Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5080. 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 30-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadien e\cis-butadiene_start.chk Default route: MaxDisk=10GB -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 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=1/1,2,3; 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=1,135=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 -4.88525 1.59016 0. H -4.4299 1.89442 -0.91923 C -5.63105 2.47235 0.70858 H -6.56559 2.1693 1.13248 H -5.28417 3.47538 0.84461 C -4.37193 0.13823 0. H -3.75689 -0.20983 -0.80342 C -4.69652 -0.70015 1.01407 H -5.6836 -1.10768 1.08106 H -3.9632 -0.95543 1.75025 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 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(2,1,6) 97.2523 estimate D2E/DX2 ! ! A3 A(3,1,6) 142.8611 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.2269 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(2,1,3,4) 136.313 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -43.687 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -43.687 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 136.313 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 74.3145 estimate D2E/DX2 ! ! D10 D(1,6,8,10) -105.6855 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -105.6855 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 74.3145 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.885246 1.590164 0.000000 2 1 0 -4.429898 1.894416 -0.919233 3 6 0 -5.631050 2.472352 0.708581 4 1 0 -6.565591 2.169297 1.132481 5 1 0 -5.284169 3.475382 0.844610 6 6 0 -4.371930 0.138232 0.000000 7 1 0 -3.756888 -0.209829 -0.803415 8 6 0 -4.696516 -0.700148 1.014067 9 1 0 -5.683596 -1.107681 1.081065 10 1 0 -3.963196 -0.955434 1.750253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.974268 1.070000 0.000000 5 H 2.103938 2.518010 1.070000 1.852234 0.000000 6 C 1.540000 1.983062 2.745102 3.196856 3.561196 7 H 2.271265 2.212286 3.604541 4.158936 4.316174 8 C 2.511867 3.246613 3.321359 3.426540 4.220083 9 H 3.014039 3.819102 3.599742 3.393986 4.606509 10 H 3.223915 3.932634 3.951776 4.113155 4.711400 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 2.840706 1.070000 0.000000 10 H 2.103938 2.668279 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702618 0.464859 -0.036814 2 1 0 -0.915044 1.510679 -0.114514 3 6 0 -1.720139 -0.428085 0.025388 4 1 0 -1.680819 -1.330380 -0.548386 5 1 0 -2.565747 -0.230135 0.650418 6 6 0 0.833240 0.577695 -0.039813 7 1 0 1.297048 1.539462 -0.108992 8 6 0 1.599378 -0.536948 0.044864 9 1 0 1.700797 -1.186302 -0.799501 10 1 0 2.104600 -0.768455 0.959225 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7980768 4.9429893 4.1884005 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.0179777258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.163126378188 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0123 ********************************************************************** 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 -- -1.28837 -1.13860 -0.88326 -0.70859 -0.58630 Alpha occ. eigenvalues -- -0.54377 -0.52769 -0.51283 -0.45513 -0.36116 Alpha occ. eigenvalues -- -0.30006 Alpha virt. eigenvalues -- -0.01324 0.04673 0.13470 0.16590 0.17197 Alpha virt. eigenvalues -- 0.18265 0.18589 0.19484 0.19943 0.20741 Alpha virt. eigenvalues -- 0.21859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148017 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.894213 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205231 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.884763 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873711 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153461 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.853934 0.000000 0.000000 0.000000 8 C 0.000000 4.233568 0.000000 0.000000 9 H 0.000000 0.000000 0.877123 0.000000 10 H 0.000000 0.000000 0.000000 0.875978 Mulliken charges: 1 1 C -0.148017 2 H 0.105787 3 C -0.205231 4 H 0.115237 5 H 0.126289 6 C -0.153461 7 H 0.146066 8 C -0.233568 9 H 0.122877 10 H 0.124022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042230 3 C 0.036296 6 C -0.007395 8 C 0.013330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0840 Y= 0.1217 Z= -0.0763 Tot= 0.1664 N-N= 6.901797772583D+01 E-N=-1.098067676655D+02 KE=-1.329143956260D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044896 -0.060284725 -0.016680120 2 1 0.025079677 0.030076668 -0.014632590 3 6 0.021518386 -0.052532408 -0.019323025 4 1 -0.010942386 -0.004613695 0.022915984 5 1 -0.002068341 0.021409520 -0.007618158 6 6 -0.061607478 0.061535321 0.031697909 7 1 0.029818578 0.011543686 -0.005776957 8 6 0.006050058 0.009839940 -0.014212768 9 1 -0.025692353 0.012107924 0.021722181 10 1 0.017888754 -0.029082231 0.001907545 ------------------------------------------------------------------- Cartesian Forces: Max 0.061607478 RMS 0.027609855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073353899 RMS 0.022226384 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 0.01459 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=-6.97120725D-02 EMin= 2.36824180D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.14616881 RMS(Int)= 0.01235085 Iteration 2 RMS(Cart)= 0.01520458 RMS(Int)= 0.00027555 Iteration 3 RMS(Cart)= 0.00021980 RMS(Int)= 0.00017707 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03180 0.00000 0.06313 0.06313 2.08513 R2 2.56096 -0.03005 0.00000 -0.04330 -0.04330 2.51766 R3 2.91018 -0.07335 0.00000 -0.18138 -0.18138 2.72880 R4 2.02201 0.01994 0.00000 0.03959 0.03959 2.06160 R5 2.02201 0.01843 0.00000 0.03659 0.03659 2.05860 R6 2.02201 0.01772 0.00000 0.03519 0.03519 2.05719 R7 2.56096 0.01188 0.00000 0.01712 0.01712 2.57808 R8 2.02201 0.02045 0.00000 0.04060 0.04060 2.06261 R9 2.02201 0.02051 0.00000 0.04072 0.04072 2.06273 A1 2.09241 0.00571 0.00000 0.00441 0.00410 2.09652 A2 1.69737 0.03829 0.00000 0.12887 0.12854 1.82591 A3 2.49340 -0.04400 0.00000 -0.13328 -0.13360 2.35979 A4 2.09836 0.00626 0.00000 0.02390 0.02386 2.12222 A5 2.09241 -0.00090 0.00000 -0.00345 -0.00349 2.08893 A6 2.09241 -0.00535 0.00000 -0.02045 -0.02049 2.07193 A7 2.09241 -0.01453 0.00000 -0.05304 -0.05305 2.03937 A8 2.09836 0.00627 0.00000 0.01899 0.01899 2.11734 A9 2.09241 0.00826 0.00000 0.03405 0.03404 2.12646 A10 2.09836 0.00339 0.00000 0.01296 0.01292 2.11128 A11 2.09241 0.00403 0.00000 0.01541 0.01538 2.10779 A12 2.09241 -0.00743 0.00000 -0.02837 -0.02840 2.06401 D1 2.37911 0.01614 0.00000 0.14981 0.14953 2.52864 D2 -0.76248 0.01437 0.00000 0.13370 0.13343 -0.62906 D3 -0.76248 0.01067 0.00000 0.09394 0.09422 -0.66826 D4 2.37911 0.00890 0.00000 0.07783 0.07811 2.45722 D5 0.00000 -0.00472 0.00000 -0.05231 -0.05254 -0.05254 D6 3.14159 -0.00418 0.00000 -0.04672 -0.04710 3.09450 D7 3.14159 0.00006 0.00000 -0.00348 -0.00311 3.13849 D8 0.00000 0.00060 0.00000 0.00211 0.00234 0.00234 D9 1.29703 -0.02546 0.00000 -0.23183 -0.23190 1.06513 D10 -1.84456 -0.02373 0.00000 -0.21612 -0.21619 -2.06075 D11 -1.84456 -0.02492 0.00000 -0.22625 -0.22618 -2.07074 D12 1.29703 -0.02320 0.00000 -0.21054 -0.21047 1.08656 Item Value Threshold Converged? Maximum Force 0.073354 0.000450 NO RMS Force 0.022226 0.000300 NO Maximum Displacement 0.466243 0.001800 NO RMS Displacement 0.154506 0.001200 NO Predicted change in Energy=-4.630475D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.838231 1.564908 -0.070363 2 1 0 -4.350079 1.976445 -0.970279 3 6 0 -5.610101 2.343388 0.686718 4 1 0 -6.500028 1.955274 1.184285 5 1 0 -5.345266 3.390367 0.829578 6 6 0 -4.377886 0.198102 0.001106 7 1 0 -3.736776 -0.147679 -0.807910 8 6 0 -4.738194 -0.618414 1.032940 9 1 0 -5.786247 -0.860956 1.217598 10 1 0 -3.985273 -1.034684 1.704735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103405 0.000000 3 C 1.332286 2.113751 0.000000 4 H 2.118513 3.043826 1.090952 0.000000 5 H 2.097446 2.495809 1.089363 1.875843 0.000000 6 C 1.444017 2.026540 2.567230 2.998509 3.436968 7 H 2.165672 2.216846 3.456686 4.003351 4.217390 8 C 2.448302 3.301032 3.106825 3.122633 4.059584 9 H 2.905580 3.860082 3.252796 2.905468 4.291710 10 H 3.261348 4.044215 3.884301 3.941410 4.711322 6 7 8 9 10 6 C 0.000000 7 H 1.088620 0.000000 8 C 1.364259 2.147826 0.000000 9 H 2.141247 2.968464 1.091485 0.000000 10 H 2.139219 2.676174 1.091549 1.873764 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688822 0.511439 -0.043137 2 1 0 -1.027164 1.561300 -0.071787 3 6 0 -1.579787 -0.476385 0.030157 4 1 0 -1.418098 -1.430453 -0.473615 5 1 0 -2.487468 -0.341792 0.617279 6 6 0 0.752887 0.593012 -0.045281 7 1 0 1.188927 1.587426 -0.123406 8 6 0 1.526603 -0.527370 0.040208 9 1 0 1.473960 -1.305836 -0.723048 10 1 0 2.204556 -0.674824 0.882892 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3897885 5.5992805 4.5518245 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7299626634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\cis-butadiene_start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.007263 -0.003869 -0.012709 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115879907943 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003579353 -0.015590383 -0.034508884 2 1 0.011003383 0.017487864 0.003434351 3 6 -0.001388894 -0.011344977 0.001798174 4 1 0.002704690 -0.000945524 0.013936274 5 1 -0.009034332 0.009045226 -0.007244189 6 6 -0.035521463 -0.004053442 0.026090342 7 1 0.022253337 0.004257715 0.005237815 8 6 0.008861790 0.005897523 -0.015830818 9 1 -0.004492668 0.016060909 0.016703520 10 1 0.002034804 -0.020814910 -0.009616586 ------------------------------------------------------------------- Cartesian Forces: Max 0.035521463 RMS 0.014592554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023483540 RMS 0.010757178 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.72D-02 DEPred=-4.63D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 5.0454D-01 1.7584D+00 Trust test= 1.02D+00 RLast= 5.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01519 0.01611 0.02213 0.02682 Eigenvalues --- 0.02682 0.02711 0.14773 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16293 0.19858 0.22164 Eigenvalues --- 0.33890 0.36927 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38969 0.53885 0.60313 RFO step: Lambda=-2.90269087D-02 EMin= 2.38109170D-03 Quartic linear search produced a step of 0.79296. Iteration 1 RMS(Cart)= 0.13975221 RMS(Int)= 0.07562187 Iteration 2 RMS(Cart)= 0.08711345 RMS(Int)= 0.00796220 Iteration 3 RMS(Cart)= 0.00855793 RMS(Int)= 0.00043268 Iteration 4 RMS(Cart)= 0.00007250 RMS(Int)= 0.00042717 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08513 0.00859 0.05006 -0.01122 0.03884 2.12397 R2 2.51766 0.00740 -0.03434 0.04884 0.01450 2.53216 R3 2.72880 -0.00235 -0.14383 0.12181 -0.02201 2.70678 R4 2.06160 0.00449 0.03140 -0.01050 0.02090 2.08250 R5 2.05860 0.00555 0.02902 -0.00432 0.02469 2.08329 R6 2.05719 0.00786 0.02790 0.00555 0.03346 2.09065 R7 2.57808 -0.00899 0.01357 -0.03576 -0.02219 2.55589 R8 2.06261 0.00357 0.03219 -0.01472 0.01747 2.08008 R9 2.06273 0.00342 0.03229 -0.01538 0.01691 2.07964 A1 2.09652 -0.00074 0.00325 -0.02735 -0.02439 2.07213 A2 1.82591 0.02348 0.10192 0.06572 0.16723 1.99314 A3 2.35979 -0.02284 -0.10594 -0.03752 -0.14382 2.21597 A4 2.12222 0.00268 0.01892 0.00193 0.02076 2.14298 A5 2.08893 0.00299 -0.00276 0.02746 0.02461 2.11354 A6 2.07193 -0.00567 -0.01625 -0.02894 -0.04527 2.02666 A7 2.03937 -0.00535 -0.04206 0.01007 -0.03200 2.00737 A8 2.11734 0.00992 0.01506 0.04666 0.06172 2.17906 A9 2.12646 -0.00457 0.02700 -0.05672 -0.02973 2.09673 A10 2.11128 0.00148 0.01025 0.00126 0.01148 2.12276 A11 2.10779 0.00273 0.01219 0.00941 0.02157 2.12937 A12 2.06401 -0.00422 -0.02252 -0.01054 -0.03309 2.03092 D1 2.52864 0.01218 0.11857 0.11905 0.23679 2.76544 D2 -0.62906 0.01252 0.10580 0.15205 0.25703 -0.37202 D3 -0.66826 0.01036 0.07471 0.14544 0.22097 -0.44729 D4 2.45722 0.01070 0.06194 0.17844 0.24121 2.69843 D5 -0.05254 -0.00200 -0.04167 0.02118 -0.02128 -0.07382 D6 3.09450 -0.00178 -0.03735 0.01963 -0.01861 3.07588 D7 3.13849 -0.00005 -0.00246 -0.00077 -0.00233 3.13616 D8 0.00234 0.00017 0.00186 -0.00232 0.00033 0.00268 D9 1.06513 -0.02057 -0.18389 -0.22767 -0.41161 0.65352 D10 -2.06075 -0.02009 -0.17143 -0.23745 -0.40893 -2.46968 D11 -2.07074 -0.02035 -0.17935 -0.22953 -0.40883 -2.47957 D12 1.08656 -0.01987 -0.16689 -0.23930 -0.40615 0.68042 Item Value Threshold Converged? Maximum Force 0.023484 0.000450 NO RMS Force 0.010757 0.000300 NO Maximum Displacement 0.575508 0.001800 NO RMS Displacement 0.210859 0.001200 NO Predicted change in Energy=-4.120397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.775331 1.583927 -0.133296 2 1 0 -4.279896 2.112700 -0.992494 3 6 0 -5.609070 2.276476 0.654582 4 1 0 -6.380342 1.794514 1.276896 5 1 0 -5.558341 3.376352 0.709841 6 6 0 -4.361632 0.223067 0.035789 7 1 0 -3.667952 -0.154679 -0.738852 8 6 0 -4.763788 -0.587817 1.040796 9 1 0 -5.792454 -0.556410 1.431267 10 1 0 -4.079275 -1.301379 1.523880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123956 0.000000 3 C 1.339962 2.122825 0.000000 4 H 2.146870 3.108577 1.102009 0.000000 5 H 2.129971 2.475719 1.102431 1.870682 0.000000 6 C 1.432367 2.152849 2.481027 2.843411 3.439429 7 H 2.148426 2.362163 3.408828 3.901237 4.259162 8 C 2.468825 3.414852 3.011286 2.888684 4.056537 9 H 2.839620 3.909808 2.943148 2.428227 4.005233 10 H 3.399370 4.245977 3.987104 3.865290 4.973074 6 7 8 9 10 6 C 0.000000 7 H 1.106324 0.000000 8 C 1.352517 2.134388 0.000000 9 H 2.145273 3.063383 1.100730 0.000000 10 H 2.148971 2.569838 1.100499 1.870438 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714497 0.564349 -0.036766 2 1 0 -1.191149 1.582208 -0.030142 3 6 0 -1.503379 -0.516625 0.031499 4 1 0 -1.179691 -1.513937 -0.307647 5 1 0 -2.527718 -0.449500 0.433467 6 6 0 0.717694 0.586718 -0.039004 7 1 0 1.169703 1.594135 -0.107920 8 6 0 1.507893 -0.509012 0.026288 9 1 0 1.240822 -1.444715 -0.488241 10 1 0 2.441769 -0.520769 0.608385 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0598361 5.8845401 4.6296194 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8813882965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\cis-butadiene_start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.008854 -0.004500 -0.011984 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.739140907238E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006342150 0.014148898 -0.014593474 2 1 0.001190936 -0.003025411 0.012500737 3 6 -0.000848821 -0.001079237 -0.001803442 4 1 0.008087462 0.001543852 0.005004187 5 1 -0.006933697 -0.002947330 -0.005694697 6 6 -0.009762013 -0.019972908 0.005964976 7 1 0.011134297 0.004131194 0.009480055 8 6 0.003156602 0.006718413 -0.009780268 9 1 0.006572138 0.009098771 0.009998592 10 1 -0.006254755 -0.008616243 -0.011076665 ------------------------------------------------------------------- Cartesian Forces: Max 0.019972908 RMS 0.008526142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013507567 RMS 0.006510002 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 2 3 DE= -4.20D-02 DEPred=-4.12D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-01 DXNew= 8.4853D-01 2.9453D+00 Trust test= 1.02D+00 RLast= 9.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01472 0.01518 0.01944 0.02682 Eigenvalues --- 0.02687 0.02699 0.15497 0.15998 0.16000 Eigenvalues --- 0.16000 0.16114 0.16293 0.20299 0.22164 Eigenvalues --- 0.33867 0.37083 0.37230 0.37230 0.37230 Eigenvalues --- 0.37418 0.40867 0.54489 0.60092 RFO step: Lambda=-1.32177295D-02 EMin= 2.37805941D-03 Quartic linear search produced a step of 0.96232. Iteration 1 RMS(Cart)= 0.12318137 RMS(Int)= 0.12078342 Iteration 2 RMS(Cart)= 0.09818328 RMS(Int)= 0.04444189 Iteration 3 RMS(Cart)= 0.05195176 RMS(Int)= 0.00268039 Iteration 4 RMS(Cart)= 0.00279307 RMS(Int)= 0.00019648 Iteration 5 RMS(Cart)= 0.00000612 RMS(Int)= 0.00019639 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12397 -0.01045 0.03737 -0.06652 -0.02915 2.09482 R2 2.53216 -0.00294 0.01396 -0.02805 -0.01409 2.51807 R3 2.70678 0.01015 -0.02119 0.04839 0.02721 2.73399 R4 2.08250 -0.00351 0.02011 -0.02476 -0.00465 2.07785 R5 2.08329 -0.00355 0.02376 -0.02818 -0.00442 2.07887 R6 2.09065 -0.00107 0.03219 -0.02296 0.00923 2.09988 R7 2.55589 -0.01342 -0.02135 -0.02561 -0.04696 2.50892 R8 2.08008 -0.00234 0.01681 -0.01654 0.00028 2.08035 R9 2.07964 -0.00317 0.01628 -0.02006 -0.00378 2.07586 A1 2.07213 0.00080 -0.02347 0.03017 0.00619 2.07832 A2 1.99314 0.00090 0.16093 -0.10047 0.05994 2.05308 A3 2.21597 -0.00167 -0.13840 0.07469 -0.06423 2.15175 A4 2.14298 -0.00003 0.01998 -0.01307 0.00685 2.14983 A5 2.11354 0.00156 0.02368 -0.00286 0.02076 2.13430 A6 2.02666 -0.00154 -0.04357 0.01603 -0.02760 1.99906 A7 2.00737 -0.00003 -0.03079 0.01889 -0.01205 1.99532 A8 2.17906 0.00181 0.05939 -0.02893 0.03031 2.20937 A9 2.09673 -0.00178 -0.02861 0.01029 -0.01848 2.07825 A10 2.12276 0.00164 0.01105 0.01028 0.02131 2.14407 A11 2.12937 -0.00024 0.02076 -0.01708 0.00366 2.13303 A12 2.03092 -0.00140 -0.03184 0.00700 -0.02486 2.00606 D1 2.76544 0.00751 0.22787 0.05696 0.28461 3.05005 D2 -0.37202 0.00737 0.24735 0.03056 0.27769 -0.09434 D3 -0.44729 0.00816 0.21264 0.13298 0.34584 -0.10145 D4 2.69843 0.00802 0.23212 0.10658 0.33892 3.03735 D5 -0.07382 0.00059 -0.02048 0.09585 0.07519 0.00137 D6 3.07588 0.00013 -0.01791 0.06070 0.04253 3.11841 D7 3.13616 -0.00004 -0.00224 0.01855 0.01657 -3.13046 D8 0.00268 -0.00050 0.00032 -0.01659 -0.01609 -0.01341 D9 0.65352 -0.01283 -0.39610 -0.10652 -0.50266 0.15087 D10 -2.46968 -0.01301 -0.39352 -0.11969 -0.51325 -2.98292 D11 -2.47957 -0.01333 -0.39342 -0.14337 -0.53675 -3.01632 D12 0.68042 -0.01351 -0.39084 -0.15654 -0.54734 0.13307 Item Value Threshold Converged? Maximum Force 0.013508 0.000450 NO RMS Force 0.006510 0.000300 NO Maximum Displacement 0.579592 0.001800 NO RMS Displacement 0.252658 0.001200 NO Predicted change in Energy=-2.499894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.720331 1.617743 -0.132867 2 1 0 -4.227540 2.168975 -0.958784 3 6 0 -5.624722 2.246916 0.616657 4 1 0 -6.214150 1.744314 1.397026 5 1 0 -5.838748 3.319916 0.502358 6 6 0 -4.331457 0.240682 0.080703 7 1 0 -3.556873 -0.130755 -0.624164 8 6 0 -4.785761 -0.572262 1.026971 9 1 0 -5.630221 -0.311489 1.683335 10 1 0 -4.338277 -1.557288 1.217173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108530 0.000000 3 C 1.332505 2.107181 0.000000 4 H 2.141983 3.110756 1.099550 0.000000 5 H 2.133486 2.460812 1.100092 1.850373 0.000000 6 C 1.446765 2.193090 2.446375 2.745569 3.454186 7 H 2.156907 2.418785 3.386584 3.829127 4.287556 8 C 2.479038 3.430629 2.969845 2.746591 4.066086 9 H 2.801504 3.886001 2.771870 2.156217 3.824303 10 H 3.471224 4.316491 4.060484 3.801555 5.152621 6 7 8 9 10 6 C 0.000000 7 H 1.111208 0.000000 8 C 1.327665 2.105075 0.000000 9 H 2.135441 3.107408 1.100876 0.000000 10 H 2.127043 2.456850 1.098497 1.854303 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733903 0.585877 -0.007760 2 1 0 -1.239202 1.572543 -0.006124 3 6 0 -1.475106 -0.521343 0.008047 4 1 0 -1.049436 -1.531621 -0.076534 5 1 0 -2.570096 -0.494041 0.110285 6 6 0 0.712785 0.572889 -0.015221 7 1 0 1.179541 1.581313 -0.017245 8 6 0 1.494661 -0.499907 0.006511 9 1 0 1.106570 -1.523979 -0.105696 10 1 0 2.581995 -0.429318 0.145854 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6189263 6.0017963 4.6533907 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1248277249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\cis-butadiene_start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002876 -0.001204 -0.003475 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.505801791146E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003256630 0.000697594 -0.001727256 2 1 0.002100078 -0.004529157 0.002862663 3 6 -0.005885866 0.006916346 0.003438677 4 1 0.001981970 0.001092552 0.000686770 5 1 -0.001099779 -0.001852633 -0.001562732 6 6 0.011598707 0.001274751 -0.014582949 7 1 0.000006826 0.002274384 0.002979659 8 6 -0.006190180 -0.004851259 0.008985378 9 1 0.003225625 -0.000029157 0.001414062 10 1 -0.002480752 -0.000993422 -0.002494271 ------------------------------------------------------------------- Cartesian Forces: Max 0.014582949 RMS 0.004779824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011094167 RMS 0.003589158 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 3 4 DE= -2.33D-02 DEPred=-2.50D-02 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 1.4270D+00 3.6986D+00 Trust test= 9.33D-01 RLast= 1.23D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.01496 0.01533 0.01975 0.02682 Eigenvalues --- 0.02686 0.02703 0.15630 0.16000 0.16000 Eigenvalues --- 0.16004 0.16168 0.16319 0.20710 0.22206 Eigenvalues --- 0.33861 0.37100 0.37230 0.37230 0.37233 Eigenvalues --- 0.37391 0.40537 0.55997 0.59978 RFO step: Lambda=-2.23348657D-03 EMin= 2.39649895D-03 Quartic linear search produced a step of 0.19684. Iteration 1 RMS(Cart)= 0.08007253 RMS(Int)= 0.00417994 Iteration 2 RMS(Cart)= 0.00443405 RMS(Int)= 0.00010656 Iteration 3 RMS(Cart)= 0.00001010 RMS(Int)= 0.00010606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09482 -0.00345 -0.00574 -0.00713 -0.01287 2.08195 R2 2.51807 0.00774 -0.00277 0.01790 0.01513 2.53320 R3 2.73399 0.00332 0.00536 0.00784 0.01319 2.74718 R4 2.07785 -0.00107 -0.00091 -0.00247 -0.00338 2.07447 R5 2.07887 -0.00143 -0.00087 -0.00369 -0.00456 2.07431 R6 2.09988 -0.00265 0.00182 -0.00913 -0.00731 2.09257 R7 2.50892 0.01109 -0.00924 0.02979 0.02055 2.52947 R8 2.08035 -0.00164 0.00005 -0.00476 -0.00470 2.07565 R9 2.07586 -0.00055 -0.00074 -0.00085 -0.00160 2.07426 A1 2.07832 -0.00002 0.00122 0.00817 0.00929 2.08761 A2 2.05308 -0.00872 0.01180 -0.06097 -0.04926 2.00382 A3 2.15175 0.00873 -0.01264 0.05265 0.03992 2.19166 A4 2.14983 0.00044 0.00135 0.00280 0.00414 2.15397 A5 2.13430 -0.00052 0.00409 -0.00655 -0.00247 2.13183 A6 1.99906 0.00008 -0.00543 0.00376 -0.00167 1.99738 A7 1.99532 -0.00026 -0.00237 -0.00201 -0.00464 1.99068 A8 2.20937 -0.00080 0.00597 -0.00767 -0.00196 2.20741 A9 2.07825 0.00107 -0.00364 0.01064 0.00675 2.08500 A10 2.14407 0.00136 0.00419 0.00774 0.01187 2.15593 A11 2.13303 -0.00071 0.00072 -0.00546 -0.00481 2.12822 A12 2.00606 -0.00065 -0.00489 -0.00216 -0.00712 1.99894 D1 3.05005 0.00180 0.05602 0.03191 0.08804 3.13809 D2 -0.09434 0.00193 0.05466 0.03616 0.09093 -0.00341 D3 -0.10145 0.00185 0.06808 0.01456 0.08252 -0.01893 D4 3.03735 0.00198 0.06671 0.01880 0.08541 3.12276 D5 0.00137 -0.00020 0.01480 -0.04940 -0.03442 -0.03305 D6 3.11841 0.00037 0.00837 -0.00267 0.00574 3.12415 D7 -3.13046 -0.00029 0.00326 -0.03263 -0.02941 3.12332 D8 -0.01341 0.00028 -0.00317 0.01410 0.01075 -0.00266 D9 0.15087 -0.00288 -0.09894 -0.04688 -0.14589 0.00497 D10 -2.98292 -0.00346 -0.10103 -0.06761 -0.16870 3.13156 D11 -3.01632 -0.00230 -0.10565 0.00167 -0.10392 -3.12024 D12 0.13307 -0.00289 -0.10774 -0.01906 -0.12673 0.00634 Item Value Threshold Converged? Maximum Force 0.011094 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.192488 0.001800 NO RMS Displacement 0.080061 0.001200 NO Predicted change in Energy=-1.891549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.722514 1.622084 -0.108674 2 1 0 -4.198341 2.144989 -0.924520 3 6 0 -5.649147 2.273691 0.608072 4 1 0 -6.210744 1.813202 1.431259 5 1 0 -5.907145 3.322666 0.413180 6 6 0 -4.307563 0.244326 0.098637 7 1 0 -3.538997 -0.108099 -0.616418 8 6 0 -4.773406 -0.595261 1.031251 9 1 0 -5.548383 -0.322607 1.760310 10 1 0 -4.411843 -1.628240 1.115313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101722 0.000000 3 C 1.340510 2.114294 0.000000 4 H 2.150058 3.116014 1.097761 0.000000 5 H 2.137208 2.469084 1.097676 1.845844 0.000000 6 C 1.453747 2.161319 2.485497 2.803454 3.483357 7 H 2.156861 2.367713 3.409551 3.875902 4.293989 8 C 2.493721 3.415364 3.029338 2.833133 4.125231 9 H 2.820813 3.888439 2.842282 2.260238 3.902753 10 H 3.487014 4.294620 4.124716 3.896074 5.219232 6 7 8 9 10 6 C 0.000000 7 H 1.107340 0.000000 8 C 1.338539 2.115634 0.000000 9 H 2.149931 3.119693 1.098388 0.000000 10 H 2.133309 2.464058 1.097652 1.847274 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729433 0.576598 -0.001222 2 1 0 -1.188503 1.578023 0.012748 3 6 0 -1.512792 -0.511204 -0.001699 4 1 0 -1.122588 -1.537140 -0.018301 5 1 0 -2.608170 -0.442105 0.014628 6 6 0 0.724305 0.571887 0.000314 7 1 0 1.179008 1.581397 -0.018008 8 6 0 1.516537 -0.507019 0.004363 9 1 0 1.137555 -1.537953 0.002487 10 1 0 2.610997 -0.423795 -0.004087 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7989328 5.8177863 4.5462618 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8786516591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\cis-butadiene_start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000284 -0.000021 0.003684 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.489836961616E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005019134 -0.001062717 0.008726954 2 1 0.000994075 0.000343089 -0.001612994 3 6 0.004474761 -0.004022577 -0.003394748 4 1 0.000798034 -0.000755180 -0.000206390 5 1 0.000351804 -0.000200986 -0.000873550 6 6 -0.002815923 -0.000364882 0.000360970 7 1 -0.000317928 0.000510654 0.001285213 8 6 0.000015908 0.004376785 -0.003616509 9 1 0.000868356 0.000955083 -0.000469725 10 1 0.000650049 0.000220732 -0.000199223 ------------------------------------------------------------------- Cartesian Forces: Max 0.008726954 RMS 0.002588013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008700675 RMS 0.002435031 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.60D-03 DEPred=-1.89D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.4000D+00 1.0149D+00 Trust test= 8.44D-01 RLast= 3.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.01492 0.01551 0.01915 0.02685 Eigenvalues --- 0.02702 0.02727 0.14997 0.15999 0.16000 Eigenvalues --- 0.16008 0.16166 0.16459 0.20039 0.22908 Eigenvalues --- 0.34265 0.36998 0.37226 0.37230 0.37233 Eigenvalues --- 0.37490 0.41601 0.59295 0.68165 RFO step: Lambda=-4.33852557D-04 EMin= 2.40078012D-03 Quartic linear search produced a step of -0.09208. Iteration 1 RMS(Cart)= 0.02056625 RMS(Int)= 0.00018881 Iteration 2 RMS(Cart)= 0.00023228 RMS(Int)= 0.00005629 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08195 0.00183 0.00118 0.00199 0.00317 2.08513 R2 2.53320 -0.00870 -0.00139 -0.00956 -0.01095 2.52224 R3 2.74718 -0.00623 -0.00121 -0.01361 -0.01482 2.73236 R4 2.07447 -0.00025 0.00031 -0.00141 -0.00110 2.07337 R5 2.07431 -0.00012 0.00042 -0.00116 -0.00074 2.07357 R6 2.09257 -0.00121 0.00067 -0.00428 -0.00361 2.08896 R7 2.52947 -0.00700 -0.00189 -0.00759 -0.00949 2.51998 R8 2.07565 -0.00069 0.00043 -0.00300 -0.00257 2.07309 R9 2.07426 -0.00001 0.00015 -0.00061 -0.00047 2.07379 A1 2.08761 0.00116 -0.00086 0.00689 0.00590 2.09351 A2 2.00382 0.00002 0.00454 -0.00974 -0.00533 1.99848 A3 2.19166 -0.00118 -0.00368 0.00323 -0.00058 2.19109 A4 2.15397 -0.00087 -0.00038 -0.00399 -0.00438 2.14959 A5 2.13183 -0.00048 0.00023 -0.00247 -0.00225 2.12958 A6 1.99738 0.00135 0.00015 0.00645 0.00660 2.00398 A7 1.99068 0.00179 0.00043 0.00705 0.00740 1.99808 A8 2.20741 -0.00334 0.00018 -0.01268 -0.01257 2.19484 A9 2.08500 0.00156 -0.00062 0.00592 0.00523 2.09022 A10 2.15593 -0.00100 -0.00109 -0.00314 -0.00431 2.15163 A11 2.12822 -0.00010 0.00044 -0.00126 -0.00089 2.12733 A12 1.99894 0.00111 0.00066 0.00467 0.00525 2.00419 D1 3.13809 -0.00005 -0.00811 0.00637 -0.00178 3.13631 D2 -0.00341 0.00010 -0.00837 0.01504 0.00662 0.00321 D3 -0.01893 0.00041 -0.00760 0.03777 0.03022 0.01129 D4 3.12276 0.00056 -0.00786 0.04644 0.03863 -3.12180 D5 -0.03305 0.00052 0.00317 0.04508 0.04820 0.01515 D6 3.12415 -0.00003 -0.00053 0.02274 0.02216 -3.13687 D7 3.12332 0.00007 0.00271 0.01488 0.01764 3.14095 D8 -0.00266 -0.00048 -0.00099 -0.00746 -0.00840 -0.01106 D9 0.00497 -0.00024 0.01343 -0.02803 -0.01459 -0.00961 D10 3.13156 0.00064 0.01553 -0.00529 0.01024 -3.14138 D11 -3.12024 -0.00081 0.00957 -0.05146 -0.04189 3.12105 D12 0.00634 0.00007 0.01167 -0.02872 -0.01706 -0.01072 Item Value Threshold Converged? Maximum Force 0.008701 0.000450 NO RMS Force 0.002435 0.000300 NO Maximum Displacement 0.051672 0.001800 NO RMS Displacement 0.020670 0.001200 NO Predicted change in Energy=-2.365566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.716715 1.619992 -0.100484 2 1 0 -4.203402 2.137642 -0.928761 3 6 0 -5.642601 2.262302 0.614802 4 1 0 -6.188400 1.797649 1.445470 5 1 0 -5.920597 3.303030 0.405914 6 6 0 -4.308900 0.246303 0.092654 7 1 0 -3.525183 -0.101315 -0.605146 8 6 0 -4.785184 -0.584821 1.020372 9 1 0 -5.548484 -0.295263 1.753179 10 1 0 -4.428616 -1.618769 1.110410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103402 0.000000 3 C 1.334713 2.114101 0.000000 4 H 2.141819 3.113323 1.097181 0.000000 5 H 2.130349 2.467437 1.097284 1.848936 0.000000 6 C 1.445904 2.152112 2.472983 2.787347 3.469767 7 H 2.153446 2.361702 3.399767 3.860546 4.283669 8 C 2.474309 3.398440 3.000959 2.797479 4.096597 9 H 2.792151 3.862781 2.801052 2.210081 3.860221 10 H 3.469703 4.280136 4.096596 3.857592 5.190995 6 7 8 9 10 6 C 0.000000 7 H 1.105431 0.000000 8 C 1.333519 2.112745 0.000000 9 H 2.141775 3.113368 1.097030 0.000000 10 H 2.128063 2.462111 1.097405 1.849033 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723371 0.575545 0.004315 2 1 0 -1.179880 1.580061 -0.002243 3 6 0 -1.500503 -0.509585 -0.000175 4 1 0 -1.103234 -1.532317 0.001033 5 1 0 -2.595552 -0.440829 -0.013305 6 6 0 0.722518 0.573846 -0.002011 7 1 0 1.181817 1.579331 0.002645 8 6 0 1.500456 -0.509244 -0.001307 9 1 0 1.106814 -1.533116 0.013122 10 1 0 2.595436 -0.436505 -0.006183 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7998858 5.9157570 4.6058626 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0508645790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\cis-butadiene_start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000009 0.000904 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488428549127E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001987582 0.001702659 -0.000664453 2 1 0.000734919 0.000992260 -0.000713463 3 6 -0.000826713 0.000602444 0.000014096 4 1 -0.000053132 -0.000216446 0.000355508 5 1 0.000384316 0.000483066 0.000111094 6 6 0.002885630 -0.001386343 -0.000375530 7 1 -0.000305447 -0.000337896 -0.000473859 8 6 -0.000158937 -0.001542764 0.001873040 9 1 -0.000716319 0.000098017 -0.000079456 10 1 0.000043264 -0.000394998 -0.000046976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885630 RMS 0.000972375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003998904 RMS 0.000937549 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 Update second derivatives using D2CorX and points 4 5 6 DE= -1.41D-04 DEPred=-2.37D-04 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 2.4000D+00 2.8288D-01 Trust test= 5.95D-01 RLast= 9.43D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.01529 0.01766 0.01966 0.02685 Eigenvalues --- 0.02702 0.02935 0.14117 0.15998 0.16002 Eigenvalues --- 0.16010 0.16272 0.16459 0.19503 0.22728 Eigenvalues --- 0.36719 0.37189 0.37230 0.37231 0.37328 Eigenvalues --- 0.38008 0.42501 0.59151 0.74503 RFO step: Lambda=-3.94928879D-05 EMin= 2.42090946D-03 Quartic linear search produced a step of -0.28591. Iteration 1 RMS(Cart)= 0.00631144 RMS(Int)= 0.00004392 Iteration 2 RMS(Cart)= 0.00005673 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08513 0.00134 -0.00091 0.00380 0.00289 2.08802 R2 2.52224 0.00102 0.00313 -0.00364 -0.00051 2.52173 R3 2.73236 0.00400 0.00424 0.00326 0.00749 2.73986 R4 2.07337 0.00039 0.00031 0.00026 0.00058 2.07395 R5 2.07357 0.00034 0.00021 0.00029 0.00050 2.07407 R6 2.08896 0.00019 0.00103 -0.00109 -0.00006 2.08890 R7 2.51998 0.00266 0.00271 -0.00058 0.00214 2.52212 R8 2.07309 0.00047 0.00073 -0.00004 0.00069 2.07378 R9 2.07379 0.00038 0.00013 0.00048 0.00062 2.07441 A1 2.09351 -0.00058 -0.00169 0.00006 -0.00164 2.09187 A2 1.99848 0.00004 0.00152 -0.00136 0.00014 1.99863 A3 2.19109 0.00054 0.00017 0.00145 0.00160 2.19269 A4 2.14959 -0.00002 0.00125 -0.00201 -0.00078 2.14882 A5 2.12958 -0.00018 0.00064 -0.00185 -0.00123 2.12835 A6 2.00398 0.00020 -0.00189 0.00393 0.00202 2.00601 A7 1.99808 0.00004 -0.00212 0.00334 0.00123 1.99931 A8 2.19484 0.00013 0.00359 -0.00499 -0.00139 2.19345 A9 2.09022 -0.00017 -0.00149 0.00169 0.00020 2.09042 A10 2.15163 -0.00019 0.00123 -0.00294 -0.00171 2.14992 A11 2.12733 0.00009 0.00026 0.00002 0.00028 2.12761 A12 2.00419 0.00010 -0.00150 0.00295 0.00146 2.00565 D1 3.13631 0.00036 0.00051 0.01158 0.01210 -3.13478 D2 0.00321 -0.00018 -0.00189 0.00005 -0.00183 0.00138 D3 0.01129 -0.00015 -0.00864 -0.00018 -0.00883 0.00246 D4 -3.12180 -0.00069 -0.01104 -0.01171 -0.02276 3.13862 D5 0.01515 -0.00044 -0.01378 -0.00823 -0.02201 -0.00686 D6 -3.13687 -0.00008 -0.00634 -0.00375 -0.01008 3.13624 D7 3.14095 0.00004 -0.00504 0.00298 -0.00208 3.13888 D8 -0.01106 0.00040 0.00240 0.00746 0.00986 -0.00120 D9 -0.00961 0.00027 0.00417 0.00196 0.00613 -0.00349 D10 -3.14138 -0.00029 -0.00293 -0.00164 -0.00456 3.13724 D11 3.12105 0.00065 0.01198 0.00666 0.01864 3.13969 D12 -0.01072 0.00009 0.00488 0.00307 0.00794 -0.00277 Item Value Threshold Converged? Maximum Force 0.003999 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.013046 0.001800 NO RMS Displacement 0.006299 0.001200 NO Predicted change in Energy=-4.809458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.722971 1.619324 -0.104637 2 1 0 -4.202811 2.141890 -0.927576 3 6 0 -5.646471 2.262804 0.612177 4 1 0 -6.190824 1.798204 1.444223 5 1 0 -5.913693 3.308079 0.410666 6 6 0 -4.306354 0.244817 0.093561 7 1 0 -3.527284 -0.104763 -0.608404 8 6 0 -4.781606 -0.586168 1.023555 9 1 0 -5.552885 -0.297813 1.748992 10 1 0 -4.423183 -1.619622 1.115852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104931 0.000000 3 C 1.334443 2.114146 0.000000 4 H 2.141391 3.113799 1.097485 0.000000 5 H 2.129613 2.465362 1.097550 1.850612 0.000000 6 C 1.449869 2.156925 2.477327 2.790793 3.473856 7 H 2.157759 2.367627 3.403842 3.863807 4.287301 8 C 2.477992 3.403559 3.005638 2.801443 4.101514 9 H 2.792867 3.865083 2.803188 2.212044 3.863128 10 H 3.474225 4.286389 4.101628 3.861854 5.196263 6 7 8 9 10 6 C 0.000000 7 H 1.105400 0.000000 8 C 1.334649 2.113850 0.000000 9 H 2.142135 3.114104 1.097397 0.000000 10 H 2.129522 2.463837 1.097731 1.850479 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725239 0.574828 -0.000205 2 1 0 -1.183593 1.580193 0.004720 3 6 0 -1.502734 -0.509718 -0.001193 4 1 0 -1.105043 -1.532612 0.000295 5 1 0 -2.598005 -0.439074 0.001480 6 6 0 0.724630 0.574714 -0.000007 7 1 0 1.184025 1.580131 -0.001855 8 6 0 1.502903 -0.509528 0.000522 9 1 0 1.106997 -1.533015 0.004069 10 1 0 2.598256 -0.437402 -0.003415 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7918422 5.8962036 4.5935585 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0126682914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\cis-butadiene_start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.488005899833E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899647 -0.000647382 -0.000029189 2 1 -0.000039023 0.000028603 -0.000300162 3 6 -0.000276929 0.000439999 0.000649386 4 1 -0.000248802 -0.000099844 -0.000010050 5 1 -0.000113171 0.000091154 -0.000127944 6 6 0.000059126 0.000383567 -0.000609752 7 1 -0.000063562 0.000127175 -0.000014063 8 6 -0.000160445 -0.000389513 0.000300834 9 1 -0.000157399 0.000068252 0.000072050 10 1 0.000100560 -0.000002012 0.000068890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899647 RMS 0.000315356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924833 RMS 0.000221987 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 4 5 6 7 DE= -4.23D-05 DEPred=-4.81D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.4000D+00 1.3392D-01 Trust test= 8.79D-01 RLast= 4.46D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.01530 0.01911 0.01999 0.02690 Eigenvalues --- 0.02716 0.03520 0.13810 0.15999 0.16010 Eigenvalues --- 0.16019 0.16143 0.16512 0.19383 0.22595 Eigenvalues --- 0.36018 0.37077 0.37222 0.37230 0.37319 Eigenvalues --- 0.37521 0.45903 0.58804 0.71723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.93588466D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90384 0.09616 Iteration 1 RMS(Cart)= 0.00187647 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08802 0.00022 -0.00028 0.00124 0.00096 2.08898 R2 2.52173 0.00092 0.00005 0.00128 0.00133 2.52306 R3 2.73986 -0.00027 -0.00072 0.00053 -0.00019 2.73966 R4 2.07395 0.00016 -0.00006 0.00054 0.00048 2.07443 R5 2.07407 0.00014 -0.00005 0.00047 0.00043 2.07449 R6 2.08890 -0.00008 0.00001 -0.00013 -0.00013 2.08878 R7 2.52212 0.00059 -0.00021 0.00145 0.00124 2.52337 R8 2.07378 0.00018 -0.00007 0.00061 0.00055 2.07433 R9 2.07441 0.00004 -0.00006 0.00027 0.00021 2.07463 A1 2.09187 -0.00002 0.00016 -0.00046 -0.00030 2.09157 A2 1.99863 -0.00004 -0.00001 0.00002 0.00000 1.99863 A3 2.19269 0.00006 -0.00015 0.00045 0.00030 2.19299 A4 2.14882 0.00007 0.00007 0.00022 0.00029 2.14910 A5 2.12835 -0.00006 0.00012 -0.00059 -0.00048 2.12787 A6 2.00601 -0.00001 -0.00019 0.00040 0.00020 2.00621 A7 1.99931 -0.00011 -0.00012 -0.00038 -0.00049 1.99882 A8 2.19345 -0.00004 0.00013 -0.00043 -0.00030 2.19315 A9 2.09042 0.00014 -0.00002 0.00081 0.00079 2.09122 A10 2.14992 -0.00005 0.00016 -0.00067 -0.00050 2.14942 A11 2.12761 0.00001 -0.00003 0.00015 0.00013 2.12774 A12 2.00565 0.00003 -0.00014 0.00052 0.00038 2.00603 D1 -3.13478 -0.00027 -0.00116 -0.00809 -0.00925 3.13916 D2 0.00138 0.00004 0.00018 -0.00158 -0.00140 -0.00002 D3 0.00246 -0.00011 0.00085 -0.00387 -0.00303 -0.00056 D4 3.13862 0.00020 0.00219 0.00264 0.00482 -3.13974 D5 -0.00686 0.00011 0.00212 0.00223 0.00434 -0.00252 D6 3.13624 0.00005 0.00097 0.00185 0.00282 3.13906 D7 3.13888 -0.00005 0.00020 -0.00179 -0.00159 3.13729 D8 -0.00120 -0.00010 -0.00095 -0.00217 -0.00312 -0.00432 D9 -0.00349 0.00007 -0.00059 0.00477 0.00418 0.00070 D10 3.13724 0.00013 0.00044 0.00442 0.00486 -3.14109 D11 3.13969 0.00001 -0.00179 0.00438 0.00259 -3.14091 D12 -0.00277 0.00007 -0.00076 0.00403 0.00326 0.00049 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.004501 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-4.302399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.721113 1.619751 -0.103147 2 1 0 -4.203467 2.141625 -0.928789 3 6 0 -5.645028 2.263684 0.614035 4 1 0 -6.193205 1.797807 1.443189 5 1 0 -5.913479 3.308508 0.410595 6 6 0 -4.306343 0.244495 0.092971 7 1 0 -3.528136 -0.104702 -0.610034 8 6 0 -4.781612 -0.586712 1.023703 9 1 0 -5.554003 -0.298082 1.748286 10 1 0 -4.421695 -1.619624 1.117600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105438 0.000000 3 C 1.335148 2.115018 0.000000 4 H 2.142409 3.115052 1.097741 0.000000 5 H 2.130156 2.465706 1.097775 1.851138 0.000000 6 C 1.449767 2.157239 2.478046 2.792153 3.474470 7 H 2.157282 2.367205 3.404237 3.864953 4.287370 8 C 2.478292 3.404453 3.006339 2.802588 4.102409 9 H 2.792775 3.865598 2.803115 2.212332 3.863434 10 H 3.474683 4.287461 4.102463 3.863042 5.197283 6 7 8 9 10 6 C 0.000000 7 H 1.105333 0.000000 8 C 1.335308 2.114860 0.000000 9 H 2.142688 3.114997 1.097687 0.000000 10 H 2.130284 2.465391 1.097845 1.851043 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725004 0.575012 0.001078 2 1 0 -1.183692 1.580794 0.002063 3 6 0 -1.503107 -0.509964 -0.000308 4 1 0 -1.105800 -1.533279 -0.003568 5 1 0 -2.598558 -0.438575 -0.000488 6 6 0 0.724762 0.575074 -0.000765 7 1 0 1.183507 1.580711 -0.003476 8 6 0 1.503232 -0.509837 0.000559 9 1 0 1.106523 -1.533328 0.002602 10 1 0 2.598725 -0.438027 -0.000515 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7737283 5.8942455 4.5914847 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0030828346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\cis-butadiene_start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487976984899E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049848 -0.000193495 -0.000048325 2 1 -0.000021310 -0.000037409 0.000153203 3 6 -0.000048509 -0.000122234 -0.000125701 4 1 0.000091250 0.000055482 -0.000006869 5 1 0.000068751 -0.000023762 0.000041833 6 6 -0.000131577 0.000008359 0.000213678 7 1 -0.000038159 0.000040130 0.000053046 8 6 0.000098313 0.000166036 -0.000218000 9 1 0.000054115 0.000020218 -0.000029743 10 1 -0.000023027 0.000086674 -0.000033122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218000 RMS 0.000097675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411718 RMS 0.000106470 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 4 5 6 7 8 DE= -2.89D-06 DEPred=-4.30D-06 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 2.4000D+00 4.4951D-02 Trust test= 6.72D-01 RLast= 1.50D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.01536 0.01867 0.02034 0.02690 Eigenvalues --- 0.02776 0.04258 0.13133 0.15869 0.16007 Eigenvalues --- 0.16015 0.16084 0.16521 0.19142 0.22676 Eigenvalues --- 0.36145 0.37136 0.37218 0.37236 0.37338 Eigenvalues --- 0.38536 0.44549 0.59438 0.80244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.40401850D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73108 0.24363 0.02530 Iteration 1 RMS(Cart)= 0.00061078 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08898 -0.00014 -0.00033 -0.00002 -0.00035 2.08863 R2 2.52306 -0.00017 -0.00034 0.00036 0.00002 2.52308 R3 2.73966 -0.00032 -0.00014 -0.00047 -0.00061 2.73905 R4 2.07443 -0.00007 -0.00014 -0.00002 -0.00016 2.07427 R5 2.07449 -0.00005 -0.00013 0.00002 -0.00010 2.07439 R6 2.08878 -0.00007 0.00004 -0.00021 -0.00017 2.08861 R7 2.52337 -0.00041 -0.00039 -0.00009 -0.00048 2.52289 R8 2.07433 -0.00005 -0.00016 0.00005 -0.00012 2.07421 R9 2.07463 -0.00009 -0.00007 -0.00014 -0.00022 2.07441 A1 2.09157 -0.00001 0.00012 -0.00019 -0.00007 2.09150 A2 1.99863 0.00001 0.00000 -0.00005 -0.00006 1.99857 A3 2.19299 0.00000 -0.00012 0.00025 0.00013 2.19311 A4 2.14910 0.00001 -0.00006 0.00014 0.00009 2.14919 A5 2.12787 -0.00002 0.00016 -0.00023 -0.00006 2.12781 A6 2.00621 0.00001 -0.00011 0.00008 -0.00002 2.00619 A7 1.99882 0.00001 0.00010 -0.00013 -0.00003 1.99878 A8 2.19315 -0.00004 0.00011 -0.00016 -0.00005 2.19311 A9 2.09122 0.00003 -0.00022 0.00030 0.00008 2.09130 A10 2.14942 -0.00002 0.00018 -0.00026 -0.00008 2.14934 A11 2.12774 -0.00001 -0.00004 -0.00002 -0.00006 2.12768 A12 2.00603 0.00004 -0.00014 0.00028 0.00014 2.00617 D1 3.13916 0.00010 0.00218 0.00029 0.00247 -3.14156 D2 -0.00002 -0.00003 0.00042 -0.00056 -0.00014 -0.00016 D3 -0.00056 0.00004 0.00104 -0.00065 0.00038 -0.00018 D4 -3.13974 -0.00009 -0.00072 -0.00151 -0.00223 3.14122 D5 -0.00252 -0.00003 -0.00061 -0.00040 -0.00101 -0.00352 D6 3.13906 -0.00003 -0.00050 -0.00077 -0.00128 3.13779 D7 3.13729 0.00003 0.00048 0.00050 0.00099 3.13827 D8 -0.00432 0.00003 0.00059 0.00013 0.00072 -0.00360 D9 0.00070 -0.00002 -0.00128 0.00086 -0.00042 0.00028 D10 -3.14109 -0.00001 -0.00119 0.00113 -0.00006 -3.14115 D11 -3.14091 -0.00002 -0.00117 0.00046 -0.00071 3.14157 D12 0.00049 -0.00001 -0.00108 0.00074 -0.00034 0.00015 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-5.585586D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3351 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.4498 -DE/DX = -0.0003 ! ! R4 R(3,4) 1.0977 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.0978 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = -0.0004 ! ! R8 R(8,9) 1.0977 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.0978 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 119.838 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.513 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.649 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.1344 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.918 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9474 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.5237 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.6584 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8178 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1525 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9106 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9369 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -180.1396 -DE/DX = 0.0001 ! ! D2 D(2,1,3,5) -0.0013 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -0.0321 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.1063 -DE/DX = -0.0001 ! ! D5 D(2,1,6,7) -0.1442 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 179.855 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 179.7533 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.2475 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0401 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) -179.971 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0392 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0281 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.721113 1.619751 -0.103147 2 1 0 -4.203467 2.141625 -0.928789 3 6 0 -5.645028 2.263684 0.614035 4 1 0 -6.193205 1.797807 1.443189 5 1 0 -5.913479 3.308508 0.410595 6 6 0 -4.306343 0.244495 0.092971 7 1 0 -3.528136 -0.104702 -0.610034 8 6 0 -4.781612 -0.586712 1.023703 9 1 0 -5.554003 -0.298082 1.748286 10 1 0 -4.421695 -1.619624 1.117600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105438 0.000000 3 C 1.335148 2.115018 0.000000 4 H 2.142409 3.115052 1.097741 0.000000 5 H 2.130156 2.465706 1.097775 1.851138 0.000000 6 C 1.449767 2.157239 2.478046 2.792153 3.474470 7 H 2.157282 2.367205 3.404237 3.864953 4.287370 8 C 2.478292 3.404453 3.006339 2.802588 4.102409 9 H 2.792775 3.865598 2.803115 2.212332 3.863434 10 H 3.474683 4.287461 4.102463 3.863042 5.197283 6 7 8 9 10 6 C 0.000000 7 H 1.105333 0.000000 8 C 1.335308 2.114860 0.000000 9 H 2.142688 3.114997 1.097687 0.000000 10 H 2.130284 2.465391 1.097845 1.851043 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725004 0.575012 0.001078 2 1 0 -1.183692 1.580794 0.002063 3 6 0 -1.503107 -0.509964 -0.000308 4 1 0 -1.105800 -1.533279 -0.003568 5 1 0 -2.598558 -0.438575 -0.000488 6 6 0 0.724762 0.575074 -0.000765 7 1 0 1.183507 1.580711 -0.003476 8 6 0 1.503232 -0.509837 0.000559 9 1 0 1.106523 -1.533328 0.002602 10 1 0 2.598725 -0.438027 -0.000515 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7737283 5.8942455 4.5914847 ********************************************************************** 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 -- -1.32712 -1.12520 -0.88827 -0.70105 -0.61959 Alpha occ. eigenvalues -- -0.55135 -0.51390 -0.44833 -0.44162 -0.43754 Alpha occ. eigenvalues -- -0.34379 Alpha virt. eigenvalues -- 0.01708 0.08498 0.14487 0.14520 0.15730 Alpha virt. eigenvalues -- 0.16929 0.18709 0.18931 0.20810 0.21073 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136320 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880300 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.208015 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888017 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887310 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136341 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.880318 0.000000 0.000000 0.000000 8 C 0.000000 4.208038 0.000000 0.000000 9 H 0.000000 0.000000 0.888012 0.000000 10 H 0.000000 0.000000 0.000000 0.887329 Mulliken charges: 1 1 C -0.136320 2 H 0.119700 3 C -0.208015 4 H 0.111983 5 H 0.112690 6 C -0.136341 7 H 0.119682 8 C -0.208038 9 H 0.111988 10 H 0.112671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016620 3 C 0.016659 6 C -0.016659 8 C 0.016620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0414 Z= -0.0029 Tot= 0.0415 N-N= 7.000308283457D+01 E-N=-1.117146589597D+02 KE=-1.339838396837D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RAM1|ZDO|C4H6|BN711|30-Oct-2013|0| |# opt freq am1 geom=connectivity||Title Card Required||0,1|C,-4.72111 26171,1.6197512985,-0.103146843|H,-4.2034669799,2.1416250767,-0.928788 7778|C,-5.6450281376,2.2636842837,0.6140348137|H,-6.193205248,1.797807 3443,1.4431888626|H,-5.913478728,3.3085076295,0.4105954551|C,-4.306342 5923,0.2444952238,0.0929713754|H,-3.5281360254,-0.104701914,-0.6100339 273|C,-4.781612091,-0.5867123023,1.0237026531|H,-5.5540030087,-0.29808 15802,1.7482859709|H,-4.421695392,-1.6196239299,1.1175995172||Version= EM64W-G09RevD.01|State=1-A|HF=0.0487977|RMSD=3.189e-009|RMSF=9.768e-00 5|Dipole=-0.0112981,-0.001773,0.0116289|PG=C01 [X(C4H6)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. 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 Wed Oct 30 15:56:06 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\cis-butadiene_start.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7211126171,1.6197512985,-0.103146843 H,0,-4.2034669799,2.1416250767,-0.9287887778 C,0,-5.6450281376,2.2636842837,0.6140348137 H,0,-6.193205248,1.7978073443,1.4431888626 H,0,-5.913478728,3.3085076295,0.4105954551 C,0,-4.3063425923,0.2444952238,0.0929713754 H,0,-3.5281360254,-0.104701914,-0.6100339273 C,0,-4.781612091,-0.5867123023,1.0237026531 H,0,-5.5540030087,-0.2980815802,1.7482859709 H,0,-4.421695392,-1.6196239299,1.1175995172 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3351 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4498 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0978 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3353 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.838 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.513 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.649 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.1344 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.918 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.9474 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.5237 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 125.6584 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8178 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.1525 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.9106 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.9369 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 179.8604 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.0013 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -0.0321 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -179.8937 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.1442 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 179.855 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 179.7533 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -0.2475 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) 0.0401 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) -179.971 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.9608 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0281 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.721113 1.619751 -0.103147 2 1 0 -4.203467 2.141625 -0.928789 3 6 0 -5.645028 2.263684 0.614035 4 1 0 -6.193205 1.797807 1.443189 5 1 0 -5.913479 3.308508 0.410595 6 6 0 -4.306343 0.244495 0.092971 7 1 0 -3.528136 -0.104702 -0.610034 8 6 0 -4.781612 -0.586712 1.023703 9 1 0 -5.554003 -0.298082 1.748286 10 1 0 -4.421695 -1.619624 1.117600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105438 0.000000 3 C 1.335148 2.115018 0.000000 4 H 2.142409 3.115052 1.097741 0.000000 5 H 2.130156 2.465706 1.097775 1.851138 0.000000 6 C 1.449767 2.157239 2.478046 2.792153 3.474470 7 H 2.157282 2.367205 3.404237 3.864953 4.287370 8 C 2.478292 3.404453 3.006339 2.802588 4.102409 9 H 2.792775 3.865598 2.803115 2.212332 3.863434 10 H 3.474683 4.287461 4.102463 3.863042 5.197283 6 7 8 9 10 6 C 0.000000 7 H 1.105333 0.000000 8 C 1.335308 2.114860 0.000000 9 H 2.142688 3.114997 1.097687 0.000000 10 H 2.130284 2.465391 1.097845 1.851043 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725004 0.575012 0.001078 2 1 0 -1.183692 1.580794 0.002063 3 6 0 -1.503107 -0.509964 -0.000308 4 1 0 -1.105800 -1.533279 -0.003568 5 1 0 -2.598558 -0.438575 -0.000488 6 6 0 0.724762 0.575074 -0.000765 7 1 0 1.183507 1.580711 -0.003476 8 6 0 1.503232 -0.509837 0.000559 9 1 0 1.106523 -1.533328 0.002602 10 1 0 2.598725 -0.438027 -0.000515 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7737283 5.8942455 4.5914847 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0030828346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\cis-butadiene_start.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487976984900E-01 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=4.01D-01 Max=3.65D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.39D-02 Max=2.45D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=5.12D-03 Max=2.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=4.06D-04 Max=2.29D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=4.02D-05 Max=1.90D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=3.75D-06 Max=2.24D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 31 RMS=4.97D-07 Max=2.00D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 2 RMS=4.14D-08 Max=1.76D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=4.47D-09 Max=1.79D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32712 -1.12520 -0.88827 -0.70105 -0.61959 Alpha occ. eigenvalues -- -0.55135 -0.51390 -0.44833 -0.44162 -0.43754 Alpha occ. eigenvalues -- -0.34379 Alpha virt. eigenvalues -- 0.01708 0.08498 0.14487 0.14520 0.15730 Alpha virt. eigenvalues -- 0.16929 0.18709 0.18931 0.20810 0.21073 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136320 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880300 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.208015 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888017 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887310 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136341 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.880318 0.000000 0.000000 0.000000 8 C 0.000000 4.208038 0.000000 0.000000 9 H 0.000000 0.000000 0.888012 0.000000 10 H 0.000000 0.000000 0.000000 0.887329 Mulliken charges: 1 1 C -0.136320 2 H 0.119700 3 C -0.208015 4 H 0.111983 5 H 0.112690 6 C -0.136341 7 H 0.119682 8 C -0.208038 9 H 0.111988 10 H 0.112671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016620 3 C 0.016659 6 C -0.016659 8 C 0.016620 APT charges: 1 1 C -0.085532 2 H 0.093363 3 C -0.194357 4 H 0.082110 5 H 0.104461 6 C -0.085606 7 H 0.093334 8 C -0.194330 9 H 0.082130 10 H 0.104427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007831 3 C -0.007786 6 C 0.007728 8 C -0.007774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0414 Z= -0.0029 Tot= 0.0415 N-N= 7.000308283457D+01 E-N=-1.117146589608D+02 KE=-1.339838396828D+01 Exact polarizability: 55.397 -0.004 43.680 0.013 -0.003 6.767 Approx polarizability: 34.903 -0.005 33.715 0.009 -0.002 4.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -29.1617 -0.0151 -0.0140 -0.0006 12.3046 15.0024 Low frequencies --- 22.0521 312.9166 486.0451 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2430393 0.2100053 4.3351622 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -29.0171 312.9165 486.0451 Red. masses -- 1.4874 2.6028 1.1393 Frc consts -- 0.0007 0.1502 0.1586 IR Inten -- 0.0001 0.0338 7.9242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.10 0.00 0.00 0.00 -0.07 2 1 0.00 0.00 0.49 -0.12 0.04 0.00 0.00 0.00 0.22 3 6 0.00 0.00 -0.08 0.24 -0.08 0.00 0.00 0.00 0.04 4 1 0.00 0.00 -0.47 0.48 0.02 0.00 0.00 0.00 -0.38 5 1 0.00 0.00 0.12 0.22 -0.36 0.00 0.00 0.00 0.55 6 6 0.00 0.00 -0.12 0.00 0.10 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 -0.49 0.12 0.04 0.00 0.00 0.00 0.22 8 6 0.00 0.00 0.08 -0.24 -0.08 0.00 0.00 0.00 0.04 9 1 0.00 0.00 0.47 -0.48 0.02 0.00 0.00 0.00 -0.38 10 1 0.00 0.00 -0.12 -0.22 -0.36 0.00 0.00 0.00 0.55 4 5 6 A A A Frequencies -- 588.0497 695.8309 943.0561 Red. masses -- 2.1436 1.3095 1.1497 Frc consts -- 0.4367 0.3736 0.6024 IR Inten -- 0.2956 0.0000 39.9809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.18 0.00 0.00 0.00 0.12 0.00 0.00 0.08 2 1 -0.02 0.20 0.00 0.00 0.00 0.14 0.00 0.00 -0.62 3 6 0.07 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 4 1 0.48 0.20 0.00 0.00 0.00 0.39 0.00 0.00 -0.27 5 1 0.06 -0.36 0.00 0.00 0.00 -0.56 0.00 0.00 0.19 6 6 -0.11 -0.18 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 7 1 -0.02 -0.20 0.00 0.00 0.00 -0.14 0.00 0.00 -0.62 8 6 0.07 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 9 1 0.48 -0.20 0.00 0.00 0.00 -0.39 0.00 0.00 -0.27 10 1 0.06 0.36 0.00 0.00 0.00 0.56 0.00 0.00 0.19 7 8 9 A A A Frequencies -- 958.9307 997.9213 1051.4009 Red. masses -- 1.3909 1.4270 1.3833 Frc consts -- 0.7536 0.8373 0.9010 IR Inten -- 0.0228 0.0004 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.05 2 1 -0.07 -0.06 0.00 0.00 0.00 0.66 0.00 0.00 0.02 3 6 0.12 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.12 4 1 -0.36 -0.18 0.00 0.00 0.00 0.23 0.00 0.00 -0.50 5 1 0.13 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 -0.49 6 6 -0.06 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.05 7 1 0.07 -0.06 0.00 0.00 0.00 -0.65 0.00 0.00 -0.02 8 6 -0.12 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 9 1 0.36 -0.18 0.00 0.00 0.00 -0.23 0.00 0.00 0.50 10 1 -0.13 0.54 0.00 0.00 0.00 0.02 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 1055.2626 1085.7397 1187.6459 Red. masses -- 1.3388 1.6550 1.4603 Frc consts -- 0.8784 1.1495 1.2136 IR Inten -- 91.9690 2.8777 0.0559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.08 -0.09 0.00 0.10 -0.08 0.00 2 1 0.00 0.00 -0.02 0.25 0.00 0.00 0.62 0.17 0.00 3 6 0.00 0.00 0.12 -0.12 0.03 0.00 0.04 0.05 0.00 4 1 0.00 0.00 -0.50 0.35 0.19 0.00 0.21 0.11 0.00 5 1 0.00 0.00 -0.48 -0.13 -0.48 0.00 0.05 0.04 0.00 6 6 0.00 0.00 -0.03 0.08 0.09 0.00 -0.10 -0.08 0.00 7 1 0.00 0.00 -0.02 0.25 0.00 0.00 -0.62 0.17 0.00 8 6 0.00 0.00 0.12 -0.12 -0.03 0.00 -0.04 0.05 0.00 9 1 0.00 0.00 -0.50 0.35 -0.19 0.00 -0.21 0.11 0.00 10 1 0.00 0.00 -0.49 -0.13 0.48 0.00 -0.05 0.04 0.00 13 14 15 A A A Frequencies -- 1289.5064 1357.4762 1401.9822 Red. masses -- 1.1415 1.4160 1.0915 Frc consts -- 1.1184 1.5373 1.2641 IR Inten -- 0.0482 0.0002 0.9372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 0.00 2 1 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 0.00 3 6 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 0.00 4 1 -0.17 -0.13 0.00 -0.36 -0.21 0.00 0.45 0.16 0.00 5 1 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 0.00 6 6 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 0.00 7 1 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 0.00 8 6 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 0.00 9 1 -0.17 0.13 0.00 0.36 -0.21 0.00 0.45 -0.16 0.00 10 1 0.00 0.04 0.00 0.02 -0.14 0.00 0.02 -0.50 0.00 16 17 18 A A A Frequencies -- 1451.3228 1835.8399 1866.0962 Red. masses -- 1.3850 7.6651 9.5369 Frc consts -- 1.7188 15.2207 19.5671 IR Inten -- 4.1957 0.8985 0.4507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.00 0.24 0.32 0.00 -0.42 -0.29 0.00 2 1 0.09 0.09 0.00 -0.30 0.06 0.00 0.01 -0.15 0.00 3 6 -0.04 -0.08 0.00 -0.21 -0.30 0.00 0.22 0.29 0.00 4 1 0.42 0.12 0.00 0.16 -0.16 0.00 -0.16 0.16 0.00 5 1 0.01 0.52 0.00 -0.20 0.10 0.00 0.20 -0.01 0.00 6 6 0.10 0.02 0.00 0.25 -0.33 0.00 0.41 -0.28 0.00 7 1 -0.09 0.09 0.00 -0.30 -0.06 0.00 -0.01 -0.15 0.00 8 6 0.04 -0.08 0.00 -0.22 0.30 0.00 -0.22 0.28 0.00 9 1 -0.42 0.12 0.00 0.16 0.17 0.00 0.16 0.16 0.00 10 1 -0.01 0.52 0.00 -0.20 -0.10 0.00 -0.19 -0.01 0.00 19 20 21 A A A Frequencies -- 3140.4072 3148.5564 3177.6365 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2488 6.3113 6.5644 IR Inten -- 0.2037 15.7569 9.4503 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.01 -0.05 0.00 0.01 -0.02 0.00 2 1 -0.28 0.63 0.00 -0.25 0.55 0.00 -0.09 0.21 0.00 3 6 -0.02 0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 0.00 4 1 0.07 -0.18 0.00 0.08 -0.21 0.00 -0.15 0.45 0.00 5 1 0.14 0.00 0.00 0.19 0.00 0.00 -0.47 0.01 0.00 6 6 0.02 0.05 0.00 -0.02 -0.05 0.00 0.01 0.02 0.00 7 1 -0.26 -0.59 0.00 0.27 0.60 0.00 -0.09 -0.21 0.00 8 6 -0.01 -0.01 0.00 0.02 0.02 0.00 0.05 0.04 0.00 9 1 0.06 0.17 0.00 -0.08 -0.23 0.00 -0.15 -0.44 0.00 10 1 0.13 0.00 0.00 -0.21 0.00 0.00 -0.48 -0.01 0.00 22 23 24 A A A Frequencies -- 3179.5319 3213.6806 3215.2533 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5759 6.4141 6.4151 IR Inten -- 19.2111 41.2612 17.9255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.13 -0.28 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 3 6 -0.05 0.04 0.00 0.03 0.04 0.00 -0.03 -0.04 0.00 4 1 0.15 -0.43 0.00 0.18 -0.44 0.00 -0.19 0.45 0.00 5 1 0.43 -0.01 0.00 -0.49 0.04 0.00 0.52 -0.04 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.29 0.00 0.01 0.03 0.00 0.01 0.02 0.00 8 6 0.05 0.04 0.00 0.03 -0.04 0.00 0.03 -0.03 0.00 9 1 -0.14 -0.43 0.00 0.19 0.47 0.00 0.18 0.44 0.00 10 1 -0.44 -0.01 0.00 -0.51 -0.04 0.00 -0.50 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 -- 86.87613 306.18697 393.06266 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99698 0.28288 0.22036 Rotational constants (GHZ): 20.77373 5.89425 4.59148 1 imaginary frequencies ignored. Zero-point vibrational energy 225137.7 (Joules/Mol) 53.80921 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 450.22 699.31 846.07 1001.14 1356.85 (Kelvin) 1379.69 1435.78 1512.73 1518.29 1562.14 1708.76 1855.31 1953.10 2017.14 2088.13 2641.36 2684.89 4518.34 4530.06 4571.90 4574.63 4623.76 4626.03 Zero-point correction= 0.085750 (Hartree/Particle) Thermal correction to Energy= 0.089769 Thermal correction to Enthalpy= 0.090713 Thermal correction to Gibbs Free Energy= 0.059716 Sum of electronic and zero-point Energies= 0.134548 Sum of electronic and thermal Energies= 0.138567 Sum of electronic and thermal Enthalpies= 0.139511 Sum of electronic and thermal Free Energies= 0.108514 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.331 13.696 65.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.862 Vibrational 54.553 7.734 3.493 Vibration 1 0.701 1.649 1.347 Vibration 2 0.842 1.281 0.694 Vibration 3 0.945 1.057 0.471 Q Log10(Q) Ln(Q) Total Bot 0.340818D-27 -27.467478 -63.246204 Total V=0 0.943841D+12 11.974899 27.573223 Vib (Bot) 0.596197D-39 -39.224610 -90.318003 Vib (Bot) 1 0.603266D+00 -0.219491 -0.505398 Vib (Bot) 2 0.342308D+00 -0.465583 -1.072044 Vib (Bot) 3 0.257039D+00 -0.590000 -1.358526 Vib (V=0) 0.165107D+01 0.217766 0.501424 Vib (V=0) 1 0.128354D+01 0.108408 0.249619 Vib (V=0) 2 0.110595D+01 0.043735 0.100704 Vib (V=0) 3 0.106220D+01 0.026206 0.060343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.366034D+05 4.563521 10.507895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049848 -0.000193495 -0.000048325 2 1 -0.000021310 -0.000037409 0.000153203 3 6 -0.000048509 -0.000122234 -0.000125701 4 1 0.000091250 0.000055482 -0.000006870 5 1 0.000068752 -0.000023762 0.000041834 6 6 -0.000131576 0.000008360 0.000213678 7 1 -0.000038159 0.000040130 0.000053046 8 6 0.000098313 0.000166035 -0.000218000 9 1 0.000054115 0.000020218 -0.000029743 10 1 -0.000023027 0.000086674 -0.000033122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218000 RMS 0.000097675 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000411718 RMS 0.000106470 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 --- -0.00021 0.01985 0.02155 0.02729 0.02790 Eigenvalues --- 0.04939 0.04972 0.09809 0.10006 0.11300 Eigenvalues --- 0.11704 0.12307 0.12542 0.15942 0.20748 Eigenvalues --- 0.35379 0.35399 0.35882 0.36007 0.37597 Eigenvalues --- 0.37612 0.52651 0.81821 0.84109 Eigenvalue 1 is -2.14D-04 should be greater than 0.000000 Eigenvector: D8 D6 D7 D5 D11 1 -0.51760 -0.49949 -0.49949 -0.48138 -0.02214 D1 D12 D2 D4 D10 1 -0.02213 -0.01178 -0.01177 0.00723 0.00722 Angle between quadratic step and forces= 77.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00187648 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08898 -0.00014 0.00000 -0.00034 -0.00034 2.08863 R2 2.52306 -0.00017 0.00000 -0.00015 -0.00015 2.52292 R3 2.73966 -0.00032 0.00000 -0.00052 -0.00052 2.73914 R4 2.07443 -0.00007 0.00000 -0.00021 -0.00021 2.07423 R5 2.07449 -0.00005 0.00000 -0.00010 -0.00010 2.07440 R6 2.08878 -0.00007 0.00000 -0.00014 -0.00014 2.08863 R7 2.52337 -0.00041 0.00000 -0.00045 -0.00045 2.52292 R8 2.07433 -0.00005 0.00000 -0.00010 -0.00010 2.07423 R9 2.07463 -0.00009 0.00000 -0.00023 -0.00023 2.07440 A1 2.09157 -0.00001 0.00000 -0.00023 -0.00023 2.09133 A2 1.99863 0.00001 0.00000 0.00011 0.00011 1.99874 A3 2.19299 0.00000 0.00000 0.00013 0.00013 2.19311 A4 2.14910 0.00001 0.00000 0.00014 0.00014 2.14924 A5 2.12787 -0.00002 0.00000 -0.00017 -0.00017 2.12770 A6 2.00621 0.00001 0.00000 0.00004 0.00004 2.00625 A7 1.99882 0.00001 0.00000 -0.00008 -0.00008 1.99874 A8 2.19315 -0.00004 0.00000 -0.00004 -0.00004 2.19312 A9 2.09122 0.00003 0.00000 0.00012 0.00012 2.09133 A10 2.14942 -0.00002 0.00000 -0.00018 -0.00018 2.14924 A11 2.12774 -0.00001 0.00000 -0.00004 -0.00004 2.12770 A12 2.00603 0.00004 0.00000 0.00022 0.00022 2.00625 D1 3.13916 0.00010 0.00000 0.00213 0.00213 3.14129 D2 -0.00002 -0.00003 0.00000 -0.00014 -0.00014 -0.00016 D3 -0.00056 0.00004 0.00000 0.00052 0.00052 -0.00004 D4 -3.13974 -0.00009 0.00000 -0.00175 -0.00175 -3.14149 D5 -0.00252 -0.00003 0.00000 -0.00418 -0.00418 -0.00670 D6 3.13906 -0.00003 0.00000 -0.00442 -0.00442 3.13464 D7 3.13729 0.00003 0.00000 -0.00264 -0.00264 3.13464 D8 -0.00432 0.00003 0.00000 -0.00288 -0.00288 -0.00720 D9 0.00070 -0.00002 0.00000 -0.00074 -0.00074 -0.00004 D10 -3.14109 -0.00001 0.00000 -0.00041 -0.00041 -3.14149 D11 -3.14091 -0.00002 0.00000 -0.00099 -0.00099 3.14128 D12 0.00049 -0.00001 0.00000 -0.00065 -0.00065 -0.00016 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 30 15:56:11 2013.