Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.63898 0.07987 0. C 0.75618 0.07987 0. C 1.45372 1.28762 0. C 0.75607 2.49613 -0.0012 C -0.63876 2.49605 -0.00168 C -1.33636 1.28785 -0.00068 H -1.18874 -0.87244 0.00045 H 1.07233 -0.46782 0.86313 H 2.08535 1.28799 0.86368 H 1.07195 3.04447 0.86161 H -0.95525 3.04459 0.86078 H -2.43596 1.28803 -0.00086 H -0.95466 3.04283 -0.86548 H 1.07255 3.0431 -0.86466 H 2.08683 1.28713 -0.8626 H 1.07233 -0.46782 -0.86313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.1857 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.1857 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 107.1857 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 107.1857 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 107.5417 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.1891 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 107.1891 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 107.1891 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 107.1891 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 107.544 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 107.1891 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 107.1891 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 107.5441 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 107.1866 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 107.1866 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 107.1866 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 107.1866 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 107.5423 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.008 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 119.992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 122.4291 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -122.3644 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -57.5762 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 57.6303 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 122.3369 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -122.4506 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.4536 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.0599 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 115.1527 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 122.3399 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -115.2664 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,15) -0.0538 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 122.4278 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -122.3596 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -122.3596 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0341 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 115.2467 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) 122.4278 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -115.1785 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 0.0342 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 122.409 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -122.3828 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -122.3806 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) 0.0153 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 115.2235 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 122.4068 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) -115.1973 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,13) 0.0109 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 179.9881 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -122.4335 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) 57.5922 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 122.3583 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) -57.616 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638978 0.079872 0.000000 2 6 0 0.756182 0.079872 0.000000 3 6 0 1.453720 1.287623 0.000000 4 6 0 0.756066 2.496132 -0.001199 5 6 0 -0.638759 2.496054 -0.001678 6 6 0 -1.336360 1.287848 -0.000682 7 1 0 -1.188737 -0.872445 0.000450 8 1 0 1.072335 -0.467815 0.863126 9 1 0 2.085348 1.287989 0.863682 10 1 0 1.071953 3.044466 0.861613 11 1 0 -0.955254 3.044591 0.860782 12 1 0 -2.435964 1.288031 -0.000862 13 1 0 -0.954661 3.042826 -0.865475 14 1 0 1.072546 3.043096 -0.864664 15 1 0 2.086831 1.287132 -0.862595 16 1 0 1.072335 -0.467815 -0.863126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 1.993374 1.070000 1.992989 3.103557 3.529908 9 H 3.102812 1.993031 1.070000 1.993645 3.103068 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.102869 3.529183 3.103238 1.993097 1.070000 14 H 3.529540 3.102970 1.993645 1.070000 1.993129 15 H 3.103479 1.993031 1.070000 1.993645 3.103468 16 H 1.993374 1.070000 1.992989 3.102890 3.529087 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.103277 2.453646 0.000000 9 H 3.529194 4.016500 2.027078 0.000000 10 H 3.103100 4.603750 3.512282 2.027853 0.000000 11 H 1.993366 4.017195 4.055629 3.511542 2.027207 12 H 1.099604 2.494641 4.017167 4.603227 4.016766 13 H 1.993366 4.016710 4.406969 3.912940 2.662706 14 H 3.103254 4.603616 3.913024 2.663334 1.726278 15 H 3.530033 4.017209 2.662171 1.726278 2.662911 16 H 3.102897 2.453963 1.726252 2.662876 3.912908 11 12 13 14 15 11 H 0.000000 12 H 2.453657 0.000000 13 H 1.726259 2.453797 0.000000 14 H 2.662544 4.016970 2.027207 0.000000 15 H 3.913180 4.604157 3.511858 2.027853 0.000000 16 H 4.406810 4.016796 4.053803 3.510912 2.027077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.696657 1.267310 -0.000057 2 6 0 1.394916 0.059459 0.000264 3 6 0 0.698422 -1.148894 -0.000291 4 6 0 -0.697005 -1.149747 0.000031 5 6 0 -1.395029 0.057853 0.000189 6 6 0 -0.698172 1.266489 -0.000251 7 1 0 1.245973 2.219883 -0.000069 8 1 0 2.027846 0.059946 -0.862464 9 1 0 1.014769 -1.695821 -0.863828 10 1 0 -1.013083 -1.697574 -0.863033 11 1 0 -2.027782 0.057406 -0.862668 12 1 0 -1.248667 2.218373 -0.000324 13 1 0 -2.027041 0.057608 0.863590 14 1 0 -1.012684 -1.697570 0.863245 15 1 0 1.015169 -1.696845 0.862450 16 1 0 2.026761 0.059778 0.863787 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1670695 5.0580532 2.7213327 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 150.9653704417 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.979307488410E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.84D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.36D-06 Max=4.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=1.45D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=2.12D-08 Max=9.56D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17721 -1.03299 -0.98245 -0.80970 -0.79389 Alpha occ. eigenvalues -- -0.64991 -0.63622 -0.58242 -0.55194 -0.54398 Alpha occ. eigenvalues -- -0.49096 -0.48255 -0.48197 -0.41650 -0.41039 Alpha occ. eigenvalues -- -0.39020 -0.32376 Alpha virt. eigenvalues -- 0.05030 0.16094 0.16215 0.18873 0.19241 Alpha virt. eigenvalues -- 0.19672 0.19996 0.21257 0.22491 0.22785 Alpha virt. eigenvalues -- 0.22952 0.23877 0.24167 0.24668 0.25840 Alpha virt. eigenvalues -- 0.26027 0.26523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156982 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.272210 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.259709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259686 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.272206 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156997 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866254 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854495 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867926 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867936 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854498 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866256 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854484 0.000000 0.000000 0.000000 14 H 0.000000 0.867940 0.000000 0.000000 15 H 0.000000 0.000000 0.867937 0.000000 16 H 0.000000 0.000000 0.000000 0.854482 Mulliken charges: 1 1 C -0.156982 2 C -0.272210 3 C -0.259709 4 C -0.259686 5 C -0.272206 6 C -0.156997 7 H 0.133746 8 H 0.145505 9 H 0.132074 10 H 0.132064 11 H 0.145502 12 H 0.133744 13 H 0.145516 14 H 0.132060 15 H 0.132063 16 H 0.145518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023236 2 C 0.018813 3 C 0.004427 4 C 0.004438 5 C 0.018811 6 C -0.023253 APT charges: 1 1 C -0.156982 2 C -0.272210 3 C -0.259709 4 C -0.259686 5 C -0.272206 6 C -0.156997 7 H 0.133746 8 H 0.145505 9 H 0.132074 10 H 0.132064 11 H 0.145502 12 H 0.133744 13 H 0.145516 14 H 0.132060 15 H 0.132063 16 H 0.145518 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023236 2 C 0.018813 3 C 0.004427 4 C 0.004438 5 C 0.018811 6 C -0.023253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.5878 Z= 0.0007 Tot= 0.5878 N-N= 1.509653704417D+02 E-N=-2.586152082903D+02 KE=-2.160555149748D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.005 0.011 22.469 0.004 -0.002 19.621 Calling FoFJK, ICntrl= 100147 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 -0.131338206 0.046328465 -0.000023349 2 6 0.003127078 -0.102164127 0.000002452 3 6 0.104023477 0.000502439 0.000101267 4 6 0.052330593 0.089848855 -0.000058737 5 6 -0.086763123 0.053815233 -0.000062621 6 6 -0.025561173 -0.136911946 0.000066473 7 1 0.003043499 0.004953255 0.000003491 8 1 0.011015774 -0.027200295 0.024970378 9 1 0.029839958 -0.000097310 0.023978120 10 1 0.014822669 0.025931841 0.023929733 11 1 -0.018045645 0.023164410 0.024937138 12 1 0.005805841 0.000148976 0.000012006 13 1 -0.018031214 0.023108312 -0.024998665 14 1 0.014836359 0.025894668 -0.023961621 15 1 0.029885919 -0.000122212 -0.023921409 16 1 0.011008194 -0.027200563 -0.024974655 ------------------------------------------------------------------- Cartesian Forces: Max 0.136911946 RMS 0.044055736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.160881839 RMS 0.036456231 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00135 -0.00122 0.00419 0.01914 0.01960 Eigenvalues --- 0.03092 0.03232 0.03392 0.03655 0.03690 Eigenvalues --- 0.03721 0.03896 0.04217 0.08806 0.10125 Eigenvalues --- 0.10196 0.10534 0.10573 0.10859 0.10892 Eigenvalues --- 0.11057 0.12325 0.13619 0.16469 0.18017 Eigenvalues --- 0.18285 0.26116 0.27197 0.29075 0.29132 Eigenvalues --- 0.29148 0.29232 0.29861 0.29922 0.31167 Eigenvalues --- 0.31635 0.52550 0.61197 0.61859 0.69623 Eigenvalues --- 0.70277 0.81200 RFO step: Lambda=-1.35466702D-01 EMin=-1.35031488D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.07888416 RMS(Int)= 0.00348784 Iteration 2 RMS(Cart)= 0.00363614 RMS(Int)= 0.00065445 Iteration 3 RMS(Cart)= 0.00001052 RMS(Int)= 0.00065440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.11015 0.00000 0.08954 0.08911 2.72558 R2 2.63584 -0.03627 0.00000 -0.06849 -0.06842 2.56743 R3 2.07796 -0.00581 0.00000 -0.00900 -0.00900 2.06896 R4 2.63562 0.16088 0.00000 0.12061 0.12011 2.75573 R5 2.02201 0.03732 0.00000 0.04177 0.04177 2.06378 R6 2.02201 0.03732 0.00000 0.04317 0.04317 2.06517 R7 2.63697 0.15751 0.00000 0.12131 0.12123 2.75821 R8 2.02201 0.03697 0.00000 0.04060 0.04060 2.06261 R9 2.02201 0.03697 0.00000 0.03929 0.03929 2.06129 R10 2.63584 0.16074 0.00000 0.12054 0.12098 2.75682 R11 2.02201 0.03696 0.00000 0.03971 0.03971 2.06171 R12 2.02201 0.03696 0.00000 0.04017 0.04017 2.06218 R13 2.63643 0.11019 0.00000 0.08955 0.09005 2.72648 R14 2.02201 0.03731 0.00000 0.04230 0.04230 2.06431 R15 2.02201 0.03731 0.00000 0.04263 0.04263 2.06464 R16 2.07795 -0.00581 0.00000 -0.00899 -0.00899 2.06896 A1 2.09437 0.03108 0.00000 0.03483 0.03285 2.12722 A2 2.09435 -0.01571 0.00000 -0.03271 -0.03173 2.06262 A3 2.09447 -0.01538 0.00000 -0.00212 -0.00115 2.09332 A4 2.09455 -0.00866 0.00000 -0.02138 -0.02396 2.07058 A5 1.87074 0.00056 0.00000 0.00890 0.01021 1.88095 A6 1.87074 0.00055 0.00000 0.00108 0.00152 1.87226 A7 1.87074 0.00683 0.00000 0.00924 0.00953 1.88027 A8 1.87074 0.00685 0.00000 0.01449 0.01567 1.88642 A9 1.87696 -0.00654 0.00000 -0.01278 -0.01315 1.86381 A10 2.09429 -0.02244 0.00000 -0.01354 -0.01552 2.07878 A11 1.87080 0.00766 0.00000 0.00532 0.00591 1.87671 A12 1.87080 0.00767 0.00000 0.00683 0.00748 1.87828 A13 1.87080 0.00780 0.00000 0.00517 0.00536 1.87616 A14 1.87080 0.00781 0.00000 0.00704 0.00808 1.87889 A15 1.87700 -0.00817 0.00000 -0.01167 -0.01196 1.86504 A16 2.09429 -0.02244 0.00000 -0.01354 -0.01479 2.07950 A17 1.87080 0.00780 0.00000 0.00544 0.00543 1.87624 A18 1.87080 0.00782 0.00000 0.00678 0.00758 1.87838 A19 1.87080 0.00766 0.00000 0.00656 0.00701 1.87781 A20 1.87080 0.00766 0.00000 0.00559 0.00594 1.87675 A21 1.87700 -0.00817 0.00000 -0.01167 -0.01186 1.86514 A22 2.09448 -0.00863 0.00000 -0.02132 -0.02188 2.07259 A23 1.87076 0.00682 0.00000 0.01173 0.01154 1.88230 A24 1.87076 0.00683 0.00000 0.01197 0.01250 1.88326 A25 1.87076 0.00056 0.00000 0.00635 0.00703 1.87778 A26 1.87076 0.00054 0.00000 0.00359 0.00342 1.87418 A27 1.87697 -0.00653 0.00000 -0.01278 -0.01292 1.86405 A28 2.09440 0.03109 0.00000 0.03484 0.03378 2.12818 A29 2.09453 -0.01539 0.00000 -0.00215 -0.00163 2.09290 A30 2.09426 -0.01570 0.00000 -0.03269 -0.03217 2.06209 D1 0.00056 0.00001 0.00000 0.09477 0.09577 0.09633 D2 2.13679 0.00351 0.00000 0.09957 0.10005 2.23684 D3 -2.13566 -0.00350 0.00000 0.08967 0.09058 -2.04509 D4 -3.14112 0.00001 0.00000 0.08783 0.08833 -3.05279 D5 -1.00489 0.00351 0.00000 0.09264 0.09262 -0.91228 D6 1.00584 -0.00350 0.00000 0.08274 0.08314 1.08898 D7 0.00026 0.00000 0.00000 0.00123 0.00137 0.00163 D8 3.14140 0.00000 0.00000 -0.00302 -0.00355 3.13785 D9 -3.14124 0.00000 0.00000 0.00816 0.00894 -3.13231 D10 -0.00010 0.00000 0.00000 0.00391 0.00401 0.00392 D11 -0.00099 0.00000 0.00000 -0.15587 -0.15497 -0.15596 D12 2.13518 0.00098 0.00000 -0.15403 -0.15386 1.98132 D13 -2.13717 -0.00098 0.00000 -0.16158 -0.16113 -2.29829 D14 -2.13722 -0.00043 0.00000 -0.16051 -0.15959 -2.29681 D15 -0.00104 0.00054 0.00000 -0.15867 -0.15848 -0.15953 D16 2.00979 -0.00142 0.00000 -0.16622 -0.16575 1.84405 D17 2.13523 0.00044 0.00000 -0.15731 -0.15686 1.97837 D18 -2.01178 0.00142 0.00000 -0.15547 -0.15576 -2.16753 D19 -0.00094 -0.00054 0.00000 -0.16303 -0.16302 -0.16396 D20 0.00060 -0.00001 0.00000 0.12104 0.12093 0.12153 D21 2.13677 0.00090 0.00000 0.12487 0.12439 2.26116 D22 -2.13558 -0.00092 0.00000 0.11735 0.11706 -2.01852 D23 -2.13558 -0.00091 0.00000 0.11913 0.11956 -2.01602 D24 0.00059 0.00000 0.00000 0.12296 0.12302 0.12361 D25 2.01143 -0.00182 0.00000 0.11544 0.11569 2.12712 D26 2.13677 0.00091 0.00000 0.12665 0.12679 2.26356 D27 -2.01024 0.00182 0.00000 0.13048 0.13025 -1.87999 D28 0.00060 0.00000 0.00000 0.12296 0.12292 0.12352 D29 0.00023 -0.00001 0.00000 -0.02510 -0.02594 -0.02571 D30 2.13644 0.00044 0.00000 -0.02171 -0.02239 2.11405 D31 -2.13598 -0.00045 0.00000 -0.02492 -0.02544 -2.16142 D32 -2.13594 -0.00099 0.00000 -0.02838 -0.02863 -2.16457 D33 0.00027 -0.00054 0.00000 -0.02499 -0.02508 -0.02481 D34 2.01103 -0.00143 0.00000 -0.02820 -0.02812 1.98291 D35 2.13640 0.00097 0.00000 -0.02083 -0.02126 2.11514 D36 -2.01057 0.00142 0.00000 -0.01744 -0.01771 -2.02828 D37 0.00019 0.00054 0.00000 -0.02065 -0.02076 -0.02057 D38 -0.00066 -0.00001 0.00000 -0.03605 -0.03689 -0.03755 D39 3.14138 -0.00001 0.00000 -0.03181 -0.03206 3.10933 D40 -2.13687 -0.00351 0.00000 -0.04206 -0.04269 -2.17956 D41 1.00517 -0.00351 0.00000 -0.03781 -0.03786 0.96731 D42 2.13556 0.00350 0.00000 -0.03214 -0.03286 2.10269 D43 -1.00559 0.00350 0.00000 -0.02790 -0.02803 -1.03362 Item Value Threshold Converged? Maximum Force 0.160882 0.000450 NO RMS Force 0.036456 0.000300 NO Maximum Displacement 0.294862 0.001800 NO RMS Displacement 0.079126 0.001200 NO Predicted change in Energy=-6.866812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676951 0.077875 0.016606 2 6 0 0.763547 0.030522 -0.038171 3 6 0 1.507530 1.282080 0.043323 4 6 0 0.780184 2.545871 -0.021281 5 6 0 -0.678510 2.527470 -0.011086 6 6 0 -1.356218 1.254423 0.030301 7 1 0 -1.224874 -0.869703 0.040324 8 1 0 1.106971 -0.614044 0.773794 9 1 0 2.065636 1.272250 0.981280 10 1 0 1.108120 3.156585 0.821212 11 1 0 -1.014657 3.108558 0.850684 12 1 0 -2.450385 1.252775 0.068753 13 1 0 -1.027278 3.054082 -0.902559 14 1 0 1.096038 3.062829 -0.928933 15 1 0 2.242865 1.282088 -0.762347 16 1 0 1.036587 -0.466201 -0.972528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442317 0.000000 3 C 2.494550 1.458270 0.000000 4 C 2.866301 2.515461 1.459579 0.000000 5 C 2.449752 2.883576 2.516490 1.458845 0.000000 6 C 1.358623 2.448679 2.863911 2.496941 1.442792 7 H 1.094846 2.184122 3.477961 3.961086 3.441212 8 H 2.057780 1.092104 2.071068 3.274751 3.697713 9 H 3.143073 2.067995 1.091486 2.068725 3.176586 10 H 3.648606 3.260297 2.068431 1.091012 2.068950 11 H 3.161451 3.664202 3.217030 2.073257 1.092386 12 H 2.127952 3.440160 3.958105 3.480917 2.184208 13 H 3.134550 3.618859 3.234182 2.074090 1.092559 14 H 3.598261 3.177876 2.070187 1.091257 2.068350 15 H 3.253033 2.068630 1.090790 2.070208 3.263403 16 H 2.051978 1.092843 2.076108 3.169099 3.581618 6 7 8 9 10 6 C 0.000000 7 H 2.128207 0.000000 8 H 3.179819 2.457812 0.000000 9 H 3.551586 4.037427 2.126074 0.000000 10 H 3.211965 4.718437 3.770926 2.119711 0.000000 11 H 2.056090 4.065395 4.285438 3.588494 2.123525 12 H 1.094844 2.451041 4.078833 4.607335 4.105319 13 H 2.053583 4.040317 4.562929 4.036074 2.746237 14 H 3.194374 4.668073 4.052010 2.791989 1.752697 15 H 3.685439 4.159291 2.691709 1.752638 2.703524 16 H 3.113154 2.510556 1.753981 2.810430 4.043166 11 12 13 14 15 11 H 0.000000 12 H 2.473189 0.000000 13 H 1.754135 2.492667 0.000000 14 H 2.761189 4.104728 2.123498 0.000000 15 H 4.068085 4.766360 3.722024 2.124618 0.000000 16 H 4.506728 4.024689 4.081277 3.529799 2.134431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.690294 1.293722 -0.008357 2 6 0 1.441755 0.063567 0.039633 3 6 0 0.719671 -1.200340 -0.048030 4 6 0 -0.738411 -1.190996 0.017410 5 6 0 -1.441613 0.087177 0.014226 6 6 0 -0.668224 1.304658 -0.021263 7 1 0 1.244523 2.237730 -0.027477 8 1 0 2.171414 0.086803 -0.772616 9 1 0 1.002891 -1.676173 -0.988620 10 1 0 -1.108499 -1.773035 -0.827915 11 1 0 -2.113362 0.097590 -0.847140 12 1 0 -1.206288 2.257584 -0.054482 13 1 0 -2.071245 0.126334 0.906254 14 1 0 -1.031944 -1.725378 0.922461 15 1 0 1.082655 -1.844258 0.754115 16 1 0 2.009030 0.066084 0.973710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8672802 4.8051960 2.5725472 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.3297997065 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001330 -0.000376 0.004302 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.270564462836E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0013 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 -0.059779794 0.022763944 0.002535272 2 6 0.001060855 -0.049073216 -0.004895695 3 6 0.046482177 0.000164302 0.006758771 4 6 0.023356822 0.040227617 -0.004032983 5 6 -0.041971618 0.025095512 0.000523221 6 6 -0.009920374 -0.062874634 0.000995798 7 1 0.003094517 0.001322331 0.000057948 8 1 0.005601927 -0.014362750 0.009459299 9 1 0.013020132 -0.000225827 0.011986282 10 1 0.007348175 0.013254818 0.009467064 11 1 -0.009015996 0.011265500 0.010715543 12 1 0.002676065 0.002061375 -0.000055676 13 1 -0.009037508 0.010688904 -0.011257495 14 1 0.006919383 0.011846205 -0.011166912 15 1 0.015713777 -0.000080494 -0.008626807 16 1 0.004451460 -0.012073587 -0.012463630 ------------------------------------------------------------------- Cartesian Forces: Max 0.062874634 RMS 0.020384589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074535136 RMS 0.016799749 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.09D-02 DEPred=-6.87D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-01 DXNew= 5.0454D-01 2.1451D+00 Trust test= 1.03D+00 RLast= 7.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00135 -0.00122 0.00419 0.01914 0.01960 Eigenvalues --- 0.03091 0.03232 0.03393 0.03654 0.03690 Eigenvalues --- 0.03723 0.03894 0.04215 0.08805 0.10124 Eigenvalues --- 0.10195 0.10537 0.10572 0.10858 0.10891 Eigenvalues --- 0.11056 0.12324 0.13618 0.16445 0.17965 Eigenvalues --- 0.18204 0.26108 0.27190 0.29075 0.29132 Eigenvalues --- 0.29148 0.29232 0.29861 0.30051 0.31197 Eigenvalues --- 0.31626 0.53357 0.61131 0.61686 0.69579 Eigenvalues --- 0.70239 0.70923 RFO step: Lambda=-2.29886234D-02 EMin=-1.34703514D-03 Quartic linear search produced a step of 1.15315. Iteration 1 RMS(Cart)= 0.10839586 RMS(Int)= 0.09700114 Iteration 2 RMS(Cart)= 0.08255839 RMS(Int)= 0.01278392 Iteration 3 RMS(Cart)= 0.01100998 RMS(Int)= 0.00570673 Iteration 4 RMS(Cart)= 0.00013824 RMS(Int)= 0.00570520 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00570520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72558 0.05006 0.10276 -0.02199 0.07841 2.80399 R2 2.56743 -0.01406 -0.07890 0.02031 -0.05445 2.51297 R3 2.06896 -0.00269 -0.01038 0.00236 -0.00802 2.06094 R4 2.75573 0.07454 0.13850 -0.03371 0.09832 2.85405 R5 2.06378 0.01727 0.04817 -0.01026 0.03791 2.10169 R6 2.06517 0.01726 0.04978 -0.00902 0.04076 2.10594 R7 2.75821 0.07368 0.13980 -0.03294 0.10252 2.86073 R8 2.06261 0.01696 0.04682 -0.00768 0.03914 2.10175 R9 2.06129 0.01697 0.04530 -0.00859 0.03672 2.09801 R10 2.75682 0.07434 0.13951 -0.03142 0.11078 2.86760 R11 2.06171 0.01694 0.04579 -0.00827 0.03752 2.09923 R12 2.06218 0.01690 0.04632 -0.00827 0.03806 2.10023 R13 2.72648 0.04967 0.10385 -0.02034 0.09038 2.81686 R14 2.06431 0.01722 0.04878 -0.00984 0.03895 2.10325 R15 2.06464 0.01722 0.04916 -0.00938 0.03978 2.10441 R16 2.06896 -0.00268 -0.01037 0.00256 -0.00781 2.06115 A1 2.12722 0.01419 0.03788 -0.00578 0.01794 2.14515 A2 2.06262 -0.00918 -0.03659 -0.02323 -0.05282 2.00980 A3 2.09332 -0.00502 -0.00132 0.02895 0.03460 2.12792 A4 2.07058 -0.00567 -0.02763 -0.01796 -0.06929 2.00129 A5 1.88095 0.00091 0.01177 0.01284 0.03496 1.91591 A6 1.87226 0.00081 0.00175 0.00444 0.01175 1.88401 A7 1.88027 0.00355 0.01099 0.00256 0.02026 1.90053 A8 1.88642 0.00404 0.01808 0.01237 0.03752 1.92394 A9 1.86381 -0.00374 -0.01516 -0.01493 -0.03334 1.83047 A10 2.07878 -0.00870 -0.01789 0.00111 -0.04152 2.03726 A11 1.87671 0.00312 0.00681 0.00469 0.01906 1.89576 A12 1.87828 0.00325 0.00862 0.00306 0.01940 1.89768 A13 1.87616 0.00319 0.00618 0.00373 0.01504 1.89121 A14 1.87889 0.00329 0.00932 0.00259 0.02208 1.90096 A15 1.86504 -0.00407 -0.01379 -0.01787 -0.03520 1.82984 A16 2.07950 -0.00875 -0.01706 0.00447 -0.03103 2.04847 A17 1.87624 0.00295 0.00627 -0.00005 0.01134 1.88758 A18 1.87838 0.00355 0.00874 0.00412 0.01915 1.89754 A19 1.87781 0.00325 0.00808 0.00222 0.01606 1.89387 A20 1.87675 0.00317 0.00685 0.00427 0.01674 1.89349 A21 1.86514 -0.00409 -0.01368 -0.01804 -0.03432 1.83081 A22 2.07259 -0.00544 -0.02524 -0.01115 -0.04189 2.03070 A23 1.88230 0.00362 0.01331 0.00683 0.02094 1.90324 A24 1.88326 0.00391 0.01442 0.00540 0.02239 1.90565 A25 1.87778 0.00103 0.00810 0.00789 0.01871 1.89649 A26 1.87418 0.00048 0.00395 0.00464 0.01004 1.88422 A27 1.86405 -0.00372 -0.01490 -0.01485 -0.03066 1.83338 A28 2.12818 0.01425 0.03896 -0.00269 0.03133 2.15951 A29 2.09290 -0.00500 -0.00188 0.02787 0.02839 2.12130 A30 2.06209 -0.00925 -0.03709 -0.02521 -0.05985 2.00224 D1 0.09633 0.00074 0.11043 0.14536 0.25610 0.35243 D2 2.23684 0.00217 0.11537 0.14666 0.26125 2.49809 D3 -2.04509 -0.00131 0.10445 0.13784 0.24584 -1.79925 D4 -3.05279 0.00052 0.10186 0.13605 0.23734 -2.81545 D5 -0.91228 0.00195 0.10680 0.13735 0.24248 -0.66980 D6 1.08898 -0.00153 0.09587 0.12853 0.22707 1.31605 D7 0.00163 0.00026 0.00158 0.00434 0.00475 0.00639 D8 3.13785 -0.00016 -0.00409 -0.00236 -0.00868 3.12917 D9 -3.13231 0.00050 0.01030 0.01403 0.02514 -3.10717 D10 0.00392 0.00007 0.00463 0.00733 0.01170 0.01562 D11 -0.15596 -0.00010 -0.17870 -0.26010 -0.43224 -0.58820 D12 1.98132 0.00057 -0.17743 -0.25020 -0.42621 1.55511 D13 -2.29829 -0.00099 -0.18580 -0.26708 -0.44785 -2.74614 D14 -2.29681 -0.00021 -0.18403 -0.26654 -0.44530 -2.74211 D15 -0.15953 0.00046 -0.18276 -0.25664 -0.43927 -0.59880 D16 1.84405 -0.00111 -0.19113 -0.27353 -0.46092 1.38313 D17 1.97837 0.00030 -0.18088 -0.25667 -0.43644 1.54193 D18 -2.16753 0.00097 -0.17961 -0.24677 -0.43041 -2.59794 D19 -0.16396 -0.00060 -0.18799 -0.26366 -0.45206 -0.61602 D20 0.12153 0.00015 0.13945 0.23019 0.36836 0.48989 D21 2.26116 0.00071 0.14344 0.23644 0.37701 2.63817 D22 -2.01852 -0.00081 0.13499 0.21753 0.35229 -1.66622 D23 -2.01602 -0.00049 0.13787 0.21981 0.36024 -1.65578 D24 0.12361 0.00007 0.14186 0.22606 0.36889 0.49250 D25 2.12712 -0.00145 0.13340 0.20715 0.34417 2.47129 D26 2.26356 0.00102 0.14621 0.23741 0.38260 2.64615 D27 -1.87999 0.00158 0.15020 0.24365 0.39124 -1.48875 D28 0.12352 0.00006 0.14175 0.22475 0.36652 0.49004 D29 -0.02571 -0.00072 -0.02992 -0.08151 -0.11237 -0.13809 D30 2.11405 -0.00021 -0.02582 -0.07313 -0.10045 2.01360 D31 -2.16142 -0.00074 -0.02933 -0.08426 -0.11393 -2.27535 D32 -2.16457 -0.00113 -0.03301 -0.08663 -0.11858 -2.28316 D33 -0.02481 -0.00062 -0.02892 -0.07826 -0.10666 -0.13147 D34 1.98291 -0.00115 -0.03243 -0.08939 -0.12014 1.86277 D35 2.11514 0.00043 -0.02452 -0.06893 -0.09506 2.02008 D36 -2.02828 0.00095 -0.02042 -0.06056 -0.08313 -2.11142 D37 -0.02057 0.00042 -0.02393 -0.07169 -0.09662 -0.11718 D38 -0.03755 -0.00046 -0.04254 -0.03716 -0.08152 -0.11907 D39 3.10933 -0.00006 -0.03697 -0.03073 -0.06916 3.04017 D40 -2.17956 -0.00228 -0.04923 -0.04502 -0.09469 -2.27425 D41 0.96731 -0.00187 -0.04366 -0.03859 -0.08233 0.88499 D42 2.10269 0.00129 -0.03789 -0.03398 -0.07332 2.02938 D43 -1.03362 0.00170 -0.03232 -0.02755 -0.06095 -1.09457 Item Value Threshold Converged? Maximum Force 0.074535 0.000450 NO RMS Force 0.016800 0.000300 NO Maximum Displacement 0.723676 0.001800 NO RMS Displacement 0.184026 0.001200 NO Predicted change in Energy=-2.381277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692361 0.072079 0.061464 2 6 0 0.774196 -0.002179 -0.151554 3 6 0 1.523579 1.267870 0.174641 4 6 0 0.803532 2.571763 -0.095704 5 6 0 -0.712342 2.558740 -0.027385 6 6 0 -1.356534 1.222646 0.120304 7 1 0 -1.198404 -0.890648 0.142022 8 1 0 1.199893 -0.835842 0.449028 9 1 0 1.813028 1.243617 1.248239 10 1 0 1.182360 3.331314 0.620953 11 1 0 -1.043657 3.208703 0.813172 12 1 0 -2.437040 1.250893 0.266463 13 1 0 -1.124121 3.039028 -0.943838 14 1 0 1.108014 2.946503 -1.096734 15 1 0 2.485676 1.266407 -0.379394 16 1 0 0.952786 -0.293436 -1.212305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483807 0.000000 3 C 2.520539 1.510299 0.000000 4 C 2.917331 2.574716 1.513833 0.000000 5 C 2.488328 2.963701 2.589691 1.517469 0.000000 6 C 1.329808 2.472673 2.880980 2.555908 1.490619 7 H 1.090602 2.183280 3.474112 4.006564 3.487582 8 H 2.134281 1.112165 2.146082 3.473559 3.925150 9 H 3.009636 2.142568 1.112196 2.142250 3.119978 10 H 3.801344 3.446091 2.138557 1.110867 2.146418 11 H 3.244515 3.813797 3.281044 2.154960 1.112995 12 H 2.115545 3.472314 3.961719 3.518120 2.184351 13 H 3.162251 3.671548 3.376138 2.157201 1.113608 14 H 3.584004 3.114406 2.146368 1.111395 2.146523 15 H 3.423550 2.142518 1.110220 2.148032 3.467182 16 H 2.112487 1.114414 2.164972 3.078708 3.508789 6 7 8 9 10 6 C 0.000000 7 H 2.119312 0.000000 8 H 3.298598 2.418488 0.000000 9 H 3.364342 3.853248 2.310589 0.000000 10 H 3.338130 4.870562 4.170738 2.269297 0.000000 11 H 2.126589 4.156809 4.639446 3.494495 2.237662 12 H 1.090712 2.477076 4.197032 4.361996 4.189733 13 H 2.117937 4.077617 4.728185 4.081121 2.802473 14 H 3.244512 4.645191 4.087047 2.982576 1.761833 15 H 3.874815 4.300837 2.599802 1.761296 2.638781 16 H 3.067134 2.611222 1.765019 3.026025 4.068459 11 12 13 14 15 11 H 0.000000 12 H 2.464431 0.000000 13 H 1.767016 2.527055 0.000000 14 H 2.888975 4.159423 2.239278 0.000000 15 H 4.201299 4.964927 4.060962 2.288067 0.000000 16 H 4.511465 4.007821 3.935853 3.245714 2.340215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.773201 1.259263 -0.028425 2 6 0 1.474573 -0.035374 0.155082 3 6 0 0.652112 -1.252879 -0.194549 4 6 0 -0.834093 -1.172862 0.082005 5 6 0 -1.477634 0.200884 0.044735 6 6 0 -0.551574 1.362140 -0.081130 7 1 0 1.422461 2.133208 -0.092410 8 1 0 2.408534 -0.046201 -0.448664 9 1 0 0.795854 -1.480592 -1.273653 10 1 0 -1.357491 -1.827414 -0.647132 11 1 0 -2.209462 0.236558 -0.793067 12 1 0 -1.044423 2.327187 -0.205379 13 1 0 -2.085962 0.345163 0.966279 14 1 0 -1.037455 -1.630529 1.074167 15 1 0 1.070857 -2.131395 0.339726 16 1 0 1.817581 -0.093024 1.213826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6917477 4.5725335 2.4886953 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3311341917 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 -0.003825 -0.001059 0.034555 Ang= -3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121552302147E-03 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0000 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 -0.005542373 -0.006649318 0.001136480 2 6 0.001876578 -0.015008563 -0.007239087 3 6 0.015039562 0.000583511 0.010112174 4 6 0.006812297 0.012945189 -0.007270356 5 6 -0.011933085 0.005026704 0.002321494 6 6 -0.006651457 0.002027633 0.000262640 7 1 -0.000131518 0.000464816 0.000784222 8 1 -0.000128722 -0.000820221 -0.000205508 9 1 -0.000442697 -0.000450451 0.000867403 10 1 0.000659449 0.000997959 -0.000392575 11 1 -0.000709223 -0.000302637 0.000132253 12 1 0.000173995 0.000191629 0.000236906 13 1 -0.000260127 0.000214642 0.000071737 14 1 -0.000081610 -0.000166347 -0.000537345 15 1 0.001154803 0.000407469 0.000259129 16 1 0.000164126 0.000537984 -0.000539566 ------------------------------------------------------------------- Cartesian Forces: Max 0.015039562 RMS 0.004962735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016976303 RMS 0.003390109 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.69D-02 DEPred=-2.38D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.89D+00 DXNew= 8.4853D-01 5.6636D+00 Trust test= 1.13D+00 RLast= 1.89D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00147 -0.00125 0.00419 0.01912 0.01957 Eigenvalues --- 0.03088 0.03229 0.03403 0.03643 0.03689 Eigenvalues --- 0.03752 0.03857 0.04201 0.08796 0.10119 Eigenvalues --- 0.10189 0.10548 0.10553 0.10845 0.10916 Eigenvalues --- 0.11050 0.12308 0.13608 0.16108 0.16958 Eigenvalues --- 0.17525 0.26012 0.27129 0.29072 0.29130 Eigenvalues --- 0.29148 0.29231 0.29855 0.30266 0.31258 Eigenvalues --- 0.31523 0.47663 0.56484 0.60656 0.61864 Eigenvalues --- 0.68891 0.69968 RFO step: Lambda=-4.81414710D-03 EMin=-1.46742975D-03 Quartic linear search produced a step of 0.33157. Iteration 1 RMS(Cart)= 0.10139989 RMS(Int)= 0.07121822 Iteration 2 RMS(Cart)= 0.06990705 RMS(Int)= 0.00689902 Iteration 3 RMS(Cart)= 0.00340033 RMS(Int)= 0.00634978 Iteration 4 RMS(Cart)= 0.00000620 RMS(Int)= 0.00634978 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00634978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80399 0.01042 0.02600 -0.00923 0.01710 2.82109 R2 2.51297 0.00880 -0.01805 0.03993 0.02845 2.54142 R3 2.06094 -0.00029 -0.00266 -0.00109 -0.00375 2.05719 R4 2.85405 0.01698 0.03260 -0.01289 0.01388 2.86793 R5 2.10169 0.00045 0.01257 -0.01450 -0.00193 2.09975 R6 2.10594 0.00040 0.01352 -0.01585 -0.00234 2.10360 R7 2.86073 0.01610 0.03399 -0.01622 0.01113 2.87186 R8 2.10175 0.00073 0.01298 -0.01550 -0.00253 2.09922 R9 2.09801 0.00087 0.01217 -0.01334 -0.00117 2.09684 R10 2.86760 0.01503 0.03673 -0.01081 0.02559 2.89319 R11 2.09923 0.00065 0.01244 -0.01396 -0.00152 2.09772 R12 2.10023 0.00041 0.01262 -0.01534 -0.00272 2.09751 R13 2.81686 0.00568 0.02997 -0.01090 0.02577 2.84263 R14 2.10325 0.00013 0.01291 -0.01470 -0.00179 2.10147 R15 2.10441 0.00013 0.01319 -0.01403 -0.00084 2.10358 R16 2.06115 -0.00014 -0.00259 0.00023 -0.00236 2.05878 A1 2.14515 0.00136 0.00595 -0.01565 -0.01993 2.12522 A2 2.00980 -0.00023 -0.01751 0.02490 0.01243 2.02222 A3 2.12792 -0.00113 0.01147 -0.00889 0.00769 2.13561 A4 2.00129 -0.00124 -0.02297 -0.01775 -0.06211 1.93918 A5 1.91591 -0.00008 0.01159 -0.00238 0.01781 1.93372 A6 1.88401 0.00078 0.00390 0.01239 0.02140 1.90541 A7 1.90053 0.00060 0.00672 -0.00189 0.01245 1.91299 A8 1.92394 0.00018 0.01244 -0.00209 0.01501 1.93894 A9 1.83047 -0.00016 -0.01106 0.01466 0.00043 1.83090 A10 2.03726 -0.00178 -0.01377 -0.03575 -0.07931 1.95795 A11 1.89576 0.00052 0.00632 0.00831 0.02291 1.91867 A12 1.89768 0.00059 0.00643 0.00438 0.02080 1.91848 A13 1.89121 0.00088 0.00499 0.01613 0.02848 1.91969 A14 1.90096 0.00023 0.00732 -0.00172 0.01651 1.91747 A15 1.82984 -0.00030 -0.01167 0.01387 -0.00267 1.82717 A16 2.04847 -0.00127 -0.01029 -0.02652 -0.06097 1.98750 A17 1.88758 0.00019 0.00376 0.00293 0.01519 1.90276 A18 1.89754 0.00065 0.00635 0.00651 0.01931 1.91685 A19 1.89387 0.00010 0.00533 0.00180 0.01544 1.90931 A20 1.89349 0.00075 0.00555 0.00895 0.02103 1.91452 A21 1.83081 -0.00036 -0.01138 0.01024 -0.00494 1.82588 A22 2.03070 0.00055 -0.01389 0.00035 -0.02473 2.00597 A23 1.90324 0.00023 0.00694 0.00256 0.01345 1.91669 A24 1.90565 0.00016 0.00742 -0.01069 -0.00079 1.90485 A25 1.89649 -0.00028 0.00620 -0.00212 0.00653 1.90302 A26 1.88422 -0.00064 0.00333 0.00004 0.00818 1.89240 A27 1.83338 -0.00009 -0.01017 0.01109 -0.00056 1.83283 A28 2.15951 0.00164 0.01039 -0.00993 -0.00337 2.15615 A29 2.12130 -0.00063 0.00941 -0.00817 0.00315 2.12444 A30 2.00224 -0.00101 -0.01984 0.01815 0.00023 2.00247 D1 0.35243 0.00056 0.08491 0.04627 0.12750 0.47993 D2 2.49809 0.00039 0.08662 0.02905 0.11280 2.61089 D3 -1.79925 0.00058 0.08151 0.05176 0.13482 -1.66443 D4 -2.81545 0.00062 0.07869 0.06130 0.13703 -2.67842 D5 -0.66980 0.00045 0.08040 0.04408 0.12233 -0.54746 D6 1.31605 0.00064 0.07529 0.06680 0.14435 1.46040 D7 0.00639 0.00035 0.00158 0.02102 0.02086 0.02725 D8 3.12917 0.00007 -0.00288 0.02443 0.02155 -3.13246 D9 -3.10717 0.00027 0.00833 0.00451 0.01068 -3.09649 D10 0.01562 -0.00001 0.00388 0.00792 0.01136 0.02698 D11 -0.58820 -0.00076 -0.14332 -0.19301 -0.32990 -0.91809 D12 1.55511 -0.00045 -0.14132 -0.19064 -0.33131 1.22380 D13 -2.74614 -0.00023 -0.14849 -0.16779 -0.31086 -3.05701 D14 -2.74211 -0.00024 -0.14765 -0.17578 -0.31895 -3.06105 D15 -0.59880 0.00007 -0.14565 -0.17341 -0.32036 -0.91916 D16 1.38313 0.00029 -0.15282 -0.15056 -0.29991 1.08322 D17 1.54193 -0.00049 -0.14471 -0.19113 -0.33510 1.20683 D18 -2.59794 -0.00018 -0.14271 -0.18877 -0.33652 -2.93446 D19 -0.61602 0.00004 -0.14989 -0.16592 -0.31607 -0.93209 D20 0.48989 0.00115 0.12214 0.26912 0.38656 0.87645 D21 2.63817 0.00053 0.12500 0.25465 0.37562 3.01379 D22 -1.66622 0.00053 0.11681 0.27140 0.38790 -1.27832 D23 -1.65578 0.00103 0.11945 0.27071 0.39091 -1.26487 D24 0.49250 0.00041 0.12231 0.25624 0.37997 0.87247 D25 2.47129 0.00041 0.11412 0.27299 0.39225 2.86354 D26 2.64615 0.00080 0.12686 0.24695 0.36978 3.01593 D27 -1.48875 0.00018 0.12972 0.23248 0.35884 -1.12991 D28 0.49004 0.00018 0.12153 0.24922 0.37112 0.86116 D29 -0.13809 -0.00101 -0.03726 -0.19897 -0.23266 -0.37075 D30 2.01360 -0.00079 -0.03331 -0.19946 -0.23137 1.78223 D31 -2.27535 -0.00069 -0.03778 -0.19065 -0.22517 -2.50052 D32 -2.28316 -0.00043 -0.03932 -0.18495 -0.22133 -2.50449 D33 -0.13147 -0.00021 -0.03537 -0.18544 -0.22004 -0.35151 D34 1.86277 -0.00011 -0.03983 -0.17662 -0.21385 1.64892 D35 2.02008 -0.00044 -0.03152 -0.20242 -0.23479 1.78530 D36 -2.11142 -0.00022 -0.02756 -0.20291 -0.23349 -2.34491 D37 -0.11718 -0.00012 -0.03203 -0.19409 -0.22730 -0.34448 D38 -0.11907 -0.00028 -0.02703 0.05734 0.03182 -0.08724 D39 3.04017 -0.00002 -0.02293 0.05438 0.03115 3.07132 D40 -2.27425 -0.00076 -0.03140 0.05540 0.02676 -2.24749 D41 0.88499 -0.00050 -0.02730 0.05243 0.02609 0.91108 D42 2.02938 -0.00019 -0.02431 0.04348 0.01988 2.04926 D43 -1.09457 0.00007 -0.02021 0.04052 0.01921 -1.07536 Item Value Threshold Converged? Maximum Force 0.016976 0.000450 NO RMS Force 0.003390 0.000300 NO Maximum Displacement 0.718958 0.001800 NO RMS Displacement 0.163791 0.001200 NO Predicted change in Energy=-6.592271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671257 0.058774 0.051269 2 6 0 0.794514 0.022457 -0.229480 3 6 0 1.482636 1.268953 0.295861 4 6 0 0.817855 2.542949 -0.198663 5 6 0 -0.699318 2.569534 0.005004 6 6 0 -1.340522 1.219040 0.171779 7 1 0 -1.162827 -0.908897 0.135290 8 1 0 1.260513 -0.879271 0.222590 9 1 0 1.496457 1.254293 1.406539 10 1 0 1.274411 3.413145 0.317631 11 1 0 -0.950595 3.201475 0.884868 12 1 0 -2.408610 1.244770 0.384975 13 1 0 -1.175089 3.080261 -0.862138 14 1 0 1.053955 2.698619 -1.271985 15 1 0 2.552343 1.262972 0.001062 16 1 0 0.954140 -0.091618 -1.325230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492857 0.000000 3 C 2.482662 1.517645 0.000000 4 C 2.907068 2.520789 1.519722 0.000000 5 C 2.511342 2.962113 2.556761 1.531013 0.000000 6 C 1.344862 2.480160 2.826324 2.559014 1.504258 7 H 1.088617 2.198103 3.430347 3.993728 3.511594 8 H 2.154301 1.111142 2.160920 3.476347 3.972724 9 H 2.822234 2.164879 1.110860 2.167443 2.918147 10 H 3.886950 3.467910 2.154389 1.110065 2.169106 11 H 3.263355 3.793855 3.162623 2.176031 1.112048 12 H 2.129869 3.483045 3.892341 3.526468 2.195690 13 H 3.196489 3.691851 3.418377 2.168117 1.113165 14 H 3.419962 2.883743 2.164684 1.109954 2.172863 15 H 3.441542 2.163791 1.109602 2.164875 3.504343 16 H 2.135248 1.113177 2.181375 2.868566 3.403701 6 7 8 9 10 6 C 0.000000 7 H 2.135654 0.000000 8 H 3.342285 2.425092 0.000000 9 H 3.094240 3.656125 2.451428 0.000000 10 H 3.416613 4.965221 4.293491 2.428099 0.000000 11 H 2.142566 4.183547 4.688294 3.170445 2.305909 12 H 1.089461 2.500520 4.242685 4.036487 4.274462 13 H 2.135533 4.111982 4.773540 3.951989 2.739109 14 H 3.163405 4.461918 3.883004 3.075122 1.756709 15 H 3.896855 4.305522 2.511395 1.757935 2.521225 16 H 3.037159 2.698631 1.763521 3.093242 3.883932 11 12 13 14 15 11 H 0.000000 12 H 2.490862 0.000000 13 H 1.765537 2.538876 0.000000 14 H 2.987156 4.104698 2.298318 0.000000 15 H 4.099938 4.975819 4.235730 2.434523 0.000000 16 H 4.399661 4.002352 3.848233 2.792530 2.479560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.850939 1.209930 -0.007862 2 6 0 1.455423 -0.135713 0.221189 3 6 0 0.568257 -1.234982 -0.333602 4 6 0 -0.859024 -1.133652 0.178409 5 6 0 -1.473728 0.260475 0.028246 6 6 0 -0.479154 1.380542 -0.109836 7 1 0 1.551465 2.040871 -0.070214 8 1 0 2.462910 -0.199771 -0.243034 9 1 0 0.576471 -1.204025 -1.444000 10 1 0 -1.489041 -1.873999 -0.357509 11 1 0 -2.162073 0.276953 -0.845000 12 1 0 -0.919041 2.361674 -0.285352 13 1 0 -2.120626 0.470969 0.909355 14 1 0 -0.900667 -1.448220 1.242040 15 1 0 0.991352 -2.228058 -0.076678 16 1 0 1.632975 -0.275997 1.311124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7164764 4.5503031 2.5414733 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4374074448 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 -0.005179 -0.002654 0.024732 Ang= -2.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396209850351E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 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 -0.009878940 0.008496219 0.000462336 2 6 0.000470180 -0.011287079 -0.003336586 3 6 0.012113063 0.001679066 0.006159788 4 6 0.002441812 0.009611190 -0.003808923 5 6 -0.006745860 -0.001031495 0.002063180 6 6 0.004925160 -0.006566255 -0.002586162 7 1 -0.000025020 0.001435410 0.000838324 8 1 -0.001076182 0.000101087 -0.000130826 9 1 -0.001735548 -0.000130802 -0.000415162 10 1 -0.000640951 0.000125905 -0.000238584 11 1 0.000457775 -0.001574094 -0.000119291 12 1 0.001031792 -0.000107762 -0.000215648 13 1 0.000138982 -0.000676594 0.000801864 14 1 -0.001019276 -0.001691608 0.000203104 15 1 -0.000229192 0.000317428 -0.000336655 16 1 -0.000227794 0.001299386 0.000659242 ------------------------------------------------------------------- Cartesian Forces: Max 0.012113063 RMS 0.003960559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010201677 RMS 0.002078421 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.08D-03 DEPred=-6.59D-03 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 1.68D+00 DXNew= 1.4270D+00 5.0403D+00 Trust test= 6.19D-01 RLast= 1.68D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00113 0.00139 0.00433 0.01924 0.01961 Eigenvalues --- 0.03086 0.03223 0.03420 0.03651 0.03689 Eigenvalues --- 0.03826 0.04011 0.04219 0.08769 0.10075 Eigenvalues --- 0.10153 0.10518 0.10540 0.10850 0.10904 Eigenvalues --- 0.11055 0.12274 0.13570 0.15152 0.15315 Eigenvalues --- 0.16940 0.26054 0.27099 0.29073 0.29129 Eigenvalues --- 0.29147 0.29231 0.29857 0.30637 0.31301 Eigenvalues --- 0.31397 0.54733 0.60132 0.61887 0.67413 Eigenvalues --- 0.69949 1.16805 RFO step: Lambda=-2.43605359D-03 EMin=-1.12893565D-03 Quartic linear search produced a step of 0.10524. Iteration 1 RMS(Cart)= 0.10440576 RMS(Int)= 0.02102919 Iteration 2 RMS(Cart)= 0.02104189 RMS(Int)= 0.00241362 Iteration 3 RMS(Cart)= 0.00033754 RMS(Int)= 0.00239346 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00239346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 0.00501 0.00180 0.02245 0.02609 2.84719 R2 2.54142 -0.00955 0.00299 -0.01523 -0.01084 2.53058 R3 2.05719 -0.00120 -0.00039 -0.00296 -0.00336 2.05383 R4 2.86793 0.01020 0.00146 0.02888 0.03046 2.89840 R5 2.09975 -0.00059 -0.00020 -0.00445 -0.00465 2.09510 R6 2.10360 -0.00081 -0.00025 -0.00238 -0.00263 2.10097 R7 2.87186 0.00802 0.00117 0.01598 0.01617 2.88803 R8 2.09922 -0.00043 -0.00027 -0.00196 -0.00223 2.09699 R9 2.09684 -0.00013 -0.00012 -0.00444 -0.00456 2.09229 R10 2.89319 0.00514 0.00269 0.00491 0.00572 2.89892 R11 2.09772 -0.00028 -0.00016 -0.00407 -0.00423 2.09349 R12 2.09751 -0.00065 -0.00029 -0.00151 -0.00180 2.09571 R13 2.84263 -0.00197 0.00271 -0.00488 -0.00247 2.84016 R14 2.10147 -0.00109 -0.00019 -0.00090 -0.00108 2.10038 R15 2.10358 -0.00099 -0.00009 -0.00277 -0.00286 2.10072 R16 2.05878 -0.00106 -0.00025 -0.00113 -0.00138 2.05740 A1 2.12522 0.00188 -0.00210 0.02650 0.02007 2.14529 A2 2.02222 -0.00009 0.00131 -0.01336 -0.01007 2.01215 A3 2.13561 -0.00178 0.00081 -0.01271 -0.00994 2.12567 A4 1.93918 -0.00136 -0.00654 0.01999 0.00830 1.94748 A5 1.93372 0.00021 0.00187 -0.00992 -0.00640 1.92731 A6 1.90541 0.00025 0.00225 -0.00830 -0.00453 1.90088 A7 1.91299 0.00096 0.00131 0.00362 0.00684 1.91982 A8 1.93894 -0.00017 0.00158 -0.02372 -0.02109 1.91785 A9 1.83090 0.00021 0.00005 0.01753 0.01689 1.84779 A10 1.95795 -0.00248 -0.00835 0.00313 -0.01231 1.94564 A11 1.91867 0.00002 0.00241 -0.01089 -0.00748 1.91119 A12 1.91848 0.00132 0.00219 -0.00157 0.00378 1.92226 A13 1.91969 0.00011 0.00300 -0.01052 -0.00558 1.91411 A14 1.91747 0.00104 0.00174 -0.00154 0.00240 1.91988 A15 1.82717 0.00019 -0.00028 0.02252 0.02110 1.84827 A16 1.98750 -0.00251 -0.00642 -0.01284 -0.02855 1.95895 A17 1.90276 0.00071 0.00160 0.01020 0.01486 1.91762 A18 1.91685 0.00099 0.00203 -0.00912 -0.00465 1.91220 A19 1.90931 0.00076 0.00162 0.00008 0.00558 1.91489 A20 1.91452 0.00017 0.00221 -0.00119 0.00259 1.91710 A21 1.82588 0.00011 -0.00052 0.01541 0.01342 1.83930 A22 2.00597 0.00162 -0.00260 -0.00813 -0.02092 1.98505 A23 1.91669 -0.00051 0.00142 0.00801 0.01220 1.92889 A24 1.90485 -0.00007 -0.00008 -0.00631 -0.00347 1.90139 A25 1.90302 -0.00028 0.00069 -0.00963 -0.00591 1.89711 A26 1.89240 -0.00139 0.00086 0.01053 0.01479 1.90719 A27 1.83283 0.00053 -0.00006 0.00694 0.00559 1.83842 A28 2.15615 0.00271 -0.00035 0.01129 0.00441 2.16056 A29 2.12444 -0.00144 0.00033 -0.00141 0.00197 2.12642 A30 2.00247 -0.00127 0.00002 -0.00942 -0.00635 1.99612 D1 0.47993 -0.00015 0.01342 -0.14744 -0.13485 0.34508 D2 2.61089 0.00028 0.01187 -0.13590 -0.12485 2.48604 D3 -1.66443 0.00080 0.01419 -0.12512 -0.11069 -1.77512 D4 -2.67842 0.00007 0.01442 -0.11966 -0.10592 -2.78434 D5 -0.54746 0.00050 0.01287 -0.10812 -0.09592 -0.64338 D6 1.46040 0.00102 0.01519 -0.09734 -0.08176 1.37865 D7 0.02725 0.00036 0.00220 -0.01225 -0.01060 0.01665 D8 -3.13246 0.00022 0.00227 0.02081 0.02292 -3.10955 D9 -3.09649 0.00010 0.00112 -0.04187 -0.04140 -3.13790 D10 0.02698 -0.00003 0.00120 -0.00881 -0.00788 0.01909 D11 -0.91809 0.00126 -0.03472 0.11775 0.08394 -0.83415 D12 1.22380 -0.00029 -0.03487 0.09860 0.06332 1.28712 D13 -3.05701 0.00069 -0.03272 0.11869 0.08666 -2.97035 D14 -3.06105 0.00125 -0.03357 0.11437 0.08166 -2.97939 D15 -0.91916 -0.00030 -0.03372 0.09522 0.06104 -0.85812 D16 1.08322 0.00068 -0.03156 0.11531 0.08438 1.16760 D17 1.20683 0.00052 -0.03527 0.10458 0.06935 1.27618 D18 -2.93446 -0.00103 -0.03542 0.08543 0.04873 -2.88574 D19 -0.93209 -0.00005 -0.03326 0.10551 0.07207 -0.86002 D20 0.87645 -0.00111 0.04068 0.07631 0.11434 0.99079 D21 3.01379 -0.00134 0.03953 0.07514 0.11268 3.12647 D22 -1.27832 -0.00028 0.04082 0.09420 0.13445 -1.14387 D23 -1.26487 0.00050 0.04114 0.09568 0.13608 -1.12878 D24 0.87247 0.00027 0.03999 0.09451 0.13443 1.00690 D25 2.86354 0.00133 0.04128 0.11356 0.15620 3.01974 D26 3.01593 -0.00038 0.03892 0.07536 0.11242 3.12836 D27 -1.12991 -0.00060 0.03776 0.07419 0.11077 -1.01914 D28 0.86116 0.00045 0.03906 0.09324 0.13254 0.99370 D29 -0.37075 -0.00103 -0.02449 -0.22684 -0.25005 -0.62080 D30 1.78223 -0.00062 -0.02435 -0.23925 -0.26366 1.51858 D31 -2.50052 -0.00030 -0.02370 -0.23008 -0.25218 -2.75270 D32 -2.50449 -0.00077 -0.02329 -0.23119 -0.25354 -2.75803 D33 -0.35151 -0.00035 -0.02316 -0.24360 -0.26715 -0.61866 D34 1.64892 -0.00004 -0.02251 -0.23443 -0.25567 1.39325 D35 1.78530 -0.00142 -0.02471 -0.24899 -0.27422 1.51108 D36 -2.34491 -0.00100 -0.02457 -0.26140 -0.28782 -2.63274 D37 -0.34448 -0.00068 -0.02392 -0.25223 -0.27635 -0.62083 D38 -0.08724 0.00004 0.00335 0.20656 0.20987 0.12263 D39 3.07132 0.00017 0.00328 0.17554 0.17854 -3.03332 D40 -2.24749 -0.00024 0.00282 0.20949 0.21336 -2.03413 D41 0.91108 -0.00011 0.00275 0.17847 0.18203 1.09311 D42 2.04926 0.00001 0.00209 0.20077 0.20207 2.25132 D43 -1.07536 0.00014 0.00202 0.16975 0.17073 -0.90463 Item Value Threshold Converged? Maximum Force 0.010202 0.000450 NO RMS Force 0.002078 0.000300 NO Maximum Displacement 0.409130 0.001800 NO RMS Displacement 0.117398 0.001200 NO Predicted change in Energy=-2.632627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678788 0.071141 -0.024483 2 6 0 0.818287 0.005316 -0.180924 3 6 0 1.493343 1.294726 0.302979 4 6 0 0.801764 2.534650 -0.262660 5 6 0 -0.691393 2.576799 0.086609 6 6 0 -1.347009 1.224496 0.103988 7 1 0 -1.186817 -0.889554 -0.010642 8 1 0 1.226897 -0.866122 0.369353 9 1 0 1.473915 1.329394 1.411948 10 1 0 1.299945 3.449095 0.115340 11 1 0 -0.846748 3.060797 1.075035 12 1 0 -2.426202 1.250256 0.245458 13 1 0 -1.214986 3.229055 -0.645636 14 1 0 0.931742 2.562535 -1.363668 15 1 0 2.563292 1.294837 0.018235 16 1 0 1.061364 -0.169963 -1.251559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506666 0.000000 3 C 2.514467 1.533766 0.000000 4 C 2.884032 2.530709 1.528281 0.000000 5 C 2.508151 2.993866 2.542361 1.534042 0.000000 6 C 1.339124 2.501217 2.848180 2.543258 1.502950 7 H 1.086840 2.202324 3.471699 3.967763 3.502929 8 H 2.159908 1.108680 2.178225 3.485030 3.951391 9 H 2.877614 2.172618 1.109681 2.169964 2.828622 10 H 3.917334 3.489896 2.171156 1.107825 2.174201 11 H 3.189857 3.699424 3.031683 2.187202 1.111474 12 H 2.125238 3.501198 3.920219 3.511071 2.189637 13 H 3.262784 3.839616 3.460714 2.167060 1.111652 14 H 3.254883 2.819773 2.168051 1.109004 2.176712 15 H 3.465594 2.178892 1.107190 2.172331 3.498726 16 H 2.142889 1.111785 2.179107 2.891409 3.522436 6 7 8 9 10 6 C 0.000000 7 H 2.123208 0.000000 8 H 3.326574 2.443554 0.000000 9 H 3.111169 3.745262 2.443013 0.000000 10 H 3.457648 5.002372 4.323304 2.490901 0.000000 11 H 2.136631 4.110914 4.496519 2.914918 2.383292 12 H 1.088731 2.486051 4.223688 4.071593 4.328509 13 H 2.144206 4.167367 4.874779 3.882338 2.636736 14 H 3.022758 4.270350 3.853072 3.085227 1.763243 15 H 3.911874 4.340013 2.564953 1.769286 2.499260 16 H 3.095526 2.666833 1.771833 3.084240 3.875940 11 12 13 14 15 11 H 0.000000 12 H 2.541836 0.000000 13 H 1.767659 2.485304 0.000000 14 H 3.059177 3.948056 2.359716 0.000000 15 H 3.982941 4.994864 4.296197 2.485692 0.000000 16 H 4.414944 4.052308 4.135484 2.737867 2.452306 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.729917 1.281899 0.033009 2 6 0 1.489923 -0.013126 0.156868 3 6 0 0.656552 -1.205148 -0.329977 4 6 0 -0.752564 -1.181397 0.261182 5 6 0 -1.493231 0.124074 -0.055745 6 6 0 -0.604076 1.335696 -0.071017 7 1 0 1.341822 2.180043 0.021568 8 1 0 2.441400 0.040899 -0.409651 9 1 0 0.597146 -1.187791 -1.437930 10 1 0 -1.335131 -2.043439 -0.119310 11 1 0 -2.011225 0.049894 -1.036334 12 1 0 -1.133271 2.279796 -0.189183 13 1 0 -2.301385 0.271410 0.693220 14 1 0 -0.696984 -1.325589 1.359366 15 1 0 1.161101 -2.155278 -0.068150 16 1 0 1.777393 -0.161938 1.220486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7045691 4.5273350 2.5330717 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3115119458 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999040 0.005359 -0.002910 -0.043385 Ang= 5.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570729986805E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9997 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 0.002360631 0.002797487 0.001623543 2 6 -0.004216353 -0.000530863 -0.001466397 3 6 0.003586549 -0.001347676 0.003164568 4 6 0.001223633 0.003649860 -0.001875961 5 6 -0.003223337 -0.000301294 -0.000224688 6 6 0.002835458 -0.001065220 -0.000738666 7 1 0.000070535 -0.000223678 -0.000354610 8 1 -0.000807124 0.000759893 -0.000217870 9 1 -0.000426882 -0.000116810 -0.000800398 10 1 -0.000351697 -0.000395286 0.000019237 11 1 0.001209486 -0.001019170 -0.000366703 12 1 0.000025019 -0.000517490 -0.000821797 13 1 -0.000158648 -0.000584556 0.000722477 14 1 -0.000932126 -0.000825585 0.000487399 15 1 -0.000604003 -0.000289546 0.000067221 16 1 -0.000591140 0.000009933 0.000782645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216353 RMS 0.001512265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004295397 RMS 0.000839756 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.75D-03 DEPred=-2.63D-03 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.4000D+00 3.1940D+00 Trust test= 6.63D-01 RLast= 1.06D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00153 0.00451 0.01948 0.01988 Eigenvalues --- 0.03092 0.03222 0.03454 0.03672 0.03716 Eigenvalues --- 0.03869 0.04166 0.05293 0.08771 0.10062 Eigenvalues --- 0.10133 0.10530 0.10536 0.10886 0.10957 Eigenvalues --- 0.11176 0.12344 0.13558 0.14744 0.15186 Eigenvalues --- 0.16730 0.26099 0.27195 0.29078 0.29134 Eigenvalues --- 0.29147 0.29233 0.29892 0.30797 0.31380 Eigenvalues --- 0.32459 0.58944 0.61667 0.67593 0.69646 Eigenvalues --- 1.02032 2.20627 RFO step: Lambda=-4.26027395D-04 EMin= 1.16396595D-03 Quartic linear search produced a step of 0.37362. Iteration 1 RMS(Cart)= 0.05890834 RMS(Int)= 0.00249242 Iteration 2 RMS(Cart)= 0.00256457 RMS(Int)= 0.00126835 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00126835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84719 -0.00430 0.00975 -0.00823 0.00273 2.84991 R2 2.53058 -0.00355 -0.00405 -0.00244 -0.00604 2.52454 R3 2.05383 0.00016 -0.00125 0.00291 0.00166 2.05549 R4 2.89840 0.00091 0.01138 0.00275 0.01467 2.91307 R5 2.09510 -0.00100 -0.00174 -0.00170 -0.00344 2.09166 R6 2.10097 -0.00088 -0.00098 -0.00240 -0.00338 2.09759 R7 2.88803 0.00264 0.00604 0.00681 0.01269 2.90072 R8 2.09699 -0.00080 -0.00083 -0.00486 -0.00569 2.09130 R9 2.09229 -0.00060 -0.00170 -0.00330 -0.00500 2.08728 R10 2.89892 0.00110 0.00214 0.00595 0.00681 2.90573 R11 2.09349 -0.00048 -0.00158 -0.00341 -0.00499 2.08849 R12 2.09571 -0.00061 -0.00067 -0.00320 -0.00387 2.09184 R13 2.84016 -0.00161 -0.00092 -0.00070 -0.00232 2.83784 R14 2.10038 -0.00094 -0.00041 -0.00158 -0.00198 2.09840 R15 2.10072 -0.00074 -0.00107 -0.00502 -0.00609 2.09463 R16 2.05740 -0.00014 -0.00052 0.00064 0.00012 2.05752 A1 2.14529 0.00092 0.00750 -0.00087 0.00437 2.14967 A2 2.01215 -0.00067 -0.00376 -0.00211 -0.00493 2.00722 A3 2.12567 -0.00024 -0.00371 0.00334 0.00057 2.12625 A4 1.94748 0.00071 0.00310 0.00219 0.00357 1.95105 A5 1.92731 -0.00063 -0.00239 -0.00086 -0.00273 1.92458 A6 1.90088 -0.00034 -0.00169 -0.00211 -0.00327 1.89761 A7 1.91982 -0.00023 0.00255 -0.00368 -0.00045 1.91938 A8 1.91785 0.00028 -0.00788 0.00461 -0.00297 1.91488 A9 1.84779 0.00019 0.00631 -0.00022 0.00588 1.85367 A10 1.94564 -0.00152 -0.00460 -0.01294 -0.02008 1.92556 A11 1.91119 0.00018 -0.00280 0.00425 0.00149 1.91268 A12 1.92226 0.00044 0.00141 -0.00070 0.00204 1.92430 A13 1.91411 0.00047 -0.00208 0.00250 0.00104 1.91515 A14 1.91988 0.00060 0.00090 0.00372 0.00531 1.92518 A15 1.84827 -0.00009 0.00789 0.00413 0.01161 1.85988 A16 1.95895 -0.00102 -0.01067 -0.00616 -0.02164 1.93731 A17 1.91762 0.00021 0.00555 -0.00141 0.00564 1.92326 A18 1.91220 0.00051 -0.00174 0.00091 0.00029 1.91249 A19 1.91489 0.00055 0.00208 0.00058 0.00472 1.91960 A20 1.91710 -0.00037 0.00097 -0.00476 -0.00318 1.91393 A21 1.83930 0.00021 0.00502 0.01195 0.01620 1.85550 A22 1.98505 -0.00028 -0.00782 -0.00379 -0.01781 1.96724 A23 1.92889 -0.00051 0.00456 -0.01236 -0.00656 1.92233 A24 1.90139 0.00048 -0.00130 0.00781 0.00858 1.90996 A25 1.89711 0.00044 -0.00221 -0.00328 -0.00381 1.89330 A26 1.90719 -0.00037 0.00553 0.00443 0.01198 1.91917 A27 1.83842 0.00027 0.00209 0.00828 0.00960 1.84802 A28 2.16056 0.00080 0.00165 -0.00072 -0.00320 2.15736 A29 2.12642 -0.00097 0.00074 -0.00514 -0.00245 2.12397 A30 1.99612 0.00017 -0.00237 0.00582 0.00537 2.00149 D1 0.34508 0.00052 -0.05038 0.03952 -0.01115 0.33393 D2 2.48604 0.00027 -0.04664 0.03572 -0.01118 2.47486 D3 -1.77512 -0.00005 -0.04135 0.03376 -0.00752 -1.78264 D4 -2.78434 0.00027 -0.03957 0.00594 -0.03396 -2.81830 D5 -0.64338 0.00002 -0.03584 0.00214 -0.03399 -0.67737 D6 1.37865 -0.00030 -0.03055 0.00017 -0.03033 1.34832 D7 0.01665 0.00013 -0.00396 -0.05523 -0.05957 -0.04292 D8 -3.10955 -0.00008 0.00856 -0.05213 -0.04396 3.12968 D9 -3.13790 0.00040 -0.01547 -0.01954 -0.03527 3.11002 D10 0.01909 0.00018 -0.00295 -0.01644 -0.01967 -0.00057 D11 -0.83415 -0.00022 0.03136 -0.01980 0.01187 -0.82228 D12 1.28712 -0.00050 0.02366 -0.02227 0.00117 1.28829 D13 -2.97035 -0.00025 0.03238 -0.01520 0.01732 -2.95303 D14 -2.97939 0.00027 0.03051 -0.01761 0.01322 -2.96617 D15 -0.85812 -0.00001 0.02280 -0.02008 0.00252 -0.85560 D16 1.16760 0.00024 0.03153 -0.01301 0.01867 1.18626 D17 1.27618 0.00001 0.02591 -0.01789 0.00807 1.28426 D18 -2.88574 -0.00027 0.01821 -0.02036 -0.00262 -2.88836 D19 -0.86002 -0.00002 0.02693 -0.01329 0.01353 -0.84649 D20 0.99079 -0.00055 0.04272 0.01749 0.05884 1.04963 D21 3.12647 -0.00040 0.04210 0.01300 0.05404 -3.10267 D22 -1.14387 0.00025 0.05023 0.02710 0.07702 -1.06685 D23 -1.12878 -0.00010 0.05084 0.01897 0.06931 -1.05947 D24 1.00690 0.00005 0.05022 0.01447 0.06452 1.07142 D25 3.01974 0.00070 0.05836 0.02857 0.08750 3.10724 D26 3.12836 -0.00061 0.04200 0.01038 0.05150 -3.10333 D27 -1.01914 -0.00046 0.04138 0.00589 0.04670 -0.97244 D28 0.99370 0.00019 0.04952 0.01999 0.06968 1.06338 D29 -0.62080 -0.00021 -0.09342 -0.03397 -0.12683 -0.74763 D30 1.51858 -0.00022 -0.09851 -0.05042 -0.14914 1.36943 D31 -2.75270 0.00010 -0.09422 -0.04283 -0.13630 -2.88900 D32 -2.75803 -0.00017 -0.09473 -0.02836 -0.12262 -2.88065 D33 -0.61866 -0.00018 -0.09981 -0.04482 -0.14493 -0.76359 D34 1.39325 0.00014 -0.09552 -0.03723 -0.13208 1.26116 D35 1.51108 -0.00052 -0.10245 -0.04039 -0.14308 1.36800 D36 -2.63274 -0.00053 -0.10753 -0.05684 -0.16539 -2.79812 D37 -0.62083 -0.00021 -0.10325 -0.04925 -0.15254 -0.77337 D38 0.12263 0.00011 0.07841 0.05137 0.12934 0.25197 D39 -3.03332 0.00030 0.06670 0.04839 0.11467 -2.91865 D40 -2.03413 0.00064 0.07971 0.07251 0.15261 -1.88152 D41 1.09311 0.00083 0.06801 0.06953 0.13794 1.23104 D42 2.25132 0.00028 0.07549 0.06210 0.13685 2.38818 D43 -0.90463 0.00046 0.06379 0.05913 0.12218 -0.78245 Item Value Threshold Converged? Maximum Force 0.004295 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.230337 0.001800 NO RMS Displacement 0.059137 0.001200 NO Predicted change in Energy=-4.642401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677972 0.080091 -0.038773 2 6 0 0.823517 0.007684 -0.159921 3 6 0 1.499193 1.309807 0.313627 4 6 0 0.793893 2.528966 -0.296633 5 6 0 -0.684792 2.577037 0.122339 6 6 0 -1.348323 1.231157 0.063120 7 1 0 -1.187061 -0.881066 -0.050342 8 1 0 1.213780 -0.852328 0.417326 9 1 0 1.458374 1.368602 1.417979 10 1 0 1.304421 3.459250 0.012170 11 1 0 -0.776458 2.969392 1.157086 12 1 0 -2.434222 1.255995 0.138477 13 1 0 -1.227981 3.295461 -0.523747 14 1 0 0.867037 2.485827 -1.400327 15 1 0 2.568720 1.307847 0.037725 16 1 0 1.086478 -0.186263 -1.220734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508108 0.000000 3 C 2.525160 1.541528 0.000000 4 C 2.868774 2.525160 1.534996 0.000000 5 C 2.502147 2.992698 2.532243 1.537647 0.000000 6 C 1.335928 2.502703 2.859595 2.530379 1.501723 7 H 1.087717 2.200979 3.485449 3.951348 3.498652 8 H 2.157814 1.106860 2.183356 3.481263 3.930921 9 H 2.889007 2.178281 1.106669 2.174368 2.780676 10 H 3.918060 3.489154 2.179201 1.105182 2.178855 11 H 3.128552 3.614712 2.940107 2.184783 1.110426 12 H 2.120986 3.501455 3.937680 3.497214 2.192240 13 H 3.297926 3.892364 3.475844 2.174183 1.108429 14 H 3.166772 2.771587 2.172621 1.106956 2.176007 15 H 3.471922 2.185228 1.104542 2.180123 3.493328 16 H 2.140388 1.109995 2.182389 2.883060 3.546417 6 7 8 9 10 6 C 0.000000 7 H 2.121406 0.000000 8 H 3.321256 2.446136 0.000000 9 H 3.119628 3.770318 2.448195 0.000000 10 H 3.464685 5.004971 4.331521 2.524047 0.000000 11 H 2.131959 4.056168 4.371937 2.761353 2.425047 12 H 1.088795 2.481550 4.222642 4.099038 4.341399 13 H 2.149476 4.203470 4.904281 3.834004 2.593664 14 H 2.936612 4.168662 3.816723 3.088806 1.770312 15 H 3.917875 4.347986 2.578045 1.772473 2.495524 16 H 3.096065 2.649820 1.772876 3.085241 3.854519 11 12 13 14 15 11 H 0.000000 12 H 2.592581 0.000000 13 H 1.770704 2.460281 0.000000 14 H 3.078193 3.844310 2.411017 0.000000 15 H 3.899219 5.004225 4.322128 2.520189 0.000000 16 H 4.368377 4.040160 4.238504 2.687094 2.452167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.666658 1.310680 0.033967 2 6 0 1.490923 0.051942 0.136707 3 6 0 0.702520 -1.187901 -0.329684 4 6 0 -0.696075 -1.199412 0.302779 5 6 0 -1.492534 0.053247 -0.098292 6 6 0 -0.666819 1.306529 -0.046819 7 1 0 1.238023 2.236222 0.040421 8 1 0 2.420899 0.153192 -0.454928 9 1 0 0.613658 -1.177762 -1.432733 10 1 0 -1.244801 -2.109302 -0.001240 11 1 0 -1.893665 -0.061915 -1.127310 12 1 0 -1.239007 2.230750 -0.109183 13 1 0 -2.376720 0.155260 0.562331 14 1 0 -0.604364 -1.245351 1.404973 15 1 0 1.249873 -2.110437 -0.066348 16 1 0 1.808068 -0.081169 1.192069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7029073 4.5367474 2.5439832 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3946585179 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.003593 0.000120 -0.022176 Ang= 2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.607509768199E-02 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 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 0.005013010 -0.001142051 -0.000528903 2 6 -0.003078914 0.002640442 0.001611277 3 6 -0.001437526 -0.001990790 -0.001422519 4 6 0.000233649 0.000356533 0.001014189 5 6 -0.000109914 -0.000398034 -0.001175763 6 6 -0.000232480 0.001238678 0.000968584 7 1 0.000127510 -0.000052566 -0.000550890 8 1 -0.000188692 0.000359665 -0.000021767 9 1 0.000134590 -0.000141849 -0.000130130 10 1 -0.000067412 -0.000071234 -0.000099598 11 1 0.000480550 -0.000097063 -0.000117879 12 1 -0.000029007 -0.000153223 -0.000169597 13 1 -0.000152950 -0.000080538 0.000170567 14 1 -0.000178858 0.000015665 0.000061169 15 1 -0.000234079 -0.000256722 0.000088676 16 1 -0.000279477 -0.000226915 0.000302581 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013010 RMS 0.001121939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004640928 RMS 0.000621026 Search for a local minimum. Step number 6 out of a maximum of 99 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 5 6 DE= -3.68D-04 DEPred=-4.64D-04 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 5.84D-01 DXNew= 4.0363D+00 1.7511D+00 Trust test= 7.92D-01 RLast= 5.84D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00213 0.00480 0.01914 0.01965 Eigenvalues --- 0.03108 0.03214 0.03428 0.03591 0.03683 Eigenvalues --- 0.03904 0.04078 0.05317 0.08730 0.10021 Eigenvalues --- 0.10106 0.10492 0.10529 0.10818 0.10937 Eigenvalues --- 0.11065 0.12311 0.13533 0.14263 0.14657 Eigenvalues --- 0.16782 0.25987 0.27104 0.29075 0.29123 Eigenvalues --- 0.29149 0.29229 0.29834 0.30745 0.31361 Eigenvalues --- 0.32072 0.57759 0.58968 0.66447 0.69645 Eigenvalues --- 1.01063 2.25364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.30918834D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93008 0.06992 Iteration 1 RMS(Cart)= 0.02239134 RMS(Int)= 0.00028752 Iteration 2 RMS(Cart)= 0.00035525 RMS(Int)= 0.00007852 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84991 -0.00464 -0.00019 -0.00741 -0.00767 2.84224 R2 2.52454 0.00089 0.00042 -0.00300 -0.00254 2.52200 R3 2.05549 -0.00001 -0.00012 0.00081 0.00069 2.05618 R4 2.91307 -0.00270 -0.00103 0.00145 0.00031 2.91338 R5 2.09166 -0.00036 0.00024 -0.00016 0.00008 2.09175 R6 2.09759 -0.00032 0.00024 -0.00073 -0.00050 2.09709 R7 2.90072 -0.00026 -0.00089 0.00509 0.00415 2.90488 R8 2.09130 -0.00014 0.00040 -0.00101 -0.00061 2.09069 R9 2.08728 -0.00025 0.00035 -0.00173 -0.00138 2.08590 R10 2.90573 -0.00068 -0.00048 0.00117 0.00078 2.90651 R11 2.08849 -0.00012 0.00035 -0.00215 -0.00180 2.08670 R12 2.09184 -0.00007 0.00027 -0.00076 -0.00049 2.09135 R13 2.83784 -0.00052 0.00016 -0.00426 -0.00398 2.83387 R14 2.09840 -0.00018 0.00014 -0.00053 -0.00040 2.09800 R15 2.09463 -0.00008 0.00043 -0.00197 -0.00155 2.09308 R16 2.05752 0.00001 -0.00001 -0.00024 -0.00025 2.05727 A1 2.14967 0.00017 -0.00031 0.00433 0.00386 2.15353 A2 2.00722 -0.00028 0.00034 -0.00231 -0.00187 2.00535 A3 2.12625 0.00011 -0.00004 -0.00206 -0.00201 2.12424 A4 1.95105 0.00083 -0.00025 0.01305 0.01246 1.96351 A5 1.92458 -0.00034 0.00019 -0.00664 -0.00632 1.91826 A6 1.89761 -0.00037 0.00023 -0.00216 -0.00186 1.89575 A7 1.91938 -0.00019 0.00003 -0.00316 -0.00298 1.91639 A8 1.91488 -0.00007 0.00021 -0.00232 -0.00207 1.91282 A9 1.85367 0.00010 -0.00041 0.00056 0.00009 1.85376 A10 1.92556 0.00028 0.00140 0.00979 0.01082 1.93638 A11 1.91268 -0.00017 -0.00010 -0.00565 -0.00562 1.90706 A12 1.92430 -0.00021 -0.00014 -0.00211 -0.00216 1.92214 A13 1.91515 0.00006 -0.00007 -0.00410 -0.00406 1.91109 A14 1.92518 0.00002 -0.00037 -0.00158 -0.00182 1.92336 A15 1.85988 0.00000 -0.00081 0.00326 0.00238 1.86226 A16 1.93731 -0.00034 0.00151 0.00487 0.00633 1.94364 A17 1.92326 0.00027 -0.00039 -0.00044 -0.00079 1.92248 A18 1.91249 0.00004 -0.00002 -0.00369 -0.00371 1.90878 A19 1.91960 0.00019 -0.00033 0.00064 0.00032 1.91992 A20 1.91393 -0.00010 0.00022 -0.00775 -0.00748 1.90644 A21 1.85550 -0.00005 -0.00113 0.00629 0.00515 1.86064 A22 1.96724 -0.00040 0.00125 0.00215 0.00353 1.97077 A23 1.92233 -0.00020 0.00046 -0.00763 -0.00718 1.91515 A24 1.90996 0.00027 -0.00060 0.00306 0.00240 1.91237 A25 1.89330 0.00019 0.00027 -0.00112 -0.00091 1.89239 A26 1.91917 0.00015 -0.00084 -0.00056 -0.00142 1.91775 A27 1.84802 0.00001 -0.00067 0.00415 0.00350 1.85153 A28 2.15736 -0.00035 0.00022 -0.00012 0.00012 2.15748 A29 2.12397 0.00000 0.00017 -0.00258 -0.00243 2.12153 A30 2.00149 0.00035 -0.00038 0.00291 0.00251 2.00400 D1 0.33393 -0.00020 0.00078 -0.04174 -0.04102 0.29291 D2 2.47486 -0.00011 0.00078 -0.04145 -0.04073 2.43413 D3 -1.78264 -0.00039 0.00053 -0.04573 -0.04518 -1.82782 D4 -2.81830 -0.00016 0.00237 -0.04513 -0.04280 -2.86110 D5 -0.67737 -0.00007 0.00238 -0.04483 -0.04251 -0.71987 D6 1.34832 -0.00035 0.00212 -0.04911 -0.04696 1.30136 D7 -0.04292 0.00030 0.00416 0.01035 0.01447 -0.02845 D8 3.12968 0.00020 0.00307 0.00153 0.00462 3.13430 D9 3.11002 0.00025 0.00247 0.01396 0.01637 3.12638 D10 -0.00057 0.00015 0.00137 0.00514 0.00651 0.00594 D11 -0.82228 -0.00006 -0.00083 0.05048 0.04971 -0.77257 D12 1.28829 0.00008 -0.00008 0.04798 0.04789 1.33618 D13 -2.95303 -0.00014 -0.00121 0.04734 0.04620 -2.90682 D14 -2.96617 -0.00006 -0.00092 0.05221 0.05133 -2.91484 D15 -0.85560 0.00008 -0.00018 0.04970 0.04951 -0.80609 D16 1.18626 -0.00014 -0.00131 0.04907 0.04782 1.23409 D17 1.28426 -0.00004 -0.00056 0.05473 0.05415 1.33841 D18 -2.88836 0.00010 0.00018 0.05222 0.05234 -2.83602 D19 -0.84649 -0.00011 -0.00095 0.05159 0.05064 -0.79585 D20 1.04963 -0.00020 -0.00411 -0.03263 -0.03676 1.01287 D21 -3.10267 0.00000 -0.00378 -0.02883 -0.03261 -3.13527 D22 -1.06685 0.00012 -0.00539 -0.02363 -0.02901 -1.09585 D23 -1.05947 -0.00020 -0.00485 -0.02922 -0.03403 -1.09350 D24 1.07142 -0.00001 -0.00451 -0.02541 -0.02988 1.04154 D25 3.10724 0.00012 -0.00612 -0.02022 -0.02628 3.08096 D26 -3.10333 -0.00026 -0.00360 -0.02980 -0.03344 -3.13677 D27 -0.97244 -0.00006 -0.00327 -0.02600 -0.02929 -1.00173 D28 1.06338 0.00006 -0.00487 -0.02080 -0.02569 1.03769 D29 -0.74763 0.00036 0.00887 -0.00207 0.00689 -0.74074 D30 1.36943 0.00020 0.01043 -0.00747 0.00301 1.37245 D31 -2.88900 0.00025 0.00953 -0.00504 0.00452 -2.88448 D32 -2.88065 0.00012 0.00857 -0.00523 0.00339 -2.87726 D33 -0.76359 -0.00005 0.01013 -0.01063 -0.00048 -0.76407 D34 1.26116 0.00000 0.00923 -0.00820 0.00103 1.26219 D35 1.36800 0.00013 0.01000 -0.00869 0.00135 1.36935 D36 -2.79812 -0.00004 0.01156 -0.01409 -0.00253 -2.80065 D37 -0.77337 0.00001 0.01067 -0.01166 -0.00101 -0.77439 D38 0.25197 -0.00006 -0.00904 0.01349 0.00447 0.25644 D39 -2.91865 0.00004 -0.00802 0.02166 0.01364 -2.90501 D40 -1.88152 0.00033 -0.01067 0.02254 0.01190 -1.86962 D41 1.23104 0.00042 -0.00964 0.03072 0.02107 1.25211 D42 2.38818 0.00013 -0.00957 0.01852 0.00900 2.39717 D43 -0.78245 0.00022 -0.00854 0.02669 0.01817 -0.76428 Item Value Threshold Converged? Maximum Force 0.004641 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.090379 0.001800 NO RMS Displacement 0.022366 0.001200 NO Predicted change in Energy=-7.226353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679147 0.082665 -0.048147 2 6 0 0.819830 0.004849 -0.143913 3 6 0 1.507963 1.311368 0.299145 4 6 0 0.791905 2.537019 -0.290774 5 6 0 -0.688055 2.575737 0.126174 6 6 0 -1.349727 1.231796 0.056435 7 1 0 -1.190789 -0.877009 -0.082399 8 1 0 1.193034 -0.840725 0.465153 9 1 0 1.496868 1.373406 1.403696 10 1 0 1.298888 3.464314 0.029259 11 1 0 -0.774777 2.956060 1.165603 12 1 0 -2.436472 1.253754 0.117163 13 1 0 -1.234379 3.298056 -0.511469 14 1 0 0.858808 2.504876 -1.394980 15 1 0 2.568292 1.305178 -0.007559 16 1 0 1.096364 -0.223886 -1.194015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504048 0.000000 3 C 2.532542 1.541693 0.000000 4 C 2.871709 2.536579 1.537194 0.000000 5 C 2.499175 2.992679 2.539890 1.538059 0.000000 6 C 1.334585 2.500503 2.869082 2.531946 1.499617 7 H 1.088083 2.196371 3.495401 3.953490 3.495383 8 H 2.149696 1.106905 2.181340 3.484464 3.914795 9 H 2.917003 2.174034 1.106348 2.173062 2.802062 10 H 3.918438 3.496767 2.179846 1.104232 2.178738 11 H 3.120694 3.601006 2.943919 2.179707 1.110216 12 H 2.118246 3.497345 3.949050 3.497942 2.191959 13 H 3.295707 3.898728 3.482020 2.175709 1.107611 14 H 3.169601 2.795858 2.171617 1.106697 2.170648 15 H 3.470165 2.183247 1.103813 2.180182 3.497999 16 H 2.135282 1.109732 2.180813 2.920810 3.572805 6 7 8 9 10 6 C 0.000000 7 H 2.119339 0.000000 8 H 3.305758 2.446169 0.000000 9 H 3.152502 3.807407 2.423955 0.000000 10 H 3.464106 5.005801 4.328345 2.510014 0.000000 11 H 2.129297 4.052529 4.333416 2.778822 2.418612 12 H 1.088661 2.476227 4.204908 4.140126 4.341338 13 H 2.145984 4.197281 4.896492 3.851214 2.595663 14 H 2.933422 4.166637 3.842506 3.085439 1.772751 15 H 3.919229 4.347210 2.592237 1.773202 2.504917 16 H 3.109019 2.625516 1.772759 3.075687 3.891045 11 12 13 14 15 11 H 0.000000 12 H 2.599674 0.000000 13 H 1.772221 2.453442 0.000000 14 H 3.070627 3.835460 2.406482 0.000000 15 H 3.908686 5.006581 4.322706 2.507298 0.000000 16 H 4.379614 4.047658 4.278119 2.746445 2.431518 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.660989 1.312683 0.039428 2 6 0 1.491886 0.061686 0.121745 3 6 0 0.710736 -1.194982 -0.311164 4 6 0 -0.699928 -1.202665 0.299516 5 6 0 -1.492208 0.052175 -0.104582 6 6 0 -0.670864 1.305478 -0.045626 7 1 0 1.227343 2.241362 0.066308 8 1 0 2.400685 0.171190 -0.500614 9 1 0 0.635478 -1.215878 -1.414751 10 1 0 -1.244973 -2.110572 -0.013468 11 1 0 -1.878969 -0.065605 -1.138566 12 1 0 -1.243465 2.229962 -0.097022 13 1 0 -2.382548 0.154389 0.546301 14 1 0 -0.622021 -1.245025 1.402655 15 1 0 1.259938 -2.104994 -0.013406 16 1 0 1.844866 -0.061078 1.166657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6954536 4.5364921 2.5349864 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3569118532 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001324 0.000634 -0.001410 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611951038357E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 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 0.003806304 -0.002153774 -0.000210898 2 6 -0.000951244 0.002672801 0.000379201 3 6 -0.003254989 -0.000957669 -0.000586624 4 6 -0.000093541 -0.001937724 -0.000085394 5 6 0.001043251 0.000184779 0.000494378 6 6 -0.001372683 0.001605925 0.000230185 7 1 0.000054853 -0.000235564 -0.000208547 8 1 0.000331826 0.000077873 0.000042880 9 1 0.000313375 0.000095154 0.000170655 10 1 0.000120812 0.000099927 -0.000123317 11 1 -0.000016869 0.000271636 0.000167286 12 1 -0.000253707 0.000110252 -0.000069278 13 1 -0.000055558 0.000342866 -0.000001239 14 1 0.000326801 0.000215873 -0.000228463 15 1 0.000067717 -0.000126505 0.000091104 16 1 -0.000066350 -0.000265850 -0.000061930 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806304 RMS 0.001019472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002638095 RMS 0.000543753 Search for a local minimum. Step number 7 out of a maximum of 99 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 6 7 DE= -4.44D-05 DEPred=-7.23D-05 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 4.0363D+00 6.3617D-01 Trust test= 6.15D-01 RLast= 2.12D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00297 0.00444 0.01870 0.01965 Eigenvalues --- 0.03055 0.03213 0.03432 0.03662 0.03682 Eigenvalues --- 0.03991 0.04330 0.05564 0.08823 0.10007 Eigenvalues --- 0.10110 0.10421 0.10551 0.10733 0.10917 Eigenvalues --- 0.11096 0.12275 0.13538 0.14476 0.14815 Eigenvalues --- 0.16743 0.25970 0.27048 0.29083 0.29111 Eigenvalues --- 0.29145 0.29229 0.29647 0.30734 0.31345 Eigenvalues --- 0.32071 0.50673 0.58943 0.66191 0.69631 Eigenvalues --- 1.02529 2.16217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.41003014D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73021 0.24405 0.02573 Iteration 1 RMS(Cart)= 0.01029846 RMS(Int)= 0.00005500 Iteration 2 RMS(Cart)= 0.00006993 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84224 -0.00243 0.00200 -0.00472 -0.00272 2.83952 R2 2.52200 0.00249 0.00084 0.00122 0.00206 2.52406 R3 2.05618 0.00019 -0.00023 0.00008 -0.00015 2.05603 R4 2.91338 -0.00264 -0.00046 -0.00115 -0.00160 2.91177 R5 2.09175 0.00008 0.00007 -0.00025 -0.00019 2.09156 R6 2.09709 0.00010 0.00022 -0.00027 -0.00005 2.09704 R7 2.90488 -0.00145 -0.00145 0.00115 -0.00030 2.90458 R8 2.09069 0.00017 0.00031 -0.00039 -0.00008 2.09061 R9 2.08590 0.00004 0.00050 -0.00050 0.00000 2.08590 R10 2.90651 -0.00062 -0.00039 0.00137 0.00099 2.90750 R11 2.08670 0.00010 0.00061 -0.00062 0.00000 2.08669 R12 2.09135 0.00024 0.00023 -0.00091 -0.00068 2.09067 R13 2.83387 0.00036 0.00113 -0.00020 0.00093 2.83480 R14 2.09800 0.00025 0.00016 -0.00086 -0.00070 2.09731 R15 2.09308 0.00025 0.00057 -0.00034 0.00023 2.09331 R16 2.05727 0.00025 0.00006 -0.00024 -0.00018 2.05709 A1 2.15353 -0.00019 -0.00115 0.00024 -0.00086 2.15267 A2 2.00535 -0.00009 0.00063 0.00068 0.00129 2.00664 A3 2.12424 0.00027 0.00053 -0.00090 -0.00040 2.12384 A4 1.96351 0.00035 -0.00345 -0.00068 -0.00409 1.95943 A5 1.91826 -0.00001 0.00178 0.00059 0.00235 1.92061 A6 1.89575 -0.00009 0.00059 0.00018 0.00075 1.89650 A7 1.91639 -0.00027 0.00082 -0.00017 0.00062 1.91702 A8 1.91282 0.00002 0.00063 0.00052 0.00115 1.91397 A9 1.85376 -0.00002 -0.00017 -0.00041 -0.00058 1.85319 A10 1.93638 0.00068 -0.00240 -0.00243 -0.00479 1.93159 A11 1.90706 0.00014 0.00148 0.00102 0.00249 1.90955 A12 1.92214 -0.00051 0.00053 -0.00010 0.00041 1.92255 A13 1.91109 -0.00004 0.00107 0.00033 0.00139 1.91248 A14 1.92336 -0.00027 0.00035 0.00103 0.00137 1.92474 A15 1.86226 -0.00001 -0.00094 0.00027 -0.00066 1.86160 A16 1.94364 0.00007 -0.00115 -0.00529 -0.00640 1.93724 A17 1.92248 -0.00003 0.00007 0.00088 0.00093 1.92341 A18 1.90878 -0.00007 0.00099 0.00177 0.00276 1.91154 A19 1.91992 -0.00020 -0.00021 0.00032 0.00009 1.92001 A20 1.90644 0.00035 0.00210 0.00137 0.00348 1.90992 A21 1.86064 -0.00013 -0.00181 0.00127 -0.00053 1.86011 A22 1.97077 -0.00053 -0.00049 -0.00115 -0.00160 1.96917 A23 1.91515 0.00017 0.00211 -0.00158 0.00052 1.91567 A24 1.91237 0.00003 -0.00087 0.00054 -0.00036 1.91201 A25 1.89239 0.00023 0.00034 0.00279 0.00312 1.89551 A26 1.91775 0.00029 0.00007 -0.00137 -0.00131 1.91644 A27 1.85153 -0.00017 -0.00119 0.00092 -0.00027 1.85126 A28 2.15748 -0.00065 0.00005 -0.00046 -0.00036 2.15711 A29 2.12153 0.00043 0.00072 -0.00029 0.00040 2.12194 A30 2.00400 0.00022 -0.00082 0.00087 0.00004 2.00404 D1 0.29291 -0.00009 0.01135 -0.00839 0.00298 0.29589 D2 2.43413 -0.00019 0.01127 -0.00865 0.00263 2.43676 D3 -1.82782 -0.00028 0.01238 -0.00872 0.00366 -1.82416 D4 -2.86110 -0.00004 0.01242 -0.00653 0.00590 -2.85520 D5 -0.71987 -0.00015 0.01234 -0.00680 0.00556 -0.71432 D6 1.30136 -0.00024 0.01345 -0.00686 0.00659 1.30794 D7 -0.02845 -0.00002 -0.00237 0.01541 0.01306 -0.01539 D8 3.13430 0.00002 -0.00011 0.00807 0.00796 -3.14092 D9 3.12638 -0.00006 -0.00351 0.01342 0.00993 3.13631 D10 0.00594 -0.00002 -0.00125 0.00608 0.00484 0.01078 D11 -0.77257 -0.00039 -0.01372 -0.00592 -0.01964 -0.79221 D12 1.33618 0.00007 -0.01295 -0.00638 -0.01933 1.31685 D13 -2.90682 -0.00015 -0.01291 -0.00551 -0.01843 -2.92525 D14 -2.91484 -0.00043 -0.01419 -0.00608 -0.02028 -2.93512 D15 -0.80609 0.00004 -0.01342 -0.00654 -0.01996 -0.82605 D16 1.23409 -0.00019 -0.01338 -0.00568 -0.01906 1.21502 D17 1.33841 -0.00026 -0.01482 -0.00579 -0.02060 1.31781 D18 -2.83602 0.00020 -0.01405 -0.00625 -0.02029 -2.85632 D19 -0.79585 -0.00003 -0.01401 -0.00538 -0.01939 -0.81524 D20 1.01287 0.00068 0.00840 0.01186 0.02028 1.03315 D21 -3.13527 0.00046 0.00741 0.00927 0.01669 -3.11859 D22 -1.09585 0.00024 0.00584 0.01237 0.01822 -1.07764 D23 -1.09350 0.00011 0.00740 0.01192 0.01932 -1.07418 D24 1.04154 -0.00012 0.00640 0.00933 0.01573 1.05727 D25 3.08096 -0.00033 0.00484 0.01243 0.01726 3.09822 D26 -3.13677 0.00030 0.00770 0.01079 0.01850 -3.11828 D27 -1.00173 0.00008 0.00670 0.00820 0.01490 -0.98682 D28 1.03769 -0.00014 0.00514 0.01129 0.01643 1.05412 D29 -0.74074 -0.00011 0.00141 -0.00584 -0.00443 -0.74517 D30 1.37245 -0.00005 0.00303 -0.00418 -0.00115 1.37130 D31 -2.88448 -0.00014 0.00229 -0.00366 -0.00138 -2.88585 D32 -2.87726 0.00002 0.00224 -0.00358 -0.00134 -2.87860 D33 -0.76407 0.00007 0.00386 -0.00192 0.00194 -0.76213 D34 1.26219 -0.00001 0.00312 -0.00141 0.00171 1.26390 D35 1.36935 0.00008 0.00332 -0.00610 -0.00278 1.36657 D36 -2.80065 0.00014 0.00494 -0.00444 0.00050 -2.80015 D37 -0.77439 0.00005 0.00420 -0.00393 0.00027 -0.77411 D38 0.25644 0.00014 -0.00453 -0.00679 -0.01132 0.24513 D39 -2.90501 0.00011 -0.00663 0.00009 -0.00653 -2.91154 D40 -1.86962 0.00011 -0.00714 -0.00599 -0.01313 -1.88275 D41 1.25211 0.00007 -0.00923 0.00088 -0.00835 1.24377 D42 2.39717 0.00002 -0.00595 -0.00791 -0.01385 2.38332 D43 -0.76428 -0.00001 -0.00805 -0.00103 -0.00907 -0.77334 Item Value Threshold Converged? Maximum Force 0.002638 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.043610 0.001800 NO RMS Displacement 0.010320 0.001200 NO Predicted change in Energy=-2.586920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676712 0.082323 -0.049636 2 6 0 0.820671 0.006758 -0.149446 3 6 0 1.502768 1.311060 0.306344 4 6 0 0.792767 2.533913 -0.296155 5 6 0 -0.686036 2.576416 0.126425 6 6 0 -1.347711 1.231524 0.064923 7 1 0 -1.188520 -0.877071 -0.086603 8 1 0 1.198331 -0.843806 0.449666 9 1 0 1.475885 1.373566 1.410555 10 1 0 1.301815 3.462690 0.016205 11 1 0 -0.769117 2.964851 1.162753 12 1 0 -2.433755 1.252867 0.135841 13 1 0 -1.234344 3.294129 -0.514917 14 1 0 0.859149 2.493424 -1.399755 15 1 0 2.567563 1.305127 0.015518 16 1 0 1.095850 -0.210314 -1.202348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502608 0.000000 3 C 2.527182 1.540845 0.000000 4 C 2.868873 2.531564 1.537035 0.000000 5 C 2.500317 2.991557 2.534632 1.538583 0.000000 6 C 1.335674 2.499577 2.861790 2.531451 1.500111 7 H 1.088003 2.195895 3.490753 3.950218 3.496348 8 H 2.150071 1.106806 2.180979 3.482774 3.918321 9 H 2.903987 2.175103 1.106305 2.173917 2.787425 10 H 3.917370 3.493194 2.180385 1.104231 2.179261 11 H 3.128481 3.605497 2.937674 2.180276 1.109847 12 H 2.119380 3.496493 3.940644 3.498306 2.192349 13 H 3.292892 3.894030 3.478336 2.175998 1.107734 14 H 3.161503 2.783570 2.173248 1.106335 2.173410 15 H 3.467682 2.182798 1.103813 2.181044 3.494908 16 H 2.134563 1.109706 2.180897 2.905826 3.564635 6 7 8 9 10 6 C 0.000000 7 H 2.120017 0.000000 8 H 3.307166 2.446579 0.000000 9 H 3.131070 3.795511 2.432506 0.000000 10 H 3.464169 5.004584 4.329493 2.517728 0.000000 11 H 2.131766 4.061669 4.345712 2.762902 2.418920 12 H 1.088566 2.477241 4.205540 4.113970 4.341902 13 H 2.145556 4.193384 4.896002 3.839446 2.596653 14 H 2.933924 4.156628 3.830471 3.087440 1.772109 15 H 3.916277 4.345179 2.584801 1.772730 2.501439 16 H 3.107389 2.628269 1.772276 3.079020 3.875339 11 12 13 14 15 11 H 0.000000 12 H 2.599319 0.000000 13 H 1.771846 2.455367 0.000000 14 H 3.072449 3.839304 2.409726 0.000000 15 H 3.899265 5.003038 4.323423 2.516689 0.000000 16 H 4.376469 4.048427 4.264211 2.721250 2.438380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.678084 1.302816 0.041966 2 6 0 1.491268 0.042027 0.125472 3 6 0 0.693062 -1.198183 -0.320566 4 6 0 -0.711016 -1.193537 0.304750 5 6 0 -1.491505 0.068427 -0.102096 6 6 0 -0.654317 1.312147 -0.051021 7 1 0 1.255362 2.224556 0.071902 8 1 0 2.407081 0.139978 -0.488297 9 1 0 0.607613 -1.203262 -1.423555 10 1 0 -1.267585 -2.096937 -0.000906 11 1 0 -1.886398 -0.050523 -1.132470 12 1 0 -1.215081 2.243263 -0.110542 13 1 0 -2.376493 0.184525 0.553946 14 1 0 -0.624984 -1.233674 1.407005 15 1 0 1.233438 -2.119107 -0.040752 16 1 0 1.833589 -0.091006 1.172641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7032835 4.5379768 2.5418561 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4062448550 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000450 -0.000592 0.006024 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614713663228E-02 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9997 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 0.002106867 -0.001194288 0.000232910 2 6 -0.000387650 0.002239094 0.000360548 3 6 -0.002291705 -0.000697277 -0.001154331 4 6 -0.000284784 -0.001553041 0.000864401 5 6 0.000955442 0.000131347 -0.000065194 6 6 -0.000752269 0.000848562 -0.000107157 7 1 0.000009136 -0.000241052 -0.000089804 8 1 0.000238118 -0.000006666 0.000102646 9 1 0.000265978 0.000045646 0.000143790 10 1 0.000113523 0.000103029 -0.000137244 11 1 -0.000033712 0.000150664 0.000223145 12 1 -0.000206087 0.000072857 -0.000141488 13 1 -0.000084724 0.000332744 0.000036492 14 1 0.000204566 0.000126087 -0.000210605 15 1 0.000093548 -0.000076415 0.000063513 16 1 0.000053751 -0.000281292 -0.000121622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291705 RMS 0.000714485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084893 RMS 0.000376796 Search for a local minimum. Step number 8 out of a maximum of 99 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 5 6 7 8 DE= -2.76D-05 DEPred=-2.59D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.74D-02 DXNew= 4.0363D+00 2.6212D-01 Trust test= 1.07D+00 RLast= 8.74D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00301 0.00641 0.01838 0.01964 Eigenvalues --- 0.03157 0.03210 0.03446 0.03668 0.03678 Eigenvalues --- 0.04029 0.04277 0.05384 0.08728 0.09952 Eigenvalues --- 0.10088 0.10210 0.10532 0.10657 0.10915 Eigenvalues --- 0.11102 0.12361 0.13529 0.14338 0.14953 Eigenvalues --- 0.16636 0.25871 0.26892 0.29057 0.29094 Eigenvalues --- 0.29136 0.29226 0.29329 0.30714 0.31331 Eigenvalues --- 0.32577 0.42028 0.59011 0.65916 0.69675 Eigenvalues --- 1.01699 1.77929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.17350894D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08380 -0.07890 0.02233 -0.02723 Iteration 1 RMS(Cart)= 0.00318104 RMS(Int)= 0.00001884 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00001749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83952 -0.00129 -0.00019 -0.00301 -0.00318 2.83633 R2 2.52406 0.00143 0.00000 0.00091 0.00091 2.52497 R3 2.05603 0.00021 0.00004 0.00025 0.00029 2.05632 R4 2.91177 -0.00208 0.00027 -0.00156 -0.00129 2.91049 R5 2.09156 0.00014 -0.00011 0.00028 0.00017 2.09173 R6 2.09704 0.00018 -0.00010 0.00051 0.00041 2.09745 R7 2.90458 -0.00133 0.00034 0.00022 0.00056 2.90514 R8 2.09061 0.00014 -0.00016 0.00029 0.00013 2.09074 R9 2.08590 0.00007 -0.00014 0.00047 0.00033 2.08624 R10 2.90750 -0.00067 0.00027 0.00047 0.00072 2.90823 R11 2.08669 0.00010 -0.00014 0.00030 0.00015 2.08685 R12 2.09067 0.00022 -0.00016 -0.00003 -0.00019 2.09048 R13 2.83480 0.00030 0.00000 -0.00019 -0.00020 2.83459 R14 2.09731 0.00026 -0.00011 0.00008 -0.00004 2.09727 R15 2.09331 0.00024 -0.00015 0.00014 -0.00001 2.09330 R16 2.05709 0.00020 -0.00001 0.00003 0.00002 2.05711 A1 2.15267 -0.00019 0.00007 0.00048 0.00051 2.15317 A2 2.00664 -0.00004 -0.00004 0.00044 0.00042 2.00706 A3 2.12384 0.00023 -0.00003 -0.00094 -0.00095 2.12289 A4 1.95943 0.00026 -0.00018 0.00029 0.00008 1.95951 A5 1.92061 0.00003 0.00009 0.00185 0.00194 1.92255 A6 1.89650 -0.00010 -0.00004 -0.00109 -0.00112 1.89538 A7 1.91702 -0.00024 0.00003 -0.00029 -0.00025 1.91676 A8 1.91397 0.00006 0.00001 0.00025 0.00025 1.91422 A9 1.85319 -0.00003 0.00011 -0.00109 -0.00098 1.85221 A10 1.93159 0.00051 -0.00090 0.00170 0.00076 1.93236 A11 1.90955 0.00003 0.00022 0.00119 0.00141 1.91096 A12 1.92255 -0.00032 0.00008 -0.00149 -0.00139 1.92116 A13 1.91248 -0.00009 0.00012 -0.00031 -0.00018 1.91229 A14 1.92474 -0.00013 0.00025 -0.00007 0.00019 1.92493 A15 1.86160 -0.00002 0.00027 -0.00111 -0.00084 1.86076 A16 1.93724 0.00028 -0.00109 -0.00050 -0.00166 1.93558 A17 1.92341 -0.00006 0.00023 0.00008 0.00032 1.92373 A18 1.91154 -0.00014 0.00022 0.00076 0.00099 1.91253 A19 1.92001 -0.00013 0.00014 -0.00110 -0.00094 1.91906 A20 1.90992 0.00010 0.00017 0.00187 0.00204 1.91196 A21 1.86011 -0.00006 0.00042 -0.00109 -0.00068 1.85944 A22 1.96917 -0.00038 -0.00060 -0.00054 -0.00122 1.96795 A23 1.91567 0.00016 -0.00017 -0.00001 -0.00017 1.91551 A24 1.91201 0.00003 0.00022 0.00014 0.00039 1.91240 A25 1.89551 0.00008 0.00015 0.00029 0.00046 1.89597 A26 1.91644 0.00027 0.00021 0.00084 0.00108 1.91752 A27 1.85126 -0.00013 0.00026 -0.00073 -0.00049 1.85077 A28 2.15711 -0.00044 -0.00012 -0.00021 -0.00039 2.15672 A29 2.12194 0.00028 -0.00004 0.00026 0.00025 2.12219 A30 2.00404 0.00016 0.00016 -0.00008 0.00011 2.00415 D1 0.29589 0.00004 -0.00026 0.00317 0.00290 0.29879 D2 2.43676 -0.00006 -0.00028 0.00433 0.00404 2.44080 D3 -1.82416 -0.00013 -0.00012 0.00342 0.00330 -1.82086 D4 -2.85520 -0.00003 -0.00064 0.00047 -0.00018 -2.85538 D5 -0.71432 -0.00012 -0.00067 0.00163 0.00095 -0.71336 D6 1.30794 -0.00020 -0.00050 0.00072 0.00022 1.30816 D7 -0.01539 -0.00022 -0.00046 -0.00833 -0.00879 -0.02419 D8 -3.14092 -0.00012 -0.00051 -0.00632 -0.00683 3.13543 D9 3.13631 -0.00015 -0.00005 -0.00546 -0.00552 3.13079 D10 0.01078 -0.00005 -0.00010 -0.00345 -0.00356 0.00722 D11 -0.79221 -0.00012 -0.00108 0.00140 0.00032 -0.79189 D12 1.31685 0.00011 -0.00135 0.00286 0.00150 1.31835 D13 -2.92525 -0.00008 -0.00085 0.00135 0.00050 -2.92475 D14 -2.93512 -0.00017 -0.00109 -0.00096 -0.00205 -2.93717 D15 -0.82605 0.00005 -0.00136 0.00049 -0.00087 -0.82692 D16 1.21502 -0.00013 -0.00085 -0.00101 -0.00187 1.21316 D17 1.31781 -0.00003 -0.00124 0.00037 -0.00087 1.31693 D18 -2.85632 0.00019 -0.00152 0.00183 0.00031 -2.85601 D19 -0.81524 0.00001 -0.00101 0.00032 -0.00069 -0.81593 D20 1.03315 0.00029 0.00312 -0.00203 0.00108 1.03422 D21 -3.11859 0.00027 0.00271 -0.00371 -0.00102 -3.11960 D22 -1.07764 0.00008 0.00348 -0.00454 -0.00106 -1.07870 D23 -1.07418 -0.00002 0.00334 -0.00438 -0.00105 -1.07523 D24 1.05727 -0.00003 0.00293 -0.00607 -0.00315 1.05413 D25 3.09822 -0.00023 0.00370 -0.00690 -0.00319 3.09503 D26 -3.11828 0.00014 0.00279 -0.00281 -0.00004 -3.11831 D27 -0.98682 0.00012 0.00238 -0.00450 -0.00213 -0.98895 D28 1.05412 -0.00007 0.00315 -0.00532 -0.00217 1.05195 D29 -0.74517 0.00005 -0.00379 -0.00160 -0.00538 -0.75056 D30 1.37130 0.00000 -0.00414 -0.00160 -0.00574 1.36555 D31 -2.88585 -0.00005 -0.00380 -0.00241 -0.00620 -2.89206 D32 -2.87860 0.00002 -0.00343 -0.00060 -0.00403 -2.88263 D33 -0.76213 -0.00002 -0.00379 -0.00061 -0.00440 -0.76653 D34 1.26390 -0.00008 -0.00345 -0.00141 -0.00485 1.25905 D35 1.36657 0.00012 -0.00412 0.00026 -0.00386 1.36270 D36 -2.80015 0.00007 -0.00447 0.00026 -0.00422 -2.80437 D37 -0.77411 0.00002 -0.00414 -0.00055 -0.00468 -0.77880 D38 0.24513 0.00014 0.00260 0.00754 0.01013 0.25526 D39 -2.91154 0.00005 0.00264 0.00565 0.00829 -2.90326 D40 -1.88275 0.00013 0.00311 0.00771 0.01083 -1.87192 D41 1.24377 0.00005 0.00316 0.00582 0.00898 1.25275 D42 2.38332 0.00010 0.00261 0.00796 0.01056 2.39389 D43 -0.77334 0.00002 0.00266 0.00607 0.00872 -0.76462 Item Value Threshold Converged? Maximum Force 0.002085 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.018454 0.001800 NO RMS Displacement 0.003182 0.001200 NO Predicted change in Energy=-8.864027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675614 0.082174 -0.048144 2 6 0 0.820099 0.006646 -0.147667 3 6 0 1.501897 1.311064 0.305928 4 6 0 0.792256 2.533961 -0.297662 5 6 0 -0.686091 2.576323 0.127913 6 6 0 -1.347726 1.231766 0.061461 7 1 0 -1.187837 -0.877221 -0.083805 8 1 0 1.199740 -0.843261 0.451290 9 1 0 1.477121 1.375895 1.410122 10 1 0 1.301036 3.463081 0.014403 11 1 0 -0.766636 2.960196 1.166119 12 1 0 -2.434170 1.253236 0.126076 13 1 0 -1.234972 3.297824 -0.508661 14 1 0 0.858745 2.493928 -1.401169 15 1 0 2.566559 1.303512 0.013989 16 1 0 1.094199 -0.211666 -1.200822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500922 0.000000 3 C 2.525291 1.540164 0.000000 4 C 2.868477 2.531916 1.537331 0.000000 5 C 2.500377 2.991287 2.533744 1.538967 0.000000 6 C 1.336155 2.498824 2.861189 2.530653 1.500003 7 H 1.088156 2.194791 3.489292 3.950021 3.496218 8 H 2.150074 1.106895 2.180263 3.483188 3.918480 9 H 2.904225 2.175599 1.106373 2.174094 2.786499 10 H 3.916834 3.493496 2.180942 1.104312 2.178968 11 H 3.125017 3.601003 2.933565 2.180476 1.109828 12 H 2.119967 3.495596 3.940598 3.497089 2.192337 13 H 3.296265 3.896856 3.478681 2.176616 1.107728 14 H 3.162513 2.785557 2.174164 1.106233 2.175178 15 H 3.465142 2.181311 1.103988 2.181578 3.494676 16 H 2.132427 1.109921 2.180647 2.906086 3.564807 6 7 8 9 10 6 C 0.000000 7 H 2.120022 0.000000 8 H 3.308669 2.447040 0.000000 9 H 3.133596 3.796097 2.433300 0.000000 10 H 3.463657 5.004234 4.329632 2.517019 0.000000 11 H 2.131996 4.057769 4.340956 2.757534 2.419631 12 H 1.088575 2.477144 4.207894 4.118497 4.341388 13 H 2.146241 4.196871 4.898766 3.838097 2.594656 14 H 2.932721 4.157955 3.832063 3.088000 1.771644 15 H 3.915230 4.342885 2.582258 1.772371 2.503055 16 H 3.104811 2.626476 1.771870 3.079611 3.875993 11 12 13 14 15 11 H 0.000000 12 H 2.603089 0.000000 13 H 1.771503 2.453836 0.000000 14 H 3.074124 3.836024 2.413807 0.000000 15 H 3.896433 5.002237 4.324590 2.517219 0.000000 16 H 4.373308 4.044253 4.268564 2.723199 2.437083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.683907 1.299161 0.040549 2 6 0 1.491172 0.036612 0.124575 3 6 0 0.688128 -1.200326 -0.319511 4 6 0 -0.716163 -1.190319 0.305992 5 6 0 -1.491082 0.074321 -0.104623 6 6 0 -0.649201 1.314513 -0.048324 7 1 0 1.264588 2.218977 0.069357 8 1 0 2.408170 0.128753 -0.488484 9 1 0 0.602390 -1.208285 -1.422528 10 1 0 -1.276537 -2.091510 0.000474 11 1 0 -1.880595 -0.043227 -1.137183 12 1 0 -1.206444 2.248100 -0.102095 13 1 0 -2.379672 0.192699 0.546112 14 1 0 -0.631340 -1.230876 1.408222 15 1 0 1.226031 -2.122408 -0.038061 16 1 0 1.832840 -0.096000 1.172240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7064414 4.5376973 2.5426751 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4155045410 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000100 0.000162 0.002003 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615864479315E-02 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9997 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 0.000701653 -0.000812459 0.000168645 2 6 0.000342345 0.001962448 0.000314113 3 6 -0.001802130 -0.000248154 -0.001222051 4 6 -0.000359510 -0.001528501 0.001206938 5 6 0.001167203 0.000175601 -0.000480155 6 6 -0.000603186 0.000447963 0.000079033 7 1 -0.000012374 -0.000221611 -0.000136795 8 1 0.000170094 -0.000031063 0.000140254 9 1 0.000183206 -0.000013239 0.000094649 10 1 0.000169128 0.000045589 -0.000142619 11 1 -0.000043872 0.000100440 0.000233037 12 1 -0.000157176 0.000023396 -0.000054773 13 1 -0.000053925 0.000276718 0.000017635 14 1 0.000068032 0.000040469 -0.000149880 15 1 0.000089455 0.000047642 0.000076751 16 1 0.000141057 -0.000265239 -0.000144780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962448 RMS 0.000590005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678757 RMS 0.000308522 Search for a local minimum. Step number 9 out of a maximum of 99 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 6 7 8 9 DE= -1.15D-05 DEPred=-8.86D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 4.0363D+00 9.7697D-02 Trust test= 1.30D+00 RLast= 3.26D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00311 0.00686 0.01855 0.01966 Eigenvalues --- 0.03184 0.03211 0.03447 0.03597 0.03679 Eigenvalues --- 0.03950 0.04401 0.05070 0.08708 0.10045 Eigenvalues --- 0.10083 0.10272 0.10525 0.10627 0.10925 Eigenvalues --- 0.11111 0.12421 0.13541 0.14484 0.14985 Eigenvalues --- 0.16751 0.25825 0.26765 0.29037 0.29110 Eigenvalues --- 0.29139 0.29166 0.29251 0.30813 0.31300 Eigenvalues --- 0.31897 0.43109 0.59991 0.65852 0.70124 Eigenvalues --- 0.98890 1.34193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.57412870D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44249 -0.30293 -0.09353 -0.05616 0.01013 Iteration 1 RMS(Cart)= 0.00402192 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83633 -0.00022 -0.00217 0.00020 -0.00197 2.83436 R2 2.52497 0.00090 0.00063 -0.00005 0.00058 2.52555 R3 2.05632 0.00021 0.00012 0.00025 0.00037 2.05669 R4 2.91049 -0.00168 -0.00093 -0.00075 -0.00169 2.90880 R5 2.09173 0.00016 0.00009 0.00054 0.00063 2.09236 R6 2.09745 0.00022 0.00018 0.00033 0.00052 2.09796 R7 2.90514 -0.00152 0.00027 -0.00052 -0.00025 2.90488 R8 2.09074 0.00009 0.00007 0.00026 0.00033 2.09107 R9 2.08624 0.00007 0.00013 0.00031 0.00044 2.08668 R10 2.90823 -0.00082 0.00043 -0.00039 0.00004 2.90827 R11 2.08685 0.00008 0.00004 0.00023 0.00026 2.08711 R12 2.09048 0.00015 -0.00016 0.00039 0.00022 2.09070 R13 2.83459 0.00039 -0.00012 0.00015 0.00004 2.83463 R14 2.09727 0.00026 -0.00011 0.00034 0.00023 2.09750 R15 2.09330 0.00020 0.00002 0.00023 0.00024 2.09355 R16 2.05711 0.00015 -0.00003 0.00005 0.00002 2.05713 A1 2.15317 -0.00034 0.00024 0.00019 0.00042 2.15359 A2 2.00706 0.00006 0.00033 -0.00027 0.00007 2.00712 A3 2.12289 0.00028 -0.00058 0.00008 -0.00049 2.12240 A4 1.95951 0.00026 0.00000 0.00119 0.00118 1.96069 A5 1.92255 0.00001 0.00092 -0.00062 0.00031 1.92286 A6 1.89538 -0.00006 -0.00044 0.00040 -0.00004 1.89534 A7 1.91676 -0.00020 -0.00016 -0.00073 -0.00088 1.91588 A8 1.91422 0.00000 0.00021 0.00036 0.00057 1.91479 A9 1.85221 -0.00002 -0.00057 -0.00069 -0.00126 1.85095 A10 1.93236 0.00035 0.00037 0.00000 0.00036 1.93271 A11 1.91096 0.00001 0.00070 0.00014 0.00085 1.91181 A12 1.92116 -0.00017 -0.00068 0.00044 -0.00024 1.92092 A13 1.91229 -0.00007 -0.00008 0.00003 -0.00005 1.91224 A14 1.92493 -0.00011 0.00014 0.00020 0.00034 1.92527 A15 1.86076 -0.00002 -0.00047 -0.00083 -0.00130 1.85946 A16 1.93558 0.00040 -0.00112 -0.00034 -0.00146 1.93412 A17 1.92373 -0.00016 0.00018 0.00010 0.00028 1.92400 A18 1.91253 -0.00013 0.00065 0.00029 0.00094 1.91348 A19 1.91906 -0.00009 -0.00044 0.00070 0.00026 1.91932 A20 1.91196 -0.00003 0.00108 0.00001 0.00109 1.91305 A21 1.85944 0.00000 -0.00030 -0.00077 -0.00107 1.85837 A22 1.96795 -0.00014 -0.00042 -0.00095 -0.00136 1.96659 A23 1.91551 0.00005 -0.00026 0.00068 0.00042 1.91592 A24 1.91240 0.00001 0.00015 0.00020 0.00034 1.91274 A25 1.89597 0.00000 0.00063 0.00026 0.00089 1.89686 A26 1.91752 0.00016 0.00011 0.00042 0.00053 1.91805 A27 1.85077 -0.00008 -0.00019 -0.00059 -0.00077 1.85000 A28 2.15672 -0.00044 -0.00019 -0.00060 -0.00078 2.15594 A29 2.12219 0.00024 0.00008 0.00041 0.00049 2.12268 A30 2.00415 0.00020 0.00012 0.00018 0.00030 2.00445 D1 0.29879 0.00003 -0.00008 -0.00546 -0.00554 0.29325 D2 2.44080 -0.00004 0.00039 -0.00602 -0.00563 2.43518 D3 -1.82086 -0.00010 -0.00003 -0.00697 -0.00700 -1.82785 D4 -2.85538 -0.00004 -0.00088 -0.00511 -0.00599 -2.86137 D5 -0.71336 -0.00011 -0.00041 -0.00566 -0.00608 -0.71944 D6 1.30816 -0.00017 -0.00084 -0.00661 -0.00745 1.30072 D7 -0.02419 -0.00013 -0.00080 0.00061 -0.00019 -0.02438 D8 3.13543 -0.00010 -0.00125 0.00098 -0.00027 3.13517 D9 3.13079 -0.00006 0.00005 0.00023 0.00028 3.13107 D10 0.00722 -0.00003 -0.00040 0.00061 0.00021 0.00743 D11 -0.79189 -0.00005 -0.00043 0.00460 0.00417 -0.78772 D12 1.31835 0.00009 0.00016 0.00472 0.00488 1.32323 D13 -2.92475 -0.00003 -0.00040 0.00406 0.00366 -2.92109 D14 -2.93717 -0.00010 -0.00151 0.00510 0.00359 -2.93358 D15 -0.82692 0.00004 -0.00092 0.00522 0.00430 -0.82262 D16 1.21316 -0.00008 -0.00147 0.00455 0.00308 1.21624 D17 1.31693 0.00004 -0.00085 0.00615 0.00530 1.32223 D18 -2.85601 0.00018 -0.00026 0.00627 0.00601 -2.85000 D19 -0.81593 0.00006 -0.00082 0.00560 0.00479 -0.81114 D20 1.03422 0.00018 0.00102 0.00087 0.00189 1.03611 D21 -3.11960 0.00022 -0.00017 0.00159 0.00142 -3.11818 D22 -1.07870 0.00005 -0.00004 0.00089 0.00084 -1.07785 D23 -1.07523 -0.00001 -0.00004 0.00068 0.00064 -1.07459 D24 1.05413 0.00004 -0.00123 0.00140 0.00018 1.05430 D25 3.09503 -0.00014 -0.00110 0.00070 -0.00040 3.09463 D26 -3.11831 0.00013 0.00050 0.00155 0.00206 -3.11626 D27 -0.98895 0.00017 -0.00068 0.00228 0.00159 -0.98736 D28 1.05195 0.00000 -0.00056 0.00157 0.00101 1.05297 D29 -0.75056 0.00003 -0.00140 -0.00568 -0.00707 -0.75763 D30 1.36555 -0.00003 -0.00105 -0.00551 -0.00656 1.35900 D31 -2.89206 -0.00009 -0.00135 -0.00571 -0.00706 -2.89911 D32 -2.88263 0.00003 -0.00057 -0.00605 -0.00662 -2.88926 D33 -0.76653 -0.00003 -0.00023 -0.00588 -0.00611 -0.77263 D34 1.25905 -0.00009 -0.00052 -0.00608 -0.00661 1.25244 D35 1.36270 0.00011 -0.00059 -0.00553 -0.00612 1.35659 D36 -2.80437 0.00005 -0.00024 -0.00536 -0.00560 -2.80997 D37 -0.77880 -0.00001 -0.00053 -0.00556 -0.00610 -0.78490 D38 0.25526 0.00000 0.00180 0.00511 0.00691 0.26216 D39 -2.90326 -0.00003 0.00222 0.00476 0.00698 -2.89628 D40 -1.87192 0.00003 0.00196 0.00468 0.00664 -1.86528 D41 1.25275 0.00000 0.00238 0.00433 0.00672 1.25947 D42 2.39389 0.00004 0.00177 0.00501 0.00678 2.40067 D43 -0.76462 0.00001 0.00219 0.00466 0.00685 -0.75777 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.015486 0.001800 NO RMS Displacement 0.004023 0.001200 NO Predicted change in Energy=-6.054483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675144 0.082595 -0.050489 2 6 0 0.819823 0.006996 -0.145318 3 6 0 1.501350 1.311606 0.305096 4 6 0 0.791186 2.533513 -0.299541 5 6 0 -0.685789 2.576128 0.130831 6 6 0 -1.348000 1.232091 0.059332 7 1 0 -1.187637 -0.876720 -0.090173 8 1 0 1.198273 -0.840877 0.457875 9 1 0 1.478784 1.378788 1.409371 10 1 0 1.301034 3.463282 0.009319 11 1 0 -0.763020 2.955645 1.171020 12 1 0 -2.434665 1.253757 0.120279 13 1 0 -1.235891 3.301522 -0.500466 14 1 0 0.855276 2.492276 -1.403264 15 1 0 2.566034 1.303369 0.012368 16 1 0 1.096992 -0.216512 -1.196867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499878 0.000000 3 C 2.524684 1.539272 0.000000 4 C 2.866906 2.531382 1.537197 0.000000 5 C 2.500139 2.990579 2.532382 1.538990 0.000000 6 C 1.336464 2.498439 2.861034 2.529547 1.500024 7 H 1.088352 2.194058 3.489363 3.948324 3.496119 8 H 2.149634 1.107228 2.179077 3.482227 3.915682 9 H 2.907011 2.175570 1.106547 2.174066 2.784540 10 H 3.916363 3.493050 2.181129 1.104450 2.179283 11 H 3.123174 3.596202 2.929173 2.180894 1.109951 12 H 2.120541 3.495232 3.940776 3.495732 2.192565 13 H 3.298243 3.899487 3.478676 2.176982 1.107856 14 H 3.158915 2.785732 2.174830 1.106350 2.176087 15 H 3.464025 2.180527 1.104223 2.181886 3.494037 16 H 2.131693 1.110195 2.180491 2.908840 3.569303 6 7 8 9 10 6 C 0.000000 7 H 2.120177 0.000000 8 H 3.307497 2.448307 0.000000 9 H 3.136054 3.800756 2.431243 0.000000 10 H 3.463827 5.003899 4.328689 2.517312 0.000000 11 H 2.132766 4.056836 4.332299 2.751177 2.422305 12 H 1.088588 2.477560 4.207101 4.122193 4.341631 13 H 2.146739 4.198616 4.899290 3.835863 2.592689 14 H 2.929450 4.153051 3.832935 3.088614 1.771142 15 H 3.914965 4.342044 2.582060 1.771840 2.503090 16 H 3.107165 2.623009 1.771513 3.079484 3.877810 11 12 13 14 15 11 H 0.000000 12 H 2.606698 0.000000 13 H 1.771187 2.452697 0.000000 14 H 3.075796 3.831295 2.417209 0.000000 15 H 3.892953 5.002109 4.325534 2.518771 0.000000 16 H 4.373684 4.045883 4.278304 2.727373 2.435235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.682782 1.299118 0.041773 2 6 0 1.490838 0.038060 0.121851 3 6 0 0.688641 -1.199770 -0.318167 4 6 0 -0.714981 -1.189709 0.308507 5 6 0 -1.490721 0.072640 -0.107659 6 6 0 -0.650636 1.313878 -0.047188 7 1 0 1.262478 2.219675 0.073954 8 1 0 2.405268 0.130681 -0.495556 9 1 0 0.601853 -1.211609 -1.421242 10 1 0 -1.274539 -2.092869 0.006830 11 1 0 -1.874832 -0.046653 -1.142172 12 1 0 -1.208967 2.247004 -0.097838 13 1 0 -2.383424 0.189762 0.537871 14 1 0 -0.630154 -1.226794 1.410976 15 1 0 1.228039 -2.120855 -0.035392 16 1 0 1.838740 -0.093645 1.167868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7086867 4.5384957 2.5438577 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4255609149 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000250 -0.000042 -0.000437 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.616736640737E-02 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 0.9997 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 -0.000185647 -0.000568738 0.000238829 2 6 0.000847660 0.001368129 0.000152411 3 6 -0.001329593 0.000132260 -0.001108510 4 6 -0.000324634 -0.001299479 0.001284569 5 6 0.001118642 0.000301437 -0.000645921 6 6 -0.000480644 0.000241155 0.000119531 7 1 -0.000003206 -0.000164244 -0.000119767 8 1 0.000088946 -0.000032590 0.000110261 9 1 0.000117241 -0.000033241 0.000039893 10 1 0.000131000 -0.000009178 -0.000116032 11 1 -0.000020836 0.000010126 0.000170195 12 1 -0.000100777 -0.000010625 -0.000053088 13 1 -0.000010785 0.000197996 0.000028481 14 1 -0.000009809 -0.000035788 -0.000052950 15 1 0.000028083 0.000096216 0.000053710 16 1 0.000134358 -0.000193437 -0.000101613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368129 RMS 0.000496339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463119 RMS 0.000262961 Search for a local minimum. Step number 10 out of a maximum of 99 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 6 7 8 9 10 DE= -8.72D-06 DEPred=-6.05D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 4.0363D+00 1.0019D-01 Trust test= 1.44D+00 RLast= 3.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00312 0.00712 0.01849 0.01966 Eigenvalues --- 0.03176 0.03206 0.03390 0.03628 0.03680 Eigenvalues --- 0.03818 0.04440 0.04997 0.08810 0.10013 Eigenvalues --- 0.10102 0.10457 0.10529 0.10653 0.10920 Eigenvalues --- 0.11194 0.12355 0.13540 0.14582 0.15045 Eigenvalues --- 0.16813 0.26105 0.26467 0.28484 0.29084 Eigenvalues --- 0.29129 0.29158 0.29233 0.30468 0.30924 Eigenvalues --- 0.31395 0.43756 0.60970 0.65572 0.70401 Eigenvalues --- 0.91713 1.12221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.51241745D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.01756 -2.53494 0.19108 0.23739 0.08891 Iteration 1 RMS(Cart)= 0.00738500 RMS(Int)= 0.00002886 Iteration 2 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83436 0.00045 -0.00076 0.00038 -0.00038 2.83398 R2 2.52555 0.00060 0.00026 0.00071 0.00097 2.52652 R3 2.05669 0.00015 0.00058 -0.00024 0.00034 2.05703 R4 2.90880 -0.00116 -0.00224 -0.00086 -0.00310 2.90571 R5 2.09236 0.00012 0.00123 -0.00022 0.00101 2.09337 R6 2.09796 0.00017 0.00090 -0.00026 0.00063 2.09860 R7 2.90488 -0.00146 -0.00107 -0.00107 -0.00213 2.90275 R8 2.09107 0.00004 0.00068 0.00002 0.00070 2.09177 R9 2.08668 0.00001 0.00085 -0.00006 0.00078 2.08746 R10 2.90827 -0.00084 -0.00068 -0.00051 -0.00119 2.90708 R11 2.08711 0.00002 0.00061 -0.00017 0.00044 2.08755 R12 2.09070 0.00005 0.00081 -0.00002 0.00079 2.09149 R13 2.83463 0.00041 0.00023 0.00057 0.00080 2.83544 R14 2.09750 0.00016 0.00075 -0.00007 0.00068 2.09818 R15 2.09355 0.00012 0.00056 -0.00039 0.00017 2.09371 R16 2.05713 0.00010 0.00012 -0.00023 -0.00010 2.05703 A1 2.15359 -0.00037 0.00052 -0.00008 0.00043 2.15403 A2 2.00712 0.00010 -0.00033 -0.00029 -0.00062 2.00650 A3 2.12240 0.00027 -0.00019 0.00036 0.00017 2.12256 A4 1.96069 0.00014 0.00257 -0.00037 0.00220 1.96289 A5 1.92286 0.00002 -0.00059 -0.00011 -0.00070 1.92216 A6 1.89534 -0.00003 0.00042 -0.00035 0.00006 1.89539 A7 1.91588 -0.00011 -0.00159 0.00035 -0.00124 1.91464 A8 1.91479 0.00001 0.00083 0.00040 0.00123 1.91602 A9 1.85095 -0.00002 -0.00186 0.00012 -0.00175 1.84920 A10 1.93271 0.00029 0.00092 0.00073 0.00167 1.93438 A11 1.91181 -0.00002 0.00066 0.00005 0.00070 1.91251 A12 1.92092 -0.00010 0.00030 -0.00032 -0.00003 1.92089 A13 1.91224 -0.00007 -0.00011 0.00020 0.00008 1.91232 A14 1.92527 -0.00011 0.00030 -0.00039 -0.00009 1.92518 A15 1.85946 0.00000 -0.00219 -0.00031 -0.00250 1.85696 A16 1.93412 0.00045 -0.00056 0.00054 -0.00003 1.93409 A17 1.92400 -0.00018 0.00015 0.00021 0.00037 1.92437 A18 1.91348 -0.00015 0.00082 -0.00069 0.00014 1.91362 A19 1.91932 -0.00009 0.00096 0.00015 0.00112 1.92044 A20 1.91305 -0.00010 0.00067 -0.00062 0.00004 1.91309 A21 1.85837 0.00004 -0.00209 0.00039 -0.00170 1.85666 A22 1.96659 -0.00001 -0.00190 -0.00016 -0.00208 1.96451 A23 1.91592 -0.00002 0.00139 -0.00070 0.00069 1.91661 A24 1.91274 0.00000 0.00038 0.00062 0.00102 1.91375 A25 1.89686 -0.00006 0.00063 -0.00099 -0.00035 1.89651 A26 1.91805 0.00011 0.00106 0.00064 0.00169 1.91974 A27 1.85000 -0.00003 -0.00153 0.00063 -0.00091 1.84909 A28 2.15594 -0.00036 -0.00127 -0.00009 -0.00138 2.15456 A29 2.12268 0.00017 0.00094 -0.00045 0.00050 2.12318 A30 2.00445 0.00020 0.00030 0.00057 0.00088 2.00533 D1 0.29325 0.00004 -0.01000 0.00043 -0.00957 0.28368 D2 2.43518 0.00001 -0.01068 0.00054 -0.01014 2.42504 D3 -1.82785 -0.00003 -0.01300 0.00042 -0.01258 -1.84044 D4 -2.86137 -0.00005 -0.01012 -0.00129 -0.01140 -2.87277 D5 -0.71944 -0.00009 -0.01079 -0.00118 -0.01197 -0.73141 D6 1.30072 -0.00013 -0.01311 -0.00130 -0.01442 1.28630 D7 -0.02438 -0.00013 -0.00138 -0.00031 -0.00169 -0.02607 D8 3.13517 -0.00013 -0.00001 -0.00178 -0.00181 3.13336 D9 3.13107 -0.00003 -0.00126 0.00153 0.00027 3.13134 D10 0.00743 -0.00003 0.00011 0.00005 0.00015 0.00758 D11 -0.78772 0.00000 0.01024 -0.00014 0.01010 -0.77762 D12 1.32323 0.00009 0.01112 0.00062 0.01174 1.33497 D13 -2.92109 0.00001 0.00903 0.00008 0.00910 -2.91198 D14 -2.93358 -0.00003 0.01036 0.00001 0.01037 -2.92321 D15 -0.82262 0.00005 0.01124 0.00076 0.01201 -0.81062 D16 1.21624 -0.00002 0.00915 0.00022 0.00937 1.22562 D17 1.32223 0.00006 0.01305 -0.00056 0.01249 1.33472 D18 -2.85000 0.00014 0.01393 0.00019 0.01413 -2.83587 D19 -0.81114 0.00007 0.01184 -0.00034 0.01150 -0.79964 D20 1.03611 0.00010 -0.00010 -0.00021 -0.00031 1.03580 D21 -3.11818 0.00017 0.00085 0.00049 0.00133 -3.11685 D22 -1.07785 0.00003 -0.00111 0.00068 -0.00044 -1.07829 D23 -1.07459 -0.00001 -0.00144 -0.00087 -0.00232 -1.07691 D24 1.05430 0.00006 -0.00049 -0.00018 -0.00067 1.05363 D25 3.09463 -0.00008 -0.00245 0.00001 -0.00245 3.09218 D26 -3.11626 0.00010 0.00110 -0.00038 0.00072 -3.11553 D27 -0.98736 0.00017 0.00206 0.00031 0.00237 -0.98500 D28 1.05297 0.00003 0.00009 0.00050 0.00059 1.05356 D29 -0.75763 0.00006 -0.01066 0.00098 -0.00969 -0.76733 D30 1.35900 -0.00003 -0.01015 -0.00089 -0.01106 1.34794 D31 -2.89911 -0.00008 -0.01098 -0.00018 -0.01117 -2.91028 D32 -2.88926 0.00004 -0.01114 0.00025 -0.01089 -2.90015 D33 -0.77263 -0.00005 -0.01063 -0.00162 -0.01226 -0.78489 D34 1.25244 -0.00009 -0.01147 -0.00090 -0.01237 1.24007 D35 1.35659 0.00010 -0.00956 0.00006 -0.00951 1.34708 D36 -2.80997 0.00001 -0.00905 -0.00182 -0.01087 -2.82084 D37 -0.78490 -0.00003 -0.00988 -0.00110 -0.01098 -0.79588 D38 0.26216 -0.00006 0.01199 -0.00056 0.01141 0.27357 D39 -2.89628 -0.00007 0.01071 0.00081 0.01151 -2.88476 D40 -1.86528 0.00000 0.01103 0.00112 0.01215 -1.85313 D41 1.25947 0.00000 0.00975 0.00250 0.01225 1.27172 D42 2.40067 0.00001 0.01193 0.00058 0.01250 2.41317 D43 -0.75777 0.00001 0.01065 0.00196 0.01261 -0.74517 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.025630 0.001800 NO RMS Displacement 0.007386 0.001200 NO Predicted change in Energy=-4.926345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675381 0.083308 -0.054015 2 6 0 0.819857 0.007485 -0.140889 3 6 0 1.501110 1.312743 0.302409 4 6 0 0.789094 2.532796 -0.300923 5 6 0 -0.685512 2.576156 0.135201 6 6 0 -1.349245 1.232894 0.054898 7 1 0 -1.187517 -0.876094 -0.100601 8 1 0 1.195043 -0.836138 0.471219 9 1 0 1.485157 1.382899 1.406985 10 1 0 1.301077 3.463357 0.002810 11 1 0 -0.758435 2.946624 1.179339 12 1 0 -2.436243 1.254929 0.108327 13 1 0 -1.236640 3.308811 -0.486904 14 1 0 0.848768 2.489919 -1.405252 15 1 0 2.565158 1.304437 0.005831 16 1 0 1.102315 -0.226666 -1.189063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499677 0.000000 3 C 2.525007 1.537634 0.000000 4 C 2.864549 2.530564 1.536068 0.000000 5 C 2.500039 2.990056 2.530906 1.538359 0.000000 6 C 1.336975 2.498993 2.862195 2.527618 1.500448 7 H 1.088534 2.193601 3.490292 3.945586 3.496519 8 H 2.149357 1.107764 2.177123 3.480045 3.910645 9 H 2.913997 2.174926 1.106917 2.173411 2.784439 10 H 3.915909 3.492173 2.180576 1.104682 2.179721 11 H 3.118756 3.587834 2.923032 2.181118 1.110309 12 H 2.121246 3.495770 3.942557 3.493312 2.193496 13 H 3.302465 3.904825 3.478875 2.177243 1.107944 14 H 3.152879 2.786023 2.174258 1.106771 2.175878 15 H 3.463499 2.179378 1.104639 2.181139 3.492973 16 H 2.131811 1.110530 2.180208 2.915738 3.578521 6 7 8 9 10 6 C 0.000000 7 H 2.120888 0.000000 8 H 3.305695 2.450544 0.000000 9 H 3.143959 3.810387 2.425685 0.000000 10 H 3.464373 5.003461 4.326235 2.516724 0.000000 11 H 2.133142 4.054076 4.315878 2.744224 2.427513 12 H 1.088533 2.478755 4.206006 4.132828 4.342332 13 H 2.148409 4.202984 4.900172 3.834597 2.589152 14 H 2.922911 4.144708 3.834541 3.088553 1.770537 15 H 3.915364 4.341498 2.583769 1.770816 2.501769 16 H 3.112539 2.617219 1.771042 3.078430 3.882825 11 12 13 14 15 11 H 0.000000 12 H 2.612267 0.000000 13 H 1.770938 2.451893 0.000000 14 H 3.077627 3.821965 2.421337 0.000000 15 H 3.888467 5.002696 4.325965 2.518436 0.000000 16 H 4.375099 4.049658 4.296898 2.736943 2.431452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.673921 1.303306 0.043198 2 6 0 1.490500 0.047602 0.116937 3 6 0 0.695893 -1.196171 -0.314275 4 6 0 -0.707080 -1.192026 0.311149 5 6 0 -1.490712 0.062197 -0.112400 6 6 0 -0.660139 1.309964 -0.044791 7 1 0 1.247885 2.227449 0.081026 8 1 0 2.398817 0.146144 -0.509475 9 1 0 0.609871 -1.217253 -1.417643 10 1 0 -1.260205 -2.101506 0.015819 11 1 0 -1.864150 -0.060187 -1.150838 12 1 0 -1.224994 2.239415 -0.089117 13 1 0 -2.391078 0.171520 0.523940 14 1 0 -0.622742 -1.222448 1.414283 15 1 0 1.241181 -2.112714 -0.026460 16 1 0 1.851120 -0.079657 1.159547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108564 4.5395607 2.5444486 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4333894071 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000502 -0.000022 -0.003272 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618059186127E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9997 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 -0.000683250 -0.000057699 0.000159700 2 6 0.000752081 0.000352058 -0.000016647 3 6 -0.000446413 0.000437905 -0.000496935 4 6 -0.000210411 -0.000629543 0.000747045 5 6 0.000688453 0.000181665 -0.000452363 6 6 -0.000088594 -0.000074031 0.000085256 7 1 -0.000005170 -0.000049288 -0.000064144 8 1 -0.000023417 -0.000014629 0.000033877 9 1 0.000013323 -0.000046303 -0.000024798 10 1 0.000032696 -0.000053540 -0.000048081 11 1 0.000018808 -0.000045561 0.000030518 12 1 -0.000028251 -0.000017820 -0.000020801 13 1 0.000027320 0.000037613 0.000023806 14 1 -0.000065859 -0.000059756 0.000050700 15 1 -0.000035941 0.000100610 0.000014612 16 1 0.000054626 -0.000061682 -0.000021745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752081 RMS 0.000274205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860894 RMS 0.000147729 Search for a local minimum. Step number 11 out of a maximum of 99 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 6 7 8 9 10 11 DE= -1.32D-05 DEPred=-4.93D-06 R= 2.68D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 4.0363D+00 1.9062D-01 Trust test= 2.68D+00 RLast= 6.35D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00308 0.00729 0.01857 0.01967 Eigenvalues --- 0.03134 0.03210 0.03329 0.03654 0.03699 Eigenvalues --- 0.03754 0.04309 0.05112 0.08962 0.09979 Eigenvalues --- 0.10107 0.10474 0.10497 0.10793 0.10921 Eigenvalues --- 0.11228 0.12071 0.13537 0.14500 0.15020 Eigenvalues --- 0.16822 0.25755 0.26926 0.28158 0.29084 Eigenvalues --- 0.29129 0.29159 0.29232 0.29875 0.31127 Eigenvalues --- 0.31390 0.43943 0.60740 0.63739 0.69799 Eigenvalues --- 0.73427 1.06085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.70547300D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99743 -1.86300 0.63677 0.27048 -0.04168 Iteration 1 RMS(Cart)= 0.00429435 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83398 0.00062 0.00195 0.00018 0.00212 2.83610 R2 2.52652 -0.00001 0.00034 -0.00031 0.00003 2.52655 R3 2.05703 0.00005 -0.00005 0.00002 -0.00003 2.05700 R4 2.90571 -0.00026 -0.00140 0.00034 -0.00106 2.90464 R5 2.09337 0.00002 0.00042 -0.00015 0.00027 2.09364 R6 2.09860 0.00005 0.00009 -0.00014 -0.00005 2.09855 R7 2.90275 -0.00086 -0.00205 -0.00024 -0.00229 2.90046 R8 2.09177 -0.00003 0.00038 -0.00014 0.00024 2.09201 R9 2.08746 -0.00004 0.00032 -0.00010 0.00022 2.08769 R10 2.90708 -0.00062 -0.00135 -0.00038 -0.00173 2.90535 R11 2.08755 -0.00004 0.00017 -0.00007 0.00010 2.08765 R12 2.09149 -0.00005 0.00062 -0.00015 0.00046 2.09196 R13 2.83544 0.00019 0.00085 -0.00010 0.00076 2.83620 R14 2.09818 0.00001 0.00045 -0.00015 0.00031 2.09849 R15 2.09371 0.00000 -0.00003 -0.00008 -0.00011 2.09360 R16 2.05703 0.00003 -0.00014 0.00010 -0.00003 2.05700 A1 2.15403 -0.00023 -0.00008 -0.00001 -0.00009 2.15394 A2 2.00650 0.00009 -0.00072 0.00004 -0.00069 2.00581 A3 2.12256 0.00014 0.00080 -0.00003 0.00076 2.12332 A4 1.96289 -0.00001 0.00098 0.00000 0.00097 1.96386 A5 1.92216 0.00000 -0.00131 -0.00028 -0.00159 1.92057 A6 1.89539 0.00000 0.00038 -0.00015 0.00024 1.89563 A7 1.91464 0.00001 -0.00039 0.00023 -0.00015 1.91448 A8 1.91602 0.00001 0.00072 0.00003 0.00075 1.91677 A9 1.84920 -0.00001 -0.00045 0.00018 -0.00028 1.84892 A10 1.93438 0.00010 0.00099 -0.00021 0.00078 1.93516 A11 1.91251 -0.00003 -0.00025 -0.00017 -0.00042 1.91209 A12 1.92089 0.00001 0.00052 0.00003 0.00054 1.92143 A13 1.91232 -0.00002 0.00023 0.00039 0.00062 1.91294 A14 1.92518 -0.00007 -0.00037 -0.00019 -0.00057 1.92462 A15 1.85696 0.00001 -0.00120 0.00018 -0.00102 1.85594 A16 1.93409 0.00026 0.00134 -0.00049 0.00086 1.93496 A17 1.92437 -0.00011 0.00009 0.00012 0.00020 1.92457 A18 1.91362 -0.00007 -0.00079 0.00033 -0.00046 1.91316 A19 1.92044 -0.00005 0.00111 -0.00008 0.00103 1.92148 A20 1.91309 -0.00009 -0.00122 0.00016 -0.00107 1.91202 A21 1.85666 0.00005 -0.00064 -0.00001 -0.00065 1.85601 A22 1.96451 0.00011 -0.00069 -0.00029 -0.00096 1.96355 A23 1.91661 -0.00007 0.00039 -0.00002 0.00037 1.91698 A24 1.91375 -0.00001 0.00062 0.00011 0.00072 1.91447 A25 1.89651 -0.00006 -0.00110 0.00024 -0.00086 1.89565 A26 1.91974 0.00000 0.00093 -0.00006 0.00086 1.92060 A27 1.84909 0.00002 -0.00014 0.00004 -0.00009 1.84900 A28 2.15456 -0.00014 -0.00062 -0.00012 -0.00073 2.15383 A29 2.12318 0.00005 0.00003 0.00025 0.00027 2.12345 A30 2.00533 0.00009 0.00060 -0.00013 0.00046 2.00579 D1 0.28368 0.00003 -0.00529 -0.00086 -0.00614 0.27754 D2 2.42504 0.00003 -0.00605 -0.00076 -0.00682 2.41822 D3 -1.84044 0.00002 -0.00710 -0.00079 -0.00789 -1.84832 D4 -2.87277 -0.00004 -0.00590 -0.00127 -0.00717 -2.87994 D5 -0.73141 -0.00003 -0.00667 -0.00117 -0.00784 -0.73925 D6 1.28630 -0.00004 -0.00771 -0.00120 -0.00891 1.27739 D7 -0.02607 -0.00006 0.00103 -0.00067 0.00037 -0.02571 D8 3.13336 -0.00008 0.00032 -0.00058 -0.00026 3.13310 D9 3.13134 0.00001 0.00170 -0.00023 0.00147 3.13281 D10 0.00758 -0.00001 0.00098 -0.00014 0.00084 0.00843 D11 -0.77762 0.00002 0.00557 0.00059 0.00616 -0.77146 D12 1.33497 0.00004 0.00633 0.00083 0.00716 1.34213 D13 -2.91198 0.00004 0.00503 0.00096 0.00599 -2.90599 D14 -2.92321 0.00002 0.00686 0.00079 0.00764 -2.91557 D15 -0.81062 0.00004 0.00762 0.00102 0.00864 -0.80198 D16 1.22562 0.00003 0.00631 0.00116 0.00747 1.23309 D17 1.33472 0.00003 0.00721 0.00042 0.00764 1.34235 D18 -2.83587 0.00004 0.00797 0.00066 0.00863 -2.82724 D19 -0.79964 0.00004 0.00667 0.00079 0.00746 -0.79218 D20 1.03580 0.00002 -0.00135 0.00105 -0.00029 1.03550 D21 -3.11685 0.00005 0.00102 0.00071 0.00173 -3.11512 D22 -1.07829 0.00001 -0.00017 0.00096 0.00079 -1.07751 D23 -1.07691 0.00001 -0.00182 0.00115 -0.00068 -1.07759 D24 1.05363 0.00004 0.00055 0.00080 0.00135 1.05498 D25 3.09218 0.00000 -0.00064 0.00105 0.00040 3.09259 D26 -3.11553 0.00005 -0.00028 0.00081 0.00053 -3.11500 D27 -0.98500 0.00008 0.00209 0.00047 0.00256 -0.98244 D28 1.05356 0.00004 0.00090 0.00071 0.00161 1.05517 D29 -0.76733 0.00002 -0.00250 -0.00247 -0.00498 -0.77230 D30 1.34794 -0.00002 -0.00409 -0.00237 -0.00646 1.34148 D31 -2.91028 -0.00005 -0.00367 -0.00227 -0.00594 -2.91622 D32 -2.90015 0.00002 -0.00427 -0.00224 -0.00651 -2.90667 D33 -0.78489 -0.00003 -0.00585 -0.00214 -0.00799 -0.79288 D34 1.24007 -0.00005 -0.00544 -0.00204 -0.00748 1.23259 D35 1.34708 0.00004 -0.00342 -0.00228 -0.00570 1.34138 D36 -2.82084 -0.00001 -0.00501 -0.00218 -0.00718 -2.82802 D37 -0.79588 -0.00003 -0.00459 -0.00207 -0.00666 -0.80254 D38 0.27357 -0.00008 0.00261 0.00234 0.00495 0.27852 D39 -2.88476 -0.00006 0.00328 0.00226 0.00554 -2.87923 D40 -1.85313 -0.00002 0.00334 0.00238 0.00572 -1.84742 D41 1.27172 0.00000 0.00400 0.00230 0.00630 1.27802 D42 2.41317 -0.00002 0.00361 0.00223 0.00583 2.41900 D43 -0.74517 0.00000 0.00427 0.00215 0.00642 -0.73875 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.014924 0.001800 NO RMS Displacement 0.004295 0.001200 NO Predicted change in Energy=-1.482508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676186 0.083802 -0.056319 2 6 0 0.820428 0.007775 -0.138600 3 6 0 1.501313 1.313832 0.300941 4 6 0 0.787833 2.532117 -0.301151 5 6 0 -0.685051 2.576190 0.137494 6 6 0 -1.350064 1.233380 0.052795 7 1 0 -1.187757 -0.875646 -0.107597 8 1 0 1.192386 -0.833376 0.479116 9 1 0 1.488913 1.384597 1.405653 10 1 0 1.301188 3.463199 -0.001157 11 1 0 -0.755828 2.941386 1.183808 12 1 0 -2.437208 1.255947 0.102559 13 1 0 -1.236508 3.312603 -0.479759 14 1 0 0.844200 2.487394 -1.405827 15 1 0 2.564808 1.306634 0.001920 16 1 0 1.106138 -0.232376 -1.184503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500802 0.000000 3 C 2.526285 1.537071 0.000000 4 C 2.863135 2.529780 1.534858 0.000000 5 C 2.499927 2.989891 2.529911 1.537446 0.000000 6 C 1.336991 2.499955 2.863286 2.526381 1.500851 7 H 1.088520 2.194129 3.491678 3.943763 3.496849 8 H 2.149295 1.107908 2.176622 3.478365 3.907251 9 H 2.918404 2.174218 1.107045 2.172901 2.784644 10 H 3.915785 3.491415 2.179700 1.104737 2.179715 11 H 3.116094 3.583214 2.919430 2.180709 1.110473 12 H 2.121405 3.496896 3.943939 3.491773 2.194154 13 H 3.304303 3.907591 3.478541 2.176927 1.107886 14 H 3.148015 2.784769 2.173039 1.107016 2.174473 15 H 3.464499 2.179368 1.104756 2.179748 3.491667 16 H 2.132944 1.110503 2.180245 2.919598 3.583863 6 7 8 9 10 6 C 0.000000 7 H 2.121334 0.000000 8 H 3.304131 2.451754 0.000000 9 H 3.148473 3.816174 2.421941 0.000000 10 H 3.464700 5.003174 4.324703 2.516931 0.000000 11 H 2.132978 4.052657 4.305921 2.740743 2.430585 12 H 1.088516 2.479714 4.204879 4.138723 4.342617 13 H 2.149344 4.205034 4.899807 3.834046 2.586820 14 H 2.918034 4.138150 3.834286 3.088079 1.770347 15 H 3.915888 4.342360 2.586678 1.770338 2.499503 16 H 3.116452 2.614475 1.770951 3.077341 3.885309 11 12 13 14 15 11 H 0.000000 12 H 2.614736 0.000000 13 H 1.770963 2.451655 0.000000 14 H 3.077727 3.815668 2.422378 0.000000 15 H 3.885344 5.003285 4.325035 2.517228 0.000000 16 H 4.375909 4.053015 4.307149 2.741303 2.429789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.665767 1.307636 0.044131 2 6 0 1.490466 0.055691 0.114208 3 6 0 0.702246 -1.193148 -0.312050 4 6 0 -0.699871 -1.194491 0.312334 5 6 0 -1.490649 0.052931 -0.114688 6 6 0 -0.668325 1.306455 -0.043860 7 1 0 1.234739 2.234681 0.085769 8 1 0 2.394244 0.160521 -0.517976 9 1 0 0.617455 -1.219044 -1.415539 10 1 0 -1.247422 -2.108879 0.021600 11 1 0 -1.857925 -0.071698 -1.155229 12 1 0 -1.239072 2.232416 -0.085218 13 1 0 -2.395027 0.155921 0.516902 14 1 0 -0.615269 -1.219694 1.415825 15 1 0 1.251715 -2.106331 -0.021074 16 1 0 1.858762 -0.068339 1.154492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109633 4.5408517 2.5446060 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4382854004 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000322 -0.000048 -0.002899 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618496648278E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9997 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 -0.000042673 0.000024608 0.000013039 2 6 0.000021225 -0.000031618 -0.000000658 3 6 -0.000033790 0.000154033 -0.000065092 4 6 -0.000075694 -0.000082923 0.000145526 5 6 0.000149323 -0.000011060 -0.000092734 6 6 0.000029692 -0.000003726 0.000013285 7 1 0.000002221 0.000002780 -0.000005884 8 1 -0.000013658 -0.000001294 -0.000005225 9 1 -0.000012149 -0.000007015 -0.000010605 10 1 -0.000014604 -0.000012621 -0.000000674 11 1 0.000018592 -0.000010038 -0.000012530 12 1 0.000007183 -0.000006124 -0.000004707 13 1 0.000006868 -0.000011007 0.000006183 14 1 -0.000016985 -0.000013756 0.000017209 15 1 -0.000012130 0.000010841 0.000000889 16 1 -0.000013421 -0.000001081 0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154033 RMS 0.000046124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188266 RMS 0.000028398 Search for a local minimum. Step number 12 out of a maximum of 99 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 6 7 8 9 10 11 12 DE= -4.37D-06 DEPred=-1.48D-06 R= 2.95D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 4.0363D+00 1.1563D-01 Trust test= 2.95D+00 RLast= 3.85D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00306 0.00752 0.01835 0.01967 Eigenvalues --- 0.03144 0.03209 0.03337 0.03640 0.03670 Eigenvalues --- 0.03815 0.04215 0.05166 0.08836 0.09942 Eigenvalues --- 0.10092 0.10208 0.10436 0.10561 0.10921 Eigenvalues --- 0.11081 0.12108 0.13534 0.14359 0.15055 Eigenvalues --- 0.16728 0.25515 0.26868 0.28992 0.29089 Eigenvalues --- 0.29141 0.29192 0.29241 0.29429 0.31350 Eigenvalues --- 0.31407 0.41010 0.46526 0.61181 0.66159 Eigenvalues --- 0.70290 1.02742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.35046914D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13287 -0.16656 -0.02471 0.08704 -0.02864 Iteration 1 RMS(Cart)= 0.00021577 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83610 0.00000 0.00032 -0.00016 0.00016 2.83626 R2 2.52655 -0.00005 -0.00004 0.00004 0.00000 2.52655 R3 2.05700 0.00000 -0.00003 0.00000 -0.00002 2.05698 R4 2.90464 0.00004 0.00002 0.00000 0.00003 2.90467 R5 2.09364 -0.00001 -0.00003 -0.00001 -0.00004 2.09360 R6 2.09855 -0.00001 -0.00005 0.00001 -0.00004 2.09851 R7 2.90046 -0.00015 -0.00020 -0.00016 -0.00036 2.90010 R8 2.09201 -0.00001 -0.00001 0.00001 0.00000 2.09202 R9 2.08769 -0.00001 -0.00001 0.00000 -0.00002 2.08767 R10 2.90535 -0.00019 -0.00017 -0.00017 -0.00034 2.90501 R11 2.08765 -0.00002 -0.00001 0.00001 0.00000 2.08765 R12 2.09196 -0.00002 0.00002 0.00003 0.00004 2.09200 R13 2.83620 -0.00002 0.00007 -0.00002 0.00005 2.83624 R14 2.09849 -0.00002 0.00000 0.00000 0.00001 2.09850 R15 2.09360 -0.00001 -0.00003 0.00001 -0.00003 2.09357 R16 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05697 A1 2.15394 -0.00003 -0.00004 -0.00003 -0.00007 2.15387 A2 2.00581 0.00001 -0.00006 0.00004 -0.00002 2.00579 A3 2.12332 0.00002 0.00010 -0.00001 0.00009 2.12341 A4 1.96386 -0.00002 -0.00001 -0.00005 -0.00006 1.96380 A5 1.92057 0.00000 -0.00015 0.00005 -0.00010 1.92047 A6 1.89563 0.00000 0.00000 -0.00007 -0.00007 1.89556 A7 1.91448 0.00002 0.00007 0.00001 0.00008 1.91456 A8 1.91677 0.00001 0.00003 0.00007 0.00010 1.91687 A9 1.84892 0.00000 0.00007 -0.00001 0.00006 1.84898 A10 1.93516 0.00001 0.00005 0.00004 0.00009 1.93525 A11 1.91209 -0.00001 -0.00009 -0.00009 -0.00018 1.91192 A12 1.92143 0.00001 0.00005 -0.00001 0.00004 1.92147 A13 1.91294 0.00000 0.00008 0.00000 0.00008 1.91302 A14 1.92462 -0.00001 -0.00009 0.00005 -0.00004 1.92458 A15 1.85594 0.00001 0.00000 0.00000 0.00000 1.85594 A16 1.93496 0.00003 0.00015 0.00011 0.00027 1.93522 A17 1.92457 0.00000 0.00001 0.00001 0.00002 1.92459 A18 1.91316 -0.00001 -0.00009 -0.00002 -0.00011 1.91305 A19 1.92148 -0.00001 0.00006 -0.00006 0.00000 1.92148 A20 1.91202 -0.00002 -0.00015 -0.00003 -0.00017 1.91185 A21 1.85601 0.00001 0.00001 -0.00003 -0.00002 1.85600 A22 1.96355 0.00003 -0.00001 0.00014 0.00013 1.96368 A23 1.91698 -0.00003 0.00000 -0.00011 -0.00011 1.91687 A24 1.91447 0.00000 0.00005 0.00005 0.00010 1.91457 A25 1.89565 0.00000 -0.00014 0.00004 -0.00010 1.89555 A26 1.92060 -0.00001 0.00006 -0.00011 -0.00005 1.92055 A27 1.84900 0.00001 0.00005 -0.00003 0.00002 1.84902 A28 2.15383 0.00000 -0.00002 0.00001 0.00000 2.15383 A29 2.12345 0.00000 0.00000 -0.00004 -0.00004 2.12341 A30 2.00579 0.00001 0.00002 0.00003 0.00004 2.00583 D1 0.27754 0.00000 -0.00009 0.00030 0.00021 0.27775 D2 2.41822 0.00001 -0.00012 0.00031 0.00019 2.41841 D3 -1.84832 0.00000 -0.00012 0.00029 0.00017 -1.84816 D4 -2.87994 -0.00001 -0.00022 0.00026 0.00004 -2.87990 D5 -0.73925 0.00000 -0.00026 0.00028 0.00003 -0.73923 D6 1.27739 0.00000 -0.00026 0.00025 0.00000 1.27738 D7 -0.02571 0.00000 -0.00013 0.00018 0.00005 -0.02566 D8 3.13310 -0.00001 -0.00015 0.00001 -0.00014 3.13296 D9 3.13281 0.00000 0.00001 0.00021 0.00023 3.13303 D10 0.00843 0.00000 -0.00001 0.00005 0.00004 0.00847 D11 -0.77146 0.00001 0.00024 -0.00027 -0.00003 -0.77149 D12 1.34213 0.00000 0.00031 -0.00030 0.00001 1.34214 D13 -2.90599 0.00001 0.00029 -0.00036 -0.00007 -2.90606 D14 -2.91557 0.00001 0.00040 -0.00031 0.00008 -2.91548 D15 -0.80198 0.00000 0.00047 -0.00034 0.00013 -0.80185 D16 1.23309 0.00001 0.00044 -0.00040 0.00005 1.23313 D17 1.34235 0.00000 0.00026 -0.00035 -0.00009 1.34227 D18 -2.82724 -0.00001 0.00033 -0.00037 -0.00004 -2.82729 D19 -0.79218 0.00000 0.00030 -0.00043 -0.00013 -0.79230 D20 1.03550 -0.00001 -0.00011 -0.00020 -0.00031 1.03519 D21 -3.11512 -0.00001 0.00007 -0.00019 -0.00012 -3.11524 D22 -1.07751 0.00000 0.00004 -0.00023 -0.00019 -1.07770 D23 -1.07759 0.00000 -0.00008 -0.00012 -0.00020 -1.07779 D24 1.05498 0.00000 0.00010 -0.00011 -0.00001 1.05497 D25 3.09259 0.00001 0.00007 -0.00015 -0.00009 3.09250 D26 -3.11500 0.00000 -0.00008 -0.00015 -0.00023 -3.11523 D27 -0.98244 0.00000 0.00011 -0.00014 -0.00003 -0.98247 D28 1.05517 0.00001 0.00007 -0.00018 -0.00011 1.05506 D29 -0.77230 0.00001 -0.00008 0.00065 0.00057 -0.77173 D30 1.34148 0.00000 -0.00027 0.00072 0.00046 1.34194 D31 -2.91622 0.00000 -0.00018 0.00065 0.00047 -2.91575 D32 -2.90667 0.00000 -0.00023 0.00060 0.00037 -2.90630 D33 -0.79288 0.00000 -0.00042 0.00067 0.00025 -0.79263 D34 1.23259 -0.00001 -0.00033 0.00060 0.00027 1.23287 D35 1.34138 0.00000 -0.00019 0.00068 0.00049 1.34187 D36 -2.82802 0.00000 -0.00038 0.00076 0.00038 -2.82764 D37 -0.80254 0.00000 -0.00029 0.00069 0.00039 -0.80215 D38 0.27852 -0.00002 0.00016 -0.00067 -0.00051 0.27801 D39 -2.87923 -0.00001 0.00018 -0.00051 -0.00033 -2.87956 D40 -1.84742 0.00000 0.00027 -0.00066 -0.00038 -1.84780 D41 1.27802 0.00001 0.00029 -0.00050 -0.00021 1.27781 D42 2.41900 0.00000 0.00026 -0.00059 -0.00032 2.41868 D43 -0.73875 0.00000 0.00028 -0.00043 -0.00015 -0.73890 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000886 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-7.469484D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5371 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1079 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1105 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5349 -DE/DX = -0.0002 ! ! R8 R(3,9) 1.107 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1048 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5374 -DE/DX = -0.0002 ! ! R11 R(4,10) 1.1047 -DE/DX = 0.0 ! ! R12 R(4,14) 1.107 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5009 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1105 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4117 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.9245 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6574 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5208 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.0406 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.6116 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.6917 -DE/DX = 0.0 ! ! A8 A(3,2,16) 109.8226 -DE/DX = 0.0 ! ! A9 A(8,2,16) 105.9356 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8765 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5549 -DE/DX = 0.0 ! ! A12 A(2,3,15) 110.0899 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.6034 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.2724 -DE/DX = 0.0 ! ! A15 A(9,3,15) 106.3376 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.8648 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.2698 -DE/DX = 0.0 ! ! A18 A(3,4,14) 109.6159 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.0925 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.5508 -DE/DX = 0.0 ! ! A21 A(10,4,14) 106.3418 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5032 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.8348 -DE/DX = 0.0 ! ! A24 A(4,5,13) 109.6911 -DE/DX = 0.0 ! ! A25 A(6,5,11) 108.6127 -DE/DX = 0.0 ! ! A26 A(6,5,13) 110.0424 -DE/DX = 0.0 ! ! A27 A(11,5,13) 105.9401 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4055 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.6647 -DE/DX = 0.0 ! ! A30 A(5,6,12) 114.9232 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.9016 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 138.5538 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -105.9011 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -165.0083 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -42.3562 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 73.1889 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.4729 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.5135 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.4966 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.4829 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -44.2015 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 76.8982 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -166.5012 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -167.0496 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.9499 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 70.6506 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 76.9113 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -161.989 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -45.3885 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 59.33 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -178.4831 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -61.7367 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -61.7411 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 60.4458 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 177.1922 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -178.4766 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -56.2897 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 60.4567 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -44.2496 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 76.8613 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -167.0873 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -166.5398 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -45.4288 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 70.6225 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 76.8555 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -162.0335 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) -45.9822 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 15.9582 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -164.9676 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -105.8493 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 73.2249 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 138.5985 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -42.3272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676186 0.083802 -0.056319 2 6 0 0.820428 0.007775 -0.138600 3 6 0 1.501313 1.313832 0.300941 4 6 0 0.787833 2.532117 -0.301151 5 6 0 -0.685051 2.576190 0.137494 6 6 0 -1.350064 1.233380 0.052795 7 1 0 -1.187757 -0.875646 -0.107597 8 1 0 1.192386 -0.833376 0.479116 9 1 0 1.488913 1.384597 1.405653 10 1 0 1.301188 3.463199 -0.001157 11 1 0 -0.755828 2.941386 1.183808 12 1 0 -2.437208 1.255947 0.102559 13 1 0 -1.236508 3.312603 -0.479759 14 1 0 0.844200 2.487394 -1.405827 15 1 0 2.564808 1.306634 0.001920 16 1 0 1.106138 -0.232376 -1.184503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500802 0.000000 3 C 2.526285 1.537071 0.000000 4 C 2.863135 2.529780 1.534858 0.000000 5 C 2.499927 2.989891 2.529911 1.537446 0.000000 6 C 1.336991 2.499955 2.863286 2.526381 1.500851 7 H 1.088520 2.194129 3.491678 3.943763 3.496849 8 H 2.149295 1.107908 2.176622 3.478365 3.907251 9 H 2.918404 2.174218 1.107045 2.172901 2.784644 10 H 3.915785 3.491415 2.179700 1.104737 2.179715 11 H 3.116094 3.583214 2.919430 2.180709 1.110473 12 H 2.121405 3.496896 3.943939 3.491773 2.194154 13 H 3.304303 3.907591 3.478541 2.176927 1.107886 14 H 3.148015 2.784769 2.173039 1.107016 2.174473 15 H 3.464499 2.179368 1.104756 2.179748 3.491667 16 H 2.132944 1.110503 2.180245 2.919598 3.583863 6 7 8 9 10 6 C 0.000000 7 H 2.121334 0.000000 8 H 3.304131 2.451754 0.000000 9 H 3.148473 3.816174 2.421941 0.000000 10 H 3.464700 5.003174 4.324703 2.516931 0.000000 11 H 2.132978 4.052657 4.305921 2.740743 2.430585 12 H 1.088516 2.479714 4.204879 4.138723 4.342617 13 H 2.149344 4.205034 4.899807 3.834046 2.586820 14 H 2.918034 4.138150 3.834286 3.088079 1.770347 15 H 3.915888 4.342360 2.586678 1.770338 2.499503 16 H 3.116452 2.614475 1.770951 3.077341 3.885309 11 12 13 14 15 11 H 0.000000 12 H 2.614736 0.000000 13 H 1.770963 2.451655 0.000000 14 H 3.077727 3.815668 2.422378 0.000000 15 H 3.885344 5.003285 4.325035 2.517228 0.000000 16 H 4.375909 4.053015 4.307149 2.741303 2.429789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.665767 1.307636 0.044131 2 6 0 1.490466 0.055691 0.114208 3 6 0 0.702246 -1.193148 -0.312050 4 6 0 -0.699871 -1.194491 0.312334 5 6 0 -1.490649 0.052931 -0.114688 6 6 0 -0.668325 1.306455 -0.043860 7 1 0 1.234739 2.234681 0.085769 8 1 0 2.394244 0.160521 -0.517976 9 1 0 0.617455 -1.219044 -1.415539 10 1 0 -1.247422 -2.108879 0.021600 11 1 0 -1.857925 -0.071698 -1.155229 12 1 0 -1.239072 2.232416 -0.085218 13 1 0 -2.395027 0.155921 0.516902 14 1 0 -0.615269 -1.219694 1.415825 15 1 0 1.251715 -2.106331 -0.021074 16 1 0 1.858762 -0.068339 1.154492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109633 4.5408517 2.5446060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07412 -0.94990 -0.94368 -0.78953 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61392 -0.55263 -0.52875 -0.50812 Alpha occ. eigenvalues -- -0.48654 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05573 0.15170 0.15374 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24169 Alpha virt. eigenvalues -- 0.24413 0.24681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156614 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256197 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245279 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245216 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256185 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156653 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867979 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867457 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867563 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877987 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860941 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867972 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867480 0.000000 0.000000 0.000000 14 H 0.000000 0.867568 0.000000 0.000000 15 H 0.000000 0.000000 0.877971 0.000000 16 H 0.000000 0.000000 0.000000 0.860937 Mulliken charges: 1 1 C -0.156614 2 C -0.256197 3 C -0.245279 4 C -0.245216 5 C -0.256185 6 C -0.156653 7 H 0.132021 8 H 0.132543 9 H 0.132437 10 H 0.122013 11 H 0.139059 12 H 0.132028 13 H 0.132520 14 H 0.132432 15 H 0.122029 16 H 0.139063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024593 2 C 0.015408 3 C 0.009187 4 C 0.009229 5 C 0.015394 6 C -0.024625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.3719 Z= -0.0003 Tot= 0.3719 N-N= 1.464382854004D+02 E-N=-2.509522424150D+02 KE=-2.116745519692D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|CP2215|24-Mar-2018| 0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.6761864629,0.0838024657,-0.05631 93086|C,0.8204280403,0.0077749758,-0.1385996438|C,1.5013134888,1.31383 22529,0.3009411562|C,0.7878325714,2.5321171827,-0.3011511782|C,-0.6850 513668,2.5761895704,0.1374941816|C,-1.3500642066,1.2333797263,0.052794 6513|H,-1.1877568789,-0.8756461508,-0.1075967406|H,1.1923857686,-0.833 3755969,0.4791159971|H,1.4889126894,1.3845965255,1.4056528774|H,1.3011 881202,3.4631990965,-0.0011572657|H,-0.7558277142,2.9413864565,1.18380 78167|H,-2.4372076066,1.2559468431,0.1025589451|H,-1.2365077516,3.3126 032946,-0.4797594371|H,0.8442002306,2.487393566,-1.4058265119|H,2.5648 082736,1.3066341581,0.0019198105|H,1.1061377846,-0.2323761063,-1.18450 34301||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=5.848e-009 |RMSF=4.612e-005|Dipole=0.126333,0.0738358,0.0002211|PG=C01 [X(C6H10)] ||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 23:07:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6761864629,0.0838024657,-0.0563193086 C,0,0.8204280403,0.0077749758,-0.1385996438 C,0,1.5013134888,1.3138322529,0.3009411562 C,0,0.7878325714,2.5321171827,-0.3011511782 C,0,-0.6850513668,2.5761895704,0.1374941816 C,0,-1.3500642066,1.2333797263,0.0527946513 H,0,-1.1877568789,-0.8756461508,-0.1075967406 H,0,1.1923857686,-0.8333755969,0.4791159971 H,0,1.4889126894,1.3845965255,1.4056528774 H,0,1.3011881202,3.4631990965,-0.0011572657 H,0,-0.7558277142,2.9413864565,1.1838078167 H,0,-2.4372076066,1.2559468431,0.1025589451 H,0,-1.2365077516,3.3126032946,-0.4797594371 H,0,0.8442002306,2.487393566,-1.4058265119 H,0,2.5648082736,1.3066341581,0.0019198105 H,0,1.1061377846,-0.2323761063,-1.1845034301 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.337 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1079 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1105 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5349 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.107 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.1048 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5374 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1047 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.107 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5009 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1105 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4117 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.9245 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6574 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.5208 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.0406 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.6116 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.6917 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 109.8226 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 105.9356 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.8765 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5549 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 110.0899 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.6034 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 110.2724 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 106.3376 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.8648 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.2698 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 109.6159 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.0925 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 109.5508 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 106.3418 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.5032 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 109.8348 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 109.6911 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 108.6127 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 110.0424 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 105.9401 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4055 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.6647 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 114.9232 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 15.9016 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 138.5538 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -105.9011 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -165.0083 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -42.3562 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 73.1889 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.4729 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.5135 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.4966 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.4829 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -44.2015 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 76.8982 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -166.5012 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -167.0496 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.9499 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 70.6506 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 76.9113 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -161.989 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,15) -45.3885 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 59.33 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -178.4831 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -61.7367 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -61.7411 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 60.4458 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 177.1922 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) -178.4766 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -56.2897 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 60.4567 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -44.2496 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 76.8613 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -167.0873 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -166.5398 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -45.4288 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 70.6225 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 76.8555 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) -162.0335 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,13) -45.9822 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 15.9582 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) -164.9676 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -105.8493 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) 73.2249 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 138.5985 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) -42.3272 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676186 0.083802 -0.056319 2 6 0 0.820428 0.007775 -0.138600 3 6 0 1.501313 1.313832 0.300941 4 6 0 0.787833 2.532117 -0.301151 5 6 0 -0.685051 2.576190 0.137494 6 6 0 -1.350064 1.233380 0.052795 7 1 0 -1.187757 -0.875646 -0.107597 8 1 0 1.192386 -0.833376 0.479116 9 1 0 1.488913 1.384597 1.405653 10 1 0 1.301188 3.463199 -0.001157 11 1 0 -0.755828 2.941386 1.183808 12 1 0 -2.437208 1.255947 0.102559 13 1 0 -1.236508 3.312603 -0.479759 14 1 0 0.844200 2.487394 -1.405827 15 1 0 2.564808 1.306634 0.001920 16 1 0 1.106138 -0.232376 -1.184503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500802 0.000000 3 C 2.526285 1.537071 0.000000 4 C 2.863135 2.529780 1.534858 0.000000 5 C 2.499927 2.989891 2.529911 1.537446 0.000000 6 C 1.336991 2.499955 2.863286 2.526381 1.500851 7 H 1.088520 2.194129 3.491678 3.943763 3.496849 8 H 2.149295 1.107908 2.176622 3.478365 3.907251 9 H 2.918404 2.174218 1.107045 2.172901 2.784644 10 H 3.915785 3.491415 2.179700 1.104737 2.179715 11 H 3.116094 3.583214 2.919430 2.180709 1.110473 12 H 2.121405 3.496896 3.943939 3.491773 2.194154 13 H 3.304303 3.907591 3.478541 2.176927 1.107886 14 H 3.148015 2.784769 2.173039 1.107016 2.174473 15 H 3.464499 2.179368 1.104756 2.179748 3.491667 16 H 2.132944 1.110503 2.180245 2.919598 3.583863 6 7 8 9 10 6 C 0.000000 7 H 2.121334 0.000000 8 H 3.304131 2.451754 0.000000 9 H 3.148473 3.816174 2.421941 0.000000 10 H 3.464700 5.003174 4.324703 2.516931 0.000000 11 H 2.132978 4.052657 4.305921 2.740743 2.430585 12 H 1.088516 2.479714 4.204879 4.138723 4.342617 13 H 2.149344 4.205034 4.899807 3.834046 2.586820 14 H 2.918034 4.138150 3.834286 3.088079 1.770347 15 H 3.915888 4.342360 2.586678 1.770338 2.499503 16 H 3.116452 2.614475 1.770951 3.077341 3.885309 11 12 13 14 15 11 H 0.000000 12 H 2.614736 0.000000 13 H 1.770963 2.451655 0.000000 14 H 3.077727 3.815668 2.422378 0.000000 15 H 3.885344 5.003285 4.325035 2.517228 0.000000 16 H 4.375909 4.053015 4.307149 2.741303 2.429789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.665767 1.307636 0.044131 2 6 0 1.490466 0.055691 0.114208 3 6 0 0.702246 -1.193148 -0.312050 4 6 0 -0.699871 -1.194491 0.312334 5 6 0 -1.490649 0.052931 -0.114688 6 6 0 -0.668325 1.306455 -0.043860 7 1 0 1.234739 2.234681 0.085769 8 1 0 2.394244 0.160521 -0.517976 9 1 0 0.617455 -1.219044 -1.415539 10 1 0 -1.247422 -2.108879 0.021600 11 1 0 -1.857925 -0.071698 -1.155229 12 1 0 -1.239072 2.232416 -0.085218 13 1 0 -2.395027 0.155921 0.516902 14 1 0 -0.615269 -1.219694 1.415825 15 1 0 1.251715 -2.106331 -0.021074 16 1 0 1.858762 -0.068339 1.154492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109633 4.5408517 2.5446060 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4382854004 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\CP2215_cycloadditionproduct.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618496648320E-02 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.59D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.38D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.71 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07412 -0.94990 -0.94368 -0.78953 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61392 -0.55263 -0.52875 -0.50812 Alpha occ. eigenvalues -- -0.48654 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05573 0.15170 0.15374 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24169 Alpha virt. eigenvalues -- 0.24413 0.24681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156614 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256197 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245279 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245216 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256185 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156653 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867979 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867457 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867563 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877987 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860941 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867972 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867480 0.000000 0.000000 0.000000 14 H 0.000000 0.867568 0.000000 0.000000 15 H 0.000000 0.000000 0.877971 0.000000 16 H 0.000000 0.000000 0.000000 0.860937 Mulliken charges: 1 1 C -0.156614 2 C -0.256197 3 C -0.245279 4 C -0.245216 5 C -0.256185 6 C -0.156653 7 H 0.132021 8 H 0.132543 9 H 0.132437 10 H 0.122013 11 H 0.139059 12 H 0.132028 13 H 0.132520 14 H 0.132432 15 H 0.122029 16 H 0.139063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024593 2 C 0.015408 3 C 0.009187 4 C 0.009229 5 C 0.015394 6 C -0.024625 APT charges: 1 1 C -0.129064 2 C -0.292183 3 C -0.217290 4 C -0.217188 5 C -0.292099 6 C -0.129155 7 H 0.139649 8 H 0.134529 9 H 0.117531 10 H 0.113888 11 H 0.132871 12 H 0.139664 13 H 0.134493 14 H 0.117521 15 H 0.113915 16 H 0.132891 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010585 2 C -0.024763 3 C 0.014156 4 C 0.014220 5 C -0.024736 6 C 0.010509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.3719 Z= -0.0003 Tot= 0.3719 N-N= 1.464382854004D+02 E-N=-2.509522424162D+02 KE=-2.116745519692D+01 Exact polarizability: 59.576 0.015 39.691 2.193 0.001 28.853 Approx polarizability: 42.269 0.011 26.400 1.783 0.001 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0785 -0.0080 -0.0051 5.1120 5.6979 8.5769 Low frequencies --- 119.6724 243.9176 343.4298 Diagonal vibrational polarizability: 3.6203940 1.9669747 6.5485829 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 -- 119.6716 243.9175 343.4298 Red. masses -- 1.7422 1.7375 1.8424 Frc consts -- 0.0147 0.0609 0.1280 IR Inten -- 0.8573 0.2426 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 -0.02 0.18 2 6 0.02 0.01 -0.14 0.01 0.04 -0.05 0.05 0.01 -0.04 3 6 -0.01 -0.04 0.06 0.06 -0.05 0.13 0.01 0.01 0.02 4 6 -0.01 0.04 0.06 -0.06 -0.05 -0.13 -0.01 0.01 -0.02 5 6 0.02 -0.01 -0.14 -0.01 0.04 0.05 -0.05 0.01 0.04 6 6 -0.02 0.00 0.09 0.00 0.02 0.06 0.01 -0.02 -0.18 7 1 -0.03 0.00 0.26 0.00 0.03 -0.13 -0.05 -0.01 0.43 8 1 -0.15 0.05 -0.38 -0.05 0.01 -0.15 -0.13 0.12 -0.29 9 1 -0.02 -0.21 0.06 0.25 -0.32 0.12 0.01 -0.03 0.02 10 1 -0.01 0.00 0.19 -0.04 0.03 -0.44 0.01 0.01 -0.05 11 1 0.30 -0.02 -0.24 -0.12 0.15 0.08 -0.35 -0.07 0.16 12 1 -0.03 0.00 0.26 0.00 0.03 0.13 0.05 -0.01 -0.43 13 1 -0.15 -0.05 -0.38 0.05 0.01 0.16 0.13 0.12 0.29 14 1 -0.02 0.21 0.06 -0.25 -0.32 -0.12 -0.01 -0.03 -0.02 15 1 -0.01 0.00 0.19 0.04 0.03 0.44 -0.01 0.01 0.05 16 1 0.30 0.02 -0.24 0.12 0.15 -0.08 0.35 -0.07 -0.16 4 5 6 A A A Frequencies -- 469.5188 480.0969 672.2499 Red. masses -- 2.7747 4.2418 1.7008 Frc consts -- 0.3604 0.5760 0.4529 IR Inten -- 7.2666 0.2504 43.4743 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 2 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 3 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 4 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 5 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 6 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 7 1 0.03 0.14 -0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 8 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 9 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 10 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 11 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 12 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 13 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 14 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 15 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 16 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 7 8 9 A A A Frequencies -- 764.0148 806.2024 918.5303 Red. masses -- 1.3112 1.3468 2.3137 Frc consts -- 0.4509 0.5157 1.1501 IR Inten -- 31.3092 6.5363 18.4939 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.07 0.00 -0.03 0.02 0.05 0.12 -0.01 2 6 -0.03 0.02 0.03 0.04 0.01 -0.09 -0.12 -0.02 0.01 3 6 -0.01 -0.01 -0.05 0.01 0.04 -0.06 0.09 -0.13 0.04 4 6 -0.01 0.01 -0.05 -0.01 0.04 0.05 0.09 0.13 0.04 5 6 -0.03 -0.02 0.03 -0.04 0.01 0.09 -0.12 0.02 0.01 6 6 0.03 -0.05 0.07 0.00 -0.03 -0.02 0.05 -0.12 -0.01 7 1 0.05 0.07 -0.57 -0.05 -0.01 0.24 0.02 0.12 0.04 8 1 -0.13 0.08 -0.11 0.25 0.03 0.27 -0.23 -0.03 -0.17 9 1 0.15 -0.16 -0.04 0.05 -0.29 -0.03 -0.17 0.21 0.02 10 1 -0.03 -0.04 0.17 0.01 0.11 -0.25 0.10 0.24 -0.44 11 1 0.13 0.11 -0.05 0.33 -0.10 -0.06 0.01 -0.07 -0.03 12 1 0.05 -0.07 -0.57 0.05 -0.01 -0.24 0.02 -0.12 0.04 13 1 -0.13 -0.08 -0.11 -0.25 0.02 -0.27 -0.23 0.03 -0.17 14 1 0.15 0.16 -0.04 -0.05 -0.29 0.03 -0.17 -0.21 0.02 15 1 -0.03 0.04 0.17 -0.01 0.11 0.25 0.10 -0.24 -0.44 16 1 0.13 -0.11 -0.05 -0.33 -0.10 0.06 0.01 0.07 -0.03 10 11 12 A A A Frequencies -- 929.1484 942.4670 960.6102 Red. masses -- 1.6686 1.5031 1.9367 Frc consts -- 0.8487 0.7866 1.0530 IR Inten -- 5.9544 4.4332 0.6096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 0.02 0.01 -0.08 0.00 -0.05 -0.11 2 6 0.08 0.03 -0.03 -0.03 0.00 0.11 -0.09 -0.04 0.01 3 6 0.07 -0.10 0.03 -0.02 0.01 -0.05 -0.07 0.10 0.05 4 6 -0.07 -0.10 -0.03 -0.02 -0.01 -0.05 0.07 0.10 -0.05 5 6 -0.08 0.03 0.03 -0.03 0.00 0.11 0.09 -0.04 -0.01 6 6 -0.01 0.05 0.06 0.02 -0.01 -0.08 0.00 -0.05 0.11 7 1 -0.05 0.06 0.48 0.00 0.00 0.34 0.01 -0.08 0.54 8 1 0.15 -0.03 0.09 -0.22 -0.03 -0.22 -0.15 -0.23 -0.14 9 1 -0.05 0.20 0.02 0.34 0.02 -0.06 0.02 0.07 0.02 10 1 -0.11 -0.14 0.29 -0.13 0.01 0.14 0.15 0.05 -0.12 11 1 0.05 0.20 -0.04 0.32 -0.10 -0.03 -0.02 0.12 0.01 12 1 0.05 0.06 -0.48 0.00 0.00 0.34 -0.01 -0.09 -0.54 13 1 -0.15 -0.03 -0.09 -0.22 0.03 -0.22 0.15 -0.23 0.14 14 1 0.05 0.20 -0.02 0.34 -0.02 -0.06 -0.02 0.07 -0.02 15 1 0.11 -0.14 -0.29 -0.13 -0.01 0.14 -0.15 0.05 0.12 16 1 -0.05 0.20 0.04 0.32 0.10 -0.03 0.02 0.12 -0.01 13 14 15 A A A Frequencies -- 994.9853 1027.8745 1071.6652 Red. masses -- 1.9170 2.1226 2.0046 Frc consts -- 1.1181 1.3213 1.3565 IR Inten -- 15.8044 9.1444 0.9147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 2 6 0.14 0.02 0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 3 6 -0.05 -0.10 -0.02 -0.06 0.01 0.03 -0.02 0.02 0.12 4 6 -0.05 0.10 -0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 5 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 0.05 0.01 0.12 6 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 7 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 8 1 0.15 0.01 0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 9 1 0.04 0.05 -0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 10 1 -0.41 0.30 -0.05 0.36 -0.17 -0.09 0.01 -0.04 0.13 11 1 0.04 -0.03 0.03 -0.04 -0.17 0.01 0.29 0.33 -0.06 12 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 0.02 -0.04 0.21 13 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 14 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 15 1 -0.41 -0.31 -0.05 -0.35 -0.17 0.09 -0.01 -0.04 -0.13 16 1 0.04 0.03 0.03 0.05 -0.17 -0.01 -0.29 0.33 0.06 16 17 18 A A A Frequencies -- 1108.8871 1122.1434 1156.1525 Red. masses -- 1.1196 1.2326 1.1446 Frc consts -- 0.8112 0.9145 0.9014 IR Inten -- 4.2262 1.7882 0.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.01 2 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 -0.03 0.05 -0.03 3 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 -0.01 0.03 4 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 0.01 0.03 5 6 0.02 0.01 0.04 0.04 -0.03 0.05 -0.03 -0.05 -0.03 6 6 0.00 -0.02 -0.05 0.01 0.00 0.01 0.03 0.03 -0.01 7 1 -0.09 0.06 0.11 0.14 -0.10 0.01 0.24 -0.14 0.02 8 1 -0.03 0.35 0.02 -0.02 0.37 0.04 -0.01 0.48 0.07 9 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 0.17 0.19 0.01 10 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 -0.28 0.16 0.02 11 1 0.08 0.46 -0.05 0.09 -0.17 0.04 -0.10 0.05 -0.01 12 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 0.23 0.14 0.02 13 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 -0.01 -0.48 0.07 14 1 -0.26 0.18 0.02 -0.27 0.24 0.01 0.17 -0.19 0.01 15 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 -0.28 -0.16 0.02 16 1 0.09 -0.46 -0.05 -0.09 -0.17 -0.04 -0.10 -0.05 -0.01 19 20 21 A A A Frequencies -- 1168.6789 1184.3110 1193.1914 Red. masses -- 1.2403 1.4396 1.3892 Frc consts -- 0.9981 1.1896 1.1653 IR Inten -- 0.1094 1.4408 0.1869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 0.03 -0.02 0.04 -0.01 2 6 0.01 0.04 0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 3 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 0.03 0.06 0.06 4 6 0.05 -0.04 0.05 -0.08 0.02 0.11 0.03 -0.06 0.06 5 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 6 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 7 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.16 0.11 -0.01 8 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 9 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 10 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 11 1 0.02 0.27 -0.05 -0.07 0.49 -0.04 -0.04 0.46 -0.08 12 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.12 -0.01 13 1 0.03 -0.01 0.04 0.01 -0.16 0.04 0.03 0.17 0.01 14 1 -0.14 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 15 1 -0.42 -0.23 0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 16 1 -0.02 0.26 0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 22 23 24 A A A Frequencies -- 1225.9366 1268.1939 1269.7476 Red. masses -- 1.0646 1.0976 1.1225 Frc consts -- 0.9427 1.0401 1.0663 IR Inten -- 1.0045 58.6611 0.0250 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 3 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 5 6 0.02 0.00 0.01 -0.06 -0.01 -0.02 0.07 0.00 0.02 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.23 0.15 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 8 1 0.01 -0.31 -0.03 0.27 -0.04 0.42 0.25 -0.04 0.40 9 1 0.43 0.20 -0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 10 1 -0.18 0.10 0.02 -0.01 0.03 -0.08 0.07 -0.03 -0.06 11 1 -0.02 -0.23 0.06 0.45 -0.03 -0.18 -0.46 0.04 0.18 12 1 0.23 0.15 0.01 0.03 0.01 0.00 0.06 0.03 0.00 13 1 -0.01 -0.31 0.03 0.26 0.04 0.41 -0.26 -0.04 -0.41 14 1 -0.43 0.20 0.06 0.01 0.06 0.00 0.11 0.03 0.00 15 1 0.18 0.10 -0.02 -0.01 -0.03 -0.07 -0.07 -0.02 0.07 16 1 0.03 -0.23 -0.06 0.46 0.03 -0.19 0.44 0.04 -0.18 25 26 27 A A A Frequencies -- 1283.2828 1289.0224 1293.2738 Red. masses -- 2.0656 1.0996 1.2408 Frc consts -- 2.0042 1.0765 1.2228 IR Inten -- 0.0270 19.3424 8.7215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 2 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 -0.01 0.05 0.00 3 6 0.17 0.08 0.00 -0.03 0.04 0.04 0.00 -0.08 -0.03 4 6 -0.17 0.08 0.00 0.03 0.04 -0.04 0.00 0.08 -0.03 5 6 0.03 -0.10 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.02 0.00 7 1 -0.38 0.26 -0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 8 1 -0.10 -0.09 -0.13 0.04 0.02 0.07 0.03 -0.10 0.04 9 1 -0.33 -0.23 0.05 0.27 -0.41 0.01 -0.16 0.48 -0.02 10 1 0.10 -0.10 0.10 -0.04 -0.10 0.48 0.11 -0.15 0.41 11 1 0.07 0.04 -0.04 -0.07 0.02 0.02 0.06 0.10 -0.04 12 1 0.38 0.26 0.03 -0.02 -0.02 0.00 -0.02 0.00 0.00 13 1 0.10 -0.08 0.13 -0.04 0.02 -0.07 0.03 0.10 0.04 14 1 0.34 -0.24 -0.05 -0.27 -0.41 -0.01 -0.17 -0.47 -0.02 15 1 -0.09 -0.10 -0.10 0.04 -0.10 -0.48 0.11 0.15 0.41 16 1 -0.07 0.03 0.04 0.07 0.02 -0.02 0.06 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1009 1323.8185 1344.7906 Red. masses -- 1.8190 1.2996 1.7425 Frc consts -- 1.8339 1.3419 1.8567 IR Inten -- 11.7112 3.9875 25.2120 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 2 6 0.02 0.14 0.01 0.01 0.07 0.02 -0.02 0.16 0.02 3 6 -0.08 -0.08 0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 4 6 -0.08 0.08 0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 5 6 0.02 -0.14 0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 6 6 0.01 0.05 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 7 1 0.05 -0.06 0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 8 1 0.01 -0.21 -0.05 0.00 -0.32 -0.06 -0.03 -0.39 -0.09 9 1 0.37 -0.06 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 10 1 0.28 -0.04 -0.35 -0.27 0.15 0.04 0.24 -0.19 0.06 11 1 -0.05 0.26 -0.02 0.00 0.24 -0.03 0.02 -0.30 0.03 12 1 0.05 0.06 0.01 0.35 0.22 0.03 -0.20 -0.16 -0.02 13 1 0.01 0.21 -0.05 -0.01 0.32 -0.06 0.03 -0.39 0.09 14 1 0.36 0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 15 1 0.28 0.04 -0.34 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 16 1 -0.05 -0.26 -0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 31 32 33 A A A Frequencies -- 1354.3667 1800.9991 2663.6286 Red. masses -- 2.0055 9.2584 1.0776 Frc consts -- 2.1674 17.6935 4.5047 IR Inten -- 1.0773 0.6459 1.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 2 6 -0.07 0.09 0.00 -0.06 0.03 0.00 -0.01 -0.01 0.04 3 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 4 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.03 5 6 -0.07 -0.09 0.00 0.06 0.03 0.00 0.01 -0.01 -0.04 6 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 7 1 -0.45 0.24 -0.03 0.10 0.23 0.00 -0.01 -0.01 0.00 8 1 -0.05 -0.13 -0.05 -0.03 0.19 -0.06 0.29 0.03 -0.18 9 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 0.02 0.02 0.37 10 1 -0.31 0.18 0.00 0.03 -0.02 0.01 -0.14 -0.23 -0.06 11 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 0.15 0.05 0.37 12 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 0.01 -0.01 0.00 13 1 -0.05 0.13 -0.05 0.02 0.19 0.06 -0.29 0.03 0.18 14 1 -0.18 0.11 0.01 0.01 0.00 0.00 -0.02 0.02 -0.36 15 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 0.14 -0.23 0.06 16 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 -0.16 0.05 -0.38 34 35 36 A A A Frequencies -- 2665.5453 2677.9626 2686.4879 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5223 4.5899 4.6338 IR Inten -- 26.5254 10.3752 77.6957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 4 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 5 6 -0.01 0.01 0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 8 1 0.35 0.03 -0.21 0.28 0.03 -0.17 -0.21 -0.02 0.13 9 1 0.01 0.01 0.23 -0.02 -0.03 -0.39 0.02 0.03 0.39 10 1 0.10 0.17 0.04 0.18 0.30 0.08 0.25 0.42 0.11 11 1 -0.18 -0.06 -0.44 0.12 0.04 0.29 0.08 0.02 0.17 12 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 13 1 0.35 -0.03 -0.22 -0.28 0.03 0.17 -0.21 0.02 0.13 14 1 0.01 -0.01 0.24 0.02 -0.03 0.39 0.02 -0.03 0.39 15 1 0.10 -0.17 0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 16 1 -0.18 0.06 -0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 37 38 39 A A A Frequencies -- 2738.5948 2740.0344 2743.6739 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6284 4.6404 4.6334 IR Inten -- 57.6491 2.5240 25.2809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 5 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 -0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 8 1 0.41 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.46 10 1 0.05 0.09 0.03 0.02 0.04 0.01 0.26 0.44 0.15 11 1 0.15 0.06 0.44 0.15 0.06 0.45 -0.01 0.00 -0.04 12 1 -0.04 0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 13 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 14 1 0.00 0.00 -0.05 0.00 0.00 0.01 -0.04 0.00 -0.46 15 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 -0.27 0.44 -0.15 16 1 0.15 -0.06 0.44 -0.15 0.06 -0.45 0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.7584 2747.6930 2759.5211 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7372 4.6929 4.8324 IR Inten -- 83.5346 25.4915 48.9156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 3 6 -0.01 0.01 0.01 -0.02 0.02 0.03 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 6 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.36 0.57 0.03 -0.11 -0.17 -0.01 0.37 0.59 0.03 8 1 0.04 0.00 -0.03 -0.05 0.00 0.04 0.08 0.01 -0.05 9 1 -0.01 0.00 -0.16 -0.04 -0.01 -0.51 0.00 0.00 -0.02 10 1 0.07 0.11 0.04 0.21 0.35 0.12 -0.01 -0.02 -0.01 11 1 0.00 0.00 0.00 -0.04 -0.01 -0.10 -0.02 -0.01 -0.06 12 1 0.36 -0.57 0.03 -0.11 0.17 -0.01 -0.37 0.59 -0.03 13 1 0.04 0.00 -0.03 -0.05 0.00 0.04 -0.08 0.01 0.05 14 1 -0.01 0.00 -0.16 -0.04 0.01 -0.51 0.00 0.00 0.02 15 1 0.07 -0.11 0.04 0.21 -0.35 0.12 0.01 -0.02 0.01 16 1 0.00 0.00 0.00 -0.04 0.01 -0.10 0.02 -0.01 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.09388 397.44553 709.24189 X 1.00000 0.00050 0.00247 Y -0.00050 1.00000 0.00000 Z -0.00247 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21793 0.12212 Rotational constants (GHZ): 4.71096 4.54085 2.54461 Zero-point vibrational energy 356536.1 (Joules/Mol) 85.21417 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.18 350.94 494.12 675.53 690.75 (Kelvin) 967.22 1099.25 1159.94 1321.56 1336.84 1356.00 1382.10 1431.56 1478.88 1541.89 1595.44 1614.51 1663.44 1681.47 1703.96 1716.73 1763.85 1824.65 1826.88 1846.36 1854.61 1860.73 1882.06 1904.68 1934.85 1948.63 2591.23 3832.36 3835.12 3852.99 3865.25 3940.22 3942.29 3947.53 3950.53 3953.31 3970.33 Zero-point correction= 0.135797 (Hartree/Particle) Thermal correction to Energy= 0.141492 Thermal correction to Enthalpy= 0.142436 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129612 Sum of electronic and thermal Energies= 0.135307 Sum of electronic and thermal Enthalpies= 0.136251 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.788 21.905 74.933 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.010 15.943 9.622 Vibration 1 0.609 1.933 3.106 Vibration 2 0.659 1.773 1.774 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724880D-49 -49.139734 -113.148418 Total V=0 0.210190D+14 13.322612 30.676449 Vib (Bot) 0.210831D-61 -61.676066 -142.014390 Vib (Bot) 1 0.170778D+01 0.232433 0.535196 Vib (Bot) 2 0.802437D+00 -0.095589 -0.220102 Vib (Bot) 3 0.539502D+00 -0.268007 -0.617108 Vib (Bot) 4 0.359395D+00 -0.444428 -1.023334 Vib (Bot) 5 0.348331D+00 -0.458008 -1.054602 Vib (V=0) 0.611336D+01 0.786280 1.810477 Vib (V=0) 1 0.227947D+01 0.357834 0.823944 Vib (V=0) 2 0.144547D+01 0.160008 0.368432 Vib (V=0) 3 0.123557D+01 0.091867 0.211532 Vib (V=0) 4 0.111576D+01 0.047572 0.109539 Vib (V=0) 5 0.110937D+01 0.045077 0.103794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117635D+06 5.070535 11.675338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042674 0.000024608 0.000013039 2 6 0.000021226 -0.000031618 -0.000000659 3 6 -0.000033790 0.000154033 -0.000065092 4 6 -0.000075694 -0.000082923 0.000145526 5 6 0.000149323 -0.000011060 -0.000092734 6 6 0.000029693 -0.000003726 0.000013285 7 1 0.000002221 0.000002780 -0.000005884 8 1 -0.000013658 -0.000001294 -0.000005225 9 1 -0.000012149 -0.000007015 -0.000010606 10 1 -0.000014603 -0.000012620 -0.000000674 11 1 0.000018592 -0.000010039 -0.000012531 12 1 0.000007183 -0.000006124 -0.000004707 13 1 0.000006868 -0.000011006 0.000006184 14 1 -0.000016985 -0.000013757 0.000017208 15 1 -0.000012130 0.000010841 0.000000889 16 1 -0.000013421 -0.000001081 0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154033 RMS 0.000046124 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188266 RMS 0.000028398 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 --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03063 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05966 0.06620 Eigenvalues --- 0.06829 0.07624 0.07641 0.07831 0.09213 Eigenvalues --- 0.09505 0.10803 0.10837 0.14153 0.15158 Eigenvalues --- 0.15894 0.24477 0.24776 0.25342 0.25395 Eigenvalues --- 0.25455 0.25484 0.25956 0.27117 0.27344 Eigenvalues --- 0.27976 0.32108 0.36315 0.36510 0.38199 Eigenvalues --- 0.43734 0.71686 Angle between quadratic step and forces= 67.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029358 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83610 0.00000 0.00000 0.00007 0.00007 2.83618 R2 2.52655 -0.00005 0.00000 -0.00006 -0.00006 2.52649 R3 2.05700 0.00000 0.00000 -0.00002 -0.00002 2.05698 R4 2.90464 0.00004 0.00000 0.00016 0.00016 2.90481 R5 2.09364 -0.00001 0.00000 -0.00006 -0.00006 2.09358 R6 2.09855 -0.00001 0.00000 -0.00004 -0.00004 2.09851 R7 2.90046 -0.00015 0.00000 -0.00046 -0.00046 2.90000 R8 2.09201 -0.00001 0.00000 0.00001 0.00001 2.09202 R9 2.08769 -0.00001 0.00000 -0.00004 -0.00004 2.08765 R10 2.90535 -0.00019 0.00000 -0.00055 -0.00055 2.90481 R11 2.08765 -0.00002 0.00000 0.00000 0.00000 2.08765 R12 2.09196 -0.00002 0.00000 0.00006 0.00006 2.09202 R13 2.83620 -0.00002 0.00000 -0.00002 -0.00002 2.83618 R14 2.09849 -0.00002 0.00000 0.00002 0.00002 2.09851 R15 2.09360 -0.00001 0.00000 -0.00002 -0.00002 2.09358 R16 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 A1 2.15394 -0.00003 0.00000 -0.00009 -0.00009 2.15385 A2 2.00581 0.00001 0.00000 0.00001 0.00001 2.00583 A3 2.12332 0.00002 0.00000 0.00008 0.00008 2.12340 A4 1.96386 -0.00002 0.00000 -0.00012 -0.00012 1.96373 A5 1.92057 0.00000 0.00000 -0.00004 -0.00004 1.92053 A6 1.89563 0.00000 0.00000 -0.00010 -0.00010 1.89553 A7 1.91448 0.00002 0.00000 0.00012 0.00012 1.91460 A8 1.91677 0.00001 0.00000 0.00008 0.00008 1.91684 A9 1.84892 0.00000 0.00000 0.00008 0.00008 1.84901 A10 1.93516 0.00001 0.00000 0.00005 0.00005 1.93521 A11 1.91209 -0.00001 0.00000 -0.00026 -0.00026 1.91183 A12 1.92143 0.00001 0.00000 0.00004 0.00004 1.92148 A13 1.91294 0.00000 0.00000 0.00008 0.00008 1.91302 A14 1.92462 -0.00001 0.00000 0.00003 0.00003 1.92465 A15 1.85594 0.00001 0.00000 0.00005 0.00005 1.85599 A16 1.93496 0.00003 0.00000 0.00026 0.00026 1.93521 A17 1.92457 0.00000 0.00000 0.00008 0.00008 1.92465 A18 1.91316 -0.00001 0.00000 -0.00014 -0.00014 1.91302 A19 1.92148 -0.00001 0.00000 0.00000 0.00000 1.92148 A20 1.91202 -0.00002 0.00000 -0.00019 -0.00019 1.91183 A21 1.85601 0.00001 0.00000 -0.00002 -0.00002 1.85599 A22 1.96355 0.00003 0.00000 0.00018 0.00018 1.96373 A23 1.91698 -0.00003 0.00000 -0.00014 -0.00014 1.91684 A24 1.91447 0.00000 0.00000 0.00013 0.00013 1.91460 A25 1.89565 0.00000 0.00000 -0.00012 -0.00012 1.89553 A26 1.92060 -0.00001 0.00000 -0.00007 -0.00007 1.92053 A27 1.84900 0.00001 0.00000 0.00000 0.00000 1.84901 A28 2.15383 0.00000 0.00000 0.00001 0.00001 2.15385 A29 2.12345 0.00000 0.00000 -0.00005 -0.00005 2.12340 A30 2.00579 0.00001 0.00000 0.00004 0.00004 2.00583 D1 0.27754 0.00000 0.00000 0.00039 0.00039 0.27793 D2 2.41822 0.00001 0.00000 0.00043 0.00043 2.41865 D3 -1.84832 0.00000 0.00000 0.00045 0.00045 -1.84788 D4 -2.87994 -0.00001 0.00000 0.00024 0.00024 -2.87970 D5 -0.73925 0.00000 0.00000 0.00027 0.00027 -0.73898 D6 1.27739 0.00000 0.00000 0.00030 0.00030 1.27768 D7 -0.02571 0.00000 0.00000 0.00000 0.00000 -0.02570 D8 3.13310 -0.00001 0.00000 -0.00013 -0.00013 3.13297 D9 3.13281 0.00000 0.00000 0.00017 0.00017 3.13297 D10 0.00843 0.00000 0.00000 0.00003 0.00003 0.00846 D11 -0.77146 0.00001 0.00000 -0.00022 -0.00022 -0.77168 D12 1.34213 0.00000 0.00000 -0.00026 -0.00026 1.34187 D13 -2.90599 0.00001 0.00000 -0.00032 -0.00032 -2.90631 D14 -2.91557 0.00001 0.00000 -0.00016 -0.00016 -2.91573 D15 -0.80198 0.00000 0.00000 -0.00020 -0.00020 -0.80218 D16 1.23309 0.00001 0.00000 -0.00027 -0.00027 1.23282 D17 1.34235 0.00000 0.00000 -0.00038 -0.00038 1.34198 D18 -2.82724 -0.00001 0.00000 -0.00042 -0.00042 -2.82766 D19 -0.79218 0.00000 0.00000 -0.00048 -0.00048 -0.79266 D20 1.03550 -0.00001 0.00000 -0.00024 -0.00024 1.03526 D21 -3.11512 -0.00001 0.00000 -0.00002 -0.00002 -3.11513 D22 -1.07751 0.00000 0.00000 -0.00008 -0.00008 -1.07759 D23 -1.07759 0.00000 0.00000 0.00000 0.00000 -1.07759 D24 1.05498 0.00000 0.00000 0.00022 0.00022 1.05520 D25 3.09259 0.00001 0.00000 0.00016 0.00016 3.09275 D26 -3.11500 0.00000 0.00000 -0.00013 -0.00013 -3.11513 D27 -0.98244 0.00000 0.00000 0.00010 0.00010 -0.98235 D28 1.05517 0.00001 0.00000 0.00003 0.00003 1.05520 D29 -0.77230 0.00001 0.00000 0.00062 0.00062 -0.77168 D30 1.34148 0.00000 0.00000 0.00050 0.00050 1.34198 D31 -2.91622 0.00000 0.00000 0.00049 0.00049 -2.91573 D32 -2.90667 0.00000 0.00000 0.00035 0.00035 -2.90631 D33 -0.79288 0.00000 0.00000 0.00023 0.00023 -0.79266 D34 1.23259 -0.00001 0.00000 0.00022 0.00022 1.23282 D35 1.34138 0.00000 0.00000 0.00049 0.00049 1.34187 D36 -2.82802 0.00000 0.00000 0.00036 0.00036 -2.82766 D37 -0.80254 0.00000 0.00000 0.00036 0.00036 -0.80218 D38 0.27852 -0.00002 0.00000 -0.00060 -0.00060 0.27793 D39 -2.87923 -0.00001 0.00000 -0.00047 -0.00047 -2.87970 D40 -1.84742 0.00000 0.00000 -0.00046 -0.00046 -1.84788 D41 1.27802 0.00001 0.00000 -0.00033 -0.00033 1.27768 D42 2.41900 0.00000 0.00000 -0.00035 -0.00035 2.41865 D43 -0.73875 0.00000 0.00000 -0.00023 -0.00023 -0.73898 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.192931D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5371 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1079 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1105 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5349 -DE/DX = -0.0002 ! ! R8 R(3,9) 1.107 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1048 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5374 -DE/DX = -0.0002 ! ! R11 R(4,10) 1.1047 -DE/DX = 0.0 ! ! R12 R(4,14) 1.107 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5009 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1105 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4117 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.9245 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6574 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5208 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.0406 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.6116 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.6917 -DE/DX = 0.0 ! ! A8 A(3,2,16) 109.8226 -DE/DX = 0.0 ! ! A9 A(8,2,16) 105.9356 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8765 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5549 -DE/DX = 0.0 ! ! A12 A(2,3,15) 110.0899 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.6034 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.2724 -DE/DX = 0.0 ! ! A15 A(9,3,15) 106.3376 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.8648 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.2698 -DE/DX = 0.0 ! ! A18 A(3,4,14) 109.6159 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.0925 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.5508 -DE/DX = 0.0 ! ! A21 A(10,4,14) 106.3418 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5032 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.8348 -DE/DX = 0.0 ! ! A24 A(4,5,13) 109.6911 -DE/DX = 0.0 ! ! A25 A(6,5,11) 108.6127 -DE/DX = 0.0 ! ! A26 A(6,5,13) 110.0424 -DE/DX = 0.0 ! ! A27 A(11,5,13) 105.9401 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4055 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.6647 -DE/DX = 0.0 ! ! A30 A(5,6,12) 114.9232 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.9016 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 138.5538 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -105.9011 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -165.0083 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -42.3562 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 73.1889 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.4729 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.5135 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.4966 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.4829 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -44.2015 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 76.8982 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -166.5012 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -167.0496 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.9499 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 70.6506 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 76.9113 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -161.989 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -45.3885 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 59.33 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -178.4831 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -61.7367 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -61.7411 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 60.4458 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 177.1922 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -178.4766 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -56.2897 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 60.4567 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -44.2496 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 76.8613 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -167.0873 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -166.5398 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -45.4288 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 70.6225 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 76.8555 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -162.0335 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) -45.9822 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 15.9582 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -164.9676 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -105.8493 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 73.2249 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 138.5985 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -42.3272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|CP2215|24-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.6761864629,0.0838024657,-0.0563193086|C,0.82 04280403,0.0077749758,-0.1385996438|C,1.5013134888,1.3138322529,0.3009 411562|C,0.7878325714,2.5321171827,-0.3011511782|C,-0.6850513668,2.576 1895704,0.1374941816|C,-1.3500642066,1.2333797263,0.0527946513|H,-1.18 77568789,-0.8756461508,-0.1075967406|H,1.1923857686,-0.8333755969,0.47 91159971|H,1.4889126894,1.3845965255,1.4056528774|H,1.3011881202,3.463 1990965,-0.0011572657|H,-0.7558277142,2.9413864565,1.1838078167|H,-2.4 372076066,1.2559468431,0.1025589451|H,-1.2365077516,3.3126032946,-0.47 97594371|H,0.8442002306,2.487393566,-1.4058265119|H,2.5648082736,1.306 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 23:07:07 2018.