Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8288. 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 23-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Extention\photocyclic _optimisedproduct.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 -0.89457 0.23962 0. C 0.50059 0.23962 0. C 1.19813 1.44737 0. C 0.50048 2.65588 -0.0012 C -0.89435 2.6558 -0.00168 C -1.59195 1.44759 -0.00068 H -1.21076 -0.30852 -0.86283 H 0.81674 -0.30807 0.86313 H 1.82976 1.44773 0.86368 H 0.81636 3.20421 0.86161 H -1.44447 3.60808 -0.00263 H -2.69155 1.44778 -0.00086 H -1.21076 -0.30754 0.86344 H 0.81674 -0.30807 -0.86313 H 1.83124 1.44688 -0.8626 H 0.81695 3.20284 -0.86466 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) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0998 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) 107.1881 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 107.1881 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.1881 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 107.1881 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 107.5433 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 107.1857 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 107.1857 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.1857 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.1857 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 107.5417 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 107.1891 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.1891 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 107.1891 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 107.1891 calculate D2E/DX2 analytically ! ! A18 A(9,3,15) 107.544 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 107.1891 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 107.1891 calculate D2E/DX2 analytically ! ! A24 A(10,4,16) 107.5441 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.0113 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 119.984 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(6,1,2,14) -122.3644 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.427 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.1763 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0302 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -122.3623 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0345 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.241 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -122.3797 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 57.5946 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 122.4095 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -57.6162 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 122.3369 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,15) -122.4506 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -122.4536 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -0.0599 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,15) 115.1527 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,4) 122.3399 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,9) -115.2664 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,15) -0.0538 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 122.4278 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -122.3596 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -122.3596 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) 0.0341 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,16) 115.2467 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 122.4278 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,10) -115.1785 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,16) 0.0342 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -179.9995 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -122.3806 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 57.6068 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) 122.4068 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,11) -57.6058 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) 179.9881 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) 179.975 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) 0.0007 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 -0.894569 0.239617 0.000000 2 6 0 0.500591 0.239617 0.000000 3 6 0 1.198129 1.447368 0.000000 4 6 0 0.500475 2.655877 -0.001199 5 6 0 -0.894350 2.655799 -0.001678 6 6 0 -1.591951 1.447593 -0.000682 7 1 0 -1.210764 -0.308519 -0.862826 8 1 0 0.816744 -0.308071 0.863126 9 1 0 1.829757 1.447733 0.863682 10 1 0 0.816362 3.204211 0.861613 11 1 0 -1.444472 3.608080 -0.002631 12 1 0 -2.691555 1.447776 -0.000862 13 1 0 -1.210764 -0.307545 0.863444 14 1 0 0.816744 -0.308071 -0.863126 15 1 0 1.831240 1.446876 -0.862595 16 1 0 0.816955 3.202840 -0.864664 --------------------------------------------------------------------- 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 1.070000 1.993403 3.103284 3.529643 3.103042 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 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 1.070000 1.993403 3.102905 3.529562 3.103217 14 H 1.993374 1.070000 1.992989 3.102890 3.529087 15 H 3.103479 1.993031 1.070000 1.993645 3.103468 16 H 3.529540 3.102970 1.993645 1.070000 1.993129 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.103277 2.662648 0.000000 9 H 3.529194 3.912801 2.027078 0.000000 10 H 3.103100 4.407062 3.512282 2.027853 0.000000 11 H 2.165516 4.016752 4.604222 4.017234 2.453853 12 H 1.099604 2.453629 4.017167 4.603227 4.016766 13 H 1.993119 1.726270 2.027507 3.510807 4.054832 14 H 3.102897 2.027507 1.726252 2.662876 3.912908 15 H 3.530033 3.512150 2.662171 1.726278 2.662911 16 H 3.103254 4.054786 3.913024 2.663334 1.726278 11 12 13 14 15 11 H 0.000000 12 H 2.494420 0.000000 13 H 4.017066 2.453755 0.000000 14 H 4.603236 4.016796 2.663049 0.000000 15 H 4.017540 4.604157 3.912926 2.027077 0.000000 16 H 2.453848 4.016969 4.406904 3.510912 2.027853 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 1.394976 0.059177 -0.000036 2 6 0 0.697653 -1.149215 0.000284 3 6 0 -0.697059 -1.149722 -0.000278 4 6 0 -1.395088 0.058570 0.000038 5 6 0 -0.697865 1.266634 0.000197 6 6 0 0.697273 1.266967 -0.000237 7 1 0 2.027425 0.059506 0.863044 8 1 0 1.014353 -1.697217 -0.862442 9 1 0 -1.012725 -1.697042 -0.863815 10 1 0 -2.027555 0.058608 -0.863030 11 1 0 -1.247707 2.219077 0.000455 12 1 0 1.246714 2.219460 -0.000309 13 1 0 2.027277 0.059134 -0.863226 14 1 0 1.013657 -1.696359 0.863809 15 1 0 -1.013420 -1.697896 0.862462 16 1 0 -2.027360 0.058268 0.863248 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1667242 5.0583453 2.7213220 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 150.9649623587 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) = 0.979819307735E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=4.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.43D-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=9.57D-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 -1.03289 -0.98254 -0.80971 -0.79385 Alpha occ. eigenvalues -- -0.64991 -0.63621 -0.58241 -0.55187 -0.54398 Alpha occ. eigenvalues -- -0.49096 -0.48254 -0.48208 -0.41644 -0.41043 Alpha occ. eigenvalues -- -0.39020 -0.32369 Alpha virt. eigenvalues -- 0.05026 0.16099 0.16208 0.18873 0.19245 Alpha virt. eigenvalues -- 0.19672 0.19996 0.21259 0.22490 0.22784 Alpha virt. eigenvalues -- 0.22950 0.23876 0.24167 0.24669 0.25843 Alpha virt. eigenvalues -- 0.26023 0.26523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.272142 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.259703 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.272117 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.157058 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157056 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 0.854482 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867921 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867928 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854490 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866244 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866258 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 0.854487 0.000000 0.000000 0.000000 14 H 0.000000 0.867916 0.000000 0.000000 15 H 0.000000 0.000000 0.867934 0.000000 16 H 0.000000 0.000000 0.000000 0.854496 Mulliken charges: 1 1 C -0.272142 2 C -0.259766 3 C -0.259703 4 C -0.272117 5 C -0.157058 6 C -0.157056 7 H 0.145518 8 H 0.132079 9 H 0.132072 10 H 0.145510 11 H 0.133756 12 H 0.133742 13 H 0.145513 14 H 0.132084 15 H 0.132066 16 H 0.145504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018889 2 C 0.004398 3 C 0.004434 4 C 0.018896 5 C -0.023303 6 C -0.023314 APT charges: 1 1 C -0.272142 2 C -0.259766 3 C -0.259703 4 C -0.272117 5 C -0.157058 6 C -0.157056 7 H 0.145518 8 H 0.132079 9 H 0.132072 10 H 0.145510 11 H 0.133756 12 H 0.133742 13 H 0.145513 14 H 0.132084 15 H 0.132066 16 H 0.145504 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018889 2 C 0.004398 3 C 0.004434 4 C 0.018896 5 C -0.023303 6 C -0.023314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.5882 Z= 0.0002 Tot= 0.5882 N-N= 1.509649623587D+02 E-N=-2.586146546202D+02 KE=-2.160544514235D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.022 0.003 22.477 -0.009 0.000 19.622 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 -0.086291471 -0.054063011 0.000056852 2 6 0.051557654 -0.090512917 -0.000013928 3 6 0.104021274 0.000870089 0.000103280 4 6 0.003834469 0.101517983 -0.000099489 5 6 -0.131825409 -0.046503372 0.000030642 6 6 -0.025571934 0.137417577 -0.000133531 7 1 -0.018007858 -0.023164044 -0.024951485 8 1 0.014788036 -0.025969462 0.023962220 9 1 0.029840124 0.000202625 0.023978079 10 1 0.011041829 0.027167597 0.024935839 11 1 0.003085322 -0.005010154 0.000007552 12 1 0.005806214 -0.000154835 0.000006589 13 1 -0.018007599 -0.023137125 0.024979184 14 1 0.014784449 -0.025966539 -0.023967184 15 1 0.029885675 0.000177448 -0.023921837 16 1 0.011059227 0.027128140 -0.024972783 ------------------------------------------------------------------- Cartesian Forces: Max 0.137417577 RMS 0.044088948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.160325283 RMS 0.036460233 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 0.01913 0.01960 Eigenvalues --- 0.03091 0.03232 0.03393 0.03655 0.03690 Eigenvalues --- 0.03721 0.03896 0.04217 0.08806 0.10128 Eigenvalues --- 0.10197 0.10532 0.10569 0.10857 0.10890 Eigenvalues --- 0.11057 0.12322 0.13621 0.16469 0.18016 Eigenvalues --- 0.18285 0.26112 0.27193 0.29076 0.29132 Eigenvalues --- 0.29147 0.29232 0.29860 0.29923 0.31167 Eigenvalues --- 0.31636 0.52489 0.61267 0.61888 0.69724 Eigenvalues --- 0.70141 0.81186 RFO step: Lambda=-1.35537160D-01 EMin=-1.35003342D-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)= 0.07881454 RMS(Int)= 0.00348462 Iteration 2 RMS(Cart)= 0.00363084 RMS(Int)= 0.00065321 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00065316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.16033 0.00000 0.12028 0.11977 2.75624 R2 2.63584 0.11049 0.00000 0.08973 0.08931 2.72515 R3 2.02201 0.03731 0.00000 0.04174 0.04174 2.06375 R4 2.02201 0.03731 0.00000 0.04313 0.04313 2.06514 R5 2.63562 0.15840 0.00000 0.12168 0.12160 2.75722 R6 2.02201 0.03699 0.00000 0.03927 0.03927 2.06128 R7 2.02201 0.03699 0.00000 0.04059 0.04059 2.06260 R8 2.63697 0.16000 0.00000 0.12011 0.12054 2.75752 R9 2.02201 0.03697 0.00000 0.04016 0.04016 2.06216 R10 2.02201 0.03697 0.00000 0.03968 0.03968 2.06169 R11 2.63584 0.11049 0.00000 0.08972 0.09022 2.72606 R12 2.02201 0.03729 0.00000 0.04259 0.04259 2.06460 R13 2.02201 0.03729 0.00000 0.04227 0.04227 2.06427 R14 2.63643 -0.03652 0.00000 -0.06884 -0.06877 2.56766 R15 2.07825 -0.00588 0.00000 -0.00912 -0.00912 2.06913 R16 2.07795 -0.00581 0.00000 -0.00898 -0.00898 2.06897 A1 2.09437 -0.00866 0.00000 -0.02132 -0.02389 2.07048 A2 1.87078 0.00681 0.00000 0.00921 0.00949 1.88028 A3 1.87078 0.00681 0.00000 0.01443 0.01561 1.88640 A4 1.87078 0.00058 0.00000 0.00887 0.01018 1.88096 A5 1.87078 0.00059 0.00000 0.00112 0.00156 1.87234 A6 1.87699 -0.00653 0.00000 -0.01277 -0.01313 1.86385 A7 2.09455 -0.02251 0.00000 -0.01363 -0.01561 2.07894 A8 1.87074 0.00765 0.00000 0.00683 0.00747 1.87822 A9 1.87074 0.00763 0.00000 0.00529 0.00587 1.87662 A10 1.87074 0.00787 0.00000 0.00709 0.00814 1.87888 A11 1.87074 0.00788 0.00000 0.00526 0.00544 1.87618 A12 1.87696 -0.00818 0.00000 -0.01167 -0.01196 1.86500 A13 2.09429 -0.02244 0.00000 -0.01354 -0.01479 2.07950 A14 1.87080 0.00787 0.00000 0.00682 0.00762 1.87842 A15 1.87080 0.00786 0.00000 0.00549 0.00549 1.87629 A16 1.87080 0.00760 0.00000 0.00552 0.00588 1.87668 A17 1.87080 0.00762 0.00000 0.00652 0.00697 1.87777 A18 1.87700 -0.00817 0.00000 -0.01166 -0.01185 1.86514 A19 2.09429 -0.00858 0.00000 -0.02127 -0.02184 2.07245 A20 1.87080 0.00678 0.00000 0.01189 0.01242 1.88323 A21 1.87080 0.00678 0.00000 0.01170 0.01152 1.88232 A22 1.87080 0.00057 0.00000 0.00362 0.00345 1.87426 A23 1.87080 0.00058 0.00000 0.00636 0.00703 1.87783 A24 1.87700 -0.00652 0.00000 -0.01276 -0.01290 1.86410 A25 2.09448 0.03111 0.00000 0.03483 0.03378 2.12825 A26 2.09459 -0.01573 0.00000 -0.03277 -0.03225 2.06234 A27 2.09411 -0.01538 0.00000 -0.00205 -0.00153 2.09258 A28 2.09440 0.03108 0.00000 0.03486 0.03288 2.12728 A29 2.09453 -0.01570 0.00000 -0.03276 -0.03178 2.06276 A30 2.09426 -0.01538 0.00000 -0.00210 -0.00112 2.09313 D1 0.00056 0.00001 0.00000 0.15572 0.15481 0.15538 D2 2.13679 0.00101 0.00000 0.16144 0.16098 2.29777 D3 -2.13566 -0.00099 0.00000 0.15386 0.15369 -1.98197 D4 2.13675 0.00045 0.00000 0.16034 0.15942 2.29617 D5 -2.01021 0.00145 0.00000 0.16605 0.16558 -1.84462 D6 0.00053 -0.00055 0.00000 0.15848 0.15830 0.15883 D7 -2.13562 -0.00045 0.00000 0.15711 0.15666 -1.97897 D8 0.00060 0.00055 0.00000 0.16283 0.16282 0.16343 D9 2.01133 -0.00145 0.00000 0.15526 0.15554 2.16687 D10 0.00026 -0.00001 0.00000 -0.09447 -0.09547 -0.09521 D11 3.14140 0.00000 0.00000 -0.08754 -0.08804 3.05336 D12 -2.13593 -0.00349 0.00000 -0.09925 -0.09974 -2.23567 D13 1.00521 -0.00348 0.00000 -0.09232 -0.09231 0.91291 D14 2.13645 0.00348 0.00000 -0.08938 -0.09028 2.04617 D15 -1.00559 0.00349 0.00000 -0.08245 -0.08285 -1.08845 D16 -0.00099 0.00001 0.00000 -0.12120 -0.12109 -0.12208 D17 2.13518 0.00089 0.00000 -0.11756 -0.11727 2.01791 D18 -2.13717 -0.00088 0.00000 -0.12503 -0.12455 -2.26171 D19 -2.13722 -0.00088 0.00000 -0.12678 -0.12692 -2.26414 D20 -0.00104 0.00000 0.00000 -0.12315 -0.12311 -0.12415 D21 2.00979 -0.00177 0.00000 -0.13061 -0.13039 1.87941 D22 2.13523 0.00089 0.00000 -0.11932 -0.11975 2.01548 D23 -2.01178 0.00177 0.00000 -0.11569 -0.11593 -2.12771 D24 -0.00094 0.00000 0.00000 -0.12316 -0.12321 -0.12415 D25 0.00060 0.00001 0.00000 0.02549 0.02633 0.02693 D26 2.13677 0.00046 0.00000 0.02532 0.02584 2.16260 D27 -2.13558 -0.00046 0.00000 0.02208 0.02276 -2.11281 D28 -2.13558 -0.00100 0.00000 0.02122 0.02166 -2.11392 D29 0.00059 -0.00055 0.00000 0.02105 0.02116 0.02175 D30 2.01143 -0.00146 0.00000 0.01782 0.01809 2.02952 D31 2.13677 0.00102 0.00000 0.02882 0.02906 2.16583 D32 -2.01024 0.00147 0.00000 0.02865 0.02857 -1.98168 D33 0.00060 0.00055 0.00000 0.02541 0.02550 0.02609 D34 0.00023 -0.00001 0.00000 0.03574 0.03658 0.03681 D35 -3.14158 -0.00001 0.00000 0.03149 0.03174 -3.10984 D36 -2.13594 -0.00348 0.00000 0.03188 0.03260 -2.10335 D37 1.00543 -0.00348 0.00000 0.02763 0.02776 1.03319 D38 2.13640 0.00348 0.00000 0.04175 0.04238 2.17878 D39 -1.00541 0.00348 0.00000 0.03750 0.03755 -0.96786 D40 -0.00066 0.00000 0.00000 -0.00125 -0.00140 -0.00206 D41 3.14138 -0.00001 0.00000 -0.00817 -0.00895 3.13244 D42 3.14116 0.00000 0.00000 0.00300 0.00352 -3.13851 D43 0.00001 -0.00001 0.00000 -0.00392 -0.00403 -0.00402 Item Value Threshold Converged? Maximum Force 0.160325 0.000450 NO RMS Force 0.036460 0.000300 NO Maximum Displacement 0.260506 0.001800 NO RMS Displacement 0.079056 0.001200 NO Predicted change in Energy=-6.869125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933543 0.208589 0.038116 2 6 0 0.522610 0.190138 -0.043250 3 6 0 1.253215 1.451507 0.020170 4 6 0 0.507853 2.705938 0.008010 5 6 0 -0.933284 2.656194 -0.032568 6 6 0 -1.612636 1.479570 -0.017201 7 1 0 -1.319918 -0.411385 -0.773672 8 1 0 0.890216 -0.445925 0.763036 9 1 0 1.858308 1.437583 0.928187 10 1 0 0.790019 3.272863 0.898303 11 1 0 -1.482156 3.602802 -0.072021 12 1 0 -2.707240 1.480488 -0.040483 13 1 0 -1.227220 -0.275911 0.972612 14 1 0 0.793186 -0.299049 -0.980699 15 1 0 1.946554 1.471821 -0.821940 16 1 0 0.842610 3.285957 -0.854997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458542 0.000000 3 C 2.515369 1.459060 0.000000 4 C 2.883624 2.516366 1.459216 0.000000 5 C 2.448625 2.863769 2.496965 1.442567 0.000000 6 C 1.442089 2.494512 2.866232 2.449712 1.358748 7 H 1.092087 2.071294 3.274381 3.697227 3.179428 8 H 2.068815 1.090783 2.069750 3.263511 3.685279 9 H 3.177591 2.069758 1.091250 2.068618 3.193908 10 H 3.619442 3.234381 2.074369 1.092539 2.053430 11 H 3.440027 3.958054 3.481210 2.184240 1.094935 12 H 2.184011 3.478066 3.961025 3.441062 2.128207 13 H 1.092826 2.076315 3.169176 3.582229 3.113522 14 H 2.068158 1.091479 2.068287 3.176305 3.551495 15 H 3.260431 2.068015 1.091000 2.069232 3.212369 16 H 3.663682 3.216431 2.073577 1.092367 2.055916 6 7 8 9 10 6 C 0.000000 7 H 2.057582 0.000000 8 H 3.252779 2.692092 0.000000 9 H 3.597634 4.051683 2.124165 0.000000 10 H 3.134772 4.563006 3.722596 2.123767 0.000000 11 H 2.127943 4.078276 4.766304 4.104545 2.492622 12 H 1.094852 2.457928 4.159134 4.667375 4.040389 13 H 2.051826 1.753982 2.134564 3.529663 4.082716 14 H 3.143214 2.126192 1.752598 2.791814 4.035990 15 H 3.649040 3.770761 2.702914 1.752685 2.746008 16 H 3.161197 4.284096 4.067830 2.761861 1.754138 11 12 13 14 15 11 H 0.000000 12 H 2.450723 0.000000 13 H 4.025005 2.510330 0.000000 14 H 4.607312 4.037789 2.810338 0.000000 15 H 4.106033 4.718956 4.043244 2.119302 0.000000 16 H 2.473455 4.065044 4.506801 3.587550 2.123882 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 1.441785 0.063418 -0.039292 2 6 0 0.719163 -1.200522 0.047994 3 6 0 -0.738383 -1.190968 -0.017771 4 6 0 -1.441625 0.087604 -0.013852 5 6 0 -0.668032 1.304702 0.021149 6 6 0 0.690606 1.293506 0.007980 7 1 0 2.170787 0.086588 0.773526 8 1 0 1.082240 -1.844386 -0.754141 9 1 0 -1.031790 -1.724617 -0.923285 10 1 0 -2.071937 0.126912 -0.905369 11 1 0 -1.205644 2.257985 0.054437 12 1 0 1.244839 2.237524 0.026864 13 1 0 2.009760 0.065641 -0.972924 14 1 0 1.002111 -1.676548 0.988561 15 1 0 -1.108798 -1.773546 0.827023 16 1 0 -2.112646 0.098010 0.848058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8672323 4.8056181 2.5726362 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 148.3313478168 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001327 0.000375 0.004224 Ang= 0.51 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) = 0.270892766717E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 -0.041695161 -0.025590082 0.004921585 2 6 0.022979429 -0.040528200 -0.006730063 3 6 0.046559553 0.000489117 0.004088239 4 6 0.001041273 0.048672037 -0.000608747 5 6 -0.059672671 -0.022931600 -0.000947361 6 6 -0.010198159 0.063413089 -0.002626900 7 1 -0.009623421 -0.012047251 -0.009461305 8 1 0.007766686 -0.013671477 0.008652718 9 1 0.013721065 -0.000019148 0.011186581 10 1 0.004765487 0.013182045 0.011231130 11 1 0.003157805 -0.001310468 0.000071466 12 1 0.002688689 -0.002022943 -0.000046268 13 1 -0.008216296 -0.009903192 0.012469150 14 1 0.006293173 -0.011429693 -0.011989687 15 1 0.015171578 0.000289931 -0.009464492 16 1 0.005260968 0.013407835 -0.010746048 ------------------------------------------------------------------- Cartesian Forces: Max 0.063413089 RMS 0.020409627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074312131 RMS 0.016810551 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 2.1443D+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 0.01913 0.01960 Eigenvalues --- 0.03090 0.03232 0.03393 0.03654 0.03690 Eigenvalues --- 0.03723 0.03894 0.04215 0.08805 0.10127 Eigenvalues --- 0.10196 0.10535 0.10567 0.10856 0.10889 Eigenvalues --- 0.11056 0.12320 0.13620 0.16445 0.17965 Eigenvalues --- 0.18204 0.26104 0.27186 0.29076 0.29132 Eigenvalues --- 0.29147 0.29232 0.29859 0.30052 0.31196 Eigenvalues --- 0.31627 0.53307 0.61201 0.61715 0.69693 Eigenvalues --- 0.70101 0.70900 RFO step: Lambda=-2.29692736D-02 EMin=-1.34674695D-03 Quartic linear search produced a step of 1.15372. Iteration 1 RMS(Cart)= 0.10835888 RMS(Int)= 0.09697622 Iteration 2 RMS(Cart)= 0.08258506 RMS(Int)= 0.01271610 Iteration 3 RMS(Cart)= 0.01094557 RMS(Int)= 0.00570173 Iteration 4 RMS(Cart)= 0.00013713 RMS(Int)= 0.00570023 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00570023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75624 0.07431 0.13819 -0.03360 0.09813 2.85438 R2 2.72515 0.05025 0.10304 -0.02199 0.07870 2.80386 R3 2.06375 0.01728 0.04815 -0.01022 0.03793 2.10168 R4 2.06514 0.01726 0.04976 -0.00899 0.04077 2.10591 R5 2.75722 0.07414 0.14029 -0.03299 0.10296 2.86018 R6 2.06128 0.01699 0.04531 -0.00858 0.03673 2.09802 R7 2.06260 0.01698 0.04683 -0.00767 0.03915 2.10175 R8 2.75752 0.07402 0.13907 -0.03132 0.11043 2.86795 R9 2.06216 0.01692 0.04633 -0.00824 0.03809 2.10025 R10 2.06169 0.01695 0.04578 -0.00825 0.03754 2.09923 R11 2.72606 0.04984 0.10409 -0.02032 0.09063 2.81668 R12 2.06460 0.01722 0.04914 -0.00935 0.03979 2.10439 R13 2.06427 0.01722 0.04876 -0.00981 0.03896 2.10323 R14 2.56766 -0.01416 -0.07934 0.02042 -0.05477 2.51289 R15 2.06913 -0.00272 -0.01052 0.00256 -0.00796 2.06116 R16 2.06897 -0.00269 -0.01036 0.00237 -0.00799 2.06098 A1 2.07048 -0.00567 -0.02756 -0.01788 -0.06911 2.00137 A2 1.88028 0.00354 0.01095 0.00256 0.02019 1.90047 A3 1.88640 0.00402 0.01801 0.01238 0.03747 1.92387 A4 1.88096 0.00091 0.01174 0.01277 0.03486 1.91583 A5 1.87234 0.00083 0.00180 0.00444 0.01176 1.88411 A6 1.86385 -0.00373 -0.01515 -0.01496 -0.03335 1.83050 A7 2.07894 -0.00874 -0.01801 0.00109 -0.04163 2.03731 A8 1.87822 0.00324 0.00862 0.00307 0.01941 1.89762 A9 1.87662 0.00311 0.00678 0.00470 0.01903 1.89565 A10 1.87888 0.00332 0.00939 0.00257 0.02213 1.90101 A11 1.87618 0.00322 0.00628 0.00373 0.01512 1.89131 A12 1.86500 -0.00408 -0.01380 -0.01786 -0.03520 1.82980 A13 2.07950 -0.00875 -0.01706 0.00447 -0.03106 2.04844 A14 1.87842 0.00357 0.00879 0.00412 0.01919 1.89761 A15 1.87629 0.00298 0.00634 -0.00005 0.01142 1.88772 A16 1.87668 0.00315 0.00678 0.00427 0.01669 1.89337 A17 1.87777 0.00323 0.00804 0.00224 0.01604 1.89382 A18 1.86514 -0.00409 -0.01368 -0.01805 -0.03434 1.83080 A19 2.07245 -0.00542 -0.02519 -0.01116 -0.04187 2.03059 A20 1.88323 0.00388 0.01433 0.00539 0.02229 1.90551 A21 1.88232 0.00361 0.01329 0.00687 0.02098 1.90330 A22 1.87426 0.00049 0.00399 0.00463 0.01008 1.88434 A23 1.87783 0.00104 0.00811 0.00788 0.01870 1.89653 A24 1.86410 -0.00372 -0.01488 -0.01486 -0.03067 1.83343 A25 2.12825 0.01426 0.03897 -0.00271 0.03135 2.15960 A26 2.06234 -0.00928 -0.03721 -0.02536 -0.06013 2.00221 A27 2.09258 -0.00499 -0.00177 0.02804 0.02866 2.12124 A28 2.12728 0.01420 0.03793 -0.00573 0.01809 2.14537 A29 2.06276 -0.00918 -0.03666 -0.02336 -0.05306 2.00970 A30 2.09313 -0.00502 -0.00130 0.02903 0.03469 2.12782 D1 0.15538 0.00010 0.17861 0.25987 0.43191 0.58729 D2 2.29777 0.00100 0.18572 0.26684 0.44753 2.74530 D3 -1.98197 -0.00058 0.17732 0.24998 0.42587 -1.55610 D4 2.29617 0.00022 0.18392 0.26628 0.44493 2.74110 D5 -1.84462 0.00112 0.19104 0.27325 0.46055 -1.38408 D6 0.15883 -0.00046 0.18263 0.25639 0.43888 0.59771 D7 -1.97897 -0.00030 0.18074 0.25639 0.43600 -1.54297 D8 0.16343 0.00060 0.18785 0.26336 0.45162 0.61504 D9 2.16687 -0.00099 0.17945 0.24649 0.42996 2.59683 D10 -0.09521 -0.00074 -0.11015 -0.14496 -0.25545 -0.35066 D11 3.05336 -0.00052 -0.10158 -0.13553 -0.23656 2.81680 D12 -2.23567 -0.00217 -0.11507 -0.14627 -0.26057 -2.49623 D13 0.91291 -0.00194 -0.10650 -0.13683 -0.24168 0.67123 D14 2.04617 0.00130 -0.10416 -0.13739 -0.24511 1.80105 D15 -1.08845 0.00153 -0.09559 -0.12795 -0.22622 -1.31467 D16 -0.12208 -0.00015 -0.13970 -0.23050 -0.36893 -0.49101 D17 2.01791 0.00080 -0.13530 -0.21784 -0.35292 1.66499 D18 -2.26171 -0.00070 -0.14369 -0.23676 -0.37759 -2.63931 D19 -2.26414 -0.00100 -0.14644 -0.23771 -0.38313 -2.64727 D20 -0.12415 -0.00006 -0.14203 -0.22506 -0.36713 -0.49128 D21 1.87941 -0.00156 -0.15043 -0.24398 -0.39180 1.48761 D22 2.01548 0.00048 -0.13816 -0.22012 -0.36085 1.65463 D23 -2.12771 0.00143 -0.13376 -0.20747 -0.34485 -2.47256 D24 -0.12415 -0.00008 -0.14215 -0.22639 -0.36952 -0.49367 D25 0.02693 0.00072 0.03038 0.08221 0.11351 0.14044 D26 2.16260 0.00074 0.02981 0.08494 0.11507 2.27767 D27 -2.11281 0.00019 0.02626 0.07381 0.10155 -2.01126 D28 -2.11392 -0.00045 0.02499 0.06964 0.09622 -2.01771 D29 0.02175 -0.00042 0.02441 0.07237 0.09777 0.11952 D30 2.02952 -0.00097 0.02087 0.06124 0.08426 2.11378 D31 2.16583 0.00115 0.03353 0.08734 0.11980 2.28563 D32 -1.98168 0.00117 0.03296 0.09007 0.12135 -1.86032 D33 0.02609 0.00062 0.02941 0.07895 0.10784 0.13393 D34 0.03681 0.00045 0.04220 0.03659 0.08060 0.11741 D35 -3.10984 0.00004 0.03662 0.03010 0.06817 -3.04167 D36 -2.10335 -0.00129 0.03761 0.03343 0.07248 -2.03087 D37 1.03319 -0.00170 0.03203 0.02695 0.06004 1.09323 D38 2.17878 0.00226 0.04890 0.04450 0.09384 2.27262 D39 -0.96786 0.00186 0.04332 0.03801 0.08140 -0.88646 D40 -0.00206 -0.00026 -0.00162 -0.00429 -0.00476 -0.00682 D41 3.13244 -0.00050 -0.01033 -0.01409 -0.02525 3.10718 D42 -3.13851 0.00016 0.00406 0.00246 0.00874 -3.12977 D43 -0.00402 -0.00008 -0.00465 -0.00734 -0.01175 -0.01577 Item Value Threshold Converged? Maximum Force 0.074312 0.000450 NO RMS Force 0.016811 0.000300 NO Maximum Displacement 0.723309 0.001800 NO RMS Displacement 0.183924 0.001200 NO Predicted change in Energy=-2.384603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956511 0.182990 0.151296 2 6 0 0.518329 0.168915 -0.174542 3 6 0 1.287231 1.444460 0.094882 4 6 0 0.518159 2.750885 0.023814 5 6 0 -0.961072 2.640515 -0.122333 6 6 0 -1.625375 1.490163 -0.061767 7 1 0 -1.465498 -0.602364 -0.449580 8 1 0 0.997986 -0.664570 0.380277 9 1 0 1.762746 1.369592 1.096631 10 1 0 0.729180 3.349836 0.938595 11 1 0 -1.477009 3.590228 -0.269057 12 1 0 -2.712246 1.447126 -0.141272 13 1 0 -1.119697 -0.117490 1.211942 14 1 0 0.642230 -0.094839 -1.247887 15 1 0 2.135344 1.495165 -0.620766 16 1 0 0.914778 3.360567 -0.818630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510471 0.000000 3 C 2.574659 1.513544 0.000000 4 C 2.963948 2.589578 1.517653 0.000000 5 C 2.472716 2.881000 2.555895 1.490525 0.000000 6 C 1.483737 2.520690 2.917174 2.488269 1.329766 7 H 1.112161 2.146180 3.473247 3.924700 3.298151 8 H 2.142627 1.110222 2.147817 3.467367 3.874805 9 H 3.113847 2.146178 1.111405 2.146603 3.243502 10 H 3.672915 3.376654 2.157252 1.113597 2.117937 11 H 3.472302 3.961778 3.518209 2.184253 1.090721 12 H 2.183172 3.474412 4.006444 3.487485 2.119232 13 H 1.114400 2.165062 3.079093 3.510242 3.067906 14 H 2.142633 1.112199 2.142077 3.119417 3.364463 15 H 3.446367 2.138409 1.110863 2.146533 3.338870 16 H 3.813066 3.280040 2.155155 1.112982 2.126527 6 7 8 9 10 6 C 0.000000 7 H 2.134157 0.000000 8 H 3.423492 2.600248 0.000000 9 H 3.582707 4.086678 2.288195 0.000000 10 H 3.162759 4.729009 4.061949 2.239330 0.000000 11 H 2.115480 4.196492 4.964931 4.158405 2.526555 12 H 1.090624 2.418645 4.300825 4.643701 4.077969 13 H 2.112485 1.765031 2.339988 3.245487 3.938962 14 H 3.010174 2.310280 1.761270 2.982764 4.080938 15 H 3.802040 4.170731 2.638204 1.761831 2.801555 16 H 3.244014 4.637535 4.200717 2.889853 1.767032 11 12 13 14 15 11 H 0.000000 12 H 2.476898 0.000000 13 H 4.008516 2.610636 0.000000 14 H 4.362224 3.854188 3.025832 0.000000 15 H 4.190714 4.871483 4.068755 2.269533 0.000000 16 H 2.464836 4.156365 4.512116 3.492617 2.238003 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 1.474750 -0.034695 -0.154436 2 6 0 0.652423 -1.252707 0.194489 3 6 0 -0.833391 -1.173209 -0.082731 4 6 0 -1.477802 0.200291 -0.043951 5 6 0 -0.552191 1.361897 0.080861 6 6 0 0.772575 1.259598 0.027853 7 1 0 2.407890 -0.044883 0.450582 8 1 0 1.071822 -2.130918 -0.339779 9 1 0 -1.035997 -1.629533 -1.075677 10 1 0 -2.087600 0.344392 -0.964537 11 1 0 -1.045391 2.326820 0.204762 12 1 0 1.421371 2.133969 0.091097 13 1 0 1.819180 -0.092531 -1.212694 14 1 0 0.795831 -1.480606 1.273601 15 1 0 -1.356942 -1.829028 0.645150 16 1 0 -2.208346 0.235268 0.794984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6917417 4.5726891 2.4886356 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 146.3315101567 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999406 0.003811 0.001067 0.034243 Ang= 3.95 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) = 0.116390470907E-03 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 -0.011950738 -0.009157071 0.007237017 2 6 0.007858287 -0.012868770 -0.010123082 3 6 0.014639466 0.000804808 0.007326639 4 6 -0.001505627 0.012753630 -0.002346122 5 6 -0.001587706 0.006823251 -0.000270249 6 6 -0.008582400 0.001454682 -0.001158045 7 1 -0.000773417 -0.000302855 0.000205921 8 1 0.000925296 -0.000804296 -0.000255719 9 1 -0.000185058 -0.000007485 0.000540797 10 1 0.000059056 0.000336468 -0.000075472 11 1 0.000248516 -0.000049431 -0.000226535 12 1 0.000333999 0.000344977 -0.000778640 13 1 0.000548774 0.000126138 0.000540119 14 1 -0.000613116 0.000154567 -0.000872882 15 1 0.001197598 -0.000064706 0.000392875 16 1 -0.000612929 0.000456094 -0.000136623 ------------------------------------------------------------------- Cartesian Forces: Max 0.014639466 RMS 0.004962111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016886948 RMS 0.003393095 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= -2.70D-02 DEPred=-2.38D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.89D+00 DXNew= 8.4853D-01 5.6638D+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 --- 0.03087 0.03229 0.03403 0.03643 0.03688 Eigenvalues --- 0.03752 0.03857 0.04201 0.08796 0.10122 Eigenvalues --- 0.10190 0.10545 0.10548 0.10843 0.10915 Eigenvalues --- 0.11050 0.12305 0.13610 0.16109 0.16957 Eigenvalues --- 0.17524 0.26007 0.27125 0.29073 0.29130 Eigenvalues --- 0.29147 0.29231 0.29853 0.30267 0.31256 Eigenvalues --- 0.31523 0.47691 0.56432 0.60724 0.61893 Eigenvalues --- 0.68962 0.69867 RFO step: Lambda=-4.82583513D-03 EMin=-1.46568288D-03 Quartic linear search produced a step of 0.33155. Iteration 1 RMS(Cart)= 0.10126691 RMS(Int)= 0.07109232 Iteration 2 RMS(Cart)= 0.06975515 RMS(Int)= 0.00688367 Iteration 3 RMS(Cart)= 0.00338511 RMS(Int)= 0.00633938 Iteration 4 RMS(Cart)= 0.00000620 RMS(Int)= 0.00633938 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00633938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85438 0.01689 0.03254 -0.01285 0.01389 2.86827 R2 2.80386 0.01046 0.02609 -0.00917 0.01731 2.82116 R3 2.10168 0.00046 0.01258 -0.01447 -0.00189 2.09979 R4 2.10591 0.00040 0.01352 -0.01583 -0.00232 2.10360 R5 2.86018 0.01627 0.03414 -0.01612 0.01136 2.87154 R6 2.09802 0.00088 0.01218 -0.01332 -0.00114 2.09688 R7 2.10175 0.00074 0.01298 -0.01550 -0.00252 2.09924 R8 2.86795 0.01492 0.03661 -0.01089 0.02536 2.89331 R9 2.10025 0.00041 0.01263 -0.01533 -0.00271 2.09755 R10 2.09923 0.00066 0.01245 -0.01393 -0.00149 2.09774 R11 2.81668 0.00574 0.03005 -0.01090 0.02582 2.84251 R12 2.10439 0.00013 0.01319 -0.01401 -0.00082 2.10357 R13 2.10323 0.00013 0.01292 -0.01467 -0.00175 2.10148 R14 2.51289 0.00886 -0.01816 0.04017 0.02859 2.54148 R15 2.06116 -0.00013 -0.00264 0.00026 -0.00238 2.05879 R16 2.06098 -0.00029 -0.00265 -0.00112 -0.00377 2.05721 A1 2.00137 -0.00123 -0.02291 -0.01756 -0.06174 1.93963 A2 1.90047 0.00060 0.00669 -0.00189 0.01236 1.91282 A3 1.92387 0.00018 0.01242 -0.00212 0.01497 1.93883 A4 1.91583 -0.00008 0.01156 -0.00246 0.01767 1.93350 A5 1.88411 0.00078 0.00390 0.01232 0.02129 1.90539 A6 1.83050 -0.00016 -0.01106 0.01464 0.00043 1.83093 A7 2.03731 -0.00178 -0.01380 -0.03565 -0.07918 1.95813 A8 1.89762 0.00058 0.00643 0.00435 0.02073 1.91835 A9 1.89565 0.00052 0.00631 0.00837 0.02296 1.91861 A10 1.90101 0.00024 0.00734 -0.00180 0.01644 1.91745 A11 1.89131 0.00088 0.00501 0.01605 0.02841 1.91971 A12 1.82980 -0.00030 -0.01167 0.01389 -0.00264 1.82715 A13 2.04844 -0.00127 -0.01030 -0.02656 -0.06105 1.98738 A14 1.89761 0.00065 0.00636 0.00647 0.01928 1.91690 A15 1.88772 0.00020 0.00379 0.00288 0.01520 1.90292 A16 1.89337 0.00075 0.00553 0.00904 0.02114 1.91450 A17 1.89382 0.00010 0.00532 0.00182 0.01545 1.90927 A18 1.83080 -0.00036 -0.01139 0.01024 -0.00494 1.82586 A19 2.03059 0.00056 -0.01388 0.00027 -0.02485 2.00574 A20 1.90551 0.00015 0.00739 -0.01065 -0.00077 1.90474 A21 1.90330 0.00023 0.00696 0.00263 0.01354 1.91684 A22 1.88434 -0.00064 0.00334 0.00011 0.00828 1.89262 A23 1.89653 -0.00028 0.00620 -0.00218 0.00647 1.90300 A24 1.83343 -0.00009 -0.01017 0.01106 -0.00059 1.83284 A25 2.15960 0.00164 0.01039 -0.00992 -0.00336 2.15625 A26 2.00221 -0.00101 -0.01994 0.01824 0.00022 2.00243 A27 2.12124 -0.00063 0.00950 -0.00826 0.00315 2.12439 A28 2.14537 0.00135 0.00600 -0.01555 -0.01971 2.12566 A29 2.00970 -0.00023 -0.01759 0.02487 0.01229 2.02200 A30 2.12782 -0.00112 0.01150 -0.00898 0.00759 2.13541 D1 0.58729 0.00076 0.14320 0.19183 0.32860 0.91589 D2 2.74530 0.00023 0.14838 0.16656 0.30951 3.05481 D3 -1.55610 0.00045 0.14120 0.18944 0.32998 -1.22612 D4 2.74110 0.00024 0.14752 0.17463 0.31766 3.05877 D5 -1.38408 -0.00029 0.15269 0.14935 0.29857 -1.08550 D6 0.59771 -0.00007 0.14551 0.17224 0.31905 0.91676 D7 -1.54297 0.00049 0.14456 0.18993 0.33373 -1.20924 D8 0.61504 -0.00004 0.14973 0.16466 0.31464 0.92968 D9 2.59683 0.00018 0.14255 0.18754 0.33511 2.93194 D10 -0.35066 -0.00056 -0.08470 -0.04525 -0.12633 -0.47699 D11 2.81680 -0.00062 -0.07843 -0.06018 -0.13569 2.68111 D12 -2.49623 -0.00039 -0.08639 -0.02810 -0.11167 -2.60790 D13 0.67123 -0.00045 -0.08013 -0.04303 -0.12103 0.55020 D14 1.80105 -0.00058 -0.08127 -0.05071 -0.13354 1.66752 D15 -1.31467 -0.00064 -0.07500 -0.06563 -0.14290 -1.45757 D16 -0.49101 -0.00116 -0.12232 -0.26907 -0.38672 -0.87773 D17 1.66499 -0.00054 -0.11701 -0.27128 -0.38801 1.27698 D18 -2.63931 -0.00053 -0.12519 -0.25456 -0.37573 -3.01504 D19 -2.64727 -0.00080 -0.12703 -0.24685 -0.36988 -3.01716 D20 -0.49128 -0.00018 -0.12172 -0.24906 -0.37117 -0.86245 D21 1.48761 -0.00017 -0.12990 -0.23234 -0.35889 1.12872 D22 1.65463 -0.00103 -0.11964 -0.27057 -0.39097 1.26366 D23 -2.47256 -0.00041 -0.11433 -0.27277 -0.39226 -2.86482 D24 -0.49367 -0.00041 -0.12251 -0.25606 -0.37998 -0.87366 D25 0.14044 0.00101 0.03764 0.20014 0.23417 0.37461 D26 2.27767 0.00069 0.03815 0.19187 0.22676 2.50443 D27 -2.01126 0.00079 0.03367 0.20071 0.23297 -1.77829 D28 -2.01771 0.00044 0.03190 0.20359 0.23631 -1.78139 D29 0.11952 0.00012 0.03242 0.19532 0.22890 0.34843 D30 2.11378 0.00022 0.02794 0.20415 0.23511 2.34889 D31 2.28563 0.00043 0.03972 0.18605 0.22280 2.50844 D32 -1.86032 0.00011 0.04023 0.17778 0.21540 -1.64493 D33 0.13393 0.00021 0.03575 0.18661 0.22161 0.35554 D34 0.11741 0.00027 0.02672 -0.05876 -0.03354 0.08387 D35 -3.04167 0.00001 0.02260 -0.05568 -0.03278 -3.07445 D36 -2.03087 0.00019 0.02403 -0.04495 -0.02162 -2.05249 D37 1.09323 -0.00008 0.01991 -0.04187 -0.02086 1.07237 D38 2.27262 0.00076 0.03111 -0.05684 -0.02849 2.24413 D39 -0.88646 0.00049 0.02699 -0.05375 -0.02773 -0.91420 D40 -0.00682 -0.00035 -0.00158 -0.02071 -0.02056 -0.02739 D41 3.10718 -0.00027 -0.00837 -0.00431 -0.01056 3.09662 D42 -3.12977 -0.00007 0.00290 -0.02425 -0.02134 3.13207 D43 -0.01577 0.00001 -0.00390 -0.00786 -0.01134 -0.02711 Item Value Threshold Converged? Maximum Force 0.016887 0.000450 NO RMS Force 0.003393 0.000300 NO Maximum Displacement 0.717338 0.001800 NO RMS Displacement 0.163607 0.001200 NO Predicted change in Energy=-6.600695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925142 0.177494 0.228638 2 6 0 0.499018 0.204733 -0.295587 3 6 0 1.269271 1.417982 0.198152 4 6 0 0.534221 2.744970 -0.009192 5 6 0 -0.956190 2.625061 -0.173152 6 6 0 -1.626353 1.465443 -0.051049 7 1 0 -1.472962 -0.676231 -0.224932 8 1 0 1.028631 -0.724240 0.000678 9 1 0 1.520174 1.293214 1.272173 10 1 0 0.740546 3.415300 0.855228 11 1 0 -1.468225 3.562865 -0.385930 12 1 0 -2.710340 1.407664 -0.133209 13 1 0 -0.944979 -0.019135 1.324130 14 1 0 0.494115 0.184171 -1.406254 15 1 0 2.252121 1.456723 -0.316411 16 1 0 0.954668 3.275165 -0.891681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517822 0.000000 3 C 2.520950 1.519553 0.000000 4 C 2.962809 2.556573 1.531074 0.000000 5 C 2.480521 2.826766 2.558825 1.504189 0.000000 6 C 1.492895 2.483222 2.906716 2.511379 1.344895 7 H 1.111160 2.160970 3.476287 3.972397 3.341895 8 H 2.163867 1.109619 2.164721 3.504277 3.897121 9 H 2.883290 2.164583 1.109973 2.172923 3.161512 10 H 3.694661 3.419130 2.168082 1.113164 2.135639 11 H 3.483298 3.892975 3.526409 2.195603 1.089463 12 H 2.197995 3.431236 3.993396 3.511544 2.135578 13 H 1.113175 2.181451 2.869850 3.406766 3.038709 14 H 2.164996 1.110868 2.167319 2.917375 3.095459 15 H 3.468213 2.154364 1.110076 2.169134 3.417425 16 H 3.792672 3.160775 2.176198 1.112056 2.142497 6 7 8 9 10 6 C 0.000000 7 H 2.154189 0.000000 8 H 3.441850 2.512205 0.000000 9 H 3.417779 3.883155 2.434837 0.000000 10 H 3.197732 4.775666 4.236631 2.298893 0.000000 11 H 2.129866 4.242154 4.976246 4.102578 2.537896 12 H 1.088630 2.425311 4.306140 4.459309 4.112933 13 H 2.135266 1.763557 2.478676 2.793194 3.854375 14 H 2.823938 2.450552 1.757947 3.075181 3.951610 15 H 3.887551 4.293495 2.520728 1.756725 2.737448 16 H 3.262426 4.685239 4.098416 2.988342 1.765553 11 12 13 14 15 11 H 0.000000 12 H 2.500321 0.000000 13 H 4.003600 2.697423 0.000000 14 H 4.038243 3.658703 3.093109 0.000000 15 H 4.275703 4.966083 3.884711 2.428524 0.000000 16 H 2.491779 4.182717 4.401237 3.167196 2.306740 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 1.456167 -0.133413 -0.219838 2 6 0 0.569855 -1.234505 0.333184 3 6 0 -0.857058 -1.134695 -0.179650 4 6 0 -1.474314 0.258082 -0.026841 5 6 0 -0.481523 1.379887 0.109201 6 6 0 0.848860 1.211355 0.007124 7 1 0 2.462609 -0.195350 0.246977 8 1 0 0.994528 -2.226731 0.075511 9 1 0 -0.897342 -1.446950 -1.244035 10 1 0 -2.124108 0.467655 -0.906035 11 1 0 -0.922945 2.360539 0.283552 12 1 0 1.547849 2.043705 0.068140 13 1 0 1.636718 -0.273827 -1.309262 14 1 0 0.577286 -1.204702 1.443627 15 1 0 -1.486271 -1.877305 0.354101 16 1 0 -2.160242 0.272702 0.848350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7163270 4.5499846 2.5410433 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 146.4342981279 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.005112 0.002691 0.024166 Ang= 2.85 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) = -0.398478259606E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 -0.009454302 -0.006005300 0.003307137 2 6 0.007374398 -0.009716092 -0.006160159 3 6 0.009561361 0.002804361 0.003849919 4 6 -0.004213689 0.005281149 -0.002048883 5 6 -0.003259386 -0.007602219 0.002598210 6 6 0.002467678 0.012804152 -0.000508468 7 1 -0.000445388 0.000985023 0.000137359 8 1 0.000149989 0.000355988 0.000332225 9 1 -0.001978236 0.000042310 -0.000209320 10 1 -0.000521790 -0.000458402 -0.000804895 11 1 0.000415854 -0.000945444 0.000223486 12 1 0.001224613 0.000736322 -0.000835044 13 1 0.001012514 0.000854356 -0.000662865 14 1 -0.000986991 0.001439852 0.000417851 15 1 -0.000215485 0.000617624 0.000237732 16 1 -0.001131139 -0.001193680 0.000125715 ------------------------------------------------------------------- Cartesian Forces: Max 0.012804152 RMS 0.003956907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010091324 RMS 0.002075138 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= -4.10D-03 DEPred=-6.60D-03 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 1.68D+00 DXNew= 1.4270D+00 5.0382D+00 Trust test= 6.21D-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 0.00138 0.00432 0.01923 0.01960 Eigenvalues --- 0.03085 0.03223 0.03420 0.03651 0.03689 Eigenvalues --- 0.03826 0.04011 0.04218 0.08769 0.10079 Eigenvalues --- 0.10154 0.10515 0.10536 0.10848 0.10903 Eigenvalues --- 0.11055 0.12271 0.13572 0.15150 0.15318 Eigenvalues --- 0.16936 0.26051 0.27096 0.29074 0.29129 Eigenvalues --- 0.29147 0.29231 0.29856 0.30639 0.31299 Eigenvalues --- 0.31398 0.54737 0.60193 0.61920 0.67486 Eigenvalues --- 0.69850 1.17342 RFO step: Lambda=-2.42677576D-03 EMin=-1.12877733D-03 Quartic linear search produced a step of 0.10814. Iteration 1 RMS(Cart)= 0.10441655 RMS(Int)= 0.02123194 Iteration 2 RMS(Cart)= 0.02121793 RMS(Int)= 0.00243376 Iteration 3 RMS(Cart)= 0.00034274 RMS(Int)= 0.00241316 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00241316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86827 0.01009 0.00150 0.02882 0.03045 2.89872 R2 2.82116 0.00497 0.00187 0.02242 0.02616 2.84733 R3 2.09979 -0.00059 -0.00020 -0.00446 -0.00466 2.09513 R4 2.10360 -0.00082 -0.00025 -0.00242 -0.00267 2.10093 R5 2.87154 0.00810 0.00123 0.01617 0.01640 2.88794 R6 2.09688 -0.00014 -0.00012 -0.00445 -0.00458 2.09230 R7 2.09924 -0.00044 -0.00027 -0.00202 -0.00229 2.09695 R8 2.89331 0.00507 0.00274 0.00481 0.00564 2.89895 R9 2.09755 -0.00065 -0.00029 -0.00155 -0.00185 2.09570 R10 2.09774 -0.00028 -0.00016 -0.00410 -0.00426 2.09348 R11 2.84251 -0.00195 0.00279 -0.00489 -0.00241 2.84010 R12 2.10357 -0.00100 -0.00009 -0.00283 -0.00292 2.10066 R13 2.10148 -0.00110 -0.00019 -0.00091 -0.00110 2.10038 R14 2.54148 -0.00961 0.00309 -0.01542 -0.01092 2.53057 R15 2.05879 -0.00105 -0.00026 -0.00112 -0.00138 2.05741 R16 2.05721 -0.00120 -0.00041 -0.00294 -0.00335 2.05386 A1 1.93963 -0.00135 -0.00668 0.02006 0.00820 1.94782 A2 1.91282 0.00095 0.00134 0.00360 0.00685 1.91967 A3 1.93883 -0.00017 0.00162 -0.02372 -0.02104 1.91779 A4 1.93350 0.00021 0.00191 -0.00998 -0.00641 1.92708 A5 1.90539 0.00026 0.00230 -0.00830 -0.00448 1.90092 A6 1.83093 0.00021 0.00005 0.01755 0.01691 1.84784 A7 1.95813 -0.00248 -0.00856 0.00313 -0.01259 1.94554 A8 1.91835 0.00132 0.00224 -0.00161 0.00381 1.92217 A9 1.91861 0.00002 0.00248 -0.01088 -0.00738 1.91123 A10 1.91745 0.00104 0.00178 -0.00160 0.00240 1.91985 A11 1.91971 0.00012 0.00307 -0.01050 -0.00548 1.91424 A12 1.82715 0.00019 -0.00029 0.02261 0.02117 1.84833 A13 1.98738 -0.00252 -0.00660 -0.01288 -0.02887 1.95852 A14 1.91690 0.00099 0.00209 -0.00911 -0.00457 1.91233 A15 1.90292 0.00072 0.00164 0.01014 0.01488 1.91779 A16 1.91450 0.00017 0.00229 -0.00121 0.00266 1.91717 A17 1.90927 0.00076 0.00167 0.00010 0.00568 1.91494 A18 1.82586 0.00011 -0.00053 0.01551 0.01349 1.83936 A19 2.00574 0.00161 -0.00269 -0.00829 -0.02125 1.98449 A20 1.90474 -0.00007 -0.00008 -0.00617 -0.00330 1.90144 A21 1.91684 -0.00051 0.00146 0.00794 0.01219 1.92903 A22 1.89262 -0.00138 0.00090 0.01060 0.01493 1.90755 A23 1.90300 -0.00028 0.00070 -0.00962 -0.00588 1.89712 A24 1.83284 0.00053 -0.00006 0.00698 0.00562 1.83847 A25 2.15625 0.00272 -0.00036 0.01113 0.00421 2.16045 A26 2.00243 -0.00127 0.00002 -0.00933 -0.00625 1.99618 A27 2.12439 -0.00145 0.00034 -0.00134 0.00207 2.12646 A28 2.12566 0.00188 -0.00213 0.02640 0.01992 2.14558 A29 2.02200 -0.00010 0.00133 -0.01334 -0.01001 2.01198 A30 2.13541 -0.00178 0.00082 -0.01265 -0.00985 2.12556 D1 0.91589 -0.00125 0.03554 -0.11846 -0.08385 0.83204 D2 3.05481 -0.00068 0.03347 -0.11951 -0.08673 2.96808 D3 -1.22612 0.00030 0.03569 -0.09934 -0.06324 -1.28935 D4 3.05877 -0.00124 0.03435 -0.11513 -0.08165 2.97712 D5 -1.08550 -0.00068 0.03229 -0.11618 -0.08453 -1.17003 D6 0.91676 0.00030 0.03450 -0.09601 -0.06103 0.85573 D7 -1.20924 -0.00052 0.03609 -0.10532 -0.06928 -1.27852 D8 0.92968 0.00005 0.03403 -0.10637 -0.07217 0.85751 D9 2.93194 0.00103 0.03624 -0.08620 -0.04867 2.88327 D10 -0.47699 0.00013 -0.01366 0.14735 0.13451 -0.34248 D11 2.68111 -0.00008 -0.01467 0.11996 0.10597 2.78708 D12 -2.60790 -0.00029 -0.01208 0.13584 0.12458 -2.48332 D13 0.55020 -0.00050 -0.01309 0.10845 0.09604 0.64624 D14 1.66752 -0.00080 -0.01444 0.12507 0.11038 1.77789 D15 -1.45757 -0.00102 -0.01545 0.09768 0.08184 -1.37573 D16 -0.87773 0.00111 -0.04182 -0.07533 -0.11448 -0.99220 D17 1.27698 0.00027 -0.04196 -0.09325 -0.13465 1.14233 D18 -3.01504 0.00133 -0.04063 -0.07411 -0.11273 -3.12778 D19 -3.01716 0.00038 -0.04000 -0.07428 -0.11241 -3.12957 D20 -0.86245 -0.00045 -0.04014 -0.09220 -0.13258 -0.99503 D21 1.12872 0.00061 -0.03881 -0.07306 -0.11067 1.01804 D22 1.26366 -0.00050 -0.04228 -0.09467 -0.13621 1.12744 D23 -2.86482 -0.00134 -0.04242 -0.11259 -0.15639 -3.02120 D24 -0.87366 -0.00028 -0.04109 -0.09345 -0.13447 -1.00813 D25 0.37461 0.00103 0.02532 0.22653 0.25055 0.62516 D26 2.50443 0.00029 0.02452 0.22985 0.25276 2.75719 D27 -1.77829 0.00061 0.02519 0.23911 0.26436 -1.51393 D28 -1.78139 0.00141 0.02555 0.24871 0.27477 -1.50662 D29 0.34843 0.00068 0.02475 0.25203 0.27698 0.62541 D30 2.34889 0.00100 0.02543 0.26129 0.28858 2.63748 D31 2.50844 0.00077 0.02409 0.23078 0.25392 2.76235 D32 -1.64493 0.00003 0.02329 0.23410 0.25612 -1.38880 D33 0.35554 0.00035 0.02396 0.24337 0.26773 0.62327 D34 0.08387 -0.00005 -0.00363 -0.20703 -0.21061 -0.12673 D35 -3.07445 -0.00018 -0.00354 -0.17594 -0.17919 3.02955 D36 -2.05249 -0.00002 -0.00234 -0.20136 -0.20289 -2.25538 D37 1.07237 -0.00015 -0.00226 -0.17027 -0.17147 0.90090 D38 2.24413 0.00023 -0.00308 -0.21017 -0.21431 2.02982 D39 -0.91420 0.00010 -0.00300 -0.17907 -0.18289 -1.09709 D40 -0.02739 -0.00036 -0.00222 0.01295 0.01129 -0.01610 D41 3.09662 -0.00011 -0.00114 0.04215 0.04167 3.13829 D42 3.13207 -0.00023 -0.00231 -0.02020 -0.02233 3.10974 D43 -0.02711 0.00002 -0.00123 0.00901 0.00806 -0.01905 Item Value Threshold Converged? Maximum Force 0.010091 0.000450 NO RMS Force 0.002075 0.000300 NO Maximum Displacement 0.411124 0.001800 NO RMS Displacement 0.117609 0.001200 NO Predicted change in Energy=-2.631196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927991 0.148466 0.180002 2 6 0 0.526754 0.208357 -0.302791 3 6 0 1.253915 1.427946 0.262301 4 6 0 0.544402 2.741408 -0.090893 5 6 0 -0.954567 2.633495 -0.105116 6 6 0 -1.619240 1.478232 0.024562 7 1 0 -1.478244 -0.640236 -0.371697 8 1 0 1.061725 -0.717774 -0.016484 9 1 0 1.340756 1.331292 1.363659 10 1 0 0.849454 3.523610 0.637671 11 1 0 -1.471921 3.581091 -0.245635 12 1 0 -2.705293 1.438146 0.012651 13 1 0 -0.959143 -0.150974 1.250228 14 1 0 0.548040 0.241287 -1.411755 15 1 0 2.295698 1.453070 -0.113628 16 1 0 0.884230 3.113761 -1.081472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533935 0.000000 3 C 2.530722 1.528231 0.000000 4 C 2.994106 2.541960 1.534059 0.000000 5 C 2.501473 2.848628 2.542782 1.502916 0.000000 6 C 1.506740 2.514961 2.883413 2.508046 1.339119 7 H 1.108694 2.178273 3.484827 3.950375 3.326051 8 H 2.178978 1.107197 2.172273 3.498442 3.912070 9 H 2.819101 2.168096 1.108997 2.176770 3.020189 10 H 3.841922 3.461142 2.167095 1.111621 2.144418 11 H 3.501420 3.920880 3.510586 2.189651 1.088733 12 H 2.202291 3.472465 3.967085 3.502818 2.123151 13 H 1.111764 2.179192 2.892510 3.524930 3.096812 14 H 2.172780 1.109657 2.169996 2.827596 3.112522 15 H 3.490040 2.171234 1.107820 2.174251 3.457991 16 H 3.697084 3.029109 2.187319 1.111475 2.136610 6 7 8 9 10 6 C 0.000000 7 H 2.159817 0.000000 8 H 3.465790 2.565858 0.000000 9 H 3.252130 3.852939 2.486227 0.000000 10 H 3.264035 4.875921 4.296779 2.361079 0.000000 11 H 2.125259 4.223214 4.995209 3.944943 2.484414 12 H 1.086858 2.443981 4.340422 4.266984 4.168457 13 H 2.142964 1.771859 2.451475 2.738524 4.141113 14 H 2.879261 2.442259 1.769308 3.085358 3.881319 15 H 3.917457 4.323328 2.498938 1.763270 2.634997 16 H 3.188359 4.491943 3.980749 3.060111 1.767665 11 12 13 14 15 11 H 0.000000 12 H 2.485987 0.000000 13 H 4.053252 2.665696 0.000000 14 H 4.073619 3.747744 3.084092 0.000000 15 H 4.329071 5.002608 3.876474 2.491558 0.000000 16 H 2.543319 4.109680 4.415127 2.910879 2.384713 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 1.490249 -0.010708 -0.155523 2 6 0 0.658161 -1.204589 0.329490 3 6 0 -0.750532 -1.182027 -0.262593 4 6 0 -1.493351 0.121499 0.057375 5 6 0 -0.606443 1.334753 0.070264 6 6 0 0.727641 1.283056 -0.033593 7 1 0 2.440213 0.045263 0.413369 8 1 0 1.164213 -2.153664 0.066711 9 1 0 -0.694036 -1.323261 -1.361107 10 1 0 -2.304313 0.267249 -0.688814 11 1 0 -1.137292 2.278125 0.186830 12 1 0 1.337924 2.182341 -0.023556 13 1 0 1.780609 -0.159098 -1.218391 14 1 0 0.598112 -1.188690 1.437407 15 1 0 -1.331930 -2.045977 0.115340 16 1 0 -2.007852 0.045809 1.039686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7046038 4.5273118 2.5331129 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 146.3115083120 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999039 -0.005397 0.002878 -0.043394 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) = -0.572207182540E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 -0.002511032 0.003423992 0.001415180 2 6 0.000538266 -0.003807096 -0.003110837 3 6 0.003784215 0.000810695 0.001850473 4 6 -0.001841098 0.002621346 0.000255862 5 6 0.000482120 -0.002979835 0.000713674 6 6 0.003612348 -0.000689600 -0.001619097 7 1 0.000257074 0.001077303 0.000226017 8 1 -0.000560557 0.000376530 -0.000075956 9 1 -0.001179763 0.000396354 -0.000490218 10 1 -0.000592413 -0.000155695 -0.000717589 11 1 -0.000437159 -0.000284948 0.000822196 12 1 -0.000155518 -0.000177560 0.000357773 13 1 -0.000286266 0.000526852 -0.000782444 14 1 -0.000316681 0.000315637 0.000801766 15 1 -0.000520726 0.000103831 -0.000022490 16 1 -0.000272810 -0.001557807 0.000375691 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807096 RMS 0.001508852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004340617 RMS 0.000841295 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= -1.74D-03 DEPred=-2.63D-03 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 2.4000D+00 3.2005D+00 Trust test= 6.60D-01 RLast= 1.07D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00152 0.00451 0.01948 0.01986 Eigenvalues --- 0.03091 0.03222 0.03455 0.03672 0.03716 Eigenvalues --- 0.03869 0.04167 0.05277 0.08772 0.10065 Eigenvalues --- 0.10133 0.10527 0.10531 0.10884 0.10956 Eigenvalues --- 0.11174 0.12341 0.13559 0.14736 0.15182 Eigenvalues --- 0.16729 0.26095 0.27190 0.29078 0.29134 Eigenvalues --- 0.29146 0.29233 0.29890 0.30798 0.31380 Eigenvalues --- 0.32464 0.59003 0.61687 0.67725 0.69530 Eigenvalues --- 1.02608 2.19346 RFO step: Lambda=-4.18877064D-04 EMin= 1.17339004D-03 Quartic linear search produced a step of 0.36228. Iteration 1 RMS(Cart)= 0.05743062 RMS(Int)= 0.00238232 Iteration 2 RMS(Cart)= 0.00244055 RMS(Int)= 0.00122171 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00122171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89872 0.00082 0.01103 0.00256 0.01411 2.91283 R2 2.84733 -0.00434 0.00948 -0.00825 0.00239 2.84972 R3 2.09513 -0.00101 -0.00169 -0.00167 -0.00336 2.09176 R4 2.10093 -0.00089 -0.00097 -0.00235 -0.00332 2.09761 R5 2.88794 0.00266 0.00594 0.00680 0.01258 2.90052 R6 2.09230 -0.00061 -0.00166 -0.00329 -0.00495 2.08735 R7 2.09695 -0.00080 -0.00083 -0.00478 -0.00561 2.09134 R8 2.89895 0.00107 0.00204 0.00585 0.00667 2.90562 R9 2.09570 -0.00061 -0.00067 -0.00314 -0.00381 2.09189 R10 2.09348 -0.00048 -0.00154 -0.00341 -0.00496 2.08852 R11 2.84010 -0.00159 -0.00087 -0.00065 -0.00219 2.83791 R12 2.10066 -0.00074 -0.00106 -0.00499 -0.00605 2.09461 R13 2.10038 -0.00094 -0.00040 -0.00154 -0.00194 2.09844 R14 2.53057 -0.00354 -0.00395 -0.00232 -0.00584 2.52472 R15 2.05741 -0.00015 -0.00050 0.00060 0.00010 2.05751 R16 2.05386 0.00016 -0.00121 0.00288 0.00167 2.05553 A1 1.94782 0.00072 0.00297 0.00228 0.00359 1.95142 A2 1.91967 -0.00023 0.00248 -0.00365 -0.00051 1.91916 A3 1.91779 0.00027 -0.00762 0.00460 -0.00273 1.91506 A4 1.92708 -0.00064 -0.00232 -0.00086 -0.00268 1.92440 A5 1.90092 -0.00035 -0.00162 -0.00217 -0.00329 1.89763 A6 1.84784 0.00020 0.00613 -0.00027 0.00565 1.85349 A7 1.94554 -0.00152 -0.00456 -0.01270 -0.01970 1.92584 A8 1.92217 0.00044 0.00138 -0.00065 0.00201 1.92418 A9 1.91123 0.00018 -0.00267 0.00417 0.00153 1.91276 A10 1.91985 0.00060 0.00087 0.00373 0.00526 1.92511 A11 1.91424 0.00047 -0.00198 0.00238 0.00100 1.91524 A12 1.84833 -0.00009 0.00767 0.00401 0.01129 1.85962 A13 1.95852 -0.00102 -0.01046 -0.00604 -0.02114 1.93738 A14 1.91233 0.00050 -0.00166 0.00080 0.00021 1.91254 A15 1.91779 0.00022 0.00539 -0.00137 0.00547 1.92326 A16 1.91717 -0.00037 0.00096 -0.00482 -0.00327 1.91390 A17 1.91494 0.00055 0.00206 0.00067 0.00470 1.91964 A18 1.83936 0.00021 0.00489 0.01186 0.01601 1.85536 A19 1.98449 -0.00029 -0.00770 -0.00372 -0.01740 1.96709 A20 1.90144 0.00049 -0.00119 0.00787 0.00866 1.91011 A21 1.92903 -0.00051 0.00442 -0.01240 -0.00678 1.92224 A22 1.90755 -0.00036 0.00541 0.00440 0.01175 1.91930 A23 1.89712 0.00044 -0.00213 -0.00331 -0.00383 1.89329 A24 1.83847 0.00027 0.00204 0.00824 0.00953 1.84800 A25 2.16045 0.00079 0.00152 -0.00078 -0.00324 2.15722 A26 1.99618 0.00018 -0.00226 0.00587 0.00546 2.00164 A27 2.12646 -0.00097 0.00075 -0.00513 -0.00250 2.12396 A28 2.14558 0.00092 0.00722 -0.00086 0.00417 2.14976 A29 2.01198 -0.00068 -0.00363 -0.00212 -0.00485 2.00713 A30 2.12556 -0.00024 -0.00357 0.00335 0.00069 2.12625 D1 0.83204 0.00022 -0.03038 0.01947 -0.01120 0.82084 D2 2.96808 0.00025 -0.03142 0.01509 -0.01647 2.95160 D3 -1.28935 0.00050 -0.02291 0.02199 -0.00071 -1.29006 D4 2.97712 -0.00027 -0.02958 0.01737 -0.01252 2.96460 D5 -1.17003 -0.00023 -0.03062 0.01298 -0.01779 -1.18783 D6 0.85573 0.00002 -0.02211 0.01988 -0.00203 0.85369 D7 -1.27852 0.00000 -0.02510 0.01759 -0.00756 -1.28608 D8 0.85751 0.00003 -0.02614 0.01321 -0.01283 0.84468 D9 2.88327 0.00028 -0.01763 0.02011 0.00293 2.88620 D10 -0.34248 -0.00052 0.04873 -0.03905 0.00996 -0.33252 D11 2.78708 -0.00027 0.03839 -0.00571 0.03300 2.82008 D12 -2.48332 -0.00027 0.04513 -0.03535 0.01003 -2.47329 D13 0.64624 -0.00002 0.03479 -0.00201 0.03307 0.67931 D14 1.77789 0.00005 0.03999 -0.03328 0.00663 1.78452 D15 -1.37573 0.00030 0.02965 0.00006 0.02966 -1.34607 D16 -0.99220 0.00056 -0.04147 -0.01692 -0.05707 -1.04927 D17 1.14233 -0.00025 -0.04878 -0.02661 -0.07509 1.06724 D18 -3.12778 0.00040 -0.04084 -0.01265 -0.05248 3.10293 D19 -3.12957 0.00062 -0.04072 -0.01004 -0.04991 3.10371 D20 -0.99503 -0.00019 -0.04803 -0.01973 -0.06793 -1.06296 D21 1.01804 0.00046 -0.04009 -0.00578 -0.04532 0.97272 D22 1.12744 0.00011 -0.04935 -0.01842 -0.06729 1.06015 D23 -3.02120 -0.00070 -0.05665 -0.02811 -0.08531 -3.10652 D24 -1.00813 -0.00005 -0.04872 -0.01416 -0.06270 -1.07083 D25 0.62516 0.00019 0.09077 0.03308 0.12331 0.74847 D26 2.75719 -0.00011 0.09157 0.04198 0.13282 2.89001 D27 -1.51393 0.00021 0.09577 0.04953 0.14550 -1.36842 D28 -1.50662 0.00051 0.09954 0.03960 0.13938 -1.36725 D29 0.62541 0.00021 0.10034 0.04850 0.14889 0.77429 D30 2.63748 0.00053 0.10455 0.05606 0.16157 2.79905 D31 2.76235 0.00016 0.09199 0.02767 0.11921 2.88156 D32 -1.38880 -0.00015 0.09279 0.03657 0.12872 -1.26008 D33 0.62327 0.00018 0.09699 0.04413 0.14140 0.76467 D34 -0.12673 -0.00011 -0.07630 -0.05037 -0.12625 -0.25298 D35 3.02955 -0.00030 -0.06491 -0.04771 -0.11222 2.91733 D36 -2.25538 -0.00028 -0.07350 -0.06119 -0.13398 -2.38936 D37 0.90090 -0.00047 -0.06212 -0.05854 -0.11995 0.78094 D38 2.02982 -0.00064 -0.07764 -0.07151 -0.14952 1.88030 D39 -1.09709 -0.00083 -0.06626 -0.06886 -0.13550 -1.23258 D40 -0.01610 -0.00014 0.00409 0.05442 0.05887 0.04277 D41 3.13829 -0.00040 0.01510 0.01899 0.03433 -3.11056 D42 3.10974 0.00008 -0.00809 0.05167 0.04395 -3.12949 D43 -0.01905 -0.00019 0.00292 0.01623 0.01942 0.00037 Item Value Threshold Converged? Maximum Force 0.004341 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.224880 0.001800 NO RMS Displacement 0.057650 0.001200 NO Predicted change in Energy=-4.489060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923336 0.145419 0.159526 2 6 0 0.542329 0.210711 -0.313212 3 6 0 1.245363 1.431889 0.295356 4 6 0 0.547819 2.735903 -0.125539 5 6 0 -0.949523 2.637922 -0.065239 6 6 0 -1.611232 1.481873 0.038006 7 1 0 -1.472831 -0.622445 -0.418140 8 1 0 1.075199 -0.716129 -0.035522 9 1 0 1.244467 1.348594 1.399197 10 1 0 0.899034 3.566708 0.518669 11 1 0 -1.470968 3.590739 -0.140662 12 1 0 -2.698176 1.442282 0.050847 13 1 0 -0.960719 -0.179479 1.220263 14 1 0 0.573585 0.273427 -1.417678 15 1 0 2.306364 1.454398 -0.013240 16 1 0 0.841200 3.009366 -1.161030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541401 0.000000 3 C 2.525215 1.534890 0.000000 4 C 2.992686 2.532163 1.537586 0.000000 5 C 2.502754 2.859803 2.530231 1.501756 0.000000 6 C 1.508005 2.525279 2.868599 2.502166 1.336026 7 H 1.106914 2.183124 3.481084 3.930286 3.320902 8 H 2.185052 1.104579 2.180004 3.493245 3.917913 9 H 2.771964 2.172584 1.106980 2.175952 2.936075 10 H 3.892973 3.475915 2.174228 1.108419 2.149594 11 H 3.501464 3.937986 3.497027 2.192368 1.088785 12 H 2.200846 3.485711 3.951125 3.498721 2.121513 13 H 1.110009 2.182418 2.884226 3.547721 3.096836 14 H 2.178240 1.106687 2.174351 2.781020 3.120863 15 H 3.489160 2.179119 1.105197 2.178840 3.464713 16 H 3.613813 2.939488 2.184683 1.110449 2.131999 6 7 8 9 10 6 C 0.000000 7 H 2.157633 0.000000 8 H 3.471819 2.578300 0.000000 9 H 3.166326 3.817253 2.519951 0.000000 10 H 3.298334 4.904321 4.322136 2.411366 0.000000 11 H 2.121064 4.222313 5.004312 3.843432 2.460123 12 H 1.087741 2.446327 4.347937 4.167885 4.203803 13 H 2.140325 1.772807 2.451520 2.688842 4.240853 14 H 2.890118 2.447342 1.772341 3.088827 3.834196 15 H 3.918027 4.331229 2.495487 1.770253 2.593330 16 H 3.128153 4.369975 3.898825 3.078238 1.770696 11 12 13 14 15 11 H 0.000000 12 H 2.481649 0.000000 13 H 4.040670 2.648849 0.000000 14 H 4.100674 3.771897 3.085117 0.000000 15 H 4.341477 5.004965 3.855504 2.523819 0.000000 16 H 2.593312 4.056055 4.368776 2.760950 2.425294 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 1.490925 0.052561 -0.136069 2 6 0 0.702925 -1.187828 0.329129 3 6 0 -0.695690 -1.199457 -0.303034 4 6 0 -1.492531 0.052642 0.098791 5 6 0 -0.667418 1.306333 0.046657 6 6 0 0.666154 1.310911 -0.034163 7 1 0 2.420091 0.154205 0.456870 8 1 0 1.250626 -2.109925 0.064830 9 1 0 -0.604226 -1.244818 -1.405296 10 1 0 -2.377465 0.154209 -0.560883 11 1 0 -1.239941 2.230390 0.108232 12 1 0 1.237173 2.236688 -0.041614 13 1 0 1.809766 -0.080091 -1.190993 14 1 0 0.614364 -1.179025 1.432232 15 1 0 -1.244032 -2.109750 0.000527 16 1 0 -1.892546 -0.062857 1.128230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7030164 4.5367626 2.5439007 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 146.3944683980 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.003517 -0.000156 -0.021554 Ang= -2.50 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) = -0.608043609839E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 0.000687244 0.003913765 -0.001605580 2 6 -0.002391880 0.000192091 0.001380671 3 6 0.000472684 -0.000002474 -0.000962368 4 6 -0.000437895 -0.000084579 0.001132627 5 6 0.000914630 0.000715569 -0.000938528 6 6 0.001553820 -0.004751224 0.000538947 7 1 0.000211958 0.000342133 0.000028723 8 1 -0.000335350 0.000074547 -0.000087201 9 1 -0.000082525 0.000160003 -0.000064620 10 1 -0.000152687 0.000085041 -0.000166371 11 1 -0.000139545 -0.000057174 0.000161006 12 1 0.000029111 -0.000126759 0.000532520 13 1 -0.000320940 0.000140393 -0.000302027 14 1 -0.000063082 -0.000169274 0.000133114 15 1 -0.000096328 0.000025844 0.000095131 16 1 0.000150787 -0.000457904 0.000123956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751224 RMS 0.001093876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004577714 RMS 0.000609184 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= -3.58D-04 DEPred=-4.49D-04 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 4.0363D+00 1.7096D+00 Trust test= 7.98D-01 RLast= 5.70D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00213 0.00480 0.01911 0.01965 Eigenvalues --- 0.03108 0.03213 0.03428 0.03588 0.03683 Eigenvalues --- 0.03903 0.04078 0.05300 0.08730 0.10024 Eigenvalues --- 0.10107 0.10487 0.10527 0.10813 0.10936 Eigenvalues --- 0.11064 0.12307 0.13534 0.14269 0.14659 Eigenvalues --- 0.16783 0.25982 0.27096 0.29075 0.29122 Eigenvalues --- 0.29148 0.29229 0.29830 0.30747 0.31361 Eigenvalues --- 0.32069 0.57683 0.59019 0.66513 0.69531 Eigenvalues --- 1.01550 2.23917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.19933224D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93595 0.06405 Iteration 1 RMS(Cart)= 0.02187319 RMS(Int)= 0.00027460 Iteration 2 RMS(Cart)= 0.00033936 RMS(Int)= 0.00007559 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91283 -0.00263 -0.00090 0.00130 0.00030 2.91312 R2 2.84972 -0.00458 -0.00015 -0.00739 -0.00761 2.84211 R3 2.09176 -0.00036 0.00022 -0.00017 0.00004 2.09181 R4 2.09761 -0.00032 0.00021 -0.00071 -0.00050 2.09712 R5 2.90052 -0.00022 -0.00081 0.00505 0.00419 2.90472 R6 2.08735 -0.00025 0.00032 -0.00172 -0.00141 2.08594 R7 2.09134 -0.00014 0.00036 -0.00097 -0.00062 2.09072 R8 2.90562 -0.00065 -0.00043 0.00118 0.00082 2.90644 R9 2.09189 -0.00008 0.00024 -0.00076 -0.00051 2.09138 R10 2.08852 -0.00012 0.00032 -0.00214 -0.00182 2.08670 R11 2.83791 -0.00055 0.00014 -0.00417 -0.00392 2.83399 R12 2.09461 -0.00008 0.00039 -0.00194 -0.00155 2.09306 R13 2.09844 -0.00019 0.00012 -0.00054 -0.00042 2.09802 R14 2.52472 0.00077 0.00037 -0.00301 -0.00260 2.52213 R15 2.05751 0.00001 -0.00001 -0.00024 -0.00025 2.05726 R16 2.05553 -0.00002 -0.00011 0.00078 0.00068 2.05621 A1 1.95142 0.00081 -0.00023 0.01275 0.01219 1.96361 A2 1.91916 -0.00018 0.00003 -0.00303 -0.00286 1.91630 A3 1.91506 -0.00008 0.00018 -0.00231 -0.00209 1.91297 A4 1.92440 -0.00034 0.00017 -0.00647 -0.00617 1.91823 A5 1.89763 -0.00036 0.00021 -0.00216 -0.00188 1.89575 A6 1.85349 0.00011 -0.00036 0.00055 0.00013 1.85362 A7 1.92584 0.00026 0.00126 0.00962 0.01052 1.93636 A8 1.92418 -0.00020 -0.00013 -0.00201 -0.00205 1.92213 A9 1.91276 -0.00017 -0.00010 -0.00561 -0.00558 1.90717 A10 1.92511 0.00003 -0.00034 -0.00151 -0.00172 1.92339 A11 1.91524 0.00006 -0.00006 -0.00411 -0.00406 1.91117 A12 1.85962 0.00001 -0.00072 0.00324 0.00245 1.86207 A13 1.93738 -0.00036 0.00135 0.00474 0.00602 1.94340 A14 1.91254 0.00005 -0.00001 -0.00367 -0.00368 1.90886 A15 1.92326 0.00028 -0.00035 -0.00040 -0.00070 1.92256 A16 1.91390 -0.00009 0.00021 -0.00764 -0.00739 1.90651 A17 1.91964 0.00020 -0.00030 0.00068 0.00039 1.92003 A18 1.85536 -0.00005 -0.00103 0.00622 0.00519 1.86055 A19 1.96709 -0.00039 0.00111 0.00220 0.00342 1.97052 A20 1.91011 0.00026 -0.00055 0.00301 0.00241 1.91251 A21 1.92224 -0.00020 0.00043 -0.00755 -0.00712 1.91512 A22 1.91930 0.00014 -0.00075 -0.00065 -0.00142 1.91789 A23 1.89329 0.00019 0.00025 -0.00106 -0.00087 1.89242 A24 1.84800 0.00001 -0.00061 0.00410 0.00350 1.85150 A25 2.15722 -0.00033 0.00021 -0.00009 0.00012 2.15734 A26 2.00164 0.00034 -0.00035 0.00283 0.00246 2.00410 A27 2.12396 -0.00001 0.00016 -0.00253 -0.00239 2.12157 A28 2.14976 0.00019 -0.00027 0.00422 0.00379 2.15355 A29 2.00713 -0.00027 0.00031 -0.00222 -0.00182 2.00531 A30 2.12625 0.00009 -0.00004 -0.00203 -0.00199 2.12426 D1 0.82084 0.00006 0.00072 -0.04930 -0.04864 0.77220 D2 2.95160 0.00013 0.00106 -0.04612 -0.04513 2.90647 D3 -1.29006 -0.00007 0.00005 -0.04670 -0.04665 -1.33672 D4 2.96460 0.00006 0.00080 -0.05092 -0.05017 2.91444 D5 -1.18783 0.00014 0.00114 -0.04775 -0.04666 -1.23449 D6 0.85369 -0.00007 0.00013 -0.04832 -0.04818 0.80551 D7 -1.28608 0.00004 0.00048 -0.05336 -0.05287 -1.33895 D8 0.84468 0.00011 0.00082 -0.05019 -0.04936 0.79532 D9 2.88620 -0.00009 -0.00019 -0.05076 -0.05088 2.83532 D10 -0.33252 0.00020 -0.00064 0.04097 0.04038 -0.29213 D11 2.82008 0.00015 -0.00211 0.04413 0.04206 2.86215 D12 -2.47329 0.00011 -0.00064 0.04059 0.04001 -2.43328 D13 0.67931 0.00006 -0.00212 0.04376 0.04169 0.72099 D14 1.78452 0.00038 -0.00042 0.04478 0.04434 1.82885 D15 -1.34607 0.00033 -0.00190 0.04794 0.04602 -1.30006 D16 -1.04927 0.00020 0.00366 0.03210 0.03577 -1.01351 D17 1.06724 -0.00012 0.00481 0.02316 0.02796 1.09520 D18 3.10293 0.00001 0.00336 0.02831 0.03167 3.13460 D19 3.10371 0.00026 0.00320 0.02921 0.03244 3.13615 D20 -1.06296 -0.00006 0.00435 0.02027 0.02463 -1.03833 D21 0.97272 0.00007 0.00290 0.02543 0.02835 1.00107 D22 1.06015 0.00020 0.00431 0.02861 0.03290 1.09305 D23 -3.10652 -0.00012 0.00546 0.01967 0.02509 -3.08143 D24 -1.07083 0.00000 0.00402 0.02483 0.02880 -1.04203 D25 0.74847 -0.00036 -0.00790 0.00148 -0.00650 0.74197 D26 2.89001 -0.00025 -0.00851 0.00434 -0.00420 2.88581 D27 -1.36842 -0.00019 -0.00932 0.00673 -0.00265 -1.37107 D28 -1.36725 -0.00012 -0.00893 0.00809 -0.00087 -1.36811 D29 0.77429 -0.00001 -0.00954 0.01095 0.00143 0.77573 D30 2.79905 0.00004 -0.01035 0.01333 0.00298 2.80203 D31 2.88156 -0.00012 -0.00764 0.00463 -0.00305 2.87851 D32 -1.26008 -0.00001 -0.00824 0.00748 -0.00075 -1.26084 D33 0.76467 0.00005 -0.00906 0.00987 0.00080 0.76547 D34 -0.25298 0.00005 0.00809 -0.01249 -0.00443 -0.25741 D35 2.91733 -0.00004 0.00719 -0.02069 -0.01350 2.90383 D36 -2.38936 -0.00012 0.00858 -0.01743 -0.00889 -2.39825 D37 0.78094 -0.00021 0.00768 -0.02563 -0.01796 0.76298 D38 1.88030 -0.00032 0.00958 -0.02137 -0.01182 1.86848 D39 -1.23258 -0.00041 0.00868 -0.02957 -0.02089 -1.25347 D40 0.04277 -0.00030 -0.00377 -0.01068 -0.01440 0.02837 D41 -3.11056 -0.00025 -0.00220 -0.01405 -0.01619 -3.12675 D42 -3.12949 -0.00020 -0.00282 -0.00183 -0.00466 -3.13414 D43 0.00037 -0.00015 -0.00124 -0.00520 -0.00644 -0.00607 Item Value Threshold Converged? Maximum Force 0.004578 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.088514 0.001800 NO RMS Displacement 0.021850 0.001200 NO Predicted change in Energy=-6.980009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927504 0.147162 0.143814 2 6 0 0.547959 0.204074 -0.299099 3 6 0 1.251248 1.437501 0.289754 4 6 0 0.545131 2.737980 -0.129374 5 6 0 -0.949637 2.639357 -0.058734 6 6 0 -1.609544 1.484119 0.047287 7 1 0 -1.473150 -0.599126 -0.464980 8 1 0 1.072727 -0.717038 0.008507 9 1 0 1.256183 1.364896 1.394067 10 1 0 0.898058 3.573464 0.506383 11 1 0 -1.473941 3.591479 -0.119843 12 1 0 -2.696455 1.447459 0.082509 13 1 0 -0.987641 -0.206257 1.194059 14 1 0 0.596386 0.243522 -1.403695 15 1 0 2.308030 1.461526 -0.029569 16 1 0 0.830725 3.001061 -1.169484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541558 0.000000 3 C 2.536382 1.537109 0.000000 4 C 2.992595 2.539585 1.538023 0.000000 5 C 2.500510 2.869002 2.531757 1.499683 0.000000 6 C 1.503977 2.532452 2.871427 2.499200 1.334651 7 H 1.106936 2.181176 3.484224 3.914380 3.305583 8 H 2.183134 1.103834 2.180140 3.497788 3.919166 9 H 2.795441 2.171612 1.106708 2.170674 2.932664 10 H 3.899189 3.481976 2.175777 1.107600 2.146133 11 H 3.497346 3.949016 3.497720 2.192078 1.088653 12 H 2.196296 3.495404 3.953152 3.495457 2.119421 13 H 1.109746 2.180816 2.921016 3.573429 3.109414 14 H 2.174008 1.106361 2.173063 2.801578 3.152639 15 H 3.496611 2.179835 1.104234 2.178786 3.464178 16 H 3.600119 2.942900 2.179664 1.110226 2.129385 6 7 8 9 10 6 C 0.000000 7 H 2.149635 0.000000 8 H 3.470039 2.592216 0.000000 9 H 3.168662 3.842226 2.507565 0.000000 10 H 3.296088 4.896599 4.322823 2.407074 0.000000 11 H 2.118322 4.204794 5.006527 3.834472 2.453338 12 H 1.088100 2.446370 4.347097 4.165374 4.197629 13 H 2.135232 1.772703 2.431368 2.746501 4.279608 14 H 2.917285 2.423680 1.773102 3.085496 3.850703 15 H 3.918393 4.328186 2.504708 1.772698 2.595294 16 H 3.120345 4.331918 3.907747 3.070805 1.772204 11 12 13 14 15 11 H 0.000000 12 H 2.476350 0.000000 13 H 4.047916 2.624950 0.000000 14 H 4.140452 3.808027 3.075674 0.000000 15 H 4.341447 5.005760 3.891042 2.510275 0.000000 16 H 2.600351 4.052427 4.379461 2.777371 2.419092 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 1.491839 0.061780 -0.121371 2 6 0 0.710691 -1.194883 0.311070 3 6 0 -0.699720 -1.202498 -0.299986 4 6 0 -1.492164 0.051900 0.105021 5 6 0 -0.671050 1.305407 0.045530 6 6 0 0.660863 1.312677 -0.039605 7 1 0 2.400241 0.171369 0.501608 8 1 0 1.260039 -2.104831 0.013308 9 1 0 -0.621574 -1.243983 -1.403152 10 1 0 -2.383179 0.153955 -0.544944 11 1 0 -1.243764 2.229842 0.096379 12 1 0 1.227149 2.241396 -0.067225 13 1 0 1.845669 -0.060873 -1.166022 14 1 0 0.635211 -1.216165 1.414649 15 1 0 -1.244662 -2.110787 0.012077 16 1 0 -1.877881 -0.066219 1.139368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6958312 4.5366655 2.5352445 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 146.3592600544 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001297 -0.000618 -0.001273 Ang= -0.22 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) = -0.612336492733E-02 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 0.001772318 0.002103787 -0.000378702 2 6 -0.002391448 0.002276244 0.000565059 3 6 -0.001681889 -0.000859480 0.000100849 4 6 0.000639303 -0.000795980 -0.000504901 5 6 0.000697604 0.001934580 -0.000215076 6 6 0.000048769 -0.004259002 0.000222825 7 1 0.000226102 -0.000246099 -0.000040303 8 1 -0.000072910 -0.000122258 -0.000087186 9 1 0.000347336 -0.000172746 0.000226782 10 1 0.000261818 0.000212948 0.000004413 11 1 -0.000026677 0.000268343 0.000062813 12 1 -0.000168729 -0.000157595 0.000195763 13 1 -0.000253778 -0.000071239 0.000062301 14 1 0.000234961 -0.000215056 -0.000169040 15 1 0.000145313 -0.000050320 0.000117560 16 1 0.000221909 0.000153872 -0.000163158 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259002 RMS 0.000992023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560712 RMS 0.000528375 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= -4.29D-05 DEPred=-6.98D-05 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 4.0363D+00 6.2092D-01 Trust test= 6.15D-01 RLast= 2.07D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00296 0.00445 0.01867 0.01964 Eigenvalues --- 0.03054 0.03212 0.03432 0.03662 0.03682 Eigenvalues --- 0.03992 0.04330 0.05548 0.08824 0.10010 Eigenvalues --- 0.10112 0.10413 0.10548 0.10723 0.10917 Eigenvalues --- 0.11096 0.12270 0.13539 0.14473 0.14814 Eigenvalues --- 0.16742 0.25962 0.27038 0.29084 0.29110 Eigenvalues --- 0.29144 0.29229 0.29636 0.30733 0.31344 Eigenvalues --- 0.32070 0.50429 0.59001 0.66205 0.69517 Eigenvalues --- 1.03051 2.15350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.29668887D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73103 0.24558 0.02340 Iteration 1 RMS(Cart)= 0.01023045 RMS(Int)= 0.00005384 Iteration 2 RMS(Cart)= 0.00006911 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91312 -0.00256 -0.00041 -0.00123 -0.00163 2.91149 R2 2.84211 -0.00237 0.00199 -0.00471 -0.00272 2.83939 R3 2.09181 0.00008 0.00007 -0.00025 -0.00018 2.09163 R4 2.09712 0.00010 0.00021 -0.00025 -0.00004 2.09707 R5 2.90472 -0.00140 -0.00142 0.00116 -0.00027 2.90445 R6 2.08594 0.00004 0.00049 -0.00049 0.00000 2.08595 R7 2.09072 0.00017 0.00030 -0.00037 -0.00008 2.09064 R8 2.90644 -0.00060 -0.00038 0.00134 0.00096 2.90740 R9 2.09138 0.00024 0.00023 -0.00090 -0.00068 2.09070 R10 2.08670 0.00010 0.00061 -0.00060 0.00000 2.08670 R11 2.83399 0.00032 0.00111 -0.00018 0.00092 2.83491 R12 2.09306 0.00025 0.00056 -0.00032 0.00024 2.09330 R13 2.09802 0.00025 0.00016 -0.00084 -0.00069 2.09734 R14 2.52213 0.00242 0.00084 0.00119 0.00203 2.52415 R15 2.05726 0.00024 0.00006 -0.00023 -0.00017 2.05709 R16 2.05621 0.00018 -0.00022 0.00008 -0.00014 2.05607 A1 1.96361 0.00034 -0.00336 -0.00075 -0.00407 1.95954 A2 1.91630 -0.00026 0.00078 -0.00013 0.00063 1.91693 A3 1.91297 0.00002 0.00063 0.00053 0.00115 1.91412 A4 1.91823 -0.00001 0.00172 0.00065 0.00236 1.92058 A5 1.89575 -0.00009 0.00058 0.00016 0.00073 1.89648 A6 1.85362 -0.00002 -0.00017 -0.00043 -0.00059 1.85303 A7 1.93636 0.00066 -0.00237 -0.00243 -0.00476 1.93160 A8 1.92213 -0.00050 0.00050 -0.00008 0.00041 1.92254 A9 1.90717 0.00013 0.00147 0.00103 0.00249 1.90966 A10 1.92339 -0.00027 0.00034 0.00103 0.00136 1.92475 A11 1.91117 -0.00004 0.00107 0.00031 0.00137 1.91254 A12 1.86207 -0.00001 -0.00092 0.00025 -0.00067 1.86140 A13 1.94340 0.00006 -0.00113 -0.00527 -0.00637 1.93703 A14 1.90886 -0.00007 0.00098 0.00176 0.00274 1.91160 A15 1.92256 -0.00002 0.00006 0.00088 0.00093 1.92349 A16 1.90651 0.00034 0.00206 0.00141 0.00348 1.90999 A17 1.92003 -0.00020 -0.00021 0.00032 0.00009 1.92012 A18 1.86055 -0.00013 -0.00177 0.00122 -0.00055 1.86000 A19 1.97052 -0.00052 -0.00051 -0.00112 -0.00159 1.96892 A20 1.91251 0.00003 -0.00085 0.00053 -0.00035 1.91217 A21 1.91512 0.00017 0.00207 -0.00154 0.00054 1.91566 A22 1.91789 0.00028 0.00011 -0.00138 -0.00129 1.91660 A23 1.89242 0.00023 0.00032 0.00277 0.00309 1.89551 A24 1.85150 -0.00017 -0.00117 0.00087 -0.00029 1.85121 A25 2.15734 -0.00063 0.00004 -0.00043 -0.00036 2.15698 A26 2.00410 0.00021 -0.00079 0.00082 0.00002 2.00412 A27 2.12157 0.00042 0.00070 -0.00027 0.00041 2.12198 A28 2.15355 -0.00018 -0.00112 0.00021 -0.00087 2.15268 A29 2.00531 -0.00008 0.00060 0.00071 0.00130 2.00661 A30 2.12426 0.00026 0.00052 -0.00090 -0.00041 2.12385 D1 0.77220 0.00038 0.01334 0.00625 0.01960 0.79180 D2 2.90647 0.00015 0.01253 0.00586 0.01839 2.92486 D3 -1.33672 -0.00007 0.01257 0.00673 0.01929 -1.31743 D4 2.91444 0.00042 0.01379 0.00647 0.02026 2.93469 D5 -1.23449 0.00019 0.01297 0.00608 0.01905 -1.21543 D6 0.80551 -0.00003 0.01301 0.00695 0.01995 0.82547 D7 -1.33895 0.00026 0.01440 0.00618 0.02057 -1.31838 D8 0.79532 0.00003 0.01358 0.00579 0.01937 0.81468 D9 2.83532 -0.00019 0.01362 0.00666 0.02027 2.85558 D10 -0.29213 0.00009 -0.01110 0.00794 -0.00317 -0.29530 D11 2.86215 0.00004 -0.01209 0.00609 -0.00601 2.85613 D12 -2.43328 0.00019 -0.01100 0.00816 -0.00285 -2.43613 D13 0.72099 0.00015 -0.01199 0.00630 -0.00569 0.71530 D14 1.82885 0.00027 -0.01208 0.00823 -0.00385 1.82500 D15 -1.30006 0.00022 -0.01307 0.00637 -0.00670 -1.30675 D16 -1.01351 -0.00066 -0.00828 -0.01185 -0.02015 -1.03365 D17 1.09520 -0.00024 -0.00576 -0.01230 -0.01807 1.07713 D18 3.13460 -0.00044 -0.00729 -0.00927 -0.01657 3.11803 D19 3.13615 -0.00029 -0.00756 -0.01082 -0.01838 3.11777 D20 -1.03833 0.00013 -0.00504 -0.01127 -0.01631 -1.05464 D21 1.00107 -0.00007 -0.00656 -0.00824 -0.01481 0.98626 D22 1.09305 -0.00010 -0.00727 -0.01191 -0.01919 1.07386 D23 -3.08143 0.00032 -0.00475 -0.01237 -0.01712 -3.09854 D24 -1.04203 0.00012 -0.00628 -0.00934 -0.01562 -1.05764 D25 0.74197 0.00011 -0.00114 0.00555 0.00442 0.74639 D26 2.88581 0.00013 -0.00198 0.00338 0.00140 2.88721 D27 -1.37107 0.00005 -0.00269 0.00386 0.00116 -1.36991 D28 -1.36811 -0.00008 -0.00303 0.00580 0.00277 -1.36535 D29 0.77573 -0.00005 -0.00387 0.00362 -0.00025 0.77548 D30 2.80203 -0.00014 -0.00458 0.00410 -0.00049 2.80154 D31 2.87851 -0.00001 -0.00197 0.00331 0.00134 2.87985 D32 -1.26084 0.00001 -0.00281 0.00114 -0.00167 -1.26251 D33 0.76547 -0.00007 -0.00352 0.00161 -0.00191 0.76355 D34 -0.25741 -0.00014 0.00414 0.00696 0.01109 -0.24631 D35 2.90383 -0.00011 0.00626 0.00019 0.00644 2.91027 D36 -2.39825 -0.00002 0.00553 0.00808 0.01359 -2.38466 D37 0.76298 0.00002 0.00764 0.00131 0.00894 0.77192 D38 1.86848 -0.00010 0.00668 0.00623 0.01291 1.88139 D39 -1.25347 -0.00007 0.00879 -0.00054 0.00825 -1.24522 D40 0.02837 0.00002 0.00250 -0.01520 -0.01272 0.01564 D41 -3.12675 0.00006 0.00355 -0.01321 -0.00968 -3.13643 D42 -3.13414 -0.00003 0.00022 -0.00798 -0.00777 3.14127 D43 -0.00607 0.00002 0.00128 -0.00600 -0.00472 -0.01080 Item Value Threshold Converged? Maximum Force 0.002561 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.043375 0.001800 NO RMS Displacement 0.010252 0.001200 NO Predicted change in Energy=-2.510128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925437 0.147396 0.149321 2 6 0 0.545094 0.208382 -0.306261 3 6 0 1.249002 1.435226 0.295103 4 6 0 0.546718 2.736571 -0.129606 5 6 0 -0.948869 2.637469 -0.067103 6 6 0 -1.608626 1.481844 0.048691 7 1 0 -1.473169 -0.605270 -0.449493 8 1 0 1.072311 -0.716465 -0.014446 9 1 0 1.246537 1.358902 1.398814 10 1 0 0.894733 3.571495 0.509802 11 1 0 -1.473348 3.588693 -0.138275 12 1 0 -2.695384 1.445472 0.086479 13 1 0 -0.976202 -0.198973 1.202383 14 1 0 0.586078 0.261663 -1.410538 15 1 0 2.308077 1.458216 -0.016614 16 1 0 0.841061 3.000559 -1.166654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540693 0.000000 3 C 2.531391 1.536967 0.000000 4 C 2.991465 2.534353 1.538532 0.000000 5 C 2.499570 2.861745 2.531248 1.500169 0.000000 6 C 1.502539 2.527094 2.868611 2.500327 1.335723 7 H 1.106841 2.180810 3.482565 3.917930 3.307033 8 H 2.182676 1.103837 2.181012 3.494706 3.916224 9 H 2.783245 2.173246 1.106350 2.173427 2.933164 10 H 3.894537 3.478323 2.176063 1.107725 2.145714 11 H 3.496490 3.940664 3.498060 2.192453 1.088564 12 H 2.195829 3.490750 3.949913 3.496406 2.120085 13 H 1.109724 2.180891 2.906079 3.565234 3.107691 14 H 2.175062 1.106321 2.173920 2.787024 3.131346 15 H 3.493049 2.180387 1.104235 2.179299 3.464228 16 H 3.604559 2.936686 2.180234 1.109863 2.131829 6 7 8 9 10 6 C 0.000000 7 H 2.150019 0.000000 8 H 3.467560 2.584783 0.000000 9 H 3.160681 3.830276 2.516905 0.000000 10 H 3.293337 4.896179 4.323537 2.410327 0.000000 11 H 2.119450 4.205495 5.003009 3.838279 2.455220 12 H 1.088023 2.446757 4.345077 4.155534 4.193819 13 H 2.134505 1.772215 2.438211 2.721421 4.265735 14 H 2.904292 2.432216 1.772633 3.087491 3.839005 15 H 3.917318 4.329340 2.501272 1.772051 2.596267 16 H 3.128022 4.344190 3.898375 3.072633 1.771821 11 12 13 14 15 11 H 0.000000 12 H 2.477354 0.000000 13 H 4.048572 2.627743 0.000000 14 H 4.114488 3.796111 3.079002 0.000000 15 H 4.341993 5.004539 3.875398 2.517944 0.000000 16 H 2.599991 4.061414 4.376275 2.761530 2.419411 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 1.491217 0.042219 -0.125107 2 6 0 0.693121 -1.198060 0.320412 3 6 0 -0.710765 -1.193417 -0.305168 4 6 0 -1.491461 0.068072 0.102559 5 6 0 -0.654581 1.312042 0.050834 6 6 0 0.677876 1.302856 -0.042065 7 1 0 2.406671 0.140288 0.489239 8 1 0 1.233678 -2.118874 0.040493 9 1 0 -0.624558 -1.232747 -1.407453 10 1 0 -2.377204 0.183921 -0.552493 11 1 0 -1.215537 2.243081 0.109698 12 1 0 1.255032 2.224678 -0.072605 13 1 0 1.834359 -0.090625 -1.172052 14 1 0 0.607517 -1.203609 1.423402 15 1 0 -1.267166 -2.097210 -0.000355 16 1 0 -1.885235 -0.051173 1.133345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7036654 4.5381604 2.5420874 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 146.4085184182 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000449 0.000584 0.005994 Ang= 0.69 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) = -0.614992099798E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.001670134 0.001396069 -0.000358174 2 6 -0.001673895 0.001580435 0.001128382 3 6 -0.001442783 -0.000515034 -0.000845008 4 6 0.000552613 -0.000738694 0.000056058 5 6 0.000356339 0.001040071 0.000111968 6 6 0.000018053 -0.002325933 -0.000214114 7 1 0.000107334 -0.000206210 -0.000100103 8 1 -0.000016911 -0.000118190 -0.000059833 9 1 0.000207736 -0.000111338 0.000207586 10 1 0.000238134 0.000231553 -0.000032953 11 1 -0.000035625 0.000206736 0.000133991 12 1 -0.000195076 -0.000122052 0.000080043 13 1 -0.000207118 -0.000181808 0.000120926 14 1 0.000168581 -0.000198985 -0.000141664 15 1 0.000143247 -0.000043244 0.000130844 16 1 0.000109238 0.000106625 -0.000217949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325933 RMS 0.000688209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001999543 RMS 0.000362259 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= -2.66D-05 DEPred=-2.51D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 4.0363D+00 2.6069D-01 Trust test= 1.06D+00 RLast= 8.69D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00302 0.00638 0.01838 0.01963 Eigenvalues --- 0.03156 0.03210 0.03447 0.03668 0.03679 Eigenvalues --- 0.04030 0.04277 0.05381 0.08730 0.09952 Eigenvalues --- 0.10089 0.10204 0.10528 0.10651 0.10915 Eigenvalues --- 0.11102 0.12356 0.13531 0.14333 0.14952 Eigenvalues --- 0.16635 0.25858 0.26884 0.29057 0.29092 Eigenvalues --- 0.29136 0.29225 0.29321 0.30712 0.31331 Eigenvalues --- 0.32583 0.41860 0.59060 0.65909 0.69560 Eigenvalues --- 1.02366 1.78736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.08309498D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06674 -0.06476 0.02407 -0.02605 Iteration 1 RMS(Cart)= 0.00307938 RMS(Int)= 0.00001707 Iteration 2 RMS(Cart)= 0.00000881 RMS(Int)= 0.00001579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91149 -0.00200 0.00026 -0.00155 -0.00128 2.91021 R2 2.83939 -0.00123 -0.00013 -0.00294 -0.00306 2.83633 R3 2.09163 0.00014 -0.00010 0.00027 0.00017 2.09180 R4 2.09707 0.00018 -0.00009 0.00051 0.00042 2.09749 R5 2.90445 -0.00129 0.00032 0.00023 0.00055 2.90500 R6 2.08595 0.00008 -0.00013 0.00046 0.00033 2.08628 R7 2.09064 0.00014 -0.00015 0.00030 0.00014 2.09079 R8 2.90740 -0.00064 0.00024 0.00043 0.00066 2.90806 R9 2.09070 0.00021 -0.00015 -0.00002 -0.00017 2.09053 R10 2.08670 0.00010 -0.00013 0.00030 0.00017 2.08687 R11 2.83491 0.00027 0.00000 -0.00021 -0.00023 2.83468 R12 2.09330 0.00023 -0.00014 0.00015 0.00001 2.09331 R13 2.09734 0.00026 -0.00010 0.00008 -0.00002 2.09732 R14 2.52415 0.00138 -0.00002 0.00087 0.00085 2.52500 R15 2.05709 0.00019 -0.00001 0.00003 0.00002 2.05711 R16 2.05607 0.00020 0.00004 0.00024 0.00028 2.05634 A1 1.95954 0.00025 -0.00015 0.00028 0.00010 1.95964 A2 1.91693 -0.00023 0.00002 -0.00026 -0.00022 1.91671 A3 1.91412 0.00005 0.00000 0.00022 0.00022 1.91434 A4 1.92058 0.00004 0.00008 0.00183 0.00191 1.92249 A5 1.89648 -0.00009 -0.00004 -0.00109 -0.00112 1.89536 A6 1.85303 -0.00003 0.00011 -0.00106 -0.00095 1.85208 A7 1.93160 0.00049 -0.00081 0.00169 0.00084 1.93245 A8 1.92254 -0.00030 0.00008 -0.00144 -0.00135 1.92119 A9 1.90966 0.00003 0.00019 0.00114 0.00134 1.91100 A10 1.92475 -0.00013 0.00022 -0.00006 0.00017 1.92492 A11 1.91254 -0.00010 0.00011 -0.00035 -0.00023 1.91231 A12 1.86140 -0.00002 0.00025 -0.00107 -0.00082 1.86058 A13 1.93703 0.00028 -0.00096 -0.00046 -0.00148 1.93555 A14 1.91160 -0.00013 0.00018 0.00074 0.00093 1.91253 A15 1.92349 -0.00006 0.00020 0.00006 0.00028 1.92377 A16 1.90999 0.00009 0.00013 0.00183 0.00197 1.91196 A17 1.92012 -0.00013 0.00013 -0.00109 -0.00094 1.91918 A18 1.86000 -0.00006 0.00039 -0.00107 -0.00069 1.85931 A19 1.96892 -0.00037 -0.00055 -0.00049 -0.00113 1.96780 A20 1.91217 0.00003 0.00021 0.00012 0.00035 1.91252 A21 1.91566 0.00016 -0.00016 0.00002 -0.00012 1.91554 A22 1.91660 0.00026 0.00022 0.00079 0.00103 1.91763 A23 1.89551 0.00007 0.00010 0.00029 0.00041 1.89592 A24 1.85121 -0.00013 0.00024 -0.00074 -0.00051 1.85070 A25 2.15698 -0.00043 -0.00011 -0.00020 -0.00036 2.15662 A26 2.00412 0.00015 0.00015 -0.00009 0.00008 2.00420 A27 2.12198 0.00027 -0.00004 0.00026 0.00025 2.12223 A28 2.15268 -0.00018 0.00006 0.00047 0.00049 2.15318 A29 2.00661 -0.00004 -0.00004 0.00044 0.00041 2.00702 A30 2.12385 0.00022 -0.00001 -0.00093 -0.00094 2.12292 D1 0.79180 0.00011 0.00092 -0.00139 -0.00047 0.79133 D2 2.92486 0.00007 0.00071 -0.00131 -0.00060 2.92426 D3 -1.31743 -0.00010 0.00118 -0.00277 -0.00159 -1.31902 D4 2.93469 0.00016 0.00093 0.00096 0.00189 2.93658 D5 -1.21543 0.00013 0.00072 0.00104 0.00176 -1.21368 D6 0.82547 -0.00005 0.00118 -0.00042 0.00077 0.82623 D7 -1.31838 0.00003 0.00107 -0.00034 0.00074 -1.31764 D8 0.81468 -0.00001 0.00086 -0.00026 0.00060 0.81528 D9 2.85558 -0.00019 0.00133 -0.00172 -0.00039 2.85519 D10 -0.29530 -0.00004 0.00013 -0.00313 -0.00300 -0.29829 D11 2.85613 0.00003 0.00054 -0.00057 -0.00002 2.85611 D12 -2.43613 0.00006 0.00015 -0.00431 -0.00416 -2.44029 D13 0.71530 0.00012 0.00056 -0.00175 -0.00118 0.71412 D14 1.82500 0.00013 0.00000 -0.00343 -0.00343 1.82158 D15 -1.30675 0.00019 0.00042 -0.00087 -0.00045 -1.30720 D16 -1.03365 -0.00027 -0.00276 0.00209 -0.00066 -1.03431 D17 1.07713 -0.00007 -0.00311 0.00457 0.00147 1.07859 D18 3.11803 -0.00025 -0.00241 0.00374 0.00134 3.11937 D19 3.11777 -0.00013 -0.00246 0.00282 0.00037 3.11813 D20 -1.05464 0.00007 -0.00281 0.00530 0.00249 -1.05215 D21 0.98626 -0.00012 -0.00211 0.00447 0.00236 0.98863 D22 1.07386 0.00002 -0.00297 0.00436 0.00140 1.07526 D23 -3.09854 0.00022 -0.00331 0.00684 0.00352 -3.09502 D24 -1.05764 0.00003 -0.00262 0.00601 0.00340 -1.05425 D25 0.74639 -0.00005 0.00349 0.00142 0.00491 0.75130 D26 2.88721 0.00005 0.00354 0.00218 0.00572 2.89293 D27 -1.36991 0.00000 0.00386 0.00137 0.00523 -1.36468 D28 -1.36535 -0.00012 0.00381 -0.00041 0.00340 -1.36194 D29 0.77548 -0.00002 0.00386 0.00035 0.00421 0.77969 D30 2.80154 -0.00007 0.00418 -0.00046 0.00373 2.80527 D31 2.87985 -0.00002 0.00319 0.00045 0.00363 2.88348 D32 -1.26251 0.00007 0.00324 0.00120 0.00444 -1.25807 D33 0.76355 0.00002 0.00356 0.00039 0.00395 0.76751 D34 -0.24631 -0.00014 -0.00256 -0.00729 -0.00984 -0.25615 D35 2.91027 -0.00005 -0.00252 -0.00538 -0.00790 2.90237 D36 -2.38466 -0.00010 -0.00260 -0.00767 -0.01026 -2.39491 D37 0.77192 -0.00001 -0.00256 -0.00576 -0.00832 0.76361 D38 1.88139 -0.00013 -0.00306 -0.00738 -0.01045 1.87094 D39 -1.24522 -0.00004 -0.00302 -0.00548 -0.00850 -1.25372 D40 0.01564 0.00022 0.00066 0.00814 0.00881 0.02445 D41 -3.13643 0.00015 0.00022 0.00542 0.00565 -3.13078 D42 3.14127 0.00012 0.00062 0.00611 0.00674 -3.13518 D43 -0.01080 0.00005 0.00018 0.00339 0.00358 -0.00722 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.018097 0.001800 NO RMS Displacement 0.003080 0.001200 NO Predicted change in Energy=-8.272941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925847 0.147818 0.147584 2 6 0 0.544659 0.209043 -0.305747 3 6 0 1.248844 1.435700 0.296419 4 6 0 0.546576 2.736593 -0.130951 5 6 0 -0.948688 2.637609 -0.063658 6 6 0 -1.608246 1.480860 0.047124 7 1 0 -1.472046 -0.606247 -0.451039 8 1 0 1.070430 -0.716436 -0.012662 9 1 0 1.247150 1.359503 1.400052 10 1 0 0.897484 3.573732 0.503973 11 1 0 -1.473235 3.589248 -0.128699 12 1 0 -2.695215 1.444835 0.083372 13 1 0 -0.978242 -0.198152 1.200928 14 1 0 0.588677 0.261484 -1.410023 15 1 0 2.308001 1.459107 -0.015301 16 1 0 0.838274 2.996483 -1.169771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540015 0.000000 3 C 2.531812 1.537259 0.000000 4 C 2.991215 2.533587 1.538879 0.000000 5 C 2.498840 2.861227 2.530492 1.500047 0.000000 6 C 1.500920 2.525279 2.868301 2.500367 1.336172 7 H 1.106931 2.180116 3.483027 3.918146 3.308559 8 H 2.181223 1.104013 2.181524 3.494542 3.915233 9 H 2.785458 2.174121 1.106261 2.175121 2.932185 10 H 3.897234 3.478687 2.176629 1.107730 2.146365 11 H 3.495627 3.940689 3.496886 2.192411 1.088576 12 H 2.194776 3.489324 3.949820 3.496253 2.120067 13 H 1.109944 2.180621 2.906462 3.565347 3.105091 14 H 2.175510 1.106397 2.174063 2.786389 3.134032 15 H 3.493391 2.180915 1.104324 2.178982 3.463701 16 H 3.600339 2.933013 2.180442 1.109855 2.132020 6 7 8 9 10 6 C 0.000000 7 H 2.150054 0.000000 8 H 3.465110 2.582344 0.000000 9 H 3.162029 3.832067 2.517243 0.000000 10 H 3.296590 4.898871 4.324622 2.414132 0.000000 11 H 2.120009 4.207859 5.002260 3.835276 2.453737 12 H 1.088170 2.447177 4.342856 4.157304 4.197213 13 H 2.132429 1.771829 2.436899 2.723658 4.269801 14 H 2.904587 2.432937 1.772296 3.088003 3.837933 15 H 3.916804 4.329469 2.502913 1.771595 2.594387 16 H 3.124645 4.339794 3.895967 3.074227 1.771480 11 12 13 14 15 11 H 0.000000 12 H 2.477239 0.000000 13 H 4.044419 2.626088 0.000000 14 H 4.119137 3.796643 3.079540 0.000000 15 H 4.341441 5.004209 3.876224 2.517067 0.000000 16 H 2.603513 4.057527 4.373287 2.756854 2.420004 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 1.491134 0.037092 -0.124269 2 6 0 0.688495 -1.200118 0.319273 3 6 0 -0.715735 -1.190388 -0.306193 4 6 0 -1.491060 0.073722 0.104958 5 6 0 -0.649709 1.314303 0.048139 6 6 0 0.683429 1.299381 -0.040603 7 1 0 2.407788 0.129552 0.489321 8 1 0 1.226686 -2.121985 0.037569 9 1 0 -0.630895 -1.230426 -1.408470 10 1 0 -2.380232 0.191678 -0.545063 11 1 0 -1.207331 2.247693 0.101413 12 1 0 1.263822 2.219385 -0.069802 13 1 0 1.833574 -0.095231 -1.171742 14 1 0 0.602782 -1.208606 1.422312 15 1 0 -1.275746 -2.091995 -0.001198 16 1 0 -1.879767 -0.044021 1.137828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7066774 4.5378559 2.5427775 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 146.4168454334 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000092 -0.000169 0.001908 Ang= -0.22 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) = -0.616056366874E-02 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 0.001783448 0.000656486 -0.000301042 2 6 -0.001051646 0.001395043 0.001174683 3 6 -0.001452020 -0.000455469 -0.001161552 4 6 0.000697493 -0.000881695 0.000458174 5 6 0.000094963 0.000735713 -0.000081586 6 6 -0.000348385 -0.000987014 -0.000150730 7 1 0.000055810 -0.000157658 -0.000136100 8 1 0.000084053 -0.000052079 -0.000073131 9 1 0.000067628 -0.000037537 0.000145532 10 1 0.000205523 0.000177184 -0.000015844 11 1 -0.000055290 0.000141613 0.000050627 12 1 -0.000190011 -0.000096373 0.000131401 13 1 -0.000153051 -0.000246256 0.000140296 14 1 0.000079063 -0.000159317 -0.000092120 15 1 0.000119947 -0.000119101 0.000136502 16 1 0.000062474 0.000086460 -0.000225110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783448 RMS 0.000567385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597854 RMS 0.000296777 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= -1.06D-05 DEPred=-8.27D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 4.0363D+00 9.4310D-02 Trust test= 1.29D+00 RLast= 3.14D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00311 0.00689 0.01855 0.01966 Eigenvalues --- 0.03180 0.03211 0.03446 0.03590 0.03678 Eigenvalues --- 0.03950 0.04396 0.05082 0.08707 0.10046 Eigenvalues --- 0.10080 0.10265 0.10520 0.10623 0.10925 Eigenvalues --- 0.11111 0.12412 0.13543 0.14482 0.14993 Eigenvalues --- 0.16750 0.25814 0.26763 0.29036 0.29107 Eigenvalues --- 0.29140 0.29165 0.29251 0.30812 0.31299 Eigenvalues --- 0.31860 0.43016 0.59988 0.65816 0.69966 Eigenvalues --- 0.99794 1.34468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.88536964D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42522 -0.29098 -0.09174 -0.05260 0.01010 Iteration 1 RMS(Cart)= 0.00377585 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91021 -0.00160 -0.00089 -0.00072 -0.00162 2.90859 R2 2.83633 -0.00021 -0.00201 0.00018 -0.00184 2.83449 R3 2.09180 0.00015 0.00008 0.00052 0.00060 2.09240 R4 2.09749 0.00022 0.00018 0.00032 0.00051 2.09800 R5 2.90500 -0.00147 0.00025 -0.00048 -0.00023 2.90476 R6 2.08628 0.00006 0.00013 0.00030 0.00043 2.08671 R7 2.09079 0.00009 0.00008 0.00025 0.00033 2.09112 R8 2.90806 -0.00077 0.00038 -0.00037 0.00001 2.90807 R9 2.09053 0.00015 -0.00015 0.00037 0.00023 2.09076 R10 2.08687 0.00007 0.00004 0.00022 0.00026 2.08713 R11 2.83468 0.00037 -0.00012 0.00013 0.00001 2.83469 R12 2.09331 0.00019 0.00003 0.00022 0.00025 2.09356 R13 2.09732 0.00025 -0.00010 0.00033 0.00023 2.09755 R14 2.52500 0.00089 0.00058 -0.00004 0.00054 2.52554 R15 2.05711 0.00015 -0.00002 0.00005 0.00002 2.05713 R16 2.05634 0.00020 0.00011 0.00024 0.00035 2.05669 A1 1.95964 0.00025 -0.00002 0.00115 0.00112 1.96076 A2 1.91671 -0.00019 -0.00013 -0.00070 -0.00083 1.91588 A3 1.91434 0.00000 0.00019 0.00033 0.00052 1.91486 A4 1.92249 0.00001 0.00089 -0.00059 0.00031 1.92280 A5 1.89536 -0.00006 -0.00043 0.00038 -0.00005 1.89531 A6 1.85208 -0.00002 -0.00054 -0.00066 -0.00120 1.85088 A7 1.93245 0.00034 0.00037 0.00000 0.00035 1.93280 A8 1.92119 -0.00016 -0.00063 0.00042 -0.00021 1.92098 A9 1.91100 0.00001 0.00065 0.00014 0.00079 1.91179 A10 1.92492 -0.00011 0.00013 0.00019 0.00033 1.92525 A11 1.91231 -0.00007 -0.00010 0.00001 -0.00009 1.91223 A12 1.86058 -0.00002 -0.00045 -0.00079 -0.00123 1.85935 A13 1.93555 0.00039 -0.00102 -0.00033 -0.00134 1.93421 A14 1.91253 -0.00012 0.00060 0.00029 0.00089 1.91342 A15 1.92377 -0.00015 0.00016 0.00009 0.00024 1.92401 A16 1.91196 -0.00003 0.00102 0.00002 0.00104 1.91300 A17 1.91918 -0.00009 -0.00042 0.00067 0.00024 1.91942 A18 1.85931 0.00000 -0.00031 -0.00073 -0.00104 1.85827 A19 1.96780 -0.00013 -0.00037 -0.00092 -0.00127 1.96652 A20 1.91252 0.00001 0.00012 0.00018 0.00029 1.91281 A21 1.91554 0.00004 -0.00021 0.00067 0.00045 1.91599 A22 1.91763 0.00015 0.00009 0.00040 0.00049 1.91812 A23 1.89592 0.00000 0.00059 0.00026 0.00085 1.89677 A24 1.85070 -0.00007 -0.00020 -0.00057 -0.00077 1.84994 A25 2.15662 -0.00043 -0.00016 -0.00058 -0.00074 2.15588 A26 2.00420 0.00020 0.00009 0.00018 0.00026 2.00446 A27 2.12223 0.00023 0.00008 0.00040 0.00048 2.12271 A28 2.15318 -0.00033 0.00021 0.00019 0.00040 2.15357 A29 2.00702 0.00006 0.00032 -0.00025 0.00007 2.00709 A30 2.12292 0.00027 -0.00054 0.00007 -0.00047 2.12244 D1 0.79133 0.00005 0.00048 -0.00448 -0.00401 0.78732 D2 2.92426 0.00003 0.00046 -0.00395 -0.00349 2.92076 D3 -1.31902 -0.00009 -0.00006 -0.00458 -0.00464 -1.32366 D4 2.93658 0.00009 0.00152 -0.00494 -0.00342 2.93316 D5 -1.21368 0.00007 0.00150 -0.00441 -0.00291 -1.21659 D6 0.82623 -0.00004 0.00098 -0.00504 -0.00406 0.82217 D7 -1.31764 -0.00004 0.00090 -0.00595 -0.00505 -1.32269 D8 0.81528 -0.00006 0.00089 -0.00543 -0.00454 0.81074 D9 2.85519 -0.00018 0.00036 -0.00605 -0.00569 2.84951 D10 -0.29829 -0.00002 -0.00008 0.00531 0.00523 -0.29306 D11 2.85611 0.00004 0.00064 0.00493 0.00557 2.86168 D12 -2.44029 0.00004 -0.00055 0.00583 0.00528 -2.43500 D13 0.71412 0.00011 0.00017 0.00545 0.00562 0.71974 D14 1.82158 0.00010 -0.00016 0.00673 0.00658 1.82815 D15 -1.30720 0.00016 0.00057 0.00635 0.00691 -1.30029 D16 -1.03431 -0.00017 -0.00089 -0.00082 -0.00171 -1.03602 D17 1.07859 -0.00005 0.00014 -0.00083 -0.00068 1.07791 D18 3.11937 -0.00022 0.00022 -0.00150 -0.00128 3.11809 D19 3.11813 -0.00013 -0.00043 -0.00148 -0.00191 3.11622 D20 -1.05215 0.00000 0.00060 -0.00149 -0.00088 -1.05303 D21 0.98863 -0.00017 0.00068 -0.00216 -0.00148 0.98715 D22 1.07526 0.00001 0.00010 -0.00064 -0.00055 1.07471 D23 -3.09502 0.00013 0.00113 -0.00065 0.00048 -3.09455 D24 -1.05425 -0.00004 0.00121 -0.00132 -0.00012 -1.05436 D25 0.75130 -0.00003 0.00116 0.00550 0.00665 0.75795 D26 2.89293 0.00008 0.00110 0.00551 0.00661 2.89954 D27 -1.36468 0.00003 0.00080 0.00531 0.00611 -1.35857 D28 -1.36194 -0.00010 0.00037 0.00535 0.00572 -1.35623 D29 0.77969 0.00001 0.00031 0.00536 0.00567 0.78536 D30 2.80527 -0.00005 0.00001 0.00516 0.00517 2.81044 D31 2.88348 -0.00003 0.00039 0.00584 0.00623 2.88971 D32 -1.25807 0.00009 0.00033 0.00585 0.00618 -1.25189 D33 0.76751 0.00003 0.00003 0.00565 0.00568 0.77319 D34 -0.25615 0.00000 -0.00161 -0.00495 -0.00655 -0.26270 D35 2.90237 0.00003 -0.00193 -0.00459 -0.00652 2.89585 D36 -2.39491 -0.00003 -0.00156 -0.00483 -0.00639 -2.40131 D37 0.76361 -0.00001 -0.00189 -0.00447 -0.00636 0.75724 D38 1.87094 -0.00003 -0.00170 -0.00452 -0.00622 1.86472 D39 -1.25372 0.00000 -0.00203 -0.00417 -0.00619 -1.25992 D40 0.02445 0.00013 0.00083 -0.00060 0.00023 0.02468 D41 -3.13078 0.00006 0.00007 -0.00019 -0.00012 -3.13090 D42 -3.13518 0.00010 0.00118 -0.00098 0.00020 -3.13498 D43 -0.00722 0.00003 0.00042 -0.00057 -0.00016 -0.00738 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.014542 0.001800 NO RMS Displacement 0.003777 0.001200 NO Predicted change in Energy=-5.504065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925699 0.148199 0.145364 2 6 0 0.544832 0.209725 -0.304929 3 6 0 1.247964 1.436373 0.298166 4 6 0 0.546545 2.736244 -0.133699 5 6 0 -0.948552 2.637991 -0.061610 6 6 0 -1.607683 1.480687 0.049344 7 1 0 -1.470796 -0.603947 -0.457255 8 1 0 1.070066 -0.716087 -0.011075 9 1 0 1.244244 1.361575 1.402010 10 1 0 0.900074 3.576189 0.496278 11 1 0 -1.473023 3.589915 -0.123231 12 1 0 -2.694716 1.444929 0.089281 13 1 0 -0.980894 -0.202735 1.197205 14 1 0 0.591836 0.261447 -1.409291 15 1 0 2.308149 1.459215 -0.010583 16 1 0 0.836227 2.991460 -1.174372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539159 0.000000 3 C 2.531315 1.537135 0.000000 4 C 2.990544 2.532315 1.538883 0.000000 5 C 2.498485 2.861097 2.529428 1.500055 0.000000 6 C 1.499948 2.524712 2.866809 2.500125 1.336458 7 H 1.107250 2.178995 3.482129 3.915511 3.307482 8 H 2.180492 1.104242 2.181826 3.493952 3.914999 9 H 2.785695 2.174759 1.106381 2.175983 2.929125 10 H 3.899706 3.478679 2.176945 1.107864 2.146828 11 H 3.495299 3.940867 3.495581 2.192605 1.088589 12 H 2.194100 3.489384 3.948219 3.496138 2.120201 13 H 1.110212 2.180452 2.909082 3.569590 3.107312 14 H 2.175475 1.106571 2.174021 2.784565 3.136399 15 H 3.492973 2.181089 1.104464 2.179268 3.463844 16 H 3.595861 2.928974 2.180869 1.109978 2.132748 6 7 8 9 10 6 C 0.000000 7 H 2.149669 0.000000 8 H 3.464073 2.582176 0.000000 9 H 3.158699 3.832960 2.518696 0.000000 10 H 3.298443 4.899366 4.325499 2.417296 0.000000 11 H 2.120556 4.207143 5.002153 3.830848 2.452666 12 H 1.088354 2.448382 4.342079 4.152783 4.198860 13 H 2.131750 1.771500 2.435141 2.727683 4.278973 14 H 2.907240 2.430994 1.771803 3.088581 3.835846 15 H 3.916349 4.328577 2.502956 1.771115 2.592521 16 H 3.122917 4.331693 3.892794 3.075832 1.771174 11 12 13 14 15 11 H 0.000000 12 H 2.477631 0.000000 13 H 4.045978 2.622876 0.000000 14 H 4.122655 3.801022 3.079410 0.000000 15 H 4.341639 5.003882 3.877968 2.517292 0.000000 16 H 2.606852 4.056615 4.373693 2.750979 2.422547 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 1.490820 0.038635 -0.121692 2 6 0 0.689143 -1.199516 0.317976 3 6 0 -0.714486 -1.189889 -0.308534 4 6 0 -1.490718 0.071963 0.107827 5 6 0 -0.651227 1.313624 0.047036 6 6 0 0.682202 1.299426 -0.041760 7 1 0 2.405047 0.131650 0.495996 8 1 0 1.228844 -2.120383 0.034996 9 1 0 -0.629689 -1.226712 -1.411046 10 1 0 -2.383774 0.188598 -0.537317 11 1 0 -1.210004 2.246499 0.097409 12 1 0 1.261549 2.220203 -0.074034 13 1 0 1.839158 -0.092787 -1.167617 14 1 0 0.602453 -1.211706 1.421079 15 1 0 -1.273613 -2.093416 -0.007111 16 1 0 -1.874380 -0.047408 1.142527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7088128 4.5386030 2.5438829 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 146.4262366141 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000235 0.000039 -0.000472 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) = -0.616855915825E-02 A.U. after 9 cycles NFock= 8 Conv=0.86D-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 0.001527795 -0.000033776 -0.000138750 2 6 -0.000510198 0.001191046 0.001058330 3 6 -0.001236973 -0.000386014 -0.001230988 4 6 0.000783978 -0.000768584 0.000620074 5 6 -0.000017910 0.000543350 -0.000128226 6 6 -0.000569831 -0.000161976 -0.000223032 7 1 0.000017200 -0.000087580 -0.000106341 8 1 0.000092360 0.000024359 -0.000051445 9 1 -0.000033826 -0.000009229 0.000049913 10 1 0.000160000 0.000103448 -0.000028179 11 1 -0.000058473 0.000079040 0.000051740 12 1 -0.000138947 -0.000078258 0.000119718 13 1 -0.000099315 -0.000205153 0.000095764 14 1 0.000031022 -0.000116407 -0.000037778 15 1 0.000054095 -0.000114041 0.000111710 16 1 -0.000000976 0.000019776 -0.000162509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527795 RMS 0.000476679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422345 RMS 0.000253196 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= -8.00D-06 DEPred=-5.50D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 4.0363D+00 9.3897D-02 Trust test= 1.45D+00 RLast= 3.13D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00312 0.00716 0.01848 0.01966 Eigenvalues --- 0.03171 0.03206 0.03386 0.03626 0.03681 Eigenvalues --- 0.03819 0.04447 0.04995 0.08815 0.10014 Eigenvalues --- 0.10102 0.10449 0.10525 0.10646 0.10919 Eigenvalues --- 0.11204 0.12340 0.13541 0.14585 0.15049 Eigenvalues --- 0.16814 0.26101 0.26454 0.28447 0.29084 Eigenvalues --- 0.29129 0.29157 0.29233 0.30407 0.30927 Eigenvalues --- 0.31392 0.43727 0.61001 0.65474 0.70200 Eigenvalues --- 0.91905 1.11475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.03998293D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.01489 -2.49604 0.17880 0.22184 0.08052 Iteration 1 RMS(Cart)= 0.00712949 RMS(Int)= 0.00002688 Iteration 2 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90859 -0.00110 -0.00217 -0.00083 -0.00299 2.90560 R2 2.83449 0.00042 -0.00079 0.00035 -0.00044 2.83405 R3 2.09240 0.00011 0.00119 -0.00020 0.00099 2.09339 R4 2.09800 0.00016 0.00088 -0.00025 0.00062 2.09862 R5 2.90476 -0.00142 -0.00099 -0.00105 -0.00204 2.90273 R6 2.08671 0.00001 0.00082 -0.00006 0.00076 2.08748 R7 2.09112 0.00003 0.00067 0.00001 0.00068 2.09179 R8 2.90807 -0.00079 -0.00066 -0.00047 -0.00113 2.90694 R9 2.09076 0.00005 0.00078 -0.00002 0.00077 2.09152 R10 2.08713 0.00002 0.00060 -0.00017 0.00043 2.08756 R11 2.83469 0.00040 0.00018 0.00057 0.00074 2.83543 R12 2.09356 0.00011 0.00056 -0.00039 0.00017 2.09373 R13 2.09755 0.00016 0.00072 -0.00006 0.00065 2.09821 R14 2.52554 0.00061 0.00028 0.00068 0.00095 2.52649 R15 2.05713 0.00009 0.00011 -0.00021 -0.00010 2.05703 R16 2.05669 0.00015 0.00055 -0.00022 0.00034 2.05703 A1 1.96076 0.00014 0.00246 -0.00033 0.00213 1.96289 A2 1.91588 -0.00011 -0.00152 0.00030 -0.00122 1.91466 A3 1.91486 0.00001 0.00076 0.00042 0.00117 1.91603 A4 1.92280 0.00001 -0.00051 -0.00014 -0.00064 1.92216 A5 1.89531 -0.00003 0.00038 -0.00031 0.00006 1.89538 A6 1.85088 -0.00002 -0.00179 0.00008 -0.00170 1.84918 A7 1.93280 0.00028 0.00090 0.00069 0.00160 1.93440 A8 1.92098 -0.00010 0.00028 -0.00031 -0.00004 1.92094 A9 1.91179 -0.00002 0.00065 0.00007 0.00071 1.91250 A10 1.92525 -0.00011 0.00031 -0.00037 -0.00007 1.92518 A11 1.91223 -0.00007 -0.00015 0.00022 0.00006 1.91229 A12 1.85935 0.00000 -0.00209 -0.00033 -0.00242 1.85693 A13 1.93421 0.00043 -0.00056 0.00050 -0.00007 1.93414 A14 1.91342 -0.00014 0.00082 -0.00066 0.00017 1.91359 A15 1.92401 -0.00017 0.00013 0.00021 0.00035 1.92436 A16 1.91300 -0.00009 0.00070 -0.00062 0.00008 1.91308 A17 1.91942 -0.00009 0.00088 0.00017 0.00107 1.92049 A18 1.85827 0.00004 -0.00202 0.00037 -0.00165 1.85662 A19 1.96652 -0.00001 -0.00182 -0.00017 -0.00201 1.96451 A20 1.91281 0.00000 0.00032 0.00062 0.00096 1.91376 A21 1.91599 -0.00002 0.00138 -0.00069 0.00068 1.91667 A22 1.91812 0.00011 0.00099 0.00064 0.00163 1.91975 A23 1.89677 -0.00005 0.00065 -0.00097 -0.00030 1.89647 A24 1.84994 -0.00003 -0.00149 0.00061 -0.00089 1.84905 A25 2.15588 -0.00035 -0.00122 -0.00010 -0.00134 2.15454 A26 2.00446 0.00019 0.00029 0.00056 0.00085 2.00532 A27 2.12271 0.00016 0.00091 -0.00044 0.00049 2.12320 A28 2.15357 -0.00035 0.00052 -0.00008 0.00043 2.15400 A29 2.00709 0.00009 -0.00030 -0.00029 -0.00059 2.00650 A30 2.12244 0.00026 -0.00022 0.00036 0.00014 2.12258 D1 0.78732 0.00000 -0.00985 0.00011 -0.00974 0.77758 D2 2.92076 -0.00001 -0.00868 -0.00010 -0.00878 2.91198 D3 -1.32366 -0.00008 -0.01067 -0.00065 -0.01132 -1.33498 D4 2.93316 0.00003 -0.00989 -0.00008 -0.00997 2.92318 D5 -1.21659 0.00002 -0.00872 -0.00029 -0.00901 -1.22560 D6 0.82217 -0.00005 -0.01071 -0.00084 -0.01155 0.81062 D7 -1.32269 -0.00005 -0.01249 0.00043 -0.01206 -1.33475 D8 0.81074 -0.00006 -0.01131 0.00022 -0.01110 0.79965 D9 2.84951 -0.00014 -0.01331 -0.00033 -0.01363 2.83587 D10 -0.29306 -0.00004 0.00969 -0.00038 0.00930 -0.28376 D11 2.86168 0.00005 0.00966 0.00135 0.01101 2.87269 D12 -2.43500 0.00000 0.01028 -0.00044 0.00984 -2.42516 D13 0.71974 0.00009 0.01026 0.00129 0.01155 0.73129 D14 1.82815 0.00003 0.01249 -0.00028 0.01220 1.84036 D15 -1.30029 0.00012 0.01246 0.00145 0.01391 -1.28638 D16 -1.03602 -0.00010 0.00009 0.00017 0.00026 -1.03576 D17 1.07791 -0.00003 0.00113 -0.00071 0.00042 1.07833 D18 3.11809 -0.00016 -0.00076 -0.00053 -0.00128 3.11681 D19 3.11622 -0.00010 -0.00108 0.00035 -0.00073 3.11550 D20 -1.05303 -0.00003 -0.00003 -0.00053 -0.00056 -1.05360 D21 0.98715 -0.00016 -0.00192 -0.00035 -0.00227 0.98488 D22 1.07471 0.00001 0.00138 0.00084 0.00222 1.07693 D23 -3.09455 0.00008 0.00242 -0.00004 0.00238 -3.09217 D24 -1.05436 -0.00005 0.00054 0.00014 0.00068 -1.05369 D25 0.75795 -0.00005 0.01023 -0.00084 0.00940 0.76735 D26 2.89954 0.00007 0.01048 0.00031 0.01080 2.91033 D27 -1.35857 0.00003 0.00965 0.00100 0.01066 -1.34791 D28 -1.35623 -0.00010 0.00912 0.00006 0.00918 -1.34704 D29 0.78536 0.00003 0.00936 0.00121 0.01058 0.79594 D30 2.81044 -0.00001 0.00853 0.00190 0.01044 2.82088 D31 2.88971 -0.00004 0.01064 -0.00012 0.01052 2.90023 D32 -1.25189 0.00009 0.01089 0.00103 0.01191 -1.23998 D33 0.77319 0.00005 0.01006 0.00172 0.01178 0.78497 D34 -0.26270 0.00007 -0.01147 0.00045 -0.01101 -0.27371 D35 2.89585 0.00007 -0.01021 -0.00091 -0.01111 2.88473 D36 -2.40131 -0.00001 -0.01134 -0.00069 -0.01202 -2.41332 D37 0.75724 -0.00001 -0.01008 -0.00205 -0.01213 0.74512 D38 1.86472 0.00000 -0.01046 -0.00122 -0.01168 1.85304 D39 -1.25992 0.00000 -0.00920 -0.00259 -0.01178 -1.27170 D40 0.02468 0.00013 0.00123 0.00032 0.00156 0.02624 D41 -3.13090 0.00003 0.00126 -0.00153 -0.00026 -3.13117 D42 -3.13498 0.00013 -0.00012 0.00178 0.00168 -3.13330 D43 -0.00738 0.00003 -0.00009 -0.00006 -0.00015 -0.00753 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.024776 0.001800 NO RMS Displacement 0.007131 0.001200 NO Predicted change in Energy=-5.000449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925281 0.148418 0.141088 2 6 0 0.545654 0.210486 -0.302347 3 6 0 1.246349 1.437777 0.299528 4 6 0 0.546691 2.736015 -0.137938 5 6 0 -0.948473 2.639417 -0.057345 6 6 0 -1.607185 1.481216 0.052785 7 1 0 -1.468392 -0.598968 -0.470144 8 1 0 1.070501 -0.714849 -0.004801 9 1 0 1.239141 1.365882 1.403953 10 1 0 0.905788 3.580314 0.483167 11 1 0 -1.472802 3.591798 -0.111744 12 1 0 -2.694122 1.445140 0.099391 13 1 0 -0.986807 -0.212107 1.189677 14 1 0 0.598364 0.258148 -1.406993 15 1 0 2.308228 1.459228 -0.004275 16 1 0 0.830920 2.983263 -1.182400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537575 0.000000 3 C 2.530520 1.536058 0.000000 4 C 2.990019 2.530875 1.538285 0.000000 5 C 2.498997 2.862193 2.527556 1.500447 0.000000 6 C 1.499714 2.524993 2.864512 2.500015 1.336959 7 H 1.107773 2.177097 3.480021 3.910630 3.305731 8 H 2.179372 1.104646 2.181133 3.492931 3.915370 9 H 2.785996 2.174241 1.106786 2.175817 2.922831 10 H 3.904835 3.478861 2.177193 1.107954 2.148423 11 H 3.495792 3.942558 3.493241 2.193490 1.088535 12 H 2.193633 3.490260 3.945557 3.496505 2.120885 13 H 1.110542 2.180173 2.915728 3.578491 3.112511 14 H 2.174877 1.106930 2.173390 2.784420 3.143994 15 H 3.492124 2.180566 1.104691 2.179694 3.464356 16 H 3.587786 2.923040 2.181105 1.110324 2.133123 6 7 8 9 10 6 C 0.000000 7 H 2.149392 0.000000 8 H 3.463527 2.583786 0.000000 9 H 3.152861 3.834529 2.518426 0.000000 10 H 3.302495 4.900197 4.325930 2.421297 0.000000 11 H 2.121246 4.206066 5.002703 3.821868 2.451885 12 H 1.088533 2.450544 4.341520 4.144722 4.203047 13 H 2.131839 1.771043 2.431469 2.736934 4.296920 14 H 2.913982 2.425657 1.770813 3.088542 3.834580 15 H 3.915890 4.326206 2.501715 1.770527 2.589101 16 H 3.118683 4.315846 3.888467 3.077627 1.770929 11 12 13 14 15 11 H 0.000000 12 H 2.478778 0.000000 13 H 4.049639 2.617273 0.000000 14 H 4.132870 3.810329 3.078409 0.000000 15 H 4.342302 5.003443 3.882799 2.516713 0.000000 16 H 2.612231 4.053977 4.375073 2.744226 2.427571 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 1.490481 0.047803 -0.116936 2 6 0 0.696094 -1.196052 0.314236 3 6 0 -0.706900 -1.192091 -0.311116 4 6 0 -1.490694 0.061945 0.112417 5 6 0 -0.660349 1.309857 0.044734 6 6 0 0.673702 1.303418 -0.043166 7 1 0 2.398810 0.146482 0.509451 8 1 0 1.241477 -2.112546 0.026418 9 1 0 -0.622581 -1.222500 -1.414267 10 1 0 -2.391135 0.171088 -0.523867 11 1 0 -1.225379 2.239204 0.089034 12 1 0 1.247540 2.227643 -0.080895 13 1 0 1.851115 -0.079364 -1.159565 14 1 0 0.610095 -1.217169 1.417617 15 1 0 -1.259858 -2.101695 -0.015817 16 1 0 -1.864085 -0.060419 1.150889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109613 4.5396379 2.5444859 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 146.4340232132 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000484 0.000023 -0.003139 Ang= -0.36 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) = -0.618079743862E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 0.000641158 -0.000467736 0.000028369 2 6 0.000180732 0.000602149 0.000474142 3 6 -0.000622350 -0.000159438 -0.000723321 4 6 0.000491252 -0.000466921 0.000441775 5 6 -0.000104415 0.000056978 -0.000094615 6 6 -0.000393710 0.000528715 -0.000155750 7 1 -0.000023102 0.000016780 -0.000032312 8 1 0.000066022 0.000082912 -0.000013748 9 1 -0.000083979 0.000026364 -0.000053148 10 1 0.000043952 -0.000005967 -0.000024701 11 1 -0.000030366 0.000014493 0.000021701 12 1 -0.000043793 -0.000020904 0.000067215 13 1 -0.000027339 -0.000075206 0.000017994 14 1 -0.000032332 -0.000036013 0.000026415 15 1 -0.000032021 -0.000054100 0.000046954 16 1 -0.000029709 -0.000042106 -0.000026970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723321 RMS 0.000265255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848763 RMS 0.000143353 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= -1.22D-05 DEPred=-5.00D-06 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 4.0363D+00 1.8385D-01 Trust test= 2.45D+00 RLast= 6.13D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00308 0.00735 0.01852 0.01967 Eigenvalues --- 0.03130 0.03209 0.03329 0.03653 0.03699 Eigenvalues --- 0.03766 0.04320 0.05100 0.08970 0.09984 Eigenvalues --- 0.10108 0.10468 0.10495 0.10781 0.10920 Eigenvalues --- 0.11245 0.12063 0.13539 0.14499 0.15031 Eigenvalues --- 0.16821 0.25757 0.26915 0.28162 0.29084 Eigenvalues --- 0.29128 0.29158 0.29232 0.29856 0.31139 Eigenvalues --- 0.31391 0.44041 0.60801 0.63419 0.69545 Eigenvalues --- 0.73633 1.06342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.53916649D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02005 -1.94060 0.68176 0.27394 -0.03514 Iteration 1 RMS(Cart)= 0.00424433 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90560 -0.00023 -0.00132 0.00035 -0.00097 2.90462 R2 2.83405 0.00060 0.00187 0.00019 0.00206 2.83611 R3 2.09339 0.00002 0.00040 -0.00015 0.00025 2.09364 R4 2.09862 0.00004 0.00007 -0.00014 -0.00007 2.09855 R5 2.90273 -0.00085 -0.00200 -0.00025 -0.00225 2.90048 R6 2.08748 -0.00004 0.00030 -0.00009 0.00021 2.08769 R7 2.09179 -0.00003 0.00035 -0.00013 0.00022 2.09202 R8 2.90694 -0.00058 -0.00128 -0.00035 -0.00163 2.90530 R9 2.09152 -0.00005 0.00059 -0.00015 0.00044 2.09196 R10 2.08756 -0.00004 0.00015 -0.00007 0.00009 2.08765 R11 2.83543 0.00019 0.00083 -0.00009 0.00075 2.83618 R12 2.09373 0.00000 -0.00005 -0.00007 -0.00012 2.09361 R13 2.09821 0.00001 0.00043 -0.00015 0.00029 2.09849 R14 2.52649 0.00002 0.00034 -0.00029 0.00005 2.52654 R15 2.05703 0.00003 -0.00014 0.00010 -0.00004 2.05700 R16 2.05703 0.00005 -0.00004 0.00002 -0.00003 2.05700 A1 1.96289 -0.00001 0.00097 -0.00001 0.00095 1.96385 A2 1.91466 0.00001 -0.00041 0.00024 -0.00017 1.91450 A3 1.91603 0.00001 0.00071 0.00002 0.00073 1.91676 A4 1.92216 0.00000 -0.00131 -0.00026 -0.00158 1.92058 A5 1.89538 0.00000 0.00040 -0.00016 0.00025 1.89562 A6 1.84918 -0.00001 -0.00043 0.00018 -0.00025 1.84892 A7 1.93440 0.00010 0.00094 -0.00018 0.00076 1.93516 A8 1.92094 0.00001 0.00049 0.00001 0.00050 1.92144 A9 1.91250 -0.00003 -0.00024 -0.00017 -0.00041 1.91209 A10 1.92518 -0.00007 -0.00036 -0.00020 -0.00056 1.92462 A11 1.91229 -0.00002 0.00025 0.00038 0.00063 1.91293 A12 1.85693 0.00001 -0.00116 0.00017 -0.00098 1.85595 A13 1.93414 0.00025 0.00130 -0.00048 0.00083 1.93497 A14 1.91359 -0.00007 -0.00077 0.00033 -0.00045 1.91315 A15 1.92436 -0.00010 0.00010 0.00012 0.00021 1.92457 A16 1.91308 -0.00009 -0.00123 0.00018 -0.00106 1.91202 A17 1.92049 -0.00005 0.00109 -0.00009 0.00099 1.92148 A18 1.85662 0.00005 -0.00058 -0.00003 -0.00061 1.85601 A19 1.96451 0.00011 -0.00067 -0.00029 -0.00094 1.96357 A20 1.91376 -0.00001 0.00062 0.00010 0.00071 1.91447 A21 1.91667 -0.00007 0.00033 0.00000 0.00032 1.91699 A22 1.91975 0.00000 0.00092 -0.00006 0.00085 1.92060 A23 1.89647 -0.00005 -0.00108 0.00025 -0.00083 1.89564 A24 1.84905 0.00002 -0.00009 0.00003 -0.00005 1.84899 A25 2.15454 -0.00014 -0.00061 -0.00012 -0.00071 2.15384 A26 2.00532 0.00009 0.00061 -0.00013 0.00047 2.00578 A27 2.12320 0.00005 0.00001 0.00025 0.00025 2.12345 A28 2.15400 -0.00023 -0.00008 0.00000 -0.00007 2.15393 A29 2.00650 0.00009 -0.00072 0.00004 -0.00068 2.00582 A30 2.12258 0.00014 0.00079 -0.00004 0.00074 2.12332 D1 0.77758 -0.00002 -0.00545 -0.00063 -0.00608 0.77150 D2 2.91198 -0.00003 -0.00495 -0.00099 -0.00594 2.90604 D3 -1.33498 -0.00004 -0.00621 -0.00088 -0.00709 -1.34207 D4 2.92318 -0.00002 -0.00676 -0.00080 -0.00756 2.91562 D5 -1.22560 -0.00003 -0.00626 -0.00117 -0.00742 -1.23302 D6 0.81062 -0.00004 -0.00752 -0.00105 -0.00857 0.80205 D7 -1.33475 -0.00002 -0.00711 -0.00044 -0.00754 -1.34230 D8 0.79965 -0.00004 -0.00660 -0.00080 -0.00740 0.79225 D9 2.83587 -0.00004 -0.00787 -0.00069 -0.00855 2.82732 D10 -0.28376 -0.00003 0.00528 0.00089 0.00616 -0.27760 D11 2.87269 0.00004 0.00590 0.00128 0.00717 2.87986 D12 -2.42516 -0.00003 0.00607 0.00078 0.00685 -2.41831 D13 0.73129 0.00003 0.00669 0.00117 0.00786 0.73916 D14 1.84036 -0.00002 0.00708 0.00080 0.00788 1.84824 D15 -1.28638 0.00005 0.00770 0.00119 0.00889 -1.27748 D16 -1.03576 -0.00002 0.00128 -0.00101 0.00027 -1.03549 D17 1.07833 -0.00001 0.00008 -0.00089 -0.00081 1.07753 D18 3.11681 -0.00005 -0.00103 -0.00066 -0.00169 3.11512 D19 3.11550 -0.00005 0.00028 -0.00077 -0.00049 3.11501 D20 -1.05360 -0.00004 -0.00093 -0.00065 -0.00157 -1.05516 D21 0.98488 -0.00008 -0.00204 -0.00041 -0.00245 0.98243 D22 1.07693 -0.00001 0.00175 -0.00109 0.00066 1.07759 D23 -3.09217 0.00000 0.00055 -0.00097 -0.00042 -3.09258 D24 -1.05369 -0.00004 -0.00056 -0.00074 -0.00130 -1.05499 D25 0.76735 -0.00002 0.00245 0.00244 0.00489 0.77224 D26 2.91033 0.00005 0.00361 0.00222 0.00584 2.91617 D27 -1.34791 0.00002 0.00405 0.00232 0.00636 -1.34154 D28 -1.34704 -0.00004 0.00339 0.00222 0.00561 -1.34143 D29 0.79594 0.00003 0.00455 0.00201 0.00656 0.80250 D30 2.82088 0.00001 0.00498 0.00210 0.00708 2.82797 D31 2.90023 -0.00002 0.00418 0.00221 0.00639 2.90662 D32 -1.23998 0.00005 0.00534 0.00199 0.00734 -1.23264 D33 0.78497 0.00003 0.00578 0.00208 0.00786 0.79283 D34 -0.27371 0.00008 -0.00245 -0.00232 -0.00478 -0.27848 D35 2.88473 0.00006 -0.00322 -0.00223 -0.00545 2.87929 D36 -2.41332 0.00002 -0.00345 -0.00220 -0.00564 -2.41897 D37 0.74512 0.00000 -0.00421 -0.00210 -0.00632 0.73880 D38 1.85304 0.00002 -0.00324 -0.00234 -0.00557 1.84747 D39 -1.27170 0.00000 -0.00400 -0.00225 -0.00624 -1.27795 D40 0.02624 0.00005 -0.00117 0.00066 -0.00051 0.02573 D41 -3.13117 -0.00002 -0.00184 0.00024 -0.00161 -3.13277 D42 -3.13330 0.00008 -0.00035 0.00055 0.00020 -3.13310 D43 -0.00753 0.00001 -0.00102 0.00013 -0.00089 -0.00842 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.014799 0.001800 NO RMS Displacement 0.004245 0.001200 NO Predicted change in Energy=-1.295606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924772 0.148072 0.138827 2 6 0 0.546704 0.210855 -0.300916 3 6 0 1.245168 1.438512 0.299767 4 6 0 0.546947 2.735653 -0.140204 5 6 0 -0.948462 2.640357 -0.055328 6 6 0 -1.607159 1.482143 0.055088 7 1 0 -1.467359 -0.595307 -0.477975 8 1 0 1.072190 -0.713463 -0.000939 9 1 0 1.234725 1.368528 1.404522 10 1 0 0.909056 3.582071 0.476132 11 1 0 -1.472428 3.593114 -0.106132 12 1 0 -2.693852 1.445580 0.106428 13 1 0 -0.989811 -0.218224 1.185163 14 1 0 0.601686 0.255780 -1.405684 15 1 0 2.308160 1.459076 -0.000353 16 1 0 0.827780 2.978432 -1.186792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537061 0.000000 3 C 2.529778 1.534867 0.000000 4 C 2.989881 2.529908 1.537421 0.000000 5 C 2.499948 2.863270 2.526368 1.500843 0.000000 6 C 1.500803 2.526270 2.863135 2.499920 1.336987 7 H 1.107907 2.176625 3.478377 3.907276 3.304150 8 H 2.179366 1.104756 2.179757 3.491658 3.915878 9 H 2.784766 2.173040 1.107019 2.174453 2.918049 10 H 3.907563 3.478535 2.176906 1.107889 2.149337 11 H 3.496890 3.943921 3.491761 2.194146 1.088516 12 H 2.194133 3.491658 3.943768 3.496840 2.121330 13 H 1.110505 2.180233 2.919560 3.583798 3.116410 14 H 2.174210 1.107047 2.172899 2.784638 3.148433 15 H 3.491411 2.179707 1.104738 2.179697 3.464683 16 H 3.583244 2.919463 2.180694 1.110476 2.132965 6 7 8 9 10 6 C 0.000000 7 H 2.149302 0.000000 8 H 3.464497 2.586664 0.000000 9 H 3.148045 3.834280 2.517226 0.000000 10 H 3.304288 4.899812 4.325023 2.422341 0.000000 11 H 2.121401 4.204897 5.003274 3.815695 2.451657 12 H 1.088518 2.451740 4.342357 4.138200 4.205023 13 H 2.132940 1.770953 2.429804 2.741251 4.307048 14 H 2.918359 2.421970 1.770343 3.088075 3.834048 15 H 3.915780 4.324714 2.499509 1.770349 2.586820 16 H 3.116100 4.306007 3.885367 3.077711 1.770961 11 12 13 14 15 11 H 0.000000 12 H 2.479709 0.000000 13 H 4.052981 2.614511 0.000000 14 H 4.138670 3.816107 3.077341 0.000000 15 H 4.342597 5.003169 3.885278 2.516929 0.000000 16 H 2.614693 4.052647 4.375890 2.740779 2.430557 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 1.490465 0.055635 -0.114233 2 6 0 0.702212 -1.193160 0.312060 3 6 0 -0.699922 -1.194465 -0.312308 4 6 0 -1.490640 0.052982 0.114662 5 6 0 -0.668275 1.306470 0.043862 6 6 0 0.665814 1.307610 -0.044116 7 1 0 2.394289 0.160429 0.517889 8 1 0 1.251641 -2.106374 0.021108 9 1 0 -0.615322 -1.219711 -1.415801 10 1 0 -2.394993 0.156006 -0.516962 11 1 0 -1.238990 2.232450 0.085249 12 1 0 1.234818 2.234637 -0.085703 13 1 0 1.858686 -0.068413 -1.154544 14 1 0 0.617419 -1.219017 1.415552 15 1 0 -1.247503 -2.108826 -0.021542 16 1 0 -1.857969 -0.071613 1.155192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110076 4.5408656 2.5446192 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 146.4385223445 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\Extention\photocyclic_optimisedproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000318 0.000050 -0.002804 Ang= -0.32 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) = -0.618497370692E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 -0.000020829 -0.000034250 0.000004380 2 6 0.000122623 0.000110086 0.000062000 3 6 -0.000105214 0.000009467 -0.000140910 4 6 0.000065033 -0.000122390 0.000088457 5 6 0.000008018 -0.000023125 -0.000014368 6 6 -0.000002783 0.000044622 -0.000013426 7 1 -0.000007492 0.000011527 0.000004892 8 1 0.000003337 0.000016251 -0.000000854 9 1 -0.000019804 0.000007342 -0.000017291 10 1 -0.000006229 -0.000010856 -0.000006320 11 1 -0.000002087 -0.000008960 0.000005054 12 1 0.000002988 -0.000000886 0.000006712 13 1 -0.000008407 0.000010595 -0.000002263 14 1 -0.000011851 0.000006015 0.000010934 15 1 -0.000018206 0.000005554 0.000000727 16 1 0.000000902 -0.000020994 0.000012275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140910 RMS 0.000044883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173690 RMS 0.000027373 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= -4.18D-06 DEPred=-1.30D-06 R= 3.22D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 4.0363D+00 1.1437D-01 Trust test= 3.22D+00 RLast= 3.81D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00305 0.00755 0.01834 0.01967 Eigenvalues --- 0.03144 0.03209 0.03337 0.03640 0.03670 Eigenvalues --- 0.03825 0.04215 0.05151 0.08842 0.09956 Eigenvalues --- 0.10093 0.10205 0.10430 0.10557 0.10921 Eigenvalues --- 0.11082 0.12105 0.13535 0.14359 0.15066 Eigenvalues --- 0.16728 0.25518 0.26859 0.29022 0.29089 Eigenvalues --- 0.29141 0.29206 0.29253 0.29424 0.31350 Eigenvalues --- 0.31446 0.41061 0.46441 0.61233 0.66171 Eigenvalues --- 0.70152 1.03340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.79572984D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13440 -0.16842 -0.02393 0.08637 -0.02843 Iteration 1 RMS(Cart)= 0.00019012 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90462 0.00004 0.00003 0.00001 0.00004 2.90466 R2 2.83611 0.00000 0.00031 -0.00016 0.00015 2.83626 R3 2.09364 -0.00001 -0.00003 -0.00001 -0.00004 2.09360 R4 2.09855 -0.00001 -0.00005 0.00001 -0.00004 2.09851 R5 2.90048 -0.00015 -0.00020 -0.00016 -0.00037 2.90011 R6 2.08769 -0.00001 -0.00001 0.00000 -0.00002 2.08767 R7 2.09202 -0.00001 -0.00001 0.00001 0.00000 2.09202 R8 2.90530 -0.00017 -0.00016 -0.00015 -0.00032 2.90499 R9 2.09196 -0.00002 0.00002 0.00003 0.00004 2.09200 R10 2.08765 -0.00002 -0.00001 0.00001 0.00000 2.08765 R11 2.83618 -0.00001 0.00007 -0.00001 0.00006 2.83624 R12 2.09361 -0.00001 -0.00004 0.00001 -0.00003 2.09358 R13 2.09849 -0.00002 0.00000 0.00000 0.00000 2.09850 R14 2.52654 -0.00004 -0.00003 0.00004 0.00000 2.52654 R15 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05697 R16 2.05700 0.00000 -0.00003 0.00001 -0.00002 2.05698 A1 1.96385 -0.00002 -0.00001 -0.00005 -0.00005 1.96380 A2 1.91450 0.00002 0.00006 0.00001 0.00007 1.91456 A3 1.91676 0.00001 0.00003 0.00007 0.00011 1.91687 A4 1.92058 0.00000 -0.00015 0.00005 -0.00011 1.92047 A5 1.89562 0.00000 0.00000 -0.00007 -0.00007 1.89556 A6 1.84892 0.00000 0.00007 -0.00001 0.00006 1.84898 A7 1.93516 0.00001 0.00005 0.00004 0.00009 1.93525 A8 1.92144 0.00001 0.00004 -0.00001 0.00003 1.92147 A9 1.91209 -0.00001 -0.00009 -0.00009 -0.00018 1.91192 A10 1.92462 -0.00001 -0.00009 0.00005 -0.00004 1.92458 A11 1.91293 0.00000 0.00008 0.00001 0.00009 1.91301 A12 1.85595 0.00001 0.00000 0.00000 0.00000 1.85594 A13 1.93497 0.00003 0.00015 0.00010 0.00026 1.93522 A14 1.91315 -0.00001 -0.00009 -0.00001 -0.00010 1.91304 A15 1.92457 0.00000 0.00001 0.00001 0.00002 1.92459 A16 1.91202 -0.00002 -0.00015 -0.00002 -0.00017 1.91185 A17 1.92148 -0.00001 0.00006 -0.00006 0.00000 1.92148 A18 1.85601 0.00001 0.00002 -0.00003 -0.00001 1.85600 A19 1.96357 0.00003 -0.00002 0.00013 0.00012 1.96369 A20 1.91447 0.00000 0.00006 0.00005 0.00011 1.91457 A21 1.91699 -0.00003 -0.00001 -0.00011 -0.00012 1.91687 A22 1.92060 -0.00001 0.00006 -0.00011 -0.00005 1.92055 A23 1.89564 0.00000 -0.00014 0.00005 -0.00009 1.89555 A24 1.84899 0.00001 0.00005 -0.00003 0.00003 1.84902 A25 2.15384 0.00000 -0.00002 0.00001 -0.00001 2.15383 A26 2.00578 0.00001 0.00002 0.00003 0.00005 2.00583 A27 2.12345 0.00000 0.00000 -0.00003 -0.00004 2.12341 A28 2.15393 -0.00003 -0.00003 -0.00003 -0.00006 2.15387 A29 2.00582 0.00001 -0.00006 0.00004 -0.00003 2.00579 A30 2.12332 0.00002 0.00010 -0.00001 0.00009 2.12341 D1 0.77150 -0.00001 -0.00027 0.00027 0.00001 0.77151 D2 2.90604 -0.00001 -0.00031 0.00035 0.00004 2.90608 D3 -1.34207 0.00000 -0.00034 0.00029 -0.00005 -1.34212 D4 2.91562 -0.00001 -0.00043 0.00031 -0.00012 2.91550 D5 -1.23302 -0.00001 -0.00047 0.00039 -0.00009 -1.23311 D6 0.80205 0.00000 -0.00050 0.00033 -0.00017 0.80188 D7 -1.34230 0.00000 -0.00029 0.00034 0.00005 -1.34225 D8 0.79225 0.00000 -0.00034 0.00042 0.00008 0.79233 D9 2.82732 0.00001 -0.00037 0.00036 -0.00001 2.82731 D10 -0.27760 0.00000 0.00012 -0.00028 -0.00016 -0.27776 D11 2.87986 0.00001 0.00027 -0.00025 0.00002 2.87988 D12 -2.41831 -0.00001 0.00016 -0.00029 -0.00013 -2.41844 D13 0.73916 0.00000 0.00030 -0.00026 0.00005 0.73920 D14 1.84824 0.00000 0.00017 -0.00027 -0.00010 1.84814 D15 -1.27748 0.00001 0.00031 -0.00023 0.00008 -1.27741 D16 -1.03549 0.00001 0.00011 0.00018 0.00029 -1.03520 D17 1.07753 0.00000 -0.00004 0.00021 0.00017 1.07770 D18 3.11512 0.00001 -0.00007 0.00018 0.00010 3.11523 D19 3.11501 0.00000 0.00008 0.00013 0.00021 3.11522 D20 -1.05516 -0.00001 -0.00007 0.00016 0.00009 -1.05507 D21 0.98243 0.00000 -0.00010 0.00013 0.00003 0.98246 D22 1.07759 0.00000 0.00009 0.00010 0.00019 1.07778 D23 -3.09258 -0.00001 -0.00006 0.00013 0.00007 -3.09251 D24 -1.05499 0.00000 -0.00009 0.00010 0.00000 -1.05498 D25 0.77224 0.00000 0.00009 -0.00061 -0.00052 0.77172 D26 2.91617 0.00000 0.00020 -0.00062 -0.00043 2.91575 D27 -1.34154 0.00000 0.00029 -0.00069 -0.00040 -1.34194 D28 -1.34143 0.00000 0.00021 -0.00065 -0.00044 -1.34187 D29 0.80250 0.00000 0.00031 -0.00066 -0.00035 0.80215 D30 2.82797 0.00000 0.00040 -0.00073 -0.00032 2.82764 D31 2.90662 0.00000 0.00024 -0.00057 -0.00032 2.90629 D32 -1.23264 0.00001 0.00035 -0.00058 -0.00023 -1.23287 D33 0.79283 0.00000 0.00044 -0.00064 -0.00020 0.79263 D34 -0.27848 0.00002 -0.00017 0.00064 0.00048 -0.27801 D35 2.87929 0.00001 -0.00020 0.00048 0.00028 2.87957 D36 -2.41897 0.00000 -0.00027 0.00057 0.00029 -2.41867 D37 0.73880 0.00000 -0.00030 0.00041 0.00010 0.73890 D38 1.84747 0.00000 -0.00029 0.00063 0.00034 1.84781 D39 -1.27795 -0.00001 -0.00032 0.00047 0.00015 -1.27780 D40 0.02573 0.00000 0.00011 -0.00018 -0.00007 0.02566 D41 -3.13277 0.00000 -0.00004 -0.00022 -0.00026 -3.13303 D42 -3.13310 0.00001 0.00015 -0.00001 0.00014 -3.13296 D43 -0.00842 0.00000 0.00000 -0.00005 -0.00005 -0.00847 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-7.129719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1079 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1105 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5349 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.1048 -DE/DX = 0.0 ! ! R7 R(2,14) 1.107 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5374 -DE/DX = -0.0002 ! ! R9 R(3,9) 1.107 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1047 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1079 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1105 -DE/DX = 0.0 ! ! R14 R(5,6) 1.337 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5203 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6926 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.8222 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0411 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.6112 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9356 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8764 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0905 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.5548 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.2726 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.6025 -DE/DX = 0.0 ! ! A12 A(8,2,14) 106.338 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8655 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.6152 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.2696 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.5509 -DE/DX = 0.0 ! ! A17 A(4,3,15) 110.0927 -DE/DX = 0.0 ! ! A18 A(9,3,15) 106.3416 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5042 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.691 -DE/DX = 0.0 ! ! A21 A(3,4,16) 109.8352 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.0422 -DE/DX = 0.0 ! ! A23 A(5,4,16) 108.6121 -DE/DX = 0.0 ! ! A24 A(10,4,16) 105.9396 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4057 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.923 -DE/DX = 0.0 ! ! A27 A(6,5,11) 121.6646 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4113 -DE/DX = 0.0 ! ! A29 A(1,6,12) 114.9249 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.6575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 44.2037 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.5039 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -76.8948 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 167.0528 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.6471 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 45.9542 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -76.9079 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 45.3923 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 161.9936 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -15.9055 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 165.0039 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -138.5588 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 42.3507 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 105.8961 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -73.1945 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -59.3291 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 61.7377 -DE/DX = 0.0 ! ! D18 D(1,2,3,15) 178.4834 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 178.4768 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -60.4565 -DE/DX = 0.0 ! ! D21 D(8,2,3,15) 56.2893 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) 61.7413 -DE/DX = 0.0 ! ! D23 D(14,2,3,9) -177.192 -DE/DX = 0.0 ! ! D24 D(14,2,3,15) -60.4462 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 44.2463 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 167.0844 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -76.8648 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -76.8584 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 45.9797 -DE/DX = 0.0 ! ! D30 D(9,3,4,16) 162.0305 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 166.5369 -DE/DX = 0.0 ! ! D32 D(15,3,4,10) -70.625 -DE/DX = 0.0 ! ! D33 D(15,3,4,16) 45.4258 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -15.956 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 164.9709 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -138.5967 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 42.3302 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) 105.8522 -DE/DX = 0.0 ! ! D39 D(16,4,5,11) -73.2209 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 1.4742 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -179.4947 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -179.5134 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.4823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924772 0.148072 0.138827 2 6 0 0.546704 0.210855 -0.300916 3 6 0 1.245168 1.438512 0.299767 4 6 0 0.546947 2.735653 -0.140204 5 6 0 -0.948462 2.640357 -0.055328 6 6 0 -1.607159 1.482143 0.055088 7 1 0 -1.467359 -0.595307 -0.477975 8 1 0 1.072190 -0.713463 -0.000939 9 1 0 1.234725 1.368528 1.404522 10 1 0 0.909056 3.582071 0.476132 11 1 0 -1.472428 3.593114 -0.106132 12 1 0 -2.693852 1.445580 0.106428 13 1 0 -0.989811 -0.218224 1.185163 14 1 0 0.601686 0.255780 -1.405684 15 1 0 2.308160 1.459076 -0.000353 16 1 0 0.827780 2.978432 -1.186792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537061 0.000000 3 C 2.529778 1.534867 0.000000 4 C 2.989881 2.529908 1.537421 0.000000 5 C 2.499948 2.863270 2.526368 1.500843 0.000000 6 C 1.500803 2.526270 2.863135 2.499920 1.336987 7 H 1.107907 2.176625 3.478377 3.907276 3.304150 8 H 2.179366 1.104756 2.179757 3.491658 3.915878 9 H 2.784766 2.173040 1.107019 2.174453 2.918049 10 H 3.907563 3.478535 2.176906 1.107889 2.149337 11 H 3.496890 3.943921 3.491761 2.194146 1.088516 12 H 2.194133 3.491658 3.943768 3.496840 2.121330 13 H 1.110505 2.180233 2.919560 3.583798 3.116410 14 H 2.174210 1.107047 2.172899 2.784638 3.148433 15 H 3.491411 2.179707 1.104738 2.179697 3.464683 16 H 3.583244 2.919463 2.180694 1.110476 2.132965 6 7 8 9 10 6 C 0.000000 7 H 2.149302 0.000000 8 H 3.464497 2.586664 0.000000 9 H 3.148045 3.834280 2.517226 0.000000 10 H 3.304288 4.899812 4.325023 2.422341 0.000000 11 H 2.121401 4.204897 5.003274 3.815695 2.451657 12 H 1.088518 2.451740 4.342357 4.138200 4.205023 13 H 2.132940 1.770953 2.429804 2.741251 4.307048 14 H 2.918359 2.421970 1.770343 3.088075 3.834048 15 H 3.915780 4.324714 2.499509 1.770349 2.586820 16 H 3.116100 4.306007 3.885367 3.077711 1.770961 11 12 13 14 15 11 H 0.000000 12 H 2.479709 0.000000 13 H 4.052981 2.614511 0.000000 14 H 4.138670 3.816107 3.077341 0.000000 15 H 4.342597 5.003169 3.885278 2.516929 0.000000 16 H 2.614693 4.052647 4.375890 2.740779 2.430557 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 1.490465 0.055635 -0.114233 2 6 0 0.702212 -1.193160 0.312060 3 6 0 -0.699922 -1.194465 -0.312308 4 6 0 -1.490640 0.052982 0.114662 5 6 0 -0.668275 1.306470 0.043862 6 6 0 0.665814 1.307610 -0.044116 7 1 0 2.394289 0.160429 0.517889 8 1 0 1.251641 -2.106374 0.021108 9 1 0 -0.615322 -1.219711 -1.415801 10 1 0 -2.394993 0.156006 -0.516962 11 1 0 -1.238990 2.232450 0.085249 12 1 0 1.234818 2.234637 -0.085703 13 1 0 1.858686 -0.068413 -1.154544 14 1 0 0.617419 -1.219017 1.415552 15 1 0 -1.247503 -2.108826 -0.021542 16 1 0 -1.857969 -0.071613 1.155192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110076 4.5408656 2.5446192 ********************************************************************** 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 -- -1.07413 -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 -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 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 4.256198 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256187 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156653 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156614 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 0.867458 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867568 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867478 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867979 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 0.860936 0.000000 0.000000 0.000000 14 H 0.000000 0.867563 0.000000 0.000000 15 H 0.000000 0.000000 0.877986 0.000000 16 H 0.000000 0.000000 0.000000 0.860941 Mulliken charges: 1 1 C -0.256198 2 C -0.245278 3 C -0.245217 4 C -0.256187 5 C -0.156653 6 C -0.156614 7 H 0.132542 8 H 0.122029 9 H 0.132432 10 H 0.132522 11 H 0.132028 12 H 0.132021 13 H 0.139064 14 H 0.132437 15 H 0.122014 16 H 0.139059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015408 2 C 0.009188 3 C 0.009228 4 C 0.015394 5 C -0.024625 6 C -0.024593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.3719 Z= 0.0003 Tot= 0.3719 N-N= 1.464385223445D+02 E-N=-2.509526741618D+02 KE=-2.116747192468D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|CP2215|23-Mar-2018| 0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.924771757,0.1480723671,0.1388268 725|C,0.5467040111,0.2108546106,-0.3009164731|C,1.2451680159,1.4385120 515,0.2997670862|C,0.546946675,2.7356530805,-0.1402041465|C,-0.9484615 688,2.6403569161,-0.0553279059|C,-1.6071593131,1.4821425394,0.05508796 85|H,-1.4673585398,-0.5953068916,-0.4779754707|H,1.0721903459,-0.71346 30294,-0.0009393118|H,1.2347247737,1.3685284167,1.4045219758|H,0.90905 63934,3.5820709868,0.4761323322|H,-1.4724282005,3.5931138531,-0.106131 5571|H,-2.6938515142,1.4455799294,0.1064276257|H,-0.9898105591,-0.2182 236283,1.1851628601|H,0.6016861574,0.255779827,-1.4056843696|H,2.30815 97691,1.4590758758,-0.000352558|H,0.8277802511,2.9784321455,-1.1867922 582||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=5.587e-009|R MSF=4.488e-005|Dipole=0.1271143,-0.0724767,-0.000147|PG=C01 [X(C6H10)] ||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 17:14:16 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\Extention\photocyclic_optimisedproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.924771757,0.1480723671,0.1388268725 C,0,0.5467040111,0.2108546106,-0.3009164731 C,0,1.2451680159,1.4385120515,0.2997670862 C,0,0.546946675,2.7356530805,-0.1402041465 C,0,-0.9484615688,2.6403569161,-0.0553279059 C,0,-1.6071593131,1.4821425394,0.0550879685 H,0,-1.4673585398,-0.5953068916,-0.4779754707 H,0,1.0721903459,-0.7134630294,-0.0009393118 H,0,1.2347247737,1.3685284167,1.4045219758 H,0,0.9090563934,3.5820709868,0.4761323322 H,0,-1.4724282005,3.5931138531,-0.1061315571 H,0,-2.6938515142,1.4455799294,0.1064276257 H,0,-0.9898105591,-0.2182236283,1.1851628601 H,0,0.6016861574,0.255779827,-1.4056843696 H,0,2.3081597691,1.4590758758,-0.000352558 H,0,0.8277802511,2.9784321455,-1.1867922582 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1079 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1105 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5349 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1048 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.107 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5374 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.107 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1047 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5008 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1079 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.1105 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.337 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5203 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.6926 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.8222 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.0411 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.6112 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.9356 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8764 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.0905 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.5548 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.2726 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.6025 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 106.338 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.8655 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.6152 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 110.2696 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.5509 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 110.0927 calculate D2E/DX2 analytically ! ! A18 A(9,3,15) 106.3416 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.5042 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 109.691 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 109.8352 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 110.0422 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 108.6121 calculate D2E/DX2 analytically ! ! A24 A(10,4,16) 105.9396 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 123.4057 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 114.923 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 121.6646 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4113 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 114.9249 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.6575 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 44.2037 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.5039 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -76.8948 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 167.0528 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -70.6471 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 45.9542 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -76.9079 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 45.3923 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 161.9936 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -15.9055 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 165.0039 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -138.5588 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 42.3507 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 105.8961 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -73.1945 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -59.3291 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 61.7377 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,15) 178.4834 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 178.4768 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -60.4565 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,15) 56.2893 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,4) 61.7413 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,9) -177.192 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,15) -60.4462 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 44.2463 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 167.0844 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -76.8648 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -76.8584 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) 45.9797 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,16) 162.0305 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 166.5369 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,10) -70.625 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,16) 45.4258 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -15.956 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 164.9709 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -138.5967 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 42.3302 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) 105.8522 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,11) -73.2209 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 1.4742 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) -179.4947 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -179.5134 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) -0.4823 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 -0.924772 0.148072 0.138827 2 6 0 0.546704 0.210855 -0.300916 3 6 0 1.245168 1.438512 0.299767 4 6 0 0.546947 2.735653 -0.140204 5 6 0 -0.948462 2.640357 -0.055328 6 6 0 -1.607159 1.482143 0.055088 7 1 0 -1.467359 -0.595307 -0.477975 8 1 0 1.072190 -0.713463 -0.000939 9 1 0 1.234725 1.368528 1.404522 10 1 0 0.909056 3.582071 0.476132 11 1 0 -1.472428 3.593114 -0.106132 12 1 0 -2.693852 1.445580 0.106428 13 1 0 -0.989811 -0.218224 1.185163 14 1 0 0.601686 0.255780 -1.405684 15 1 0 2.308160 1.459076 -0.000353 16 1 0 0.827780 2.978432 -1.186792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537061 0.000000 3 C 2.529778 1.534867 0.000000 4 C 2.989881 2.529908 1.537421 0.000000 5 C 2.499948 2.863270 2.526368 1.500843 0.000000 6 C 1.500803 2.526270 2.863135 2.499920 1.336987 7 H 1.107907 2.176625 3.478377 3.907276 3.304150 8 H 2.179366 1.104756 2.179757 3.491658 3.915878 9 H 2.784766 2.173040 1.107019 2.174453 2.918049 10 H 3.907563 3.478535 2.176906 1.107889 2.149337 11 H 3.496890 3.943921 3.491761 2.194146 1.088516 12 H 2.194133 3.491658 3.943768 3.496840 2.121330 13 H 1.110505 2.180233 2.919560 3.583798 3.116410 14 H 2.174210 1.107047 2.172899 2.784638 3.148433 15 H 3.491411 2.179707 1.104738 2.179697 3.464683 16 H 3.583244 2.919463 2.180694 1.110476 2.132965 6 7 8 9 10 6 C 0.000000 7 H 2.149302 0.000000 8 H 3.464497 2.586664 0.000000 9 H 3.148045 3.834280 2.517226 0.000000 10 H 3.304288 4.899812 4.325023 2.422341 0.000000 11 H 2.121401 4.204897 5.003274 3.815695 2.451657 12 H 1.088518 2.451740 4.342357 4.138200 4.205023 13 H 2.132940 1.770953 2.429804 2.741251 4.307048 14 H 2.918359 2.421970 1.770343 3.088075 3.834048 15 H 3.915780 4.324714 2.499509 1.770349 2.586820 16 H 3.116100 4.306007 3.885367 3.077711 1.770961 11 12 13 14 15 11 H 0.000000 12 H 2.479709 0.000000 13 H 4.052981 2.614511 0.000000 14 H 4.138670 3.816107 3.077341 0.000000 15 H 4.342597 5.003169 3.885278 2.516929 0.000000 16 H 2.614693 4.052647 4.375890 2.740779 2.430557 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 1.490465 0.055635 -0.114233 2 6 0 0.702212 -1.193160 0.312060 3 6 0 -0.699922 -1.194465 -0.312308 4 6 0 -1.490640 0.052982 0.114662 5 6 0 -0.668275 1.306470 0.043862 6 6 0 0.665814 1.307610 -0.044116 7 1 0 2.394289 0.160429 0.517889 8 1 0 1.251641 -2.106374 0.021108 9 1 0 -0.615322 -1.219711 -1.415801 10 1 0 -2.394993 0.156006 -0.516962 11 1 0 -1.238990 2.232450 0.085249 12 1 0 1.234818 2.234637 -0.085703 13 1 0 1.858686 -0.068413 -1.154544 14 1 0 0.617419 -1.219017 1.415552 15 1 0 -1.247503 -2.108826 -0.021542 16 1 0 -1.857969 -0.071613 1.155192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110076 4.5408656 2.5446192 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 146.4385223445 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\Extention\photocyclic_optimisedproduct.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) = -0.618497370675E-02 A.U. after 2 cycles NFock= 1 Conv=0.85D-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 -- -1.07413 -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 -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 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 4.256198 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256187 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156653 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156614 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 0.867458 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867568 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867478 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867979 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 0.860936 0.000000 0.000000 0.000000 14 H 0.000000 0.867563 0.000000 0.000000 15 H 0.000000 0.000000 0.877986 0.000000 16 H 0.000000 0.000000 0.000000 0.860941 Mulliken charges: 1 1 C -0.256198 2 C -0.245278 3 C -0.245217 4 C -0.256187 5 C -0.156653 6 C -0.156614 7 H 0.132542 8 H 0.122029 9 H 0.132432 10 H 0.132522 11 H 0.132028 12 H 0.132021 13 H 0.139064 14 H 0.132437 15 H 0.122014 16 H 0.139059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015408 2 C 0.009188 3 C 0.009228 4 C 0.015394 5 C -0.024625 6 C -0.024593 APT charges: 1 1 C -0.292182 2 C -0.217289 3 C -0.217190 4 C -0.292107 5 C -0.129150 6 C -0.129066 7 H 0.134530 8 H 0.113915 9 H 0.117520 10 H 0.134495 11 H 0.139664 12 H 0.139649 13 H 0.132891 14 H 0.117531 15 H 0.113889 16 H 0.132872 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024761 2 C 0.014158 3 C 0.014219 4 C -0.024740 5 C 0.010513 6 C 0.010583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.3719 Z= 0.0003 Tot= 0.3719 N-N= 1.464385223445D+02 E-N=-2.509526741604D+02 KE=-2.116747192498D+01 Exact polarizability: 59.576 0.014 39.691 -2.193 -0.001 28.853 Approx polarizability: 42.269 0.011 26.400 -1.782 -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 --- -0.0848 -0.0082 -0.0052 4.7929 5.3909 8.4145 Low frequencies --- 119.6481 243.9107 343.4215 Diagonal vibrational polarizability: 3.6209161 1.9670070 6.5488405 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 -- 119.6473 243.9106 343.4215 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 0.01 0.14 -0.01 -0.04 -0.05 0.05 0.01 0.04 2 6 -0.01 -0.04 -0.06 -0.06 0.05 0.13 0.01 0.01 -0.02 3 6 -0.01 0.04 -0.06 0.06 0.05 -0.13 -0.01 0.01 0.02 4 6 0.02 -0.01 0.14 0.01 -0.04 0.05 -0.05 0.01 -0.04 5 6 -0.02 0.00 -0.09 0.00 -0.02 0.06 0.01 -0.02 0.18 6 6 -0.02 0.00 -0.09 0.00 -0.02 -0.06 -0.01 -0.02 -0.18 7 1 -0.15 0.05 0.38 0.05 -0.01 -0.15 -0.13 0.12 0.29 8 1 -0.01 0.00 -0.19 -0.04 -0.03 0.44 -0.01 0.01 -0.05 9 1 -0.02 0.21 -0.06 0.25 0.32 -0.12 -0.01 -0.03 0.02 10 1 -0.15 -0.05 0.38 -0.05 -0.01 0.16 0.13 0.12 -0.29 11 1 -0.03 0.00 -0.26 0.00 -0.03 0.13 0.05 -0.01 0.43 12 1 -0.03 0.00 -0.26 0.00 -0.03 -0.13 -0.05 -0.01 -0.43 13 1 0.30 0.02 0.24 -0.12 -0.15 -0.08 0.35 -0.07 0.16 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 -- 469.5191 480.0971 672.2485 Red. masses -- 2.7747 4.2418 1.7008 Frc consts -- 0.3604 0.5760 0.4529 IR Inten -- 7.2666 0.2505 43.4765 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.01 0.27 0.00 -0.04 0.05 -0.05 -0.04 2 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 0.03 0.01 -0.03 3 6 -0.14 -0.16 -0.06 -0.04 0.17 0.05 0.03 -0.01 -0.03 4 6 0.05 -0.09 0.01 -0.27 0.00 0.04 0.05 0.05 -0.04 5 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 -0.09 0.12 0.00 6 6 0.11 0.10 0.01 0.01 -0.19 0.08 -0.09 -0.12 0.00 7 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 -0.11 0.07 0.20 8 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 -0.09 0.27 9 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 -0.10 -0.28 -0.01 10 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 -0.11 -0.07 0.20 11 1 0.03 -0.14 0.05 0.12 -0.09 -0.24 -0.01 0.14 0.31 12 1 0.03 0.14 0.05 -0.12 -0.09 0.24 -0.01 -0.14 0.31 13 1 0.20 0.09 0.08 0.32 0.07 -0.03 0.34 -0.01 0.08 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 -- 764.0164 806.2034 918.5317 Red. masses -- 1.3112 1.3468 2.3137 Frc consts -- 0.4509 0.5157 1.1501 IR Inten -- 31.3069 6.5359 18.4951 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 2 6 0.01 0.01 -0.05 -0.01 -0.04 -0.06 -0.09 0.13 0.04 3 6 0.01 -0.01 -0.05 0.01 -0.04 0.05 -0.09 -0.13 0.04 4 6 0.03 0.02 0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 5 6 -0.03 0.05 0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 6 6 -0.03 -0.05 0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 7 1 0.13 -0.08 -0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 8 1 0.03 -0.04 0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 9 1 -0.15 -0.16 -0.04 0.05 0.29 0.03 0.17 0.21 0.02 10 1 0.13 0.08 -0.11 0.25 -0.02 -0.27 0.23 -0.03 -0.17 11 1 -0.05 0.07 -0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 12 1 -0.05 -0.07 -0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 13 1 -0.13 0.11 -0.05 0.33 0.10 0.06 -0.01 -0.07 -0.03 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 -- 929.1532 942.4676 960.6139 Red. masses -- 1.6684 1.5031 1.9369 Frc consts -- 0.8486 0.7866 1.0531 IR Inten -- 5.9550 4.4334 0.6106 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.03 0.03 0.00 0.11 -0.09 -0.04 -0.01 2 6 0.07 -0.10 -0.03 0.02 -0.01 -0.05 -0.07 0.10 -0.05 3 6 -0.07 -0.10 0.03 0.02 0.01 -0.05 0.07 0.10 0.05 4 6 -0.08 0.03 -0.03 0.03 0.00 0.11 0.09 -0.04 0.01 5 6 -0.01 0.05 -0.06 -0.02 0.01 -0.08 0.00 -0.05 -0.11 6 6 0.01 0.05 0.06 -0.02 -0.01 -0.08 0.00 -0.05 0.11 7 1 0.15 -0.03 -0.09 0.22 0.03 -0.22 -0.15 -0.23 0.14 8 1 0.11 -0.14 0.29 0.13 0.01 0.14 -0.15 0.05 -0.12 9 1 0.05 0.20 0.02 -0.34 0.02 -0.06 -0.02 0.07 0.02 10 1 -0.15 -0.03 0.09 0.22 -0.03 -0.22 0.15 -0.23 -0.14 11 1 0.05 0.06 0.48 0.00 0.00 0.34 -0.01 -0.09 0.54 12 1 -0.05 0.06 -0.48 0.00 0.00 0.34 0.01 -0.08 -0.54 13 1 -0.05 0.20 -0.04 -0.32 -0.10 -0.03 0.02 0.12 0.01 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 -- 995.0039 1027.8772 1071.6674 Red. masses -- 1.9168 2.1226 2.0046 Frc consts -- 1.1181 1.3213 1.3565 IR Inten -- 15.8042 9.1440 0.9147 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 2 6 -0.05 -0.10 0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 3 6 -0.05 0.10 0.02 0.06 0.01 0.03 0.02 0.02 0.12 4 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 5 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 6 6 -0.05 0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 7 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 8 1 -0.41 -0.31 0.05 -0.35 -0.17 -0.09 -0.01 -0.04 0.13 9 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 10 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 11 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 0.02 -0.04 -0.21 12 1 -0.32 0.23 0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 13 1 0.04 0.03 -0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 14 1 0.04 0.05 0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 15 1 -0.41 0.30 0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 16 1 0.04 -0.03 -0.03 -0.04 -0.17 -0.01 0.29 0.33 0.06 16 17 18 A A A Frequencies -- 1108.8916 1122.1532 1156.1574 Red. masses -- 1.1196 1.2326 1.1446 Frc consts -- 0.8112 0.9145 0.9014 IR Inten -- 4.2271 1.7882 0.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 0.03 -0.05 -0.03 2 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 0.01 0.03 3 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 -0.01 0.03 4 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 0.03 0.05 -0.03 5 6 0.00 -0.02 0.05 0.01 0.00 -0.01 -0.03 -0.03 -0.01 6 6 0.00 0.02 0.05 -0.01 0.00 0.01 -0.03 0.03 -0.01 7 1 -0.03 0.35 -0.02 -0.02 0.37 -0.04 0.01 -0.48 0.07 8 1 0.13 0.07 0.01 -0.32 -0.22 0.03 0.28 0.16 0.02 9 1 -0.26 0.18 -0.02 -0.27 0.24 -0.01 -0.17 0.19 0.01 10 1 -0.03 -0.35 -0.02 0.02 0.37 0.04 0.01 0.48 0.07 11 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 -0.23 -0.14 0.02 12 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 -0.24 0.14 0.02 13 1 0.09 -0.46 0.05 -0.09 -0.17 0.04 0.10 0.05 -0.01 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 0.08 0.46 0.05 0.09 -0.17 -0.04 0.10 -0.05 -0.01 19 20 21 A A A Frequencies -- 1168.6879 1184.3085 1193.2087 Red. masses -- 1.2403 1.4396 1.3891 Frc consts -- 0.9981 1.1896 1.1652 IR Inten -- 0.1094 1.4404 0.1872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 2 6 0.05 0.04 -0.05 0.08 0.01 0.11 0.03 0.06 -0.06 3 6 -0.05 0.04 0.05 -0.08 0.02 -0.11 0.03 -0.06 -0.06 4 6 0.01 -0.05 -0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 5 6 -0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 6 6 0.01 0.02 0.01 0.00 0.00 -0.03 -0.02 0.04 0.01 7 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 8 1 0.42 0.23 0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 9 1 0.14 0.04 0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 10 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 11 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.12 0.01 12 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 -0.16 0.11 0.01 13 1 0.02 -0.26 0.04 0.07 0.49 -0.04 -0.04 -0.46 0.08 14 1 -0.15 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 -0.27 -0.05 -0.07 0.49 0.04 -0.04 0.46 0.08 22 23 24 A A A Frequencies -- 1225.9390 1268.1934 1269.7475 Red. masses -- 1.0646 1.0977 1.1225 Frc consts -- 0.9427 1.0401 1.0663 IR Inten -- 1.0049 58.6677 0.0218 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 2 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 4 6 -0.02 0.00 0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.31 -0.03 -0.27 0.04 0.42 0.25 -0.04 -0.40 8 1 -0.18 -0.10 -0.02 0.01 0.03 -0.07 -0.07 -0.02 -0.07 9 1 0.43 -0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 10 1 0.01 0.31 0.03 -0.26 -0.04 0.41 -0.26 -0.04 0.41 11 1 -0.23 -0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 12 1 0.23 -0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 13 1 -0.03 0.23 -0.06 -0.46 -0.03 -0.19 0.44 0.04 0.18 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 -0.08 0.07 -0.03 0.06 16 1 0.02 0.23 0.06 -0.45 0.03 -0.18 -0.46 0.04 -0.18 25 26 27 A A A Frequencies -- 1283.2943 1289.0221 1293.2812 Red. masses -- 2.0661 1.0995 1.2405 Frc consts -- 2.0048 1.0764 1.2224 IR Inten -- 0.0259 19.3425 8.7307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 0.01 -0.05 0.00 2 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 0.08 -0.03 3 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 -0.08 -0.03 4 6 0.03 -0.10 0.00 0.01 0.00 0.00 0.01 0.04 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 7 1 -0.10 -0.09 0.13 0.04 0.02 -0.07 -0.03 0.10 0.04 8 1 -0.09 -0.10 0.10 0.04 -0.10 0.48 -0.11 -0.15 0.41 9 1 0.34 -0.24 0.05 -0.27 -0.41 0.01 0.17 0.47 -0.02 10 1 0.10 -0.08 -0.13 -0.04 0.02 0.07 -0.03 -0.10 0.04 11 1 0.38 0.26 -0.03 -0.02 -0.02 0.00 0.02 0.00 0.00 12 1 -0.38 0.26 0.03 0.02 -0.02 0.00 0.01 0.00 0.00 13 1 -0.07 0.03 -0.04 0.07 0.02 0.02 -0.06 0.10 -0.04 14 1 -0.33 -0.23 -0.05 0.27 -0.41 -0.01 0.17 -0.48 -0.02 15 1 0.10 -0.10 -0.10 -0.04 -0.10 -0.48 -0.11 0.15 0.41 16 1 0.07 0.04 0.04 -0.07 0.02 -0.02 -0.06 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1161 1323.8212 1344.7969 Red. masses -- 1.8201 1.2996 1.7426 Frc consts -- 1.8350 1.3419 1.8567 IR Inten -- 11.7005 3.9860 25.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.01 -0.01 -0.07 0.02 -0.02 0.16 -0.02 2 6 -0.08 -0.08 -0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 3 6 -0.08 0.08 -0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 4 6 0.02 -0.14 -0.01 -0.01 0.07 0.02 0.02 0.15 0.02 5 6 0.01 0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 6 6 0.01 -0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 7 1 0.01 -0.21 0.05 0.00 0.32 -0.06 -0.03 -0.39 0.09 8 1 0.28 0.04 0.34 0.27 0.15 0.04 -0.24 -0.19 0.06 9 1 0.36 0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 10 1 0.01 0.21 0.05 0.01 -0.32 -0.06 0.03 -0.39 -0.09 11 1 0.05 0.06 -0.01 -0.35 -0.22 0.03 -0.20 -0.16 0.02 12 1 0.05 -0.06 -0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 13 1 -0.05 -0.26 0.02 0.00 0.24 -0.03 -0.02 -0.31 0.03 14 1 0.37 -0.06 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 15 1 0.28 -0.04 0.35 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 -0.30 -0.03 31 32 33 A A A Frequencies -- 1354.3721 1801.0169 2663.6263 Red. masses -- 2.0056 9.2585 1.0776 Frc consts -- 2.1675 17.6939 4.5047 IR Inten -- 1.0769 0.6459 1.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 -0.04 2 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 3 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 4 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 0.04 5 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 6 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 7 1 -0.05 -0.13 0.05 0.03 -0.19 -0.06 0.29 0.03 0.18 8 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 0.14 -0.23 -0.06 9 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.36 10 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 -0.29 0.03 -0.18 11 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 12 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 13 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 -0.16 0.05 0.38 14 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 0.02 0.02 -0.37 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 0.15 0.05 -0.37 34 35 36 A A A Frequencies -- 2665.5430 2677.9613 2686.4870 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5223 4.5899 4.6338 IR Inten -- 26.5247 10.3747 77.6978 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.01 0.01 0.04 -0.01 -0.01 -0.02 2 6 0.01 -0.01 -0.02 -0.01 0.02 0.04 0.02 -0.03 -0.04 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 0.05 -0.01 0.01 -0.04 -0.01 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.35 -0.03 -0.21 -0.28 -0.03 -0.17 0.21 0.02 0.13 8 1 -0.10 0.17 0.04 0.18 -0.30 -0.08 -0.25 0.42 0.11 9 1 -0.01 0.01 0.24 -0.02 0.03 0.39 -0.02 0.03 0.39 10 1 -0.35 0.03 -0.22 0.28 -0.03 0.17 0.21 -0.02 0.13 11 1 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 12 1 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 0.18 -0.06 -0.44 0.12 -0.04 -0.29 -0.08 0.02 0.17 14 1 -0.01 -0.01 0.23 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 -- 2738.5936 2740.0333 2743.6718 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6284 4.6404 4.6334 IR Inten -- 57.6557 2.5238 25.2803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.02 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.02 4 6 -0.04 0.00 0.01 0.04 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 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 0.41 0.05 0.30 0.41 0.05 0.30 0.00 0.00 0.00 8 1 0.05 -0.09 -0.03 0.02 -0.04 -0.01 -0.27 0.44 0.15 9 1 0.00 0.00 0.05 0.00 0.00 0.01 -0.04 0.00 0.46 10 1 0.41 -0.05 0.30 -0.41 0.05 -0.30 0.00 0.00 0.00 11 1 -0.04 0.06 0.00 0.06 -0.09 0.00 -0.01 0.02 0.00 12 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 0.01 0.02 0.00 13 1 0.15 -0.06 -0.44 0.15 -0.06 -0.45 0.01 0.00 -0.04 14 1 0.00 0.00 0.04 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 0.26 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 -- 2745.7607 2747.6904 2759.5241 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7372 4.6929 4.8325 IR Inten -- 83.5174 25.5001 48.9168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 2 6 0.01 -0.01 0.01 0.02 -0.02 0.03 0.00 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 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 5 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 6 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 7 1 -0.04 0.00 -0.03 0.05 0.00 0.04 0.08 0.01 0.05 8 1 -0.07 0.11 0.04 -0.21 0.35 0.12 0.01 -0.02 -0.01 9 1 0.01 0.00 -0.16 0.04 -0.01 -0.51 0.00 0.00 -0.02 10 1 -0.04 0.00 -0.03 0.05 0.00 0.04 -0.08 0.01 -0.05 11 1 -0.36 0.57 0.03 0.11 -0.17 -0.01 -0.37 0.59 0.03 12 1 -0.36 -0.57 0.03 0.11 0.17 -0.01 0.37 0.59 -0.03 13 1 0.00 0.00 0.00 0.04 -0.01 -0.10 0.02 -0.01 -0.06 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 -- 383.09028 397.44431 709.23823 X 1.00000 0.00048 -0.00247 Y -0.00048 1.00000 0.00000 Z 0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21793 0.12212 Rotational constants (GHZ): 4.71101 4.54087 2.54462 Zero-point vibrational energy 356536.7 (Joules/Mol) 85.21431 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.15 350.93 494.11 675.53 690.75 (Kelvin) 967.21 1099.25 1159.95 1321.56 1336.84 1356.00 1382.11 1431.59 1478.88 1541.89 1595.45 1614.53 1663.45 1681.48 1703.95 1716.76 1763.85 1824.65 1826.88 1846.37 1854.61 1860.74 1882.09 1904.68 1934.86 1948.64 2591.26 3832.36 3835.12 3852.98 3865.25 3940.22 3942.29 3947.53 3950.53 3953.31 3970.33 Zero-point correction= 0.135798 (Hartree/Particle) Thermal correction to Energy= 0.141492 Thermal correction to Enthalpy= 0.142437 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129613 Sum of electronic and thermal Energies= 0.135307 Sum of electronic and thermal Enthalpies= 0.136252 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 74.934 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 0.724825D-49 -49.139767 -113.148494 Total V=0 0.210224D+14 13.322683 30.676611 Vib (Bot) 0.210817D-61 -61.676095 -142.014457 Vib (Bot) 1 0.170814D+01 0.232523 0.535404 Vib (Bot) 2 0.802462D+00 -0.095575 -0.220070 Vib (Bot) 3 0.539518D+00 -0.267994 -0.617079 Vib (Bot) 4 0.359394D+00 -0.444429 -1.023335 Vib (Bot) 5 0.348331D+00 -0.458008 -1.054602 Vib (V=0) 0.611441D+01 0.786354 1.810648 Vib (V=0) 1 0.227981D+01 0.357899 0.824094 Vib (V=0) 2 0.144549D+01 0.160014 0.368446 Vib (V=0) 3 0.123558D+01 0.091871 0.211542 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 0.117634D+06 5.070531 11.675330 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020829 -0.000034250 0.000004381 2 6 0.000122623 0.000110086 0.000062000 3 6 -0.000105214 0.000009468 -0.000140910 4 6 0.000065033 -0.000122390 0.000088457 5 6 0.000008018 -0.000023126 -0.000014368 6 6 -0.000002783 0.000044623 -0.000013427 7 1 -0.000007492 0.000011527 0.000004892 8 1 0.000003337 0.000016251 -0.000000854 9 1 -0.000019804 0.000007342 -0.000017291 10 1 -0.000006229 -0.000010856 -0.000006320 11 1 -0.000002087 -0.000008960 0.000005054 12 1 0.000002988 -0.000000886 0.000006712 13 1 -0.000008407 0.000010595 -0.000002262 14 1 -0.000011851 0.000006015 0.000010934 15 1 -0.000018205 0.000005554 0.000000727 16 1 0.000000902 -0.000020993 0.000012275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140910 RMS 0.000044883 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173690 RMS 0.000027373 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 0.32109 0.36317 0.36510 0.38200 Eigenvalues --- 0.43735 0.71687 Angle between quadratic step and forces= 65.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025729 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90462 0.00004 0.00000 0.00018 0.00018 2.90481 R2 2.83611 0.00000 0.00000 0.00007 0.00007 2.83618 R3 2.09364 -0.00001 0.00000 -0.00006 -0.00006 2.09358 R4 2.09855 -0.00001 0.00000 -0.00004 -0.00004 2.09851 R5 2.90048 -0.00015 0.00000 -0.00047 -0.00047 2.90000 R6 2.08769 -0.00001 0.00000 -0.00004 -0.00004 2.08765 R7 2.09202 -0.00001 0.00000 0.00000 0.00000 2.09202 R8 2.90530 -0.00017 0.00000 -0.00050 -0.00050 2.90481 R9 2.09196 -0.00002 0.00000 0.00006 0.00006 2.09202 R10 2.08765 -0.00002 0.00000 0.00000 0.00000 2.08765 R11 2.83618 -0.00001 0.00000 -0.00001 -0.00001 2.83618 R12 2.09361 -0.00001 0.00000 -0.00002 -0.00002 2.09358 R13 2.09849 -0.00002 0.00000 0.00002 0.00002 2.09851 R14 2.52654 -0.00004 0.00000 -0.00005 -0.00005 2.52649 R15 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 R16 2.05700 0.00000 0.00000 -0.00002 -0.00002 2.05698 A1 1.96385 -0.00002 0.00000 -0.00012 -0.00012 1.96373 A2 1.91450 0.00002 0.00000 0.00010 0.00010 1.91460 A3 1.91676 0.00001 0.00000 0.00008 0.00008 1.91684 A4 1.92058 0.00000 0.00000 -0.00005 -0.00005 1.92053 A5 1.89562 0.00000 0.00000 -0.00009 -0.00009 1.89553 A6 1.84892 0.00000 0.00000 0.00008 0.00008 1.84901 A7 1.93516 0.00001 0.00000 0.00005 0.00005 1.93521 A8 1.92144 0.00001 0.00000 0.00003 0.00003 1.92148 A9 1.91209 -0.00001 0.00000 -0.00026 -0.00026 1.91183 A10 1.92462 -0.00001 0.00000 0.00003 0.00003 1.92465 A11 1.91293 0.00000 0.00000 0.00009 0.00009 1.91302 A12 1.85595 0.00001 0.00000 0.00005 0.00005 1.85599 A13 1.93497 0.00003 0.00000 0.00024 0.00024 1.93521 A14 1.91315 -0.00001 0.00000 -0.00013 -0.00013 1.91302 A15 1.92457 0.00000 0.00000 0.00008 0.00008 1.92465 A16 1.91202 -0.00002 0.00000 -0.00019 -0.00019 1.91183 A17 1.92148 -0.00001 0.00000 0.00000 -0.00001 1.92148 A18 1.85601 0.00001 0.00000 -0.00002 -0.00002 1.85599 A19 1.96357 0.00003 0.00000 0.00017 0.00017 1.96373 A20 1.91447 0.00000 0.00000 0.00013 0.00013 1.91460 A21 1.91699 -0.00003 0.00000 -0.00014 -0.00014 1.91684 A22 1.92060 -0.00001 0.00000 -0.00007 -0.00007 1.92053 A23 1.89564 0.00000 0.00000 -0.00011 -0.00011 1.89553 A24 1.84899 0.00001 0.00000 0.00001 0.00001 1.84901 A25 2.15384 0.00000 0.00000 0.00001 0.00001 2.15385 A26 2.00578 0.00001 0.00000 0.00004 0.00004 2.00583 A27 2.12345 0.00000 0.00000 -0.00005 -0.00005 2.12340 A28 2.15393 -0.00003 0.00000 -0.00009 -0.00009 2.15385 A29 2.00582 0.00001 0.00000 0.00001 0.00001 2.00583 A30 2.12332 0.00002 0.00000 0.00008 0.00008 2.12340 D1 0.77150 -0.00001 0.00000 0.00018 0.00018 0.77168 D2 2.90604 -0.00001 0.00000 0.00027 0.00027 2.90631 D3 -1.34207 0.00000 0.00000 0.00020 0.00020 -1.34187 D4 2.91562 -0.00001 0.00000 0.00011 0.00011 2.91573 D5 -1.23302 -0.00001 0.00000 0.00020 0.00020 -1.23282 D6 0.80205 0.00000 0.00000 0.00013 0.00013 0.80218 D7 -1.34230 0.00000 0.00000 0.00032 0.00032 -1.34198 D8 0.79225 0.00000 0.00000 0.00041 0.00041 0.79266 D9 2.82732 0.00001 0.00000 0.00034 0.00034 2.82766 D10 -0.27760 0.00000 0.00000 -0.00032 -0.00032 -0.27793 D11 2.87986 0.00001 0.00000 -0.00016 -0.00016 2.87970 D12 -2.41831 -0.00001 0.00000 -0.00034 -0.00034 -2.41865 D13 0.73916 0.00000 0.00000 -0.00018 -0.00018 0.73898 D14 1.84824 0.00000 0.00000 -0.00036 -0.00036 1.84788 D15 -1.27748 0.00001 0.00000 -0.00020 -0.00020 -1.27768 D16 -1.03549 0.00001 0.00000 0.00022 0.00022 -1.03526 D17 1.07753 0.00000 0.00000 0.00006 0.00006 1.07759 D18 3.11512 0.00001 0.00000 0.00001 0.00001 3.11513 D19 3.11501 0.00000 0.00000 0.00013 0.00013 3.11513 D20 -1.05516 -0.00001 0.00000 -0.00004 -0.00004 -1.05520 D21 0.98243 0.00000 0.00000 -0.00009 -0.00009 0.98235 D22 1.07759 0.00000 0.00000 0.00000 0.00000 1.07759 D23 -3.09258 -0.00001 0.00000 -0.00017 -0.00017 -3.09275 D24 -1.05499 0.00000 0.00000 -0.00022 -0.00022 -1.05520 D25 0.77224 0.00000 0.00000 -0.00056 -0.00056 0.77168 D26 2.91617 0.00000 0.00000 -0.00044 -0.00044 2.91573 D27 -1.34154 0.00000 0.00000 -0.00044 -0.00044 -1.34198 D28 -1.34143 0.00000 0.00000 -0.00044 -0.00044 -1.34187 D29 0.80250 0.00000 0.00000 -0.00032 -0.00032 0.80218 D30 2.82797 0.00000 0.00000 -0.00031 -0.00031 2.82766 D31 2.90662 0.00000 0.00000 -0.00030 -0.00030 2.90631 D32 -1.23264 0.00001 0.00000 -0.00018 -0.00018 -1.23282 D33 0.79283 0.00000 0.00000 -0.00017 -0.00017 0.79266 D34 -0.27848 0.00002 0.00000 0.00056 0.00056 -0.27793 D35 2.87929 0.00001 0.00000 0.00041 0.00041 2.87970 D36 -2.41897 0.00000 0.00000 0.00032 0.00032 -2.41865 D37 0.73880 0.00000 0.00000 0.00018 0.00018 0.73898 D38 1.84747 0.00000 0.00000 0.00041 0.00041 1.84788 D39 -1.27795 -0.00001 0.00000 0.00026 0.00026 -1.27768 D40 0.02573 0.00000 0.00000 -0.00003 -0.00003 0.02570 D41 -3.13277 0.00000 0.00000 -0.00020 -0.00020 -3.13297 D42 -3.13310 0.00001 0.00000 0.00013 0.00013 -3.13297 D43 -0.00842 0.00000 0.00000 -0.00005 -0.00005 -0.00846 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.120648D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1079 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1105 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5349 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.1048 -DE/DX = 0.0 ! ! R7 R(2,14) 1.107 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5374 -DE/DX = -0.0002 ! ! R9 R(3,9) 1.107 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1047 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1079 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1105 -DE/DX = 0.0 ! ! R14 R(5,6) 1.337 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5203 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6926 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.8222 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0411 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.6112 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9356 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8764 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0905 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.5548 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.2726 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.6025 -DE/DX = 0.0 ! ! A12 A(8,2,14) 106.338 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8655 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.6152 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.2696 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.5509 -DE/DX = 0.0 ! ! A17 A(4,3,15) 110.0927 -DE/DX = 0.0 ! ! A18 A(9,3,15) 106.3416 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5042 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.691 -DE/DX = 0.0 ! ! A21 A(3,4,16) 109.8352 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.0422 -DE/DX = 0.0 ! ! A23 A(5,4,16) 108.6121 -DE/DX = 0.0 ! ! A24 A(10,4,16) 105.9396 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4057 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.923 -DE/DX = 0.0 ! ! A27 A(6,5,11) 121.6646 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4113 -DE/DX = 0.0 ! ! A29 A(1,6,12) 114.9249 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.6575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 44.2037 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.5039 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -76.8948 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 167.0528 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.6471 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 45.9542 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -76.9079 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 45.3923 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 161.9936 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -15.9055 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 165.0039 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -138.5588 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 42.3507 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 105.8961 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -73.1945 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -59.3291 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 61.7377 -DE/DX = 0.0 ! ! D18 D(1,2,3,15) 178.4834 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 178.4768 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -60.4565 -DE/DX = 0.0 ! ! D21 D(8,2,3,15) 56.2893 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) 61.7413 -DE/DX = 0.0 ! ! D23 D(14,2,3,9) -177.192 -DE/DX = 0.0 ! ! D24 D(14,2,3,15) -60.4462 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 44.2463 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 167.0844 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -76.8648 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -76.8584 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 45.9797 -DE/DX = 0.0 ! ! D30 D(9,3,4,16) 162.0305 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 166.5369 -DE/DX = 0.0 ! ! D32 D(15,3,4,10) -70.625 -DE/DX = 0.0 ! ! D33 D(15,3,4,16) 45.4258 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -15.956 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 164.9709 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -138.5967 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 42.3302 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) 105.8522 -DE/DX = 0.0 ! ! D39 D(16,4,5,11) -73.2209 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 1.4742 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -179.4947 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -179.5134 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.4823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|CP2215|23-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.924771757,0.1480723671,0.1388268725|C,0.5467 040111,0.2108546106,-0.3009164731|C,1.2451680159,1.4385120515,0.299767 0862|C,0.546946675,2.7356530805,-0.1402041465|C,-0.9484615688,2.640356 9161,-0.0553279059|C,-1.6071593131,1.4821425394,0.0550879685|H,-1.4673 585398,-0.5953068916,-0.4779754707|H,1.0721903459,-0.7134630294,-0.000 9393118|H,1.2347247737,1.3685284167,1.4045219758|H,0.9090563934,3.5820 709868,0.4761323322|H,-1.4724282005,3.5931138531,-0.1061315571|H,-2.69 38515142,1.4455799294,0.1064276257|H,-0.9898105591,-0.2182236283,1.185 1628601|H,0.6016861574,0.255779827,-1.4056843696|H,2.3081597691,1.4590 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 17:14:18 2018.