Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Butadie ne 1- SE1 opt.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 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=700000,71=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=700000,71=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 0.20208 1.86947 3.14905 H 0.73524 0.94177 3.14905 H -0.86792 1.86947 3.14905 C 0.87735 3.04445 3.14905 H 0.34419 3.97216 3.14905 C 2.41735 3.04445 3.14905 H 2.55243 4.10589 3.14905 C 3.49768 2.22625 3.14905 H 3.36891 1.16403 3.14905 H 4.48281 2.6439 3.14905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 97.2523 estimate D2E/DX2 ! ! A8 A(4,6,8) 142.8611 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202076 1.869474 3.149048 2 1 0 0.735240 0.941769 3.149048 3 1 0 -0.867924 1.869474 3.149048 4 6 0 0.877350 3.044451 3.149048 5 1 0 0.344187 3.972156 3.149048 6 6 0 2.417350 3.044451 3.149048 7 1 0 2.552426 4.105891 3.149048 8 6 0 3.497682 2.226251 3.149048 9 1 0 3.368914 1.164028 3.149048 10 1 0 4.482807 2.643897 3.149048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.244335 3.648813 4.086607 1.983062 2.212286 8 C 3.314861 3.046470 4.380160 2.745102 3.604541 9 H 3.244460 2.643036 4.295166 3.121520 4.127295 10 H 4.350217 4.116005 5.406482 3.627638 4.346545 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434207 -1.627318 0.000000 2 1 0 0.625312 -1.776719 0.000000 3 1 0 -1.091681 -2.471491 0.000000 4 6 0 -0.946271 -0.372584 0.000000 5 1 0 -2.005789 -0.223183 0.000000 6 6 0 0.000000 0.842394 0.000000 7 1 0 -0.754420 1.601175 0.000000 8 6 0 1.309338 1.191965 0.000000 9 1 0 2.068254 0.437679 0.000000 10 1 0 1.585160 2.225803 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.1728045 5.0037547 4.1151593 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.1516873350 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state 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= 19 J= 16 Cut=1.00D-07 Err=1.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.765040028906E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.29501 -1.14102 -0.88646 -0.71165 -0.61093 Alpha occ. eigenvalues -- -0.54719 -0.52849 -0.46391 -0.42731 -0.42214 Alpha occ. eigenvalues -- -0.34659 Alpha virt. eigenvalues -- 0.01742 0.07679 0.12524 0.15791 0.16311 Alpha virt. eigenvalues -- 0.17429 0.18469 0.19692 0.20426 0.21111 Alpha virt. eigenvalues -- 0.21777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208291 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884232 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865703 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149637 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 0.909138 0.000000 0.000000 0.000000 8 C 0.000000 4.192565 0.000000 0.000000 9 H 0.000000 0.000000 0.889149 0.000000 10 H 0.000000 0.000000 0.000000 0.876854 Mulliken charges: 1 1 C -0.208291 2 H 0.115768 3 H 0.110728 4 C -0.135160 5 H 0.134297 6 C -0.149637 7 H 0.090862 8 C -0.192565 9 H 0.110851 10 H 0.123146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018206 4 C -0.000863 6 C -0.058775 8 C 0.041432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1126 Y= -0.0581 Z= 0.0000 Tot= 0.1268 N-N= 6.915168733500D+01 E-N=-1.100222708705D+02 KE=-1.336671178954D+01 Symmetry A' KE=-1.197582027415D+01 Symmetry A" KE=-1.390891515398D+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 0.024360374 0.044278905 0.000000000 2 1 0.005401522 -0.019289237 0.000000000 3 1 -0.019668977 -0.005279679 0.000000000 4 6 0.055743929 -0.078390820 0.000000000 5 1 -0.000029023 0.019837088 0.000000000 6 6 -0.040420501 0.001976942 0.000000000 7 1 0.022516656 0.029772717 0.000000000 8 6 -0.068474346 0.022434774 0.000000000 9 1 0.002969448 -0.020220705 0.000000000 10 1 0.017600919 0.004880015 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.078390820 RMS 0.027074316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065807824 RMS 0.020644120 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01463 0.01623 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-4.26907741D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.11948442 RMS(Int)= 0.00327572 Iteration 2 RMS(Cart)= 0.00520345 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01942 0.00000 0.03744 0.03744 2.05945 R2 2.02201 0.01967 0.00000 0.03793 0.03793 2.05994 R3 2.56096 -0.02212 0.00000 -0.03041 -0.03041 2.53054 R4 2.02201 0.01721 0.00000 0.03319 0.03319 2.05520 R5 2.91018 -0.06581 0.00000 -0.16062 -0.16062 2.74956 R6 2.02201 0.03238 0.00000 0.06244 0.06244 2.08444 R7 2.56096 -0.04247 0.00000 -0.05840 -0.05840 2.50256 R8 2.02201 0.01972 0.00000 0.03802 0.03802 2.06003 R9 2.02201 0.01811 0.00000 0.03492 0.03492 2.05693 A1 2.09241 -0.00688 0.00000 -0.02716 -0.02716 2.06525 A2 2.09836 0.00308 0.00000 0.01218 0.01218 2.11054 A3 2.09241 0.00380 0.00000 0.01498 0.01498 2.10740 A4 2.09836 0.00597 0.00000 0.02717 0.02717 2.12553 A5 2.09241 0.00800 0.00000 0.02437 0.02437 2.11678 A6 2.09241 -0.01397 0.00000 -0.05154 -0.05154 2.04088 A7 1.69737 0.04288 0.00000 0.14757 0.14757 1.84494 A8 2.49340 -0.04820 0.00000 -0.14682 -0.14682 2.34657 A9 2.09241 0.00532 0.00000 -0.00075 -0.00075 2.09167 A10 2.09836 0.00565 0.00000 0.02231 0.02231 2.12067 A11 2.09241 -0.00042 0.00000 -0.00167 -0.00167 2.09075 A12 2.09241 -0.00523 0.00000 -0.02065 -0.02065 2.07177 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.065808 0.000450 NO RMS Force 0.020644 0.000300 NO Maximum Displacement 0.394176 0.001800 NO RMS Displacement 0.122165 0.001200 NO Predicted change in Energy=-2.241493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301815 1.854801 3.149048 2 1 0 0.865433 0.922049 3.149048 3 1 0 -0.786943 1.801314 3.149048 4 6 0 0.929096 3.037900 3.149048 5 1 0 0.380656 3.977056 3.149048 6 6 0 2.381613 3.122928 3.149048 7 1 0 2.617671 4.200413 3.149048 8 6 0 3.362642 2.233353 3.149048 9 1 0 3.160325 1.162172 3.149048 10 1 0 4.397801 2.569857 3.149048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089813 0.000000 3 H 1.090071 1.871752 0.000000 4 C 1.339106 2.116809 2.115168 0.000000 5 H 2.123719 3.093230 2.469239 1.087566 0.000000 6 C 2.435920 2.672577 3.433135 1.455004 2.175630 7 H 3.296222 3.717257 4.164981 2.050054 2.248138 8 C 3.084147 2.820561 4.172016 2.563092 3.454379 9 H 2.941227 2.307420 3.998679 2.914918 3.956025 10 H 4.157933 3.897806 5.241396 3.500140 4.256484 6 7 8 9 10 6 C 0.000000 7 H 1.103039 0.000000 8 C 1.324296 2.103403 0.000000 9 H 2.109729 3.086322 1.090120 0.000000 10 H 2.090669 2.414037 1.088480 1.874279 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482750 -1.526104 0.000000 2 1 0 0.584573 -1.746360 0.000000 3 1 0 -1.183292 -2.361267 0.000000 4 6 0 -0.924566 -0.261982 0.000000 5 1 0 -1.986274 -0.026238 0.000000 6 6 0 0.000000 0.861502 0.000000 7 1 0 -0.630153 1.766821 0.000000 8 6 0 1.319264 0.976836 0.000000 9 1 0 1.967719 0.100555 0.000000 10 1 0 1.775737 1.964976 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8380099 5.6865659 4.5117237 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0040511518 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Butadiene 1- SE1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999243 0.000000 0.000000 0.038900 Ang= 4.46 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 6 Cut=1.00D-07 Err=9.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.541050640485E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0040 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 -0.000866230 0.011765959 0.000000000 2 1 -0.000848284 -0.006690541 0.000000000 3 1 -0.004756269 -0.004325800 0.000000000 4 6 0.012851280 -0.032743722 0.000000000 5 1 -0.003361553 0.008323578 0.000000000 6 6 -0.015061795 0.032515664 0.000000000 7 1 0.011576589 0.005825341 0.000000000 8 6 -0.010545741 -0.006025080 0.000000000 9 1 0.003582371 -0.006214236 0.000000000 10 1 0.007429632 -0.002431164 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032743722 RMS 0.010418008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024501878 RMS 0.007392444 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= -2.24D-02 DEPred=-2.24D-02 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.99D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01517 0.01586 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13755 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16219 0.18839 0.22209 Eigenvalues --- 0.33344 0.36614 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37992 0.53915 0.65066 RFO step: Lambda=-6.44433684D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.29162. Iteration 1 RMS(Cart)= 0.06876023 RMS(Int)= 0.00224542 Iteration 2 RMS(Cart)= 0.00384465 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00529 0.01092 0.00807 0.01899 2.07844 R2 2.05994 0.00496 0.01106 0.00684 0.01790 2.07784 R3 2.53054 0.00237 -0.00887 0.01275 0.00388 2.53443 R4 2.05520 0.00888 0.00968 0.02139 0.03107 2.08627 R5 2.74956 -0.00163 -0.04684 0.03947 -0.00737 2.74219 R6 2.08444 0.00817 0.01821 0.01126 0.02946 2.11391 R7 2.50256 0.01020 -0.01703 0.03780 0.02077 2.52332 R8 2.06003 0.00544 0.01109 0.00844 0.01953 2.07956 R9 2.05693 0.00631 0.01018 0.01222 0.02240 2.07933 A1 2.06525 -0.00568 -0.00792 -0.03357 -0.04149 2.02376 A2 2.11054 0.00294 0.00355 0.01809 0.02165 2.13218 A3 2.10740 0.00274 0.00437 0.01547 0.01984 2.12724 A4 2.12553 -0.00430 0.00792 -0.03262 -0.02469 2.10083 A5 2.11678 0.01126 0.00711 0.05599 0.06309 2.17988 A6 2.04088 -0.00696 -0.01503 -0.02337 -0.03840 2.00248 A7 1.84494 0.02274 0.04303 0.09861 0.14164 1.98658 A8 2.34657 -0.02450 -0.04282 -0.09144 -0.13426 2.21232 A9 2.09167 0.00176 -0.00022 -0.00717 -0.00738 2.08428 A10 2.12067 0.00326 0.00651 0.01671 0.02321 2.14388 A11 2.09075 0.00311 -0.00049 0.02465 0.02416 2.11491 A12 2.07177 -0.00637 -0.00602 -0.04136 -0.04738 2.02439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.024502 0.000450 NO RMS Force 0.007392 0.000300 NO Maximum Displacement 0.175453 0.001800 NO RMS Displacement 0.069884 0.001200 NO Predicted change in Energy=-5.435639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327224 1.835486 3.149048 2 1 0 0.882051 0.885821 3.149048 3 1 0 -0.769165 1.752238 3.149048 4 6 0 0.947335 3.024677 3.149048 5 1 0 0.360812 3.959996 3.149048 6 6 0 2.386491 3.210509 3.149048 7 1 0 2.703547 4.283267 3.149048 8 6 0 3.315969 2.251835 3.149048 9 1 0 3.067480 1.179804 3.149048 10 1 0 4.388366 2.498212 3.149048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099862 0.000000 3 H 1.099544 1.864723 0.000000 4 C 1.341162 2.139853 2.136696 0.000000 5 H 2.124776 3.118051 2.480129 1.104006 0.000000 6 C 2.476140 2.769028 3.476307 1.451104 2.159886 7 H 3.411531 3.854930 4.297189 2.160631 2.364934 8 C 3.017606 2.791049 4.115570 2.491529 3.413323 9 H 2.817609 2.205114 3.879114 2.810440 3.880144 10 H 4.114861 3.859281 5.211199 3.481072 4.284624 6 7 8 9 10 6 C 0.000000 7 H 1.118631 0.000000 8 C 1.335285 2.121739 0.000000 9 H 2.141847 3.124729 1.100454 0.000000 10 H 2.124822 2.454595 1.100334 1.866264 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528751 -1.501506 0.000000 2 1 0 0.529728 -1.800365 0.000000 3 1 0 -1.260485 -2.322216 0.000000 4 6 0 -0.907375 -0.214899 0.000000 5 1 0 -1.978724 0.051635 0.000000 6 6 0 0.000000 0.917520 0.000000 7 1 0 -0.516059 1.910001 0.000000 8 6 0 1.334513 0.872138 0.000000 9 1 0 1.899442 -0.072242 0.000000 10 1 0 1.935778 1.793668 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7540311 5.8613286 4.5705261 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9252863841 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Butadiene 1- SE1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.000000 0.000000 0.024318 Ang= 2.79 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 6 Cut=1.00D-07 Err=5.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.490752826559E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 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 0.003488720 0.007002519 0.000000000 2 1 -0.002158823 0.000765205 0.000000000 3 1 0.002059057 -0.000466726 0.000000000 4 6 -0.000062789 -0.008887830 0.000000000 5 1 -0.000272512 -0.000245988 0.000000000 6 6 0.000712449 0.009290551 0.000000000 7 1 -0.001964899 -0.007767282 0.000000000 8 6 -0.001845439 0.000233267 0.000000000 9 1 0.001645519 0.001976768 0.000000000 10 1 -0.001601283 -0.001900484 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009290551 RMS 0.003252215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008040652 RMS 0.002327207 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= -5.03D-03 DEPred=-5.44D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 8.4853D-01 6.9749D-01 Trust test= 9.25D-01 RLast= 2.32D-01 DXMaxT set to 6.97D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01519 0.01522 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13287 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16463 0.18738 0.22260 Eigenvalues --- 0.33218 0.36827 0.37230 0.37230 0.37230 Eigenvalues --- 0.37305 0.42340 0.54812 0.64485 RFO step: Lambda=-5.23892305D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.05294. Iteration 1 RMS(Cart)= 0.01167048 RMS(Int)= 0.00007890 Iteration 2 RMS(Cart)= 0.00010658 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.62D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07844 -0.00175 0.00101 -0.00467 -0.00366 2.07477 R2 2.07784 -0.00202 0.00095 -0.00544 -0.00449 2.07335 R3 2.53443 -0.00804 0.00021 -0.01587 -0.01567 2.51876 R4 2.08627 -0.00006 0.00164 0.00021 0.00186 2.08813 R5 2.74219 -0.00279 -0.00039 -0.01072 -0.01111 2.73108 R6 2.11391 -0.00801 0.00156 -0.02224 -0.02068 2.09322 R7 2.52332 -0.00148 0.00110 -0.00298 -0.00189 2.52144 R8 2.07956 -0.00230 0.00103 -0.00622 -0.00518 2.07437 R9 2.07933 -0.00199 0.00119 -0.00532 -0.00413 2.07520 A1 2.02376 -0.00145 -0.00220 -0.00984 -0.01204 2.01172 A2 2.13218 0.00162 0.00115 0.01080 0.01195 2.14413 A3 2.12724 -0.00016 0.00105 -0.00096 0.00009 2.12733 A4 2.10083 -0.00116 -0.00131 -0.00656 -0.00787 2.09296 A5 2.17988 0.00156 0.00334 0.00804 0.01138 2.19125 A6 2.00248 -0.00040 -0.00203 -0.00148 -0.00351 1.99897 A7 1.98658 0.00159 0.00750 0.00919 0.01668 2.00327 A8 2.21232 -0.00250 -0.00711 -0.01317 -0.02028 2.19204 A9 2.08428 0.00092 -0.00039 0.00399 0.00360 2.08788 A10 2.14388 0.00057 0.00123 0.00387 0.00510 2.14898 A11 2.11491 0.00127 0.00128 0.00856 0.00984 2.12475 A12 2.02439 -0.00184 -0.00251 -0.01243 -0.01494 2.00945 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008041 0.000450 NO RMS Force 0.002327 0.000300 NO Maximum Displacement 0.027167 0.001800 NO RMS Displacement 0.011707 0.001200 NO Predicted change in Energy=-2.752526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338877 1.837731 3.149048 2 1 0 0.882139 0.883633 3.149048 3 1 0 -0.755067 1.753672 3.149048 4 6 0 0.954190 3.020075 3.149048 5 1 0 0.359038 3.951092 3.149048 6 6 0 2.385151 3.222614 3.149048 7 1 0 2.703872 4.283454 3.149048 8 6 0 3.306157 2.257176 3.149048 9 1 0 3.055091 1.188562 3.149048 10 1 0 4.380659 2.483836 3.149048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097923 0.000000 3 H 1.097169 1.854025 0.000000 4 C 1.332872 2.137656 2.127284 0.000000 5 H 2.113457 3.111742 2.463714 1.104988 0.000000 6 C 2.470857 2.780265 3.466808 1.445223 2.153094 7 H 3.402170 3.857136 4.285331 2.158128 2.368272 8 C 2.996779 2.786123 4.092316 2.472602 3.399244 9 H 2.792711 2.194243 3.851837 2.787153 3.860087 10 H 4.093098 3.847115 5.187371 3.468175 4.280920 6 7 8 9 10 6 C 0.000000 7 H 1.107685 0.000000 8 C 1.334287 2.113895 0.000000 9 H 2.141539 3.114758 1.097712 0.000000 10 H 2.127874 2.459724 1.098148 1.853339 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534805 -1.489600 0.000000 2 1 0 0.515521 -1.809368 0.000000 3 1 0 -1.271736 -2.302442 0.000000 4 6 0 -0.900336 -0.207830 0.000000 5 1 0 -1.972496 0.059511 0.000000 6 6 0 0.000000 0.922685 0.000000 7 1 0 -0.497492 1.912366 0.000000 8 6 0 1.332532 0.854271 0.000000 9 1 0 1.884514 -0.094563 0.000000 10 1 0 1.957342 1.757345 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7904382 5.9297072 4.6137927 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0664026521 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Butadiene 1- SE1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.003901 Ang= 0.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 8 Cut=1.00D-07 Err=7.63D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488383860718E-01 A.U. after 10 cycles NFock= 9 Conv=0.17D-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 -0.001353765 -0.002866700 0.000000000 2 1 -0.000627735 -0.000299672 0.000000000 3 1 -0.000315712 -0.000419418 0.000000000 4 6 -0.001994340 0.002834085 0.000000000 5 1 -0.000358291 0.000270337 0.000000000 6 6 0.003601650 0.002855681 0.000000000 7 1 -0.000701219 -0.001271597 0.000000000 8 6 0.001584771 -0.000721891 0.000000000 9 1 0.000311880 0.000037695 0.000000000 10 1 -0.000147241 -0.000418520 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601650 RMS 0.001285620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004671414 RMS 0.001237580 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.37D-04 DEPred=-2.75D-04 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 1.1730D+00 1.4762D-01 Trust test= 8.61D-01 RLast= 4.92D-02 DXMaxT set to 6.97D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01512 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11740 0.16000 0.16000 Eigenvalues --- 0.16010 0.16103 0.16373 0.19097 0.22366 Eigenvalues --- 0.35993 0.36498 0.37186 0.37230 0.37230 Eigenvalues --- 0.37331 0.38701 0.56997 0.80390 RFO step: Lambda=-7.58092477D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.12459. Iteration 1 RMS(Cart)= 0.00692905 RMS(Int)= 0.00001134 Iteration 2 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07477 -0.00005 0.00046 -0.00052 -0.00007 2.07471 R2 2.07335 0.00035 0.00056 0.00024 0.00080 2.07415 R3 2.51876 0.00424 0.00195 0.00227 0.00422 2.52299 R4 2.08813 0.00042 -0.00023 0.00140 0.00117 2.08929 R5 2.73108 0.00467 0.00138 0.00737 0.00876 2.73983 R6 2.09322 -0.00142 0.00258 -0.00725 -0.00467 2.08855 R7 2.52144 0.00201 0.00023 0.00075 0.00098 2.52242 R8 2.07437 -0.00011 0.00065 -0.00101 -0.00036 2.07401 R9 2.07520 -0.00023 0.00051 -0.00120 -0.00069 2.07451 A1 2.01172 -0.00075 0.00150 -0.00649 -0.00499 2.00673 A2 2.14413 0.00069 -0.00149 0.00623 0.00474 2.14887 A3 2.12733 0.00006 -0.00001 0.00026 0.00025 2.12759 A4 2.09296 -0.00064 0.00098 -0.00302 -0.00204 2.09092 A5 2.19125 0.00095 -0.00142 0.00527 0.00385 2.19510 A6 1.99897 -0.00031 0.00044 -0.00225 -0.00181 1.99716 A7 2.00327 -0.00079 -0.00208 0.00068 -0.00140 2.00186 A8 2.19204 0.00095 0.00253 -0.00142 0.00110 2.19314 A9 2.08788 -0.00015 -0.00045 0.00075 0.00030 2.08818 A10 2.14898 0.00015 -0.00064 0.00199 0.00136 2.15034 A11 2.12475 0.00032 -0.00123 0.00328 0.00206 2.12681 A12 2.00945 -0.00047 0.00186 -0.00528 -0.00341 2.00604 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004671 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.023757 0.001800 NO RMS Displacement 0.006931 0.001200 NO Predicted change in Energy=-4.271205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333604 1.836361 3.149048 2 1 0 0.869567 0.878183 3.149048 3 1 0 -0.760981 1.755142 3.149048 4 6 0 0.953354 3.018908 3.149048 5 1 0 0.358650 3.950943 3.149048 6 6 0 2.388705 3.223492 3.149048 7 1 0 2.704199 4.282717 3.149048 8 6 0 3.312074 2.259592 3.149048 9 1 0 3.064721 1.190308 3.149048 10 1 0 4.386216 2.486198 3.149048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097889 0.000000 3 H 1.097593 1.851416 0.000000 4 C 1.335106 2.142363 2.129800 0.000000 5 H 2.114731 3.114946 2.464775 1.105605 0.000000 6 C 2.479430 2.794325 3.475136 1.449857 2.156457 7 H 3.406520 3.867392 4.289068 2.159322 2.368897 8 C 3.008390 2.806088 4.104174 2.477926 3.403437 9 H 2.806490 2.217233 3.867173 2.793143 3.865737 10 H 4.104382 3.866850 5.198853 3.473949 4.285647 6 7 8 9 10 6 C 0.000000 7 H 1.105212 0.000000 8 C 1.334808 2.112474 0.000000 9 H 2.142623 3.113353 1.097521 0.000000 10 H 2.129238 2.461029 1.097784 1.850859 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333688 -0.863049 0.000000 2 1 0 1.890582 0.083117 0.000000 3 1 0 1.956045 -1.767142 0.000000 4 6 0 0.000000 -0.924564 0.000000 5 1 0 -0.504687 -1.908258 0.000000 6 6 0 -0.900791 0.211509 0.000000 7 1 0 -1.974502 -0.050485 0.000000 8 6 0 -0.534408 1.495049 0.000000 9 1 0 0.513609 1.820951 0.000000 10 1 0 -1.271978 2.308143 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8049638 5.8874627 4.5888840 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9999450580 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Butadiene 1- SE1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.783141 0.000000 0.000000 -0.621845 Ang= -76.90 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 6 Cut=1.00D-07 Err=4.47D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487998265042E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-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 0.000487514 0.000000445 0.000000000 2 1 -0.000096504 0.000139088 0.000000000 3 1 -0.000060268 -0.000022508 0.000000000 4 6 0.000178869 0.000522563 0.000000000 5 1 0.000049759 -0.000175055 0.000000000 6 6 -0.000427130 -0.000172737 0.000000000 7 1 -0.000392608 0.000145167 0.000000000 8 6 0.000309381 -0.000335759 0.000000000 9 1 -0.000076443 -0.000046688 0.000000000 10 1 0.000027430 -0.000054515 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522563 RMS 0.000201358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619323 RMS 0.000211835 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.86D-05 DEPred=-4.27D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.1730D+00 4.3537D-02 Trust test= 9.03D-01 RLast= 1.45D-02 DXMaxT set to 6.97D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01513 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11947 0.15671 0.16000 Eigenvalues --- 0.16010 0.16039 0.16386 0.19093 0.22822 Eigenvalues --- 0.35356 0.36953 0.37188 0.37230 0.37268 Eigenvalues --- 0.38251 0.41127 0.58072 0.81358 RFO step: Lambda=-4.26310241D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.08641. Iteration 1 RMS(Cart)= 0.00172411 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.75D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07471 -0.00017 0.00001 -0.00043 -0.00042 2.07429 R2 2.07415 0.00006 -0.00007 0.00025 0.00018 2.07433 R3 2.52299 -0.00026 -0.00036 0.00039 0.00003 2.52301 R4 2.08929 -0.00017 -0.00010 -0.00032 -0.00042 2.08887 R5 2.73983 -0.00062 -0.00076 -0.00034 -0.00110 2.73874 R6 2.08855 0.00003 0.00040 -0.00043 -0.00002 2.08853 R7 2.52242 0.00050 -0.00009 0.00110 0.00102 2.52344 R8 2.07401 0.00006 0.00003 0.00010 0.00013 2.07415 R9 2.07451 0.00002 0.00006 -0.00006 0.00000 2.07451 A1 2.00673 -0.00002 0.00043 -0.00065 -0.00022 2.00651 A2 2.14887 0.00001 -0.00041 0.00055 0.00014 2.14901 A3 2.12759 0.00001 -0.00002 0.00010 0.00008 2.12767 A4 2.09092 0.00017 0.00018 0.00035 0.00053 2.09145 A5 2.19510 -0.00044 -0.00033 -0.00139 -0.00172 2.19338 A6 1.99716 0.00027 0.00016 0.00104 0.00120 1.99836 A7 2.00186 -0.00040 0.00012 -0.00279 -0.00267 1.99919 A8 2.19314 -0.00007 -0.00010 0.00024 0.00015 2.19329 A9 2.08818 0.00047 -0.00003 0.00255 0.00252 2.09070 A10 2.15034 -0.00013 -0.00012 -0.00061 -0.00073 2.14961 A11 2.12681 0.00013 -0.00018 0.00088 0.00071 2.12751 A12 2.00604 0.00000 0.00030 -0.00027 0.00002 2.00606 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.004566 0.001800 NO RMS Displacement 0.001724 0.001200 NO Predicted change in Energy=-2.475431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335019 1.836812 3.149048 2 1 0 0.871760 0.879326 3.149048 3 1 0 -0.759567 1.754328 3.149048 4 6 0 0.953515 3.020034 3.149048 5 1 0 0.358427 3.951559 3.149048 6 6 0 2.388425 3.223593 3.149048 7 1 0 2.701783 4.283440 3.149048 8 6 0 3.311675 2.258833 3.149048 9 1 0 3.062979 1.189787 3.149048 10 1 0 4.386092 2.484131 3.149048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097666 0.000000 3 H 1.097689 1.851177 0.000000 4 C 1.335122 2.142268 2.129943 0.000000 5 H 2.114877 3.114824 2.465306 1.105381 0.000000 6 C 2.477829 2.792107 3.473988 1.449277 2.156577 7 H 3.404050 3.864839 4.286881 2.156997 2.366740 8 C 3.006423 2.802896 4.102381 2.477972 3.403967 9 H 2.803642 2.213104 3.864009 2.792785 3.865487 10 H 4.102464 3.863409 5.197154 3.474159 4.286657 6 7 8 9 10 6 C 0.000000 7 H 1.105201 0.000000 8 C 1.335347 2.114475 0.000000 9 H 2.142754 3.114668 1.097593 0.000000 10 H 2.130136 2.464632 1.097785 1.850934 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535068 -1.494411 0.000000 2 1 0 0.513336 -1.819556 0.000000 3 1 0 -1.272334 -2.307651 0.000000 4 6 0 -0.900809 -0.210361 0.000000 5 1 0 -1.973670 0.055791 0.000000 6 6 0 0.000000 0.924957 0.000000 7 1 0 -0.502177 1.909480 0.000000 8 6 0 1.333794 0.860570 0.000000 9 1 0 1.889211 -0.086120 0.000000 10 1 0 1.958130 1.763530 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7804932 5.8946291 4.5920427 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0060608821 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\Butadiene 1- SE1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.783639 0.000000 0.000000 0.621216 Ang= 76.81 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 6 Cut=1.00D-07 Err=1.19D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487973850530E-01 A.U. after 8 cycles NFock= 7 Conv=0.67D-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 0.000086910 0.000058893 0.000000000 2 1 -0.000025221 0.000011692 0.000000000 3 1 -0.000012435 -0.000011442 0.000000000 4 6 -0.000183900 0.000032009 0.000000000 5 1 0.000002592 -0.000077306 0.000000000 6 6 0.000440981 -0.000327956 0.000000000 7 1 -0.000029352 0.000049604 0.000000000 8 6 -0.000195314 0.000259427 0.000000000 9 1 -0.000041085 0.000003452 0.000000000 10 1 -0.000043176 0.000001628 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440981 RMS 0.000124802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384397 RMS 0.000077158 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= -2.44D-06 DEPred=-2.48D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-03 DXNew= 1.1730D+00 1.4060D-02 Trust test= 9.86D-01 RLast= 4.69D-03 DXMaxT set to 6.97D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12088 0.12821 0.16006 Eigenvalues --- 0.16022 0.16162 0.16244 0.19221 0.22058 Eigenvalues --- 0.35995 0.36679 0.37183 0.37229 0.37255 Eigenvalues --- 0.38599 0.44230 0.68554 0.82586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.76560083D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98521 0.01479 Iteration 1 RMS(Cart)= 0.00045139 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.40D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07429 -0.00002 0.00001 -0.00011 -0.00011 2.07418 R2 2.07433 0.00001 0.00000 0.00005 0.00005 2.07438 R3 2.52301 -0.00008 0.00000 -0.00010 -0.00010 2.52292 R4 2.08887 -0.00007 0.00001 -0.00022 -0.00022 2.08865 R5 2.73874 0.00013 0.00002 0.00041 0.00042 2.73916 R6 2.08853 0.00004 0.00000 0.00009 0.00009 2.08861 R7 2.52344 -0.00038 -0.00002 -0.00055 -0.00056 2.52288 R8 2.07415 0.00001 0.00000 0.00002 0.00002 2.07417 R9 2.07451 -0.00004 0.00000 -0.00012 -0.00012 2.07440 A1 2.00651 -0.00002 0.00000 -0.00015 -0.00015 2.00636 A2 2.14901 0.00002 0.00000 0.00012 0.00012 2.14913 A3 2.12767 0.00000 0.00000 0.00003 0.00003 2.12770 A4 2.09145 -0.00002 -0.00001 -0.00010 -0.00011 2.09134 A5 2.19338 -0.00005 0.00003 -0.00039 -0.00036 2.19301 A6 1.99836 0.00006 -0.00002 0.00049 0.00048 1.99883 A7 1.99919 -0.00002 0.00004 -0.00049 -0.00045 1.99874 A8 2.19329 -0.00004 0.00000 -0.00016 -0.00016 2.19313 A9 2.09070 0.00007 -0.00004 0.00065 0.00061 2.09132 A10 2.14961 -0.00005 0.00001 -0.00038 -0.00037 2.14924 A11 2.12751 0.00001 -0.00001 0.00017 0.00016 2.12768 A12 2.00606 0.00004 0.00000 0.00021 0.00021 2.00627 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001653 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-2.222966D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.1054 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4493 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.1052 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3353 -DE/DX = -0.0004 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9644 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1292 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9065 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8313 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6713 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.4975 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 114.5452 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6662 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.7885 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.1636 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8975 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9389 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335019 1.836812 3.149048 2 1 0 0.871760 0.879326 3.149048 3 1 0 -0.759567 1.754328 3.149048 4 6 0 0.953515 3.020034 3.149048 5 1 0 0.358427 3.951559 3.149048 6 6 0 2.388425 3.223593 3.149048 7 1 0 2.701783 4.283440 3.149048 8 6 0 3.311675 2.258833 3.149048 9 1 0 3.062979 1.189787 3.149048 10 1 0 4.386092 2.484131 3.149048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097666 0.000000 3 H 1.097689 1.851177 0.000000 4 C 1.335122 2.142268 2.129943 0.000000 5 H 2.114877 3.114824 2.465306 1.105381 0.000000 6 C 2.477829 2.792107 3.473988 1.449277 2.156577 7 H 3.404050 3.864839 4.286881 2.156997 2.366740 8 C 3.006423 2.802896 4.102381 2.477972 3.403967 9 H 2.803642 2.213104 3.864009 2.792785 3.865487 10 H 4.102464 3.863409 5.197154 3.474159 4.286657 6 7 8 9 10 6 C 0.000000 7 H 1.105201 0.000000 8 C 1.335347 2.114475 0.000000 9 H 2.142754 3.114668 1.097593 0.000000 10 H 2.130136 2.464632 1.097785 1.850934 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535068 -1.494411 0.000000 2 1 0 0.513336 -1.819556 0.000000 3 1 0 -1.272334 -2.307651 0.000000 4 6 0 -0.900809 -0.210361 0.000000 5 1 0 -1.973670 0.055791 0.000000 6 6 0 0.000000 0.924957 0.000000 7 1 0 -0.502177 1.909480 0.000000 8 6 0 1.333794 0.860570 0.000000 9 1 0 1.889211 -0.086120 0.000000 10 1 0 1.958130 1.763530 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7804932 5.8946291 4.5920427 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.32728 -1.12523 -0.88837 -0.70105 -0.61965 Alpha occ. eigenvalues -- -0.55138 -0.51391 -0.44831 -0.44169 -0.43759 Alpha occ. eigenvalues -- -0.34376 Alpha virt. eigenvalues -- 0.01703 0.08501 0.14492 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16930 0.18711 0.18930 0.20811 0.21075 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207951 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888013 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136309 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880356 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136340 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 0.880343 0.000000 0.000000 0.000000 8 C 0.000000 4.208008 0.000000 0.000000 9 H 0.000000 0.000000 0.888011 0.000000 10 H 0.000000 0.000000 0.000000 0.887363 Mulliken charges: 1 1 C -0.207951 2 H 0.111987 3 H 0.112693 4 C -0.136309 5 H 0.119644 6 C -0.136340 7 H 0.119657 8 C -0.208008 9 H 0.111989 10 H 0.112637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016729 4 C -0.016665 6 C -0.016683 8 C 0.016619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0327 Y= -0.0257 Z= 0.0000 Tot= 0.0415 N-N= 7.000606088210D+01 E-N=-1.117192432065D+02 KE=-1.339885821312D+01 Symmetry A' KE=-1.198973131252D+01 Symmetry A" KE=-1.409126900601D+00 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RAM1|ZDO|C4H6|RW1813|14-Dec-2015|0 ||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,0.3350192663,1.8368118519,3.14904809|H,0.8717599484,0.8793 258776,3.14904809|H,-0.7595666323,1.7543284592,3.14904809|C,0.95351474 12,3.0200338027,3.14904809|H,0.3584274649,3.9515588268,3.14904809|C,2. 38842488,3.2235933538,3.14904809|H,2.7017825734,4.2834402009,3.1490480 9|C,3.311674686,2.2588329506,3.14904809|H,3.0629793258,1.1897866845,3. 14904809|H,4.3860919763,2.484131402,3.14904809||Version=EM64W-G09RevD. 01|State=1-A'|HF=0.0487974|RMSD=6.701e-009|RMSF=1.248e-004|Dipole=0.00 2376,-0.0161685,0.|PG=CS [SG(C4H6)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 13:26:02 2015.