0.741526 -0.976476 1.512008 8 6 0 -0.296030 -1.475495 -0.490544 9 1 0 -0.736966 -2.464026 -0.459899 10 1 0 0.148179 -1.210964 -1.448647 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1944323 5.8449590 4.6991062 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8920628467 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displacement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 -0.007761 Ang= -0.89 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 7 Cut=1.00D-07 Err=1.14D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471933443797E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002571110 0.009918623 -0.013224629 2 1 -0.000802309 -0.000621022 -0.002094982 3 1 0.001156214 0.002738580 0.002509243 4 6 0.003258776 0.001173237 0.014012700 5 1 -0.000216774 -0.001232282 -0.001202332 6 6 -0.003258776 -0.001173237 0.014012700 7 1 0.000216774 0.001232282 -0.001202332 8 6 0.002571110 -0.009918623 -0.013224629 9 1 0.000802309 0.000621022 -0.002094982 10 1 -0.001156214 -0.002738580 0.002509243 ------------------------------------------------------------------- Cartesian Forces: Max 0.014012700 RMS 0.005841203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017602604 RMS 0.005063042 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 7.6353D-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 0.29108 0.33901 Eigenvalues --- 0.34022 0.35576 0.54657 0.69120 RFO step: Lambda=-1.76047504D-03 EMin= 8.82165647D-03 Quartic linear search produced a step of -0.04463. Iteration 1 RMS(Cart)= 0.03726217 RMS(Int)= 0.00024965 Iteration 2 RMS(Cart)= 0.00033140 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000272 ClnCor: largest displacement from symmetrization is 1.03D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04628 -0.00081 0.00119 -0.00571 -0.00452 2.04177 R2 2.05734 -0.00352 0.00480 -0.02550 -0.02071 2.03663 R3 2.50123 0.01760 0.00237 0.02386 0.02623 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 2.07665 -0.00158 0.00478 -0.01932 -0.01454 2.06211 R7 2.50123 0.01760 0.00237 0.02386 0.02623 2.52746 R8 2.04628 -0.00081 0.00119 -0.00571 -0.00452 2.04177 R9 2.05734 -0.00352 0.00480 -0.02550 -0.02071 2.03663 A1 1.99640 -0.00263 0.00049 -0.01700 -0.01651 1.97988 A2 2.13642 0.00184 -0.00169 0.01602 0.01432 2.15075 A3 2.15035 0.00079 0.00121 0.00096 0.00217 2.15252 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 2.00739 -0.00221 0.00085 -0.01312 -0.01227 1.99512 A8 2.16383 0.00308 -0.00128 0.01708 0.01580 2.17964 A9 2.11182 -0.00087 0.00042 -0.00390 -0.00348 2.10834 A10 2.13642 0.00184 -0.00169 0.01602 0.01432 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 1.97988 D1 0.01068 -0.00006 0.00003 -0.00270 -0.00268 0.00800 D2 3.13301 0.00000 -0.00027 0.00160 0.00134 3.13435 D3 -3.12482 0.00004 -0.00001 0.00084 0.00083 -3.12399 D4 -0.00249 0.00010 -0.00031 0.00515 0.00484 0.00235 D5 -2.55131 0.00027 -0.00035 0.02711 0.02676 -2.52455 D6 0.60850 0.00021 -0.00007 0.02297 0.02291 0.63141 D7 0.57206 0.00034 -0.00063 0.03125 0.03061 0.60267 D8 -2.55131 0.00027 -0.00035 0.02711 0.02676 -2.52455 D9 3.13301 0.00000 -0.00027 0.00160 0.00134 3.13435 D10 -0.00249 0.00010 -0.00031 0.00515 0.00484 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 0.017603 0.000450 NO RMS Force 0.005063 0.000300 NO Maximum Displacement 0.110263 0.001800 NO RMS Displacement 0.037266 0.001200 NO Predicted change in Energy=-9.016968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086542 1.537036 -0.491885 2 1 0 0.096263 2.601445 -0.460200 3 1 0 -0.461377 1.194552 -1.442528 4 6 0 0.122318 0.726157 0.551038 5 1 0 0.487991 1.120151 1.500676 6 6 0 -0.122318 -0.726157 0.551038 7 1 0 -0.487991 -1.120151 1.500676 8 6 0 0.086542 -1.537036 -0.491885 9 1 0 -0.096263 -2.601445 -0.460200 10 1 0 0.461377 -1.194552 -1.442528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080457 0.000000 3 H 1.077738 1.804239 0.000000 4 C 1.337474 2.130724 2.129413 0.000000 5 H 2.115226 2.488516 3.093426 1.091220 0.000000 6 C 2.492190 3.484725 2.788977 1.472773 2.164057 7 H 3.345460 4.246959 3.744464 2.164057 2.443665 8 C 3.078941 4.138613 2.943724 2.492190 3.345460 9 H 4.138613 5.206450 3.938003 3.484725 4.246959 10 H 2.943724 3.938003 2.561112 2.788977 3.744464 6 7 8 9 10 6 C 0.000000 7 H 1.091220 0.000000 8 C 1.337474 2.115226 0.000000 9 H 2.130724 2.488516 1.080457 0.000000 10 H 2.129413 3.093426 1.077738 1.804239 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299578 1.510041 -0.488743 2 1 0 0.742102 2.495209 -0.457057 3 1 0 -0.148836 1.271877 -1.439386 4 6 0 0.299578 0.672695 0.554180 5 1 0 0.751968 0.963026 1.503818 6 6 0 -0.299578 -0.672695 0.554180 7 1 0 -0.751968 -0.963026 1.503818 8 6 0 -0.299578 -1.510041 -0.488743 9 1 0 -0.742102 -2.495209 -0.457057 10 1 0 0.148836 -1.271877 -1.439386 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3142839 5.6235904 4.5672547 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5644096801 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displacement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000179 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.465780333285E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000711638 -0.003427393 0.004311584 2 1 -0.000091217 -0.000372102 0.000173971 3 1 -0.000399334 -0.000315328 -0.001514980 4 6 -0.000844892 0.000358800 -0.004235016 5 1 0.000674459 0.000146099 0.001264442 6 6 0.000844892 -0.000358800 -0.004235016 7 1 -0.000674459 -0.000146099 0.001264442 8 6 -0.000711638 0.003427393 0.004311584 9 1 0.000091217 0.000372102 0.000173971 10 1 0.000399334 0.000315328 -0.001514980 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311584 RMS 0.001904859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004845614 RMS 0.001553139 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 0.15163 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16134 0.22000 0.22732 Eigenvalues --- 0.27428 0.28210 0.28619 0.29108 0.33804 Eigenvalues --- 0.34022 0.36026 0.54657 0.79153 RFO step: Lambda=-2.82086121D-05 EMin= 8.75661058D-03 Quartic linear search produced a step of -0.23687. Iteration 1 RMS(Cart)= 0.01037534 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 7.59D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04177 -0.00038 0.00107 -0.00143 -0.00036 2.04141 R2 2.03663 0.00158 0.00491 0.00106 0.00597 2.04260 R3 2.52746 -0.00485 -0.00621 0.00067 -0.00554 2.52192 R4 2.06211 0.00138 0.00344 0.00215 0.00560 2.06770 R5 2.78314 -0.00355 -0.00678 0.00007 -0.00672 2.77642 R6 2.06211 0.00138 0.00344 0.00215 0.00560 2.06770 R7 2.52746 -0.00485 -0.00621 0.00067 -0.00554 2.52192 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 1.97988 -0.00004 0.00391 -0.00386 0.00005 1.97994 A2 2.15075 -0.00038 -0.00339 0.00088 -0.00251 2.14824 A3 2.15252 0.00042 -0.00051 0.00298 0.00247 2.15499 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 1.99512 0.00055 0.00291 -0.00115 0.00176 1.99688 A8 2.17964 -0.00180 -0.00374 -0.00289 -0.00664 2.17300 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 1.97988 -0.00004 0.00391 -0.00386 0.00005 1.97994 D1 0.00800 -0.00009 0.00063 -0.00313 -0.00249 0.00551 D2 3.13435 -0.00005 -0.00032 -0.00112 -0.00143 3.13291 D3 -3.12399 -0.00014 -0.00020 -0.00402 -0.00421 -3.12821 D4 0.00235 -0.00011 -0.00115 -0.00201 -0.00316 -0.00080 D5 -2.52455 0.00007 -0.00634 0.00819 0.00185 -2.52270 D6 0.63141 0.00004 -0.00543 0.00626 0.00083 0.63224 D7 0.60267 0.00011 -0.00725 0.01013 0.00288 0.60555 D8 -2.52455 0.00007 -0.00634 0.00819 0.00185 -2.52270 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 0.028337 0.001800 NO RMS Displacement 0.010374 0.001200 NO Predicted change in Energy=-7.762582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086329 1.526845 -0.491952 2 1 0 0.096135 2.591228 -0.464105 3 1 0 -0.460897 1.179557 -1.444542 4 6 0 0.123555 0.724145 0.553335 5 1 0 0.492469 1.119970 1.504364 6 6 0 -0.123555 -0.724145 0.553335 7 1 0 -0.492469 -1.119970 1.504364 8 6 0 0.086329 -1.526845 -0.491952 9 1 0 -0.096135 -2.591228 -0.464105 10 1 0 0.460897 -1.179557 -1.444542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080268 0.000000 3 H 1.080897 1.806753 0.000000 4 C 1.334543 2.126484 2.130844 0.000000 5 H 2.117978 2.489287 3.099759 1.094181 0.000000 6 C 2.482129 3.474930 2.780178 1.469219 2.164417 7 H 3.340039 4.241970 3.739634 2.164417 2.446923 8 C 3.058568 4.118179 2.920873 2.482129 3.340039 9 H 4.118179 5.186021 3.913199 3.474930 4.241970 10 H 2.920873 3.913199 2.532809 2.780178 3.739634 6 7 8 9 10 6 C 0.000000 7 H 1.094181 0.000000 8 C 1.334543 2.117978 0.000000 9 H 2.126484 2.489287 1.080268 0.000000 10 H 2.130844 3.099759 1.080897 1.806753 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302722 1.499023 -0.489553 2 1 0 0.748506 2.482628 -0.461706 3 1 0 -0.147516 1.257783 -1.442143 4 6 0 0.302722 0.669336 0.555734 5 1 0 0.759768 0.958963 1.506763 6 6 0 -0.302722 -0.669336 0.555734 7 1 0 -0.759768 -0.958963 1.506763 8 6 0 -0.302722 -1.499023 -0.489553 9 1 0 -0.748506 -2.482628 -0.461706 10 1 0 0.147516 -1.257783 -1.442143 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2089619 5.6858847 4.6045839 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6409443972 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displacement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001881 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 4 Cut=1.00D-07 Err=2.11D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464945229888E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000044125 -0.000534240 0.000626644 2 1 -0.000117482 -0.000050380 -0.000187701 3 1 0.000000256 0.000175628 -0.000079785 4 6 0.000155300 0.000750901 -0.000306733 5 1 0.000106748 -0.000117458 -0.000052425 6 6 -0.000155300 -0.000750901 -0.000306733 7 1 -0.000106748 0.000117458 -0.000052425 8 6 -0.000044125 0.000534240 0.000626644 9 1 0.000117482 0.000050380 -0.000187701 10 1 -0.000000256 -0.000175628 -0.000079785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750901 RMS 0.000313987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515815 RMS 0.000180799 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 0.29108 0.33700 Eigenvalues --- 0.34022 0.37327 0.54657 0.74877 RFO step: Lambda=-1.13277529D-05 EMin= 8.56180253D-03 Quartic linear search produced a step of 0.06328. Iteration 1 RMS(Cart)= 0.00811111 RMS(Int)= 0.00002943 Iteration 2 RMS(Cart)= 0.00004876 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.67D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04141 -0.00007 -0.00002 -0.00031 -0.00033 2.04108 R2 2.04260 0.00001 0.00038 -0.00022 0.00015 2.04275 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 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R7 2.52192 -0.00052 -0.00035 -0.00070 -0.00105 2.52087 R8 2.04141 -0.00007 -0.00002 -0.00031 -0.00033 2.04108 R9 2.04260 0.00001 0.00038 -0.00022 0.00015 2.04275 A1 1.97994 -0.00027 0.00000 -0.00209 -0.00209 1.97785 A2 2.14824 0.00015 -0.00016 0.00123 0.00107 2.14931 A3 2.15499 0.00012 0.00016 0.00085 0.00101 2.15599 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 1.99688 0.00002 0.00011 -0.00022 -0.00011 1.99678 A8 2.17300 -0.00022 -0.00042 -0.00089 -0.00131 2.17169 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 0.00551 -0.00003 -0.00016 -0.00104 -0.00120 0.00431 D2 3.13291 -0.00005 -0.00009 -0.00200 -0.00209 3.13082 D3 -3.12821 0.00001 -0.00027 0.00057 0.00030 -3.12791 D4 -0.00080 -0.00001 -0.00020 -0.00039 -0.00059 -0.00140 D5 -2.52270 0.00012 0.00012 0.01505 0.01516 -2.50753 D6 0.63224 0.00014 0.00005 0.01594 0.01599 0.64823 D7 0.60555 0.00011 0.00018 0.01415 0.01433 0.61989 D8 -2.52270 0.00012 0.00012 0.01505 0.01516 -2.50753 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=-5.990531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088748 1.527120 -0.490728 2 1 0 0.095686 2.591032 -0.464744 3 1 0 -0.471770 1.182253 -1.440927 4 6 0 0.126548 0.723833 0.552298 5 1 0 0.503773 1.116862 1.501202 6 6 0 -0.126548 -0.723833 0.552298 7 1 0 -0.503773 -1.116862 1.501202 8 6 0 0.088748 -1.527120 -0.490728 9 1 0 -0.095686 -2.591032 -0.464744 10 1 0 0.471770 -1.182253 -1.440927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080093 0.000000 3 H 1.080979 1.805435 0.000000 4 C 1.333989 2.126443 2.130980 0.000000 5 H 2.118296 2.490915 3.100335 1.094161 0.000000 6 C 2.481153 3.474491 2.779439 1.469623 2.164689 7 H 3.336266 4.239430 3.734042 2.164689 2.450442 8 C 3.059393 4.118240 2.925364 2.481153 3.336266 9 H 4.118240 5.185596 3.915616 3.474491 4.239430 10 H 2.925364 3.915616 2.545811 2.779439 3.734042 6 7 8 9 10 6 C 0.000000 7 H 1.094161 0.000000 8 C 1.333989 2.118296 0.000000 9 H 2.126443 2.490915 1.080093 0.000000 10 H 2.130980 3.100335 1.080979 1.805435 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309621 1.498034 -0.488391 2 1 0 0.763194 2.477930 -0.462407 3 1 0 -0.149623 1.264081 -1.438590 4 6 0 0.309621 0.666396 0.554635 5 1 0 0.775734 0.948369 1.503538 6 6 0 -0.309621 -0.666396 0.554635 7 1 0 -0.775734 -0.948369 1.503538 8 6 0 -0.309621 -1.498034 -0.488391 9 1 0 -0.763194 -2.477930 -0.462407 10 1 0 0.149623 -1.264081 -1.438590 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2311854 5.6809540 4.6083144 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6437220475 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displacement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002924 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.35D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464844826204E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000148797 -0.000079947 0.000107855 2 1 -0.000005902 0.000056233 -0.000104236 3 1 0.000022308 0.000050440 -0.000040124 4 6 0.000089319 0.000257055 0.000120809 5 1 0.000109011 -0.000101155 -0.000084303 6 6 -0.000089319 -0.000257055 0.000120809 7 1 -0.000109011 0.000101155 -0.000084303 8 6 0.000148797 0.000079947 0.000107855 9 1 0.000005902 -0.000056233 -0.000104236 10 1 -0.000022308 -0.000050440 -0.000040124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257055 RMS 0.000108552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191253 RMS 0.000078363 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 9.2819D-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 0.29108 0.34022 Eigenvalues --- 0.34451 0.37486 0.54657 0.90940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.76322674D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.13097 -2.13097 Iteration 1 RMS(Cart)= 0.03186960 RMS(Int)= 0.00044720 Iteration 2 RMS(Cart)= 0.00066146 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 4.46D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04108 0.00005 -0.00070 0.00040 -0.00030 2.04078 R2 2.04275 0.00001 0.00033 0.00032 0.00065 2.04340 R3 2.52087 0.00007 -0.00223 0.00038 -0.00186 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 2.06766 -0.00007 -0.00008 -0.00035 -0.00043 2.06723 R7 2.52087 0.00007 -0.00223 0.00038 -0.00186 2.51902 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 2.14931 0.00010 0.00229 0.00109 0.00338 2.15269 A3 2.15599 0.00001 0.00215 -0.00002 0.00213 2.15812 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 1.99678 -0.00001 -0.00022 -0.00041 -0.00064 1.99614 A8 2.17169 -0.00009 -0.00280 -0.00115 -0.00395 2.16774 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 0.00431 0.00001 -0.00256 0.00080 -0.00175 0.00256 D2 3.13082 0.00002 -0.00446 0.00439 -0.00007 3.13075 D3 -3.12791 -0.00003 0.00064 -0.00481 -0.00417 -3.13207 D4 -0.00140 -0.00001 -0.00126 -0.00122 -0.00248 -0.00388 D5 -2.50753 0.00012 0.03231 0.02924 0.06156 -2.44597 D6 0.64823 0.00010 0.03408 0.02585 0.05994 0.70817 D7 0.61989 0.00013 0.03055 0.03264 0.06318 0.68307 D8 -2.50753 0.00012 0.03231 0.02924 0.06156 -2.44597 D9 3.13082 0.00002 -0.00446 0.00439 -0.00007 3.13075 D10 -0.00140 -0.00001 -0.00126 -0.00122 -0.00248 -0.00388 D11 0.00431 0.00001 -0.00256 0.00080 -0.00175 0.00256 D12 -3.12791 -0.00003 0.00064 -0.00481 -0.00417 -3.13207 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.083169 0.001800 NO RMS Displacement 0.031906 0.001200 NO Predicted change in Energy=-1.637729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100653 1.529709 -0.485591 2 1 0 0.095869 2.591447 -0.466982 3 1 0 -0.514200 1.192859 -1.426212 4 6 0 0.136199 0.722561 0.548489 5 1 0 0.547784 1.104320 1.487396 6 6 0 -0.136199 -0.722561 0.548489 7 1 0 -0.547784 -1.104320 1.487396 8 6 0 0.100653 -1.529709 -0.485591 9 1 0 -0.095869 -2.591447 -0.466982 10 1 0 0.514200 -1.192859 -1.426212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079932 0.000000 3 H 1.081322 1.802319 0.000000 4 C 1.333007 2.127332 2.131582 0.000000 5 H 2.119930 2.497071 3.102379 1.093932 0.000000 6 C 2.478569 3.473857 2.776897 1.470571 2.164919 7 H 3.321251 4.229961 3.710427 2.164919 2.465433 8 C 3.066033 4.121200 2.945366 2.478569 3.321251 9 H 4.121200 5.186438 3.926333 3.473857 4.229961 10 H 2.945366 3.926333 2.597932 2.776897 3.710427 6 7 8 9 10 6 C 0.000000 7 H 1.093932 0.000000 8 C 1.333007 2.119930 0.000000 9 H 2.127332 2.497071 1.079932 0.000000 10 H 2.131582 3.102379 1.081322 1.802319 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334140 1.496159 -0.483697 2 1 0 0.821663 2.459605 -0.465088 3 1 0 -0.157522 1.289379 -1.424318 4 6 0 0.334140 0.654977 0.550383 5 1 0 0.836564 0.905400 1.489290 6 6 0 -0.334140 -0.654977 0.550383 7 1 0 -0.836564 -0.905400 1.489290 8 6 0 -0.334140 -1.496159 -0.483697 9 1 0 -0.821663 -2.459605 -0.465088 10 1 0 0.157522 -1.289379 -1.424318 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3190008 5.6531589 4.6182538 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6396670173 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displacement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000000 0.000000 0.010789 Ang= 1.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=5.41D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464653387653E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000184213 0.000714533 -0.000885362 2 1 0.000085584 0.000159333 0.000224736 3 1 -0.000035970 -0.000232936 0.000191247 4 6 0.000174697 -0.000545288 0.000557007 5 1 -0.000007497 0.000047779 -0.000087628 6 6 -0.000174697 0.000545288 0.000557007 7 1 0.000007497 -0.000047779 -0.000087628 8 6 0.000184213 -0.000714533 -0.000885362 9 1 -0.000085584 -0.000159333 0.000224736 10 1 0.000035970 0.000232936 0.000191247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885362 RMS 0.000378755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776126 RMS 0.000239072 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 3.7222D-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 0.03044 0.15614 0.15999 0.16000 Eigenvalues --- 0.16000 0.16161 0.18518 0.22000 0.22495 Eigenvalues --- 0.27778 0.28210 0.28776 0.29108 0.34022 Eigenvalues --- 0.35070 0.39050 0.54657 0.81357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.80608380D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15052 0.00547 -0.15599 Iteration 1 RMS(Cart)= 0.01717758 RMS(Int)= 0.00012241 Iteration 2 RMS(Cart)= 0.00018909 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 8.02D-14 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04078 0.00018 -0.00010 0.00028 0.00019 2.04096 R2 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 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 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R7 2.51902 0.00078 -0.00044 0.00064 0.00019 2.51921 R8 2.04078 0.00018 -0.00010 0.00028 0.00019 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 2.15269 -0.00011 0.00068 -0.00012 0.00056 2.15325 A3 2.15812 -0.00024 0.00048 -0.00090 -0.00042 2.15770 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 1.99614 -0.00002 -0.00011 -0.00007 -0.00018 1.99596 A8 2.16774 0.00021 -0.00080 -0.00010 -0.00090 2.16684 A9 2.11924 -0.00018 0.00091 0.00014 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 0.00256 0.00000 -0.00045 -0.00039 -0.00084 0.00171 D2 3.13075 -0.00004 -0.00034 -0.00262 -0.00296 3.12779 D3 -3.13207 0.00007 -0.00058 0.00249 0.00191 -3.13017 D4 -0.00388 0.00003 -0.00047 0.00026 -0.00021 -0.00409 D5 -2.44597 0.00007 0.01163 0.01948 0.03111 -2.41487 D6 0.70817 0.00011 0.01152 0.02156 0.03308 0.74125 D7 0.68307 0.00003 0.01175 0.01739 0.02914 0.71221 D8 -2.44597 0.00007 0.01163 0.01948 0.03111 -2.41487 D9 3.13075 -0.00004 -0.00034 -0.00262 -0.00296 3.12779 D10 -0.00388 0.00003 -0.00047 0.00026 -0.00021 -0.00409 D11 0.00256 0.00000 -0.00045 -0.00039 -0.00084 0.00171 D12 -3.13207 0.00007 -0.00058 0.00249 0.00191 -3.13017 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.043742 0.001800 NO RMS Displacement 0.017196 0.001200 NO Predicted change in Energy=-4.885507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106136 1.533047 -0.483446 2 1 0 0.095789 2.593878 -0.465296 3 1 0 -0.537347 1.200979 -1.417819 4 6 0 0.141738 0.721695 0.544876 5 1 0 0.569547 1.097448 1.478785 6 6 0 -0.141738 -0.721695 0.544876 7 1 0 -0.569547 -1.097448 1.478785 8 6 0 0.106136 -1.533047 -0.483446 9 1 0 -0.095789 -2.593878 -0.465296 10 1 0 0.537347 -1.200979 -1.417819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080030 0.000000 3 H 1.081326 1.802312 0.000000 4 C 1.333109 2.127823 2.131441 0.000000 5 H 2.120529 2.498640 3.102620 1.093799 0.000000 6 C 2.478422 3.474175 2.775852 1.470963 2.165039 7 H 3.314303 4.224691 3.697853 2.165039 2.472874 8 C 3.073433 4.126978 2.960071 2.478422 3.314303 9 H 4.126978 5.191293 3.937412 3.474175 4.224691 10 H 2.960071 3.937412 2.631420 2.775852 3.697853 6 7 8 9 10 6 C 0.000000 7 H 1.093799 0.000000 8 C 1.333109 2.120529 0.000000 9 H 2.127823 2.498640 1.080030 0.000000 10 H 2.131441 3.102620 1.081326 1.802312 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346415 1.497162 -0.481063 2 1 0 0.849478 2.452706 -0.462913 3 1 0 -0.163002 1.305574 -1.415436 4 6 0 0.346415 0.648791 0.547259 5 1 0 0.865343 0.883152 1.481168 6 6 0 -0.346415 -0.648791 0.547259 7 1 0 -0.865343 -0.883152 1.481168 8 6 0 -0.346415 -1.497162 -0.481063 9 1 0 -0.849478 -2.452706 -0.462913 10 1 0 0.163002 -1.305574 -1.415436 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3979349 5.6272453 4.6180080 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6248589106 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displacement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 0.005176 Ang= 0.59 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=2.79D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464587318395E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000280968 0.000575656 -0.000606043 2 1 0.000170016 0.000063591 0.000230767 3 1 0.000048405 -0.000266934 0.000161280 4 6 -0.000101721 -0.000477902 0.000297054 5 1 0.000049971 0.000051147 -0.000083059 6 6 0.000101721 0.000477902 0.000297054 7 1 -0.000049971 -0.000051147 -0.000083059 8 6 0.000280968 -0.000575656 -0.000606043 9 1 -0.000170016 -0.000063591 0.000230767 10 1 -0.000048405 0.000266934 0.000161280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606043 RMS 0.000294665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403296 RMS 0.000169839 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 1.8760D-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 0.18881 0.21880 0.22000 Eigenvalues --- 0.27452 0.28210 0.28771 0.29108 0.34022 Eigenvalues --- 0.34619 0.40521 0.54657 0.76896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.89872312D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75038 -0.39943 -1.69901 1.34806 Iteration 1 RMS(Cart)= 0.01722869 RMS(Int)= 0.00012152 Iteration 2 RMS(Cart)= 0.00016687 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 8.04D-14 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04096 0.00010 0.00048 -0.00028 0.00020 2.04116 R2 2.04341 -0.00008 0.00002 -0.00026 -0.00024 2.04317 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 2.06698 -0.00003 -0.00029 0.00015 -0.00014 2.06684 R7 2.51921 0.00040 0.00091 -0.00056 0.00035 2.51956 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 2.15325 -0.00016 0.00016 -0.00089 -0.00073 2.15251 A3 2.15770 -0.00023 -0.00093 -0.00081 -0.00173 2.15597 A4 2.12029 -0.00016 0.00051 -0.00035 0.00016 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 1.99596 0.00001 -0.00022 0.00040 0.00018 1.99614 A8 2.16684 0.00015 -0.00029 -0.00005 -0.00033 2.16651 A9 2.12029 -0.00016 0.00051 -0.00035 0.00016 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 0.00171 0.00003 0.00037 -0.00044 -0.00007 0.00165 D2 3.12779 0.00007 0.00058 0.00028 0.00087 3.12866 D3 -3.13017 -0.00005 -0.00044 -0.00096 -0.00140 -3.13157 D4 -0.00409 -0.00001 -0.00023 -0.00024 -0.00046 -0.00455 D5 -2.41487 0.00004 0.02450 0.00795 0.03245 -2.38241 D6 0.74125 0.00001 0.02430 0.00728 0.03158 0.77282 D7 0.71221 0.00007 0.02471 0.00862 0.03333 0.74553 D8 -2.41487 0.00004 0.02450 0.00795 0.03245 -2.38241 D9 3.12779 0.00007 0.00058 0.00028 0.00087 3.12866 D10 -0.00409 -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 0.043010 0.001800 NO RMS Displacement 0.017242 0.001200 NO Predicted change in Energy=-3.647060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112797 1.536749 -0.481155 2 1 0 0.096782 2.596199 -0.462794 3 1 0 -0.560107 1.208120 -1.409009 4 6 0 0.146170 0.720909 0.541102 5 1 0 0.591452 1.091112 1.468955 6 6 0 -0.146170 -0.720909 0.541102 7 1 0 -0.591452 -1.091112 1.468955 8 6 0 0.112797 -1.536749 -0.481155 9 1 0 -0.096782 -2.596199 -0.462794 10 1 0 0.560107 -1.208120 -1.409009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080137 0.000000 3 H 1.081202 1.803771 0.000000 4 C 1.333292 2.127665 2.130525 0.000000 5 H 2.120728 2.498327 3.102008 1.093726 0.000000 6 C 2.478536 3.474197 2.774064 1.471158 2.165276 7 H 3.307218 4.219192 3.683766 2.165276 2.482209 8 C 3.081765 4.133019 2.974562 2.478536 3.307218 9 H 4.133019 5.196005 3.947510 3.474197 4.219192 10 H 2.974562 3.947510 2.663287 2.774064 3.683766 6 7 8 9 10 6 C 0.000000 7 H 1.093726 0.000000 8 C 1.333292 2.120728 0.000000 9 H 2.127665 2.498327 1.080137 0.000000 10 H 2.130525 3.102008 1.081202 1.803771 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357430 1.498854 -0.478277 2 1 0 0.877722 2.445244 -0.459917 3 1 0 -0.168342 1.320960 -1.406132 4 6 0 0.357430 0.642900 0.543980 5 1 0 0.893847 0.861034 1.471833 6 6 0 -0.357430 -0.642900 0.543980 7 1 0 -0.893847 -0.861034 1.471833 8 6 0 -0.357430 -1.498854 -0.478277 9 1 0 -0.877722 -2.445244 -0.459917 10 1 0 0.168342 -1.320960 -1.406132 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4900912 5.5995534 4.6172649 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6109769016 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displacement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 0.004840 Ang= 0.55 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=2.83D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464531841729E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000099526 0.000213495 -0.000231431 2 1 0.000069931 -0.000012797 0.000134400 3 1 0.000014311 -0.000132912 0.000060501 4 6 -0.000064819 -0.000304067 0.000051052 5 1 0.000010390 0.000009850 -0.000014523 6 6 0.000064819 0.000304067 0.000051052 7 1 -0.000010390 -0.000009850 -0.000014523 8 6 0.000099526 -0.000213495 -0.000231431 9 1 -0.000069931 0.000012797 0.000134400 10 1 -0.000014311 0.000132912 0.000060501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304067 RMS 0.000129968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235769 RMS 0.000077303 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 1.9535D-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 0.03823 0.11434 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16312 0.21530 0.22000 Eigenvalues --- 0.27365 0.28210 0.28791 0.29108 0.34022 Eigenvalues --- 0.34532 0.39539 0.54657 0.78511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.99028224D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55048 -0.70645 -0.02147 0.39521 -0.21778 Iteration 1 RMS(Cart)= 0.00350308 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 4.04D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04116 0.00000 0.00006 -0.00007 -0.00001 2.04116 R2 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 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 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R7 2.51956 0.00007 0.00026 0.00001 0.00028 2.51983 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 0.00190 0.00028 0.00218 1.97686 A2 2.15251 -0.00011 -0.00086 -0.00026 -0.00112 2.15140 A3 2.15597 -0.00009 -0.00105 -0.00001 -0.00106 2.15491 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 1.99614 -0.00001 0.00022 -0.00019 0.00003 1.99617 A8 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 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 0.00190 0.00028 0.00218 1.97686 D1 0.00165 0.00001 0.00014 0.00002 0.00016 0.00181 D2 3.12866 0.00002 0.00049 -0.00034 0.00015 3.12881 D3 -3.13157 -0.00002 -0.00026 -0.00006 -0.00032 -3.13189 D4 -0.00455 -0.00001 0.00009 -0.00042 -0.00033 -0.00488 D5 -2.38241 0.00001 0.00539 0.00104 0.00643 -2.37598 D6 0.77282 0.00000 0.00507 0.00137 0.00644 0.77927 D7 0.74553 0.00001 0.00571 0.00071 0.00642 0.75196 D8 -2.38241 0.00001 0.00539 0.00104 0.00643 -2.37598 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 0.008503 0.001800 NO RMS Displacement 0.003504 0.001200 NO Predicted change in Energy=-7.430403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114267 1.537686 -0.480916 2 1 0 0.097203 2.596734 -0.461220 3 1 0 -0.564607 1.209291 -1.407322 4 6 0 0.146928 0.720559 0.539935 5 1 0 0.595547 1.089714 1.466624 6 6 0 -0.146928 -0.720559 0.539935 7 1 0 -0.595547 -1.089714 1.466624 8 6 0 0.114267 -1.537686 -0.480916 9 1 0 -0.097203 -2.596734 -0.461220 10 1 0 0.564607 -1.209291 -1.407322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080134 0.000000 3 H 1.081146 1.805021 0.000000 4 C 1.333438 2.127162 2.130012 0.000000 5 H 2.120714 2.497206 3.101584 1.093749 0.000000 6 C 2.478482 3.473664 2.773190 1.470772 2.164974 7 H 3.305718 4.217391 3.680482 2.164974 2.483669 8 C 3.083852 4.134502 2.977411 2.478482 3.305718 9 H 4.134502 5.197105 3.949607 3.473664 4.217391 10 H 2.977411 3.949607 2.669206 2.773190 3.680482 6 7 8 9 10 6 C 0.000000 7 H 1.093749 0.000000 8 C 1.333438 2.120714 0.000000 9 H 2.127162 2.497206 1.080134 0.000000 10 H 2.130012 3.101584 1.081146 1.805021 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359344 1.499469 -0.477729 2 1 0 0.883225 2.443847 -0.458033 3 1 0 -0.169602 1.323782 -1.404135 4 6 0 0.359344 0.641611 0.543122 5 1 0 0.899060 0.856647 1.469811 6 6 0 -0.359344 -0.641611 0.543122 7 1 0 -0.899060 -0.856647 1.469811 8 6 0 -0.359344 -1.499469 -0.477729 9 1 0 -0.883225 -2.443847 -0.458033 10 1 0 0.169602 -1.323782 -1.404135 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170543 5.5936221 4.6171852 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098673437 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displacement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000869 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=5.48D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464522576778E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000002372 0.000004417 -0.000000994 2 1 0.000006224 -0.000010995 0.000013741 3 1 0.000004950 -0.000012738 0.000007222 4 6 -0.000021799 0.000029604 -0.000024553 5 1 0.000008888 0.000004216 0.000004585 6 6 0.000021799 -0.000029604 -0.000024553 7 1 -0.000008888 -0.000004216 0.000004585 8 6 0.000002372 -0.000004417 -0.000000994 9 1 -0.000006224 0.000010995 0.000013741 10 1 -0.000004950 0.000012738 0.000007222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029604 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= -9.26D-07 DEPred=-7.43D-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 0.29108 0.34022 Eigenvalues --- 0.34919 0.39225 0.54657 0.77707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.73558331D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00459 0.03115 -0.09334 0.04945 0.00814 Iteration 1 RMS(Cart)= 0.00059461 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.98D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R2 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 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 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R7 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 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 2.15140 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A3 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 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 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A8 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 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 0.00181 0.00000 0.00006 -0.00014 -0.00007 0.00173 D2 3.12881 0.00000 0.00020 -0.00007 0.00013 3.12894 D3 -3.13189 -0.00001 -0.00013 0.00000 -0.00013 -3.13202 D4 -0.00488 0.00000 0.00001 0.00006 0.00007 -0.00481 D5 -2.37598 0.00000 -0.00110 0.00006 -0.00105 -2.37703 D6 0.77927 -0.00001 -0.00124 0.00000 -0.00124 0.77803 D7 0.75196 0.00000 -0.00097 0.00012 -0.00086 0.75110 D8 -2.37598 0.00000 -0.00110 0.00006 -0.00105 -2.37703 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=-1.328159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -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) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2659 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4673 -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) 114.372 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1461 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4772 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2659 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4673 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2655 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1034 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2677 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4441 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.2798 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1337 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.6488 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0839 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1337 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2677 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2798 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.1034 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114267 1.537686 -0.480916 2 1 0 0.097203 2.596734 -0.461220 3 1 0 -0.564607 1.209291 -1.407322 4 6 0 0.146928 0.720559 0.539935 5 1 0 0.595547 1.089714 1.466624 6 6 0 -0.146928 -0.720559 0.539935 7 1 0 -0.595547 -1.089714 1.466624 8 6 0 0.114267 -1.537686 -0.480916 9 1 0 -0.097203 -2.596734 -0.461220 10 1 0 0.564607 -1.209291 -1.407322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080134 0.000000 3 H 1.081146 1.805021 0.000000 4 C 1.333438 2.127162 2.130012 0.000000 5 H 2.120714 2.497206 3.101584 1.093749 0.000000 6 C 2.478482 3.473664 2.773190 1.470772 2.164974 7 H 3.305718 4.217391 3.680482 2.164974 2.483669 8 C 3.083852 4.134502 2.977411 2.478482 3.305718 9 H 4.134502 5.197105 3.949607 3.473664 4.217391 10 H 2.977411 3.949607 2.669206 2.773190 3.680482 6 7 8 9 10 6 C 0.000000 7 H 1.093749 0.000000 8 C 1.333438 2.120714 0.000000 9 H 2.127162 2.497206 1.080134 0.000000 10 H 2.130012 3.101584 1.081146 1.805021 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359344 1.499469 -0.477729 2 1 0 0.883225 2.443847 -0.458033 3 1 0 -0.169602 1.323782 -1.404135 4 6 0 0.359344 0.641611 0.543122 5 1 0 0.899060 0.856647 1.469811 6 6 0 -0.359344 -0.641611 0.543122 7 1 0 -0.899060 -0.856647 1.469811 8 6 0 -0.359344 -1.499469 -0.477729 9 1 0 -0.883225 -2.443847 -0.458033 10 1 0 0.169602 -1.323782 -1.404135 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170543 5.5936221 4.6171852 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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 0.851162 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846222 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.858766 0.000000 0.000000 0.000000 8 C 0.000000 4.331150 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331150 2 H 0.148838 3 H 0.153778 4 C -0.112700 5 H 0.141234 6 C -0.112700 7 H 0.141234 8 C -0.331150 9 H 0.148838 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 8 C -0.028534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1428 Tot= 0.1428 N-N= 7.060986734372D+01 E-N=-1.143402805627D+02 KE=-1.311227008296D+01 Symmetry A KE=-7.239364380665D+00 Symmetry B KE=-5.872905702294D+00 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C4H6|AP3714|24-Nov-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.1142669037,1.5376860607,-0.4809161123|H,0.09720268 66,2.5967339346,-0.4612202269|H,-0.5646066994,1.2092906961,-1.40732222 64|C,0.1469284377,0.7205587165,0.5399346753|H,0.5955469123,1.089714199 ,1.4666238903|C,-0.1469284377,-0.7205587165,0.5399346753|H,-0.59554691 23,-1.089714199,1.4666238903|C,0.1142669037,-1.5376860607,-0.480916112 3|H,-0.0972026866,-2.5967339346,-0.4612202269|H,0.5646066994,-1.209290 6961,-1.4073222264||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RM SD=5.477e-009|RMSF=1.338e-005|Dipole=0.,0.,0.0561682|PG=C02 [X(C4H6)]| |@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 13:07:46 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displacement.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1142669037,1.5376860607,-0.4809161123 H,0,0.0972026866,2.5967339346,-0.4612202269 H,0,-0.5646066994,1.2092906961,-1.4073222264 C,0,0.1469284377,0.7205587165,0.5399346753 H,0,0.5955469123,1.089714199,1.4666238903 C,0,-0.1469284377,-0.7205587165,0.5399346753 H,0,-0.5955469123,-1.089714199,1.4666238903 C,0,0.1142669037,-1.5376860607,-0.4809161123 H,0,-0.0972026866,-2.5967339346,-0.4612202269 H,0,0.5646066994,-1.2092906961,-1.4073222264 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 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) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2655 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2659 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4673 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) 114.372 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1461 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4772 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2659 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4673 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2655 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.1034 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 179.2677 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.4441 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.2798 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.1337 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.6488 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0839 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.1337 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.2677 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -0.2798 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.1034 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -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 -0.114267 1.537686 -0.480916 2 1 0 0.097203 2.596734 -0.461220 3 1 0 -0.564607 1.209291 -1.407322 4 6 0 0.146928 0.720559 0.539935 5 1 0 0.595547 1.089714 1.466624 6 6 0 -0.146928 -0.720559 0.539935 7 1 0 -0.595547 -1.089714 1.466624 8 6 0 0.114267 -1.537686 -0.480916 9 1 0 -0.097203 -2.596734 -0.461220 10 1 0 0.564607 -1.209291 -1.407322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080134 0.000000 3 H 1.081146 1.805021 0.000000 4 C 1.333438 2.127162 2.130012 0.000000 5 H 2.120714 2.497206 3.101584 1.093749 0.000000 6 C 2.478482 3.473664 2.773190 1.470772 2.164974 7 H 3.305718 4.217391 3.680482 2.164974 2.483669 8 C 3.083852 4.134502 2.977411 2.478482 3.305718 9 H 4.134502 5.197105 3.949607 3.473664 4.217391 10 H 2.977411 3.949607 2.669206 2.773190 3.680482 6 7 8 9 10 6 C 0.000000 7 H 1.093749 0.000000 8 C 1.333438 2.120714 0.000000 9 H 2.127162 2.497206 1.080134 0.000000 10 H 2.130012 3.101584 1.081146 1.805021 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359344 1.499469 -0.477729 2 1 0 0.883225 2.443847 -0.458033 3 1 0 -0.169602 1.323782 -1.404135 4 6 0 0.359344 0.641611 0.543122 5 1 0 0.899060 0.856647 1.469811 6 6 0 -0.359344 -0.641611 0.543122 7 1 0 -0.899060 -0.856647 1.469811 8 6 0 -0.359344 -1.499469 -0.477729 9 1 0 -0.883225 -2.443847 -0.458033 10 1 0 0.169602 -1.323782 -1.404135 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170543 5.5936221 4.6171852 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098673437 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex1\butadiene_manual_displacement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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) = 0.464522576783E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-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=871930. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.61D-01 Max=3.25D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.14D-02 Max=2.39D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.12D-03 Max=2.95D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=8.10D-04 Max=3.42D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.06D-05 Max=2.69D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.03D-06 Max=3.14D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=1.03D-06 Max=3.31D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 10 RMS=1.63D-07 Max=5.99D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 1 RMS=1.55D-08 Max=8.04D-08 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=9.16D-09 NDo= 18 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) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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 0.851162 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846222 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.858766 0.000000 0.000000 0.000000 8 C 0.000000 4.331150 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.331150 2 H 0.148838 3 H 0.153778 4 C -0.112700 5 H 0.141234 6 C -0.112700 7 H 0.141234 8 C -0.331150 9 H 0.148838 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 8 C -0.028534 APT charges: 1 1 C -0.427477 2 H 0.195526 3 H 0.168172 4 C -0.085357 5 H 0.149128 6 C -0.085357 7 H 0.149128 8 C -0.427477 9 H 0.195526 10 H 0.168172 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063779 4 C 0.063772 6 C 0.063772 8 C -0.063779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1428 Tot= 0.1428 N-N= 7.060986734372D+01 E-N=-1.143402805647D+02 KE=-1.311227008349D+01 Symmetry A KE=-7.239364380733D+00 Symmetry B KE=-5.872905702761D+00 Exact polarizability: 12.855 8.410 48.586 0.000 0.000 36.596 Approx polarizability: 8.334 5.257 29.230 0.000 0.000 29.161 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5985 -0.2322 -0.0025 2.3655 2.5823 6.5085 Low frequencies --- 77.8484 282.0084 431.2547 Diagonal vibrational polarizability: 4.7848434 2.6614916 2.9994725 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 B Frequencies -- 77.8480 282.0084 431.2547 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7323 7.4250 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.06 0.08 0.19 0.05 0.05 0.03 -0.02 2 1 -0.08 -0.01 -0.05 0.00 0.23 0.35 0.45 -0.19 -0.02 3 1 0.32 -0.28 -0.18 0.33 0.30 -0.11 -0.20 0.35 0.07 4 6 -0.10 0.05 0.06 -0.07 0.04 -0.08 -0.09 -0.03 -0.07 5 1 -0.37 0.28 0.17 -0.24 0.05 0.04 0.15 -0.18 -0.16 6 6 0.10 -0.05 0.06 0.07 -0.04 -0.08 -0.09 -0.03 0.07 7 1 0.37 -0.28 0.17 0.24 -0.05 0.04 0.15 -0.18 0.16 8 6 -0.05 0.09 -0.06 -0.08 -0.19 0.05 0.05 0.03 0.02 9 1 0.08 0.01 -0.05 0.00 -0.23 0.35 0.45 -0.19 0.02 10 1 -0.32 0.28 -0.18 -0.33 -0.30 -0.11 -0.20 0.35 -0.07 4 5 6 B A A Frequencies -- 601.7762 675.1920 915.3963 Red. masses -- 1.7104 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8425 0.5702 5.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.03 0.01 0.02 -0.02 0.06 0.11 0.01 2 1 0.24 -0.19 -0.38 0.48 -0.23 -0.17 -0.11 0.18 -0.52 3 1 -0.34 -0.17 0.24 -0.30 0.25 0.12 -0.13 -0.33 0.16 4 6 0.00 0.09 0.14 -0.10 0.06 0.02 0.04 0.07 0.01 5 1 0.06 -0.04 0.12 -0.05 0.10 -0.01 -0.03 -0.01 0.06 6 6 0.00 0.09 -0.14 0.10 -0.06 0.02 -0.04 -0.07 0.01 7 1 0.06 -0.04 -0.12 0.05 -0.10 -0.01 0.03 0.01 0.06 8 6 0.00 -0.05 -0.03 -0.01 -0.02 -0.02 -0.06 -0.11 0.01 9 1 0.24 -0.19 0.38 -0.48 0.23 -0.17 0.11 -0.18 -0.52 10 1 -0.34 -0.17 -0.24 0.30 -0.25 0.12 0.13 0.33 0.16 7 8 9 B A B Frequencies -- 935.3011 972.9030 1038.6593 Red. masses -- 1.1660 1.3853 1.5465 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9667 4.8003 38.6605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.02 0.01 -0.02 -0.07 -0.09 -0.03 2 1 0.20 -0.12 0.03 -0.07 0.06 0.02 0.15 -0.17 0.42 3 1 -0.16 0.20 0.05 0.19 -0.06 -0.10 0.18 0.30 -0.20 4 6 0.07 -0.03 -0.02 -0.09 0.08 0.05 0.02 0.07 0.08 5 1 -0.45 0.35 0.19 0.56 -0.22 -0.26 0.25 0.13 -0.08 6 6 0.07 -0.03 0.02 0.09 -0.08 0.05 0.02 0.07 -0.08 7 1 -0.45 0.35 -0.19 -0.56 0.22 -0.26 0.25 0.13 0.08 8 6 -0.03 0.00 0.00 -0.02 -0.01 -0.02 -0.07 -0.09 0.03 9 1 0.20 -0.12 -0.03 0.07 -0.06 0.02 0.15 -0.17 -0.42 10 1 -0.16 0.20 -0.05 -0.19 0.06 -0.10 0.18 0.30 0.20 10 11 12 A B A Frequencies -- 1045.2128 1046.9006 1136.8833 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1542 134.8335 0.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.04 -0.09 0.06 0.05 -0.01 0.02 -0.05 2 1 -0.39 0.21 0.18 0.38 -0.20 -0.21 0.00 0.04 0.04 3 1 -0.41 0.22 0.19 0.40 -0.26 -0.18 0.08 0.25 -0.12 4 6 -0.03 0.01 0.01 0.02 -0.02 -0.02 0.12 0.07 0.06 5 1 -0.01 0.03 0.00 0.03 -0.03 -0.02 0.18 0.58 -0.11 6 6 0.03 -0.01 0.01 0.02 -0.02 0.02 -0.12 -0.07 0.06 7 1 0.01 -0.03 0.00 0.03 -0.03 0.02 -0.18 -0.58 -0.11 8 6 -0.10 0.05 -0.04 -0.09 0.06 -0.05 0.01 -0.02 -0.05 9 1 0.39 -0.21 0.18 0.38 -0.20 0.21 0.00 -0.04 0.04 10 1 0.41 -0.22 0.19 0.40 -0.26 0.18 -0.08 -0.25 -0.12 13 14 15 B A B Frequencies -- 1259.3199 1285.9171 1328.6338 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2116 10.9288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 0.03 0.01 0.06 0.00 0.02 -0.03 2 1 -0.02 0.01 -0.05 0.03 -0.02 0.08 0.16 -0.08 0.46 3 1 0.05 0.19 -0.12 -0.08 -0.32 0.16 -0.17 -0.43 0.15 4 6 0.04 0.03 0.01 -0.06 -0.08 -0.05 0.01 0.03 -0.03 5 1 -0.21 -0.56 0.28 0.16 0.48 -0.29 -0.06 -0.12 0.04 6 6 0.04 0.03 -0.01 0.06 0.08 -0.05 0.01 0.03 0.03 7 1 -0.21 -0.56 -0.28 -0.16 -0.48 -0.29 -0.06 -0.12 -0.04 8 6 -0.03 0.00 0.05 -0.03 -0.01 0.06 0.00 0.02 0.03 9 1 -0.02 0.01 0.05 -0.03 0.02 0.08 0.16 -0.08 -0.46 10 1 0.05 0.19 0.12 0.08 0.32 0.16 -0.17 -0.43 -0.15 16 17 18 A B A Frequencies -- 1350.5101 1778.3494 1789.4348 Red. masses -- 1.2727 8.4039 9.0931 Frc consts -- 1.3676 15.6590 17.1551 IR Inten -- 24.4670 2.3431 0.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.06 0.00 -0.25 0.30 0.00 0.25 -0.29 2 1 -0.19 0.07 -0.49 -0.14 -0.17 -0.03 0.08 0.18 -0.01 3 1 0.16 0.39 -0.12 0.13 0.07 0.16 -0.10 -0.08 -0.18 4 6 -0.04 -0.07 0.00 0.02 0.27 -0.33 -0.07 -0.37 0.28 5 1 0.03 0.09 -0.06 -0.17 -0.19 -0.06 0.08 -0.04 0.20 6 6 0.04 0.07 0.00 0.02 0.27 0.33 0.07 0.37 0.28 7 1 -0.03 -0.09 -0.06 -0.17 -0.19 0.06 -0.08 0.04 0.20 8 6 -0.01 0.03 0.06 0.00 -0.25 -0.30 0.00 -0.25 -0.29 9 1 0.19 -0.07 -0.49 -0.14 -0.17 0.03 -0.08 -0.18 -0.01 10 1 -0.16 -0.39 -0.12 0.13 0.07 -0.16 0.10 0.08 -0.18 19 20 21 B A B Frequencies -- 2721.5307 2723.5554 2746.5700 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8126 IR Inten -- 34.6003 0.0591 73.5013 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.03 -0.03 -0.03 -0.02 -0.02 -0.02 2 1 -0.18 -0.35 0.02 0.20 0.38 -0.02 0.14 0.26 -0.01 3 1 -0.21 -0.05 -0.38 0.21 0.05 0.39 0.11 0.02 0.21 4 6 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.02 -0.01 -0.04 5 1 0.19 0.08 0.33 -0.17 -0.07 -0.29 0.29 0.11 0.50 6 6 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.02 -0.01 0.04 7 1 0.19 0.08 -0.33 0.17 0.07 -0.29 0.29 0.11 -0.50 8 6 0.03 0.03 -0.03 0.03 0.03 -0.03 -0.02 -0.02 0.02 9 1 -0.18 -0.35 -0.02 -0.20 -0.38 -0.02 0.14 0.26 0.01 10 1 -0.21 -0.05 0.38 -0.21 -0.05 0.39 0.11 0.02 -0.21 22 23 24 A B A Frequencies -- 2752.6378 2784.5542 2790.5846 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8380 IR Inten -- 128.2817 140.9044 74.7663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 2 1 0.12 0.22 -0.01 0.24 0.44 0.01 -0.24 -0.44 -0.01 3 1 0.10 0.02 0.20 -0.24 -0.08 -0.42 0.24 0.08 0.43 4 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.31 0.12 0.53 -0.02 -0.01 -0.04 0.01 0.00 0.02 6 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.31 -0.12 0.53 -0.02 -0.01 0.04 -0.01 0.00 0.02 8 6 0.02 0.02 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 9 1 -0.12 -0.22 -0.01 0.24 0.44 -0.01 0.24 0.44 -0.01 10 1 -0.10 -0.02 0.20 -0.24 -0.08 0.42 -0.24 -0.08 0.43 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87492 322.64267 390.87477 X 0.29075 0.00000 0.95680 Y 0.95680 0.00000 -0.29075 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03265 0.26845 0.22159 Rotational constants (GHZ): 21.51705 5.59362 4.61719 Zero-point vibrational energy 206182.0 (Joules/Mol) 49.27867 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.01 405.75 620.48 865.82 971.45 (Kelvin) 1317.05 1345.69 1399.79 1494.40 1503.83 1506.25 1635.72 1811.88 1850.15 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= 0.051966 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= 0.098419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 68.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.496 Vibrational 50.587 10.206 7.865 Vibration 1 0.599 1.964 3.944 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 0.125080D-23 -23.902811 -55.038256 Total V=0 0.165449D+13 12.218664 28.134514 Vib (Bot) 0.435076D-35 -35.361435 -81.422713 Vib (Bot) 1 0.264633D+01 0.422644 0.973173 Vib (Bot) 2 0.681035D+00 -0.166831 -0.384142 Vib (Bot) 3 0.403632D+00 -0.394015 -0.907252 Vib (Bot) 4 0.247678D+00 -0.606112 -1.395624 Vib (V=0) 0.575493D+01 0.760040 1.750057 Vib (V=0) 1 0.319315D+01 0.504219 1.161008 Vib (V=0) 2 0.134487D+01 0.128681 0.296299 Vib (V=0) 3 0.114259D+01 0.057889 0.133295 Vib (V=0) 4 0.105798D+01 0.024479 0.056364 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184082D+05 4.265012 9.820554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002371 0.000004417 -0.000000995 2 1 0.000006224 -0.000010995 0.000013741 3 1 0.000004950 -0.000012738 0.000007222 4 6 -0.000021801 0.000029603 -0.000024552 5 1 0.000008888 0.000004216 0.000004584 6 6 0.000021801 -0.000029603 -0.000024552 7 1 -0.000008888 -0.000004216 0.000004584 8 6 0.000002371 -0.000004417 -0.000000995 9 1 -0.000006224 0.000010995 0.000013741 10 1 -0.000004950 0.000012738 0.000007222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029603 RMS 0.000013381 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028848 RMS 0.000010625 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 0.14007 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)= 0.00063872 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R2 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 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 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R7 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 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 2.15140 -0.00001 0.00000 -0.00014 -0.00014 2.15126 A3 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 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 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A8 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 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 0.00181 0.00000 0.00000 -0.00007 -0.00007 0.00174 D2 3.12881 0.00000 0.00000 0.00012 0.00012 3.12893 D3 -3.13189 -0.00001 0.00000 -0.00014 -0.00014 -3.13203 D4 -0.00488 0.00000 0.00000 0.00004 0.00004 -0.00484 D5 -2.37598 0.00000 0.00000 -0.00112 -0.00112 -2.37710 D6 0.77927 -0.00001 0.00000 -0.00129 -0.00129 0.77798 D7 0.75196 0.00000 0.00000 -0.00094 -0.00094 0.75101 D8 -2.37598 0.00000 0.00000 -0.00112 -0.00112 -2.37710 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 0.001605 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-1.350766D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -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) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2659 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4673 -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) 114.372 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1461 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4772 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2659 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4673 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2655 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1034 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2677 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4441 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.2798 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1337 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.6488 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0839 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1337 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2677 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2798 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.1034 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C4H6|AP3714|24-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.1142669037,1.5376860607,-0.4809161123|H,0.097 2026866,2.5967339346,-0.4612202269|H,-0.5646066994,1.2092906961,-1.407 3222264|C,0.1469284377,0.7205587165,0.5399346753|H,0.5955469123,1.0897 14199,1.4666238903|C,-0.1469284377,-0.7205587165,0.5399346753|H,-0.595 5469123,-1.089714199,1.4666238903|C,0.1142669037,-1.5376860607,-0.4809 161123|H,-0.0972026866,-2.5967339346,-0.4612202269|H,0.5646066994,-1.2 092906961,-1.4073222264||Version=EM64W-G09RevD.01|State=1-A|HF=0.04645 23|RMSD=7.464e-010|RMSF=1.338e-005|ZeroPoint=0.0785306|Thermal=0.08344 75|Dipole=0.,0.,0.0561682|DipoleDeriv=-0.4115584,0.0157257,-0.0096915, 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LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 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 Nov 24 13:07:52 2016.