Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6012. 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 11-Dec-2015 ****************************************** %chk=D:\Transition states\Cyclohexadieneam1Correct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq am1 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=700000,71=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=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=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 -0.80409 0.45322 0. C 0.59107 0.45322 0. C 1.2886 1.66097 0. C 0.59095 2.86948 -0.0012 C -0.80387 2.8694 -0.00168 C -1.50148 1.66119 -0.00068 H -1.35385 -0.4991 0.00045 H 1.14057 -0.4993 0.00132 H 2.38828 1.66105 0.00063 H 1.14115 3.82162 -0.00126 H -1.12037 3.41794 0.86078 H -2.13405 1.66061 -0.86367 H -2.13366 1.66181 0.86259 H -1.11978 3.41617 -0.86548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.07 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9808 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0106 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0128 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.993 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9811 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0249 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 107.1866 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 107.1866 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 107.1866 calculate D2E/DX2 analytically ! ! A17 A(6,5,14) 107.1866 calculate D2E/DX2 analytically ! ! A18 A(11,5,14) 107.5423 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 107.1877 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 107.1877 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 107.1877 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 107.1877 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 107.5431 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 122.4098 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -122.3801 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -57.5849 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,13) 57.6252 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.9619 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) 0.041 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -179.9964 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) -0.0151 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 122.409 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -122.3828 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -179.9563 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -57.5604 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 57.6477 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -122.4326 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,13) 122.3573 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -122.4335 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 115.1715 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,13) -0.0386 calculate D2E/DX2 analytically ! ! D31 D(14,5,6,1) 122.3583 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,12) -0.0366 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,13) -115.2467 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804094 0.453216 0.000000 2 6 0 0.591066 0.453216 0.000000 3 6 0 1.288604 1.660967 0.000000 4 6 0 0.590950 2.869476 -0.001199 5 6 0 -0.803875 2.869398 -0.001678 6 6 0 -1.501476 1.661192 -0.000682 7 1 0 -1.353853 -0.499101 0.000450 8 1 0 1.140574 -0.499297 0.001315 9 1 0 2.388284 1.661047 0.000634 10 1 0 1.141150 3.821619 -0.001258 11 1 0 -1.120370 3.417936 0.860782 12 1 0 -2.134047 1.660610 -0.863673 13 1 0 -2.133658 1.661809 0.862594 14 1 0 -1.119777 3.416170 -0.865475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 1.993115 3.103220 3.529939 3.103358 1.993380 13 H 1.993115 3.103045 3.529299 3.102917 1.993380 14 H 3.102869 3.529183 3.103238 1.993097 1.070000 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 1.993366 4.017195 4.603831 4.017109 2.453681 12 H 1.070000 2.453520 4.017032 4.604183 4.017541 13 H 1.070000 2.453756 4.016563 4.603362 4.016888 14 H 1.993366 4.016710 4.603411 4.017101 2.454191 11 12 13 14 11 H 0.000000 12 H 2.662607 0.000000 13 H 2.027495 1.726267 0.000000 14 H 1.726259 2.027495 2.663074 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060873 -1.395009 -0.000004 2 6 0 1.269311 -0.697765 -0.000364 3 6 0 1.269909 0.696947 0.000198 4 6 0 0.061662 1.395055 -0.000078 5 6 0 -1.146447 0.697911 -0.000197 6 6 0 -1.146872 -0.697227 0.000236 7 1 0 0.060621 -2.494620 0.000002 8 1 0 2.221303 -1.248177 0.000223 9 1 0 2.222373 1.246591 0.000548 10 1 0 0.062383 2.494735 0.000306 11 1 0 -1.694263 1.014515 0.862681 12 1 0 -1.694949 -1.013516 -0.862592 13 1 0 -1.694296 -1.012980 0.863675 14 1 0 -1.693783 1.013978 -0.863577 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4410117 5.3306771 2.7816612 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.9730129419 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.815902017334E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.69D-02 Max=1.11D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.35D-03 Max=2.53D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.42D-04 Max=3.84D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.50D-05 Max=5.10D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.01D-06 Max=5.83D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.05D-06 Max=9.80D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 38 RMS=1.51D-07 Max=9.75D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 10 RMS=1.93D-08 Max=1.25D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.06D-08 NDo= 45 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) Virtual (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 -- -1.48773 -1.19546 -1.16995 -0.87561 -0.85089 Alpha occ. eigenvalues -- -0.65135 -0.61419 -0.60135 -0.56324 -0.51296 Alpha occ. eigenvalues -- -0.50310 -0.46333 -0.43089 -0.42570 -0.41650 Alpha occ. eigenvalues -- -0.30336 Alpha virt. eigenvalues -- 0.00386 0.07981 0.14367 0.14370 0.14763 Alpha virt. eigenvalues -- 0.16031 0.16111 0.17680 0.17961 0.18744 Alpha virt. eigenvalues -- 0.18835 0.18912 0.20071 0.21531 0.21658 Alpha virt. eigenvalues -- 0.22496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144295 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119368 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119386 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 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 0.872177 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873357 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873316 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872157 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916130 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.916132 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.916130 0.000000 14 H 0.000000 0.916128 Mulliken charges: 1 1 C -0.158542 2 C -0.144295 3 C -0.144344 4 C -0.158539 5 C -0.119368 6 C -0.119386 7 H 0.127823 8 H 0.126643 9 H 0.126684 10 H 0.127843 11 H 0.083870 12 H 0.083868 13 H 0.083870 14 H 0.083872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030719 2 C -0.017651 3 C -0.017660 4 C -0.030696 5 C 0.048374 6 C 0.048351 APT charges: 1 1 C -0.158542 2 C -0.144295 3 C -0.144344 4 C -0.158539 5 C -0.119368 6 C -0.119386 7 H 0.127823 8 H 0.126643 9 H 0.126684 10 H 0.127843 11 H 0.083870 12 H 0.083868 13 H 0.083870 14 H 0.083872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030719 2 C -0.017651 3 C -0.017660 4 C -0.030696 5 C 0.048374 6 C 0.048351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5172 Y= 0.0004 Z= 0.0010 Tot= 0.5172 N-N= 1.339730129419D+02 E-N=-2.252541034769D+02 KE=-2.039752135673D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.728 -0.006 45.971 0.000 -0.007 14.727 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 0.106706116 -0.079724717 0.000015992 2 6 -0.067436530 -0.044633979 0.000128548 3 6 0.004790212 0.080943062 -0.000110267 4 6 0.122587592 -0.052765595 0.000135714 5 6 0.004497161 0.084138359 -0.000102493 6 6 -0.070617011 -0.045928620 0.000041378 7 1 -0.000373420 0.000016493 0.000000183 8 1 0.000384543 0.000414803 -0.000043805 9 1 -0.000206247 -0.000520220 0.000001763 10 1 -0.000255270 0.000274884 -0.000011383 11 1 -0.013915626 0.033742477 0.038366356 12 1 -0.036147688 -0.004833706 -0.038392201 13 1 -0.036127568 -0.004788791 0.038418361 14 1 -0.013886264 0.033665551 -0.038448146 ------------------------------------------------------------------- Cartesian Forces: Max 0.122587592 RMS 0.041998338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.150956271 RMS 0.030042100 Search for a local minimum. Step number 1 out of a maximum of 81 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 --- 0.00002 0.00550 0.01029 0.01778 0.02243 Eigenvalues --- 0.02875 0.03007 0.04130 0.04172 0.04279 Eigenvalues --- 0.04441 0.09980 0.10983 0.11096 0.11509 Eigenvalues --- 0.11608 0.11744 0.12273 0.13617 0.19233 Eigenvalues --- 0.19760 0.21416 0.35547 0.35615 0.36690 Eigenvalues --- 0.36941 0.40386 0.40673 0.42739 0.43486 Eigenvalues --- 0.53650 0.58370 0.62062 0.67015 0.72329 Eigenvalues --- 0.85621 RFO step: Lambda=-8.48915276D-02 EMin= 1.58530736D-05 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.04792538 RMS(Int)= 0.00073125 Iteration 2 RMS(Cart)= 0.00087202 RMS(Int)= 0.00026483 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00026483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03893 0.00000 -0.07680 -0.07706 2.55941 R2 2.63584 0.09881 0.00000 0.10362 0.10385 2.73969 R3 2.07796 0.00017 0.00000 0.00172 0.00172 2.07968 R4 2.63562 0.05628 0.00000 0.06646 0.06596 2.70158 R5 2.07805 -0.00017 0.00000 0.00076 0.00076 2.07880 R6 2.63697 -0.03920 0.00000 -0.07725 -0.07750 2.55947 R7 2.07809 -0.00021 0.00000 0.00072 0.00072 2.07881 R8 2.63584 0.09879 0.00000 0.10362 0.10385 2.73969 R9 2.07809 0.00011 0.00000 0.00163 0.00163 2.07972 R10 2.63643 0.15096 0.00000 0.13800 0.13850 2.77493 R11 2.02201 0.05234 0.00000 0.06937 0.06937 2.09137 R12 2.02201 0.05234 0.00000 0.06937 0.06937 2.09138 R13 2.02201 0.05234 0.00000 0.06937 0.06937 2.09137 R14 2.02201 0.05234 0.00000 0.06937 0.06937 2.09138 A1 2.09437 0.01154 0.00000 0.03635 0.03626 2.13063 A2 2.09435 -0.00542 0.00000 0.00399 0.00403 2.09838 A3 2.09447 -0.00611 0.00000 -0.04034 -0.04029 2.05418 A4 2.09455 0.01965 0.00000 0.00934 0.00851 2.10306 A5 2.09406 -0.00926 0.00000 0.01222 0.01264 2.10670 A6 2.09458 -0.01039 0.00000 -0.02156 -0.02115 2.07343 A7 2.09429 0.01971 0.00000 0.00950 0.00867 2.10296 A8 2.09462 -0.01040 0.00000 -0.02160 -0.02118 2.07343 A9 2.09427 -0.00932 0.00000 0.01210 0.01252 2.10679 A10 2.09429 0.01160 0.00000 0.03644 0.03634 2.13063 A11 2.09407 -0.00543 0.00000 0.00411 0.00415 2.09822 A12 2.09483 -0.00617 0.00000 -0.04054 -0.04050 2.05433 A13 2.09448 -0.03124 0.00000 -0.04583 -0.04491 2.04957 A14 1.87076 0.00672 0.00000 0.01058 0.01051 1.88127 A15 1.87076 0.00671 0.00000 0.01055 0.01048 1.88124 A16 1.87076 0.01334 0.00000 0.01978 0.01953 1.89029 A17 1.87076 0.01334 0.00000 0.01979 0.01954 1.89030 A18 1.87697 -0.00784 0.00000 -0.01372 -0.01389 1.86308 A19 2.09440 -0.03126 0.00000 -0.04580 -0.04488 2.04952 A20 1.87078 0.00672 0.00000 0.01058 0.01051 1.88128 A21 1.87078 0.00671 0.00000 0.01054 0.01047 1.88124 A22 1.87078 0.01333 0.00000 0.01976 0.01951 1.89029 A23 1.87078 0.01334 0.00000 0.01979 0.01954 1.89032 A24 1.87698 -0.00784 0.00000 -0.01372 -0.01389 1.86310 D1 0.00056 -0.00002 0.00000 -0.00012 -0.00012 0.00044 D2 3.14078 0.00001 0.00000 0.00014 0.00014 3.14092 D3 -3.14112 -0.00002 0.00000 -0.00011 -0.00011 -3.14123 D4 -0.00091 0.00002 0.00000 0.00015 0.00015 -0.00075 D5 0.00026 0.00000 0.00000 0.00002 0.00002 0.00028 D6 2.13645 0.00126 0.00000 0.00280 0.00288 2.13933 D7 -2.13594 -0.00125 0.00000 -0.00276 -0.00284 -2.13878 D8 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D9 -1.00505 0.00125 0.00000 0.00278 0.00287 -1.00218 D10 1.00575 -0.00125 0.00000 -0.00277 -0.00285 1.00290 D11 -0.00099 0.00001 0.00000 0.00017 0.00017 -0.00082 D12 3.14093 0.00000 0.00000 0.00010 0.00010 3.14102 D13 -3.14120 -0.00003 0.00000 -0.00012 -0.00012 -3.14132 D14 0.00072 -0.00003 0.00000 -0.00019 -0.00019 0.00052 D15 0.00060 -0.00003 0.00000 -0.00015 -0.00015 0.00044 D16 -3.14153 -0.00001 0.00000 -0.00005 -0.00005 -3.14158 D17 -3.14132 -0.00002 0.00000 -0.00008 -0.00008 -3.14141 D18 -0.00026 0.00000 0.00000 0.00002 0.00003 -0.00024 D19 0.00023 0.00001 0.00000 0.00005 0.00005 0.00028 D20 2.13644 0.00126 0.00000 0.00283 0.00291 2.13935 D21 -2.13598 -0.00124 0.00000 -0.00272 -0.00280 -2.13878 D22 -3.14083 -0.00001 0.00000 -0.00007 -0.00007 -3.14090 D23 -1.00462 0.00124 0.00000 0.00271 0.00280 -1.00182 D24 1.00614 -0.00126 0.00000 -0.00284 -0.00292 1.00323 D25 -0.00066 0.00001 0.00000 0.00003 0.00003 -0.00063 D26 -2.13685 0.00198 0.00000 0.00173 0.00179 -2.13506 D27 2.13554 -0.00197 0.00000 -0.00170 -0.00176 2.13377 D28 -2.13687 0.00198 0.00000 0.00173 0.00180 -2.13507 D29 2.01012 0.00395 0.00000 0.00344 0.00356 2.01368 D30 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D31 2.13556 -0.00197 0.00000 -0.00171 -0.00177 2.13379 D32 -0.00064 0.00000 0.00000 -0.00001 -0.00001 -0.00064 D33 -2.01143 -0.00396 0.00000 -0.00344 -0.00356 -2.01500 Item Value Threshold Converged? Maximum Force 0.150956 0.000450 NO RMS Force 0.030042 0.000300 NO Maximum Displacement 0.154415 0.001800 NO RMS Displacement 0.047787 0.001200 NO Predicted change in Energy=-4.528351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766894 0.423538 0.000047 2 6 0 0.587439 0.435164 0.000101 3 6 0 1.302341 1.673192 -0.000015 4 6 0 0.635298 2.851959 -0.001137 5 6 0 -0.813023 2.917006 -0.001715 6 6 0 -1.547310 1.645349 -0.000672 7 1 0 -1.312763 -0.532060 0.000478 8 1 0 1.157242 -0.505818 0.001289 9 1 0 2.402158 1.650051 0.000581 10 1 0 1.190156 3.802393 -0.001238 11 1 0 -1.125655 3.499648 0.885749 12 1 0 -2.207427 1.624398 -0.888708 13 1 0 -2.207075 1.625620 0.887656 14 1 0 -1.125005 3.497820 -0.890607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354383 0.000000 3 C 2.417306 1.429615 0.000000 4 C 2.804171 2.417269 1.354415 0.000000 5 C 2.493895 2.849708 2.453944 1.449782 0.000000 6 C 1.449783 2.453916 2.849788 2.493931 1.468431 7 H 1.100518 2.132203 3.420805 3.904680 3.485082 8 H 2.136820 1.100056 2.183836 3.398102 3.949389 9 H 3.398121 2.183839 1.100060 2.136909 3.455803 10 H 3.904703 3.420745 2.132155 1.100541 2.190123 11 H 3.221123 3.620791 3.164757 2.075337 1.106708 12 H 2.075352 3.164734 3.620861 3.221145 2.098084 13 H 2.075325 3.164530 3.620252 3.220706 2.098104 14 H 3.220671 3.620178 3.164559 2.075322 1.106711 6 7 8 9 10 6 C 0.000000 7 H 2.190005 0.000000 8 H 3.455738 2.470144 0.000000 9 H 3.949472 4.308392 2.489495 0.000000 10 H 3.485192 5.005206 4.308337 2.470127 0.000000 11 H 2.098085 4.131995 4.694427 4.080441 2.498276 12 H 1.106708 2.498277 4.080553 4.694654 4.132171 13 H 1.106709 2.498492 4.080110 4.693882 4.131543 14 H 2.098089 4.131491 4.693959 4.080361 2.498742 11 12 13 14 11 H 0.000000 12 H 2.799195 0.000000 13 H 2.163667 1.776365 0.000000 14 H 1.776357 2.163643 2.799684 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102777 -1.402139 -0.000019 2 6 0 1.270204 -0.715505 -0.000307 3 6 0 1.271050 0.714109 0.000170 4 6 0 0.104343 1.402031 -0.000040 5 6 0 -1.182807 0.734865 -0.000202 6 6 0 -1.183645 -0.733566 0.000231 7 1 0 0.107274 -2.502648 -0.000048 8 1 0 2.233886 -1.246014 0.000142 9 1 0 2.235362 1.243481 0.000467 10 1 0 0.110214 2.502557 0.000313 11 1 0 -1.744219 1.083052 0.887708 12 1 0 -1.745504 -1.081111 -0.887648 13 1 0 -1.744854 -1.080614 0.888717 14 1 0 -1.743697 1.082531 -0.888650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2629362 5.1527309 2.6918290 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5540726315 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 0.000121 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.347756368814E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0017 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 0.031736256 -0.024483476 -0.000012154 2 6 -0.016693812 -0.015677518 0.000102550 3 6 0.005193886 0.022317071 -0.000064992 4 6 0.037115969 -0.015271527 0.000068211 5 6 0.002182551 0.031197296 -0.000045695 6 6 -0.025917345 -0.017476447 0.000013111 7 1 -0.001753422 0.000615069 0.000000328 8 1 0.001312726 0.000650270 -0.000035662 9 1 0.000084612 -0.001455823 0.000002691 10 1 -0.001432694 0.001205732 -0.000010609 11 1 -0.004044507 0.011390985 0.012081457 12 1 -0.011877822 -0.002196526 -0.012089529 13 1 -0.011871331 -0.002182181 0.012099057 14 1 -0.004035067 0.011367075 -0.012108766 ------------------------------------------------------------------- Cartesian Forces: Max 0.037115969 RMS 0.013275197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052225062 RMS 0.009816216 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.68D-02 DEPred=-4.53D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0041D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00550 0.01029 0.01778 0.02243 Eigenvalues --- 0.02874 0.03006 0.04129 0.04172 0.04274 Eigenvalues --- 0.04441 0.09974 0.10976 0.11112 0.11509 Eigenvalues --- 0.11608 0.11742 0.12265 0.13611 0.19233 Eigenvalues --- 0.19856 0.21410 0.35547 0.35626 0.36683 Eigenvalues --- 0.36941 0.40386 0.40673 0.42650 0.43485 Eigenvalues --- 0.55184 0.58368 0.60879 0.67013 0.71785 Eigenvalues --- 0.77850 RFO step: Lambda=-9.21985659D-04 EMin= 1.58503886D-05 Quartic linear search produced a step of 0.54688. Iteration 1 RMS(Cart)= 0.02880304 RMS(Int)= 0.00039085 Iteration 2 RMS(Cart)= 0.00042206 RMS(Int)= 0.00024772 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55941 -0.00642 -0.04214 0.00907 -0.03330 2.52611 R2 2.73969 0.03238 0.05679 0.00009 0.05708 2.79677 R3 2.07968 0.00034 0.00094 0.00184 0.00278 2.08246 R4 2.70158 0.01792 0.03607 0.00250 0.03811 2.73969 R5 2.07880 0.00012 0.00041 -0.00056 -0.00015 2.07866 R6 2.55947 -0.00646 -0.04238 0.00921 -0.03341 2.52607 R7 2.07881 0.00012 0.00039 -0.00055 -0.00016 2.07866 R8 2.73969 0.03237 0.05680 0.00010 0.05709 2.79678 R9 2.07972 0.00032 0.00089 0.00184 0.00273 2.08246 R10 2.77493 0.05223 0.07575 0.00349 0.07969 2.85463 R11 2.09137 0.01683 0.03794 0.00051 0.03845 2.12982 R12 2.09138 0.01683 0.03794 0.00051 0.03845 2.12983 R13 2.09137 0.01683 0.03794 0.00051 0.03845 2.12982 R14 2.09138 0.01683 0.03794 0.00052 0.03846 2.12983 A1 2.13063 0.00454 0.01983 0.00923 0.02896 2.15958 A2 2.09838 -0.00037 0.00221 0.02354 0.02579 2.12417 A3 2.05418 -0.00417 -0.02204 -0.03276 -0.05475 1.99943 A4 2.10306 0.00523 0.00465 -0.00573 -0.00184 2.10121 A5 2.10670 -0.00110 0.00691 0.02306 0.03035 2.13705 A6 2.07343 -0.00413 -0.01156 -0.01733 -0.02851 2.04493 A7 2.10296 0.00525 0.00474 -0.00570 -0.00173 2.10123 A8 2.07343 -0.00413 -0.01159 -0.01732 -0.02852 2.04492 A9 2.10679 -0.00111 0.00684 0.02302 0.03025 2.13704 A10 2.13063 0.00455 0.01988 0.00919 0.02896 2.15959 A11 2.09822 -0.00036 0.00227 0.02370 0.02602 2.12424 A12 2.05433 -0.00419 -0.02215 -0.03288 -0.05498 1.99935 A13 2.04957 -0.00978 -0.02456 -0.00352 -0.02720 2.02237 A14 1.88127 0.00198 0.00575 0.00029 0.00601 1.88727 A15 1.88124 0.00197 0.00573 0.00026 0.00596 1.88720 A16 1.89029 0.00450 0.01068 0.00453 0.01498 1.90527 A17 1.89030 0.00450 0.01068 0.00455 0.01501 1.90530 A18 1.86308 -0.00282 -0.00759 -0.00671 -0.01446 1.84862 A19 2.04952 -0.00978 -0.02454 -0.00347 -0.02714 2.02238 A20 1.88128 0.00198 0.00575 0.00027 0.00599 1.88727 A21 1.88124 0.00197 0.00572 0.00026 0.00595 1.88719 A22 1.89029 0.00449 0.01067 0.00454 0.01498 1.90527 A23 1.89032 0.00450 0.01069 0.00452 0.01498 1.90530 A24 1.86310 -0.00282 -0.00759 -0.00673 -0.01448 1.84861 D1 0.00044 -0.00001 -0.00007 -0.00059 -0.00066 -0.00021 D2 3.14092 0.00001 0.00008 0.00063 0.00073 -3.14154 D3 -3.14123 -0.00001 -0.00006 -0.00041 -0.00047 3.14148 D4 -0.00075 0.00002 0.00008 0.00080 0.00091 0.00015 D5 0.00028 0.00000 0.00001 0.00013 0.00015 0.00043 D6 2.13933 0.00065 0.00157 0.00394 0.00560 2.14493 D7 -2.13878 -0.00065 -0.00155 -0.00363 -0.00527 -2.14405 D8 -3.14123 0.00000 0.00000 -0.00004 -0.00002 -3.14125 D9 -1.00218 0.00065 0.00157 0.00376 0.00542 -0.99676 D10 1.00290 -0.00065 -0.00156 -0.00381 -0.00544 0.99746 D11 -0.00082 0.00002 0.00009 0.00086 0.00095 0.00013 D12 3.14102 0.00001 0.00005 0.00052 0.00058 -3.14158 D13 -3.14132 -0.00001 -0.00006 -0.00035 -0.00039 3.14147 D14 0.00052 -0.00002 -0.00010 -0.00069 -0.00077 -0.00024 D15 0.00044 -0.00002 -0.00008 -0.00066 -0.00075 -0.00030 D16 -3.14158 0.00000 -0.00002 -0.00008 -0.00009 3.14152 D17 -3.14141 -0.00001 -0.00004 -0.00032 -0.00036 3.14142 D18 -0.00024 0.00000 0.00001 0.00025 0.00029 0.00005 D19 0.00028 0.00001 0.00003 0.00021 0.00024 0.00052 D20 2.13935 0.00066 0.00159 0.00398 0.00565 2.14501 D21 -2.13878 -0.00064 -0.00153 -0.00356 -0.00518 -2.14396 D22 -3.14090 -0.00001 -0.00004 -0.00037 -0.00039 -3.14129 D23 -1.00182 0.00064 0.00153 0.00340 0.00502 -0.99680 D24 1.00323 -0.00066 -0.00159 -0.00414 -0.00581 0.99742 D25 -0.00063 0.00000 0.00002 0.00007 0.00009 -0.00054 D26 -2.13506 0.00070 0.00098 -0.00153 -0.00048 -2.13554 D27 2.13377 -0.00069 -0.00096 0.00164 0.00060 2.13438 D28 -2.13507 0.00070 0.00098 -0.00152 -0.00046 -2.13553 D29 2.01368 0.00139 0.00195 -0.00312 -0.00103 2.01265 D30 -0.00067 0.00000 0.00000 0.00005 0.00006 -0.00061 D31 2.13379 -0.00069 -0.00097 0.00162 0.00059 2.13438 D32 -0.00064 0.00000 0.00000 0.00003 0.00002 -0.00062 D33 -2.01500 -0.00139 -0.00195 0.00319 0.00111 -2.01389 Item Value Threshold Converged? Maximum Force 0.052225 0.000450 NO RMS Force 0.009816 0.000300 NO Maximum Displacement 0.094855 0.001800 NO RMS Displacement 0.028749 0.001200 NO Predicted change in Energy=-5.613724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742426 0.410473 0.000143 2 6 0 0.594303 0.419520 0.000563 3 6 0 1.319255 1.675034 -0.000073 4 6 0 0.658871 2.837255 -0.000932 5 6 0 -0.817280 2.943840 -0.001673 6 6 0 -1.572655 1.635661 -0.000705 7 1 0 -1.315231 -0.530950 0.000502 8 1 0 1.190680 -0.504755 0.001142 9 1 0 2.417884 1.620580 0.000304 10 1 0 1.187808 3.804003 -0.001356 11 1 0 -1.125652 3.549797 0.897200 12 1 0 -2.250697 1.599281 -0.900253 13 1 0 -2.250579 1.600508 0.898986 14 1 0 -1.124800 3.548015 -0.902041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336760 0.000000 3 C 2.418604 1.449783 0.000000 4 C 2.802303 2.418597 1.336736 0.000000 5 C 2.534473 2.892190 2.484885 1.479994 0.000000 6 C 1.479989 2.484896 2.892178 2.534469 1.510603 7 H 1.101991 2.133007 3.436115 3.904086 3.510289 8 H 2.138818 1.099978 2.183579 3.384059 3.990579 9 H 3.384068 2.183573 1.099978 2.138792 3.495327 10 H 3.904082 3.436128 2.133023 1.101988 2.181802 11 H 3.287390 3.682504 3.208957 2.121056 1.127053 12 H 2.121051 3.208945 3.682474 3.287391 2.161010 13 H 2.120998 3.208622 3.682062 3.286989 2.161035 14 H 3.286992 3.682050 3.208583 2.121004 1.127058 6 7 8 9 10 6 C 0.000000 7 H 2.181851 0.000000 8 H 3.495340 2.506048 0.000000 9 H 3.990568 4.308739 2.454196 0.000000 10 H 3.510251 5.005700 4.308760 2.506078 0.000000 11 H 2.161009 4.182404 4.754756 4.133153 2.494819 12 H 1.127054 2.494863 4.133105 4.754693 4.182359 13 H 1.127059 2.495048 4.132859 4.754218 4.181927 14 H 2.161036 4.181962 4.754170 4.132777 2.494979 11 12 13 14 11 H 0.000000 12 H 2.881158 0.000000 13 H 2.250598 1.799239 0.000000 14 H 1.799242 2.250602 2.881642 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125834 -1.401148 -0.000057 2 6 0 1.278876 -0.724821 0.000003 3 6 0 1.278786 0.724962 0.000007 4 6 0 0.125692 1.401155 0.000105 5 6 0 -1.205914 0.755238 -0.000160 6 6 0 -1.205832 -0.755365 0.000141 7 1 0 0.100602 -2.502850 -0.000170 8 1 0 2.257547 -1.226971 -0.000198 9 1 0 2.257399 1.227225 0.000047 10 1 0 0.100270 2.502850 0.000183 11 1 0 -1.775478 1.125367 0.899201 12 1 0 -1.775316 -1.125557 -0.899246 13 1 0 -1.774800 -1.125231 0.899993 14 1 0 -1.774877 1.125045 -0.900040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1860725 5.0178395 2.6371196 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7289877231 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000003 -0.000309 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.281745664526E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0014 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 -0.007561867 -0.003565241 0.000005509 2 6 0.007146106 0.000625300 -0.000026636 3 6 0.003049633 -0.006526169 0.000026325 4 6 -0.000717218 0.008360835 -0.000019878 5 6 0.000691356 0.006886486 -0.000000638 6 6 -0.005623351 -0.004043921 0.000004122 7 1 0.000782537 -0.000436929 0.000001248 8 1 -0.000552598 -0.000324526 0.000007300 9 1 0.000006287 0.000639966 -0.000000556 10 1 0.000777417 -0.000460184 0.000002176 11 1 0.000495933 -0.000297169 -0.000198899 12 1 0.000505689 -0.000281346 0.000199287 13 1 0.000505286 -0.000278982 -0.000198846 14 1 0.000494790 -0.000298119 0.000199485 ------------------------------------------------------------------- Cartesian Forces: Max 0.008360835 RMS 0.002859708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008523664 RMS 0.001690262 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.60D-03 DEPred=-5.61D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 8.4853D-01 5.8607D-01 Trust test= 1.18D+00 RLast= 1.95D-01 DXMaxT set to 5.86D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00550 0.01029 0.01776 0.02241 Eigenvalues --- 0.02870 0.03005 0.04128 0.04171 0.04266 Eigenvalues --- 0.04443 0.09964 0.10966 0.11214 0.11509 Eigenvalues --- 0.11608 0.11751 0.12257 0.13601 0.19232 Eigenvalues --- 0.19953 0.21398 0.35547 0.35637 0.36644 Eigenvalues --- 0.36941 0.40386 0.40673 0.42285 0.43485 Eigenvalues --- 0.54198 0.57020 0.58367 0.67011 0.69502 Eigenvalues --- 0.74394 RFO step: Lambda=-3.93827518D-04 EMin= 1.58455108D-05 Quartic linear search produced a step of 0.00735. Iteration 1 RMS(Cart)= 0.00481218 RMS(Int)= 0.00001975 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52611 0.00714 -0.00024 0.01209 0.01184 2.53795 R2 2.79677 0.00250 0.00042 0.00334 0.00376 2.80053 R3 2.08246 -0.00003 0.00002 -0.00172 -0.00170 2.08076 R4 2.73969 0.00107 0.00028 -0.00267 -0.00239 2.73730 R5 2.07866 -0.00003 0.00000 -0.00031 -0.00031 2.07834 R6 2.52607 0.00717 -0.00025 0.01216 0.01191 2.53797 R7 2.07866 -0.00003 0.00000 -0.00032 -0.00032 2.07834 R8 2.79678 0.00249 0.00042 0.00333 0.00375 2.80053 R9 2.08246 -0.00003 0.00002 -0.00172 -0.00170 2.08076 R10 2.85463 0.00852 0.00059 0.01298 0.01357 2.86820 R11 2.12982 -0.00045 0.00028 -0.00085 -0.00056 2.12926 R12 2.12983 -0.00045 0.00028 -0.00084 -0.00055 2.12928 R13 2.12982 -0.00045 0.00028 -0.00085 -0.00056 2.12926 R14 2.12983 -0.00045 0.00028 -0.00084 -0.00056 2.12928 A1 2.15958 -0.00124 0.00021 -0.00553 -0.00532 2.15427 A2 2.12417 -0.00031 0.00019 -0.00647 -0.00628 2.11790 A3 1.99943 0.00155 -0.00040 0.01200 0.01159 2.01102 A4 2.10121 0.00092 -0.00001 0.00365 0.00363 2.10484 A5 2.13705 -0.00113 0.00022 -0.00953 -0.00930 2.12775 A6 2.04493 0.00020 -0.00021 0.00588 0.00567 2.05060 A7 2.10123 0.00092 -0.00001 0.00363 0.00361 2.10484 A8 2.04492 0.00021 -0.00021 0.00590 0.00569 2.05061 A9 2.13704 -0.00112 0.00022 -0.00952 -0.00930 2.12774 A10 2.15959 -0.00124 0.00021 -0.00554 -0.00533 2.15426 A11 2.12424 -0.00032 0.00019 -0.00654 -0.00635 2.11789 A12 1.99935 0.00156 -0.00040 0.01208 0.01168 2.01103 A13 2.02237 0.00032 -0.00020 0.00190 0.00171 2.02408 A14 1.88727 -0.00034 0.00004 -0.00210 -0.00206 1.88521 A15 1.88720 -0.00033 0.00004 -0.00215 -0.00211 1.88509 A16 1.90527 0.00008 0.00011 -0.00139 -0.00128 1.90399 A17 1.90530 0.00008 0.00011 -0.00140 -0.00129 1.90401 A18 1.84862 0.00018 -0.00011 0.00557 0.00546 1.85408 A19 2.02238 0.00032 -0.00020 0.00189 0.00170 2.02408 A20 1.88727 -0.00034 0.00004 -0.00210 -0.00206 1.88521 A21 1.88719 -0.00033 0.00004 -0.00215 -0.00210 1.88509 A22 1.90527 0.00008 0.00011 -0.00139 -0.00128 1.90399 A23 1.90530 0.00008 0.00011 -0.00140 -0.00129 1.90401 A24 1.84861 0.00018 -0.00011 0.00557 0.00547 1.85408 D1 -0.00021 0.00000 0.00000 0.00016 0.00016 -0.00006 D2 -3.14154 0.00000 0.00001 -0.00011 -0.00010 3.14155 D3 3.14148 0.00000 0.00000 0.00017 0.00016 -3.14155 D4 0.00015 0.00000 0.00001 -0.00010 -0.00010 0.00006 D5 0.00043 0.00000 0.00000 0.00031 0.00031 0.00074 D6 2.14493 0.00007 0.00004 -0.00185 -0.00181 2.14312 D7 -2.14405 -0.00007 -0.00004 0.00251 0.00247 -2.14158 D8 -3.14125 0.00000 0.00000 0.00030 0.00030 -3.14095 D9 -0.99676 0.00007 0.00004 -0.00185 -0.00181 -0.99857 D10 0.99746 -0.00007 -0.00004 0.00250 0.00246 0.99992 D11 0.00013 -0.00001 0.00001 -0.00046 -0.00045 -0.00032 D12 -3.14158 0.00000 0.00000 -0.00031 -0.00031 3.14130 D13 3.14147 0.00000 0.00000 -0.00021 -0.00021 3.14126 D14 -0.00024 0.00000 -0.00001 -0.00006 -0.00006 -0.00031 D15 -0.00030 0.00001 -0.00001 0.00026 0.00025 -0.00005 D16 3.14152 0.00000 0.00000 0.00014 0.00014 -3.14153 D17 3.14142 0.00000 0.00000 0.00010 0.00010 3.14152 D18 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D19 0.00052 0.00000 0.00000 0.00021 0.00022 0.00073 D20 2.14501 0.00007 0.00004 -0.00193 -0.00189 2.14311 D21 -2.14396 -0.00007 -0.00004 0.00241 0.00238 -2.14158 D22 -3.14129 0.00000 0.00000 0.00032 0.00032 -3.14097 D23 -0.99680 0.00007 0.00004 -0.00183 -0.00179 -0.99859 D24 0.99742 -0.00007 -0.00004 0.00252 0.00248 0.99990 D25 -0.00054 0.00000 0.00000 -0.00048 -0.00048 -0.00102 D26 -2.13554 0.00015 0.00000 0.00205 0.00204 -2.13350 D27 2.13438 -0.00015 0.00000 -0.00307 -0.00306 2.13132 D28 -2.13553 0.00015 0.00000 0.00204 0.00204 -2.13350 D29 2.01265 0.00030 -0.00001 0.00456 0.00456 2.01721 D30 -0.00061 0.00000 0.00000 -0.00055 -0.00055 -0.00116 D31 2.13438 -0.00015 0.00000 -0.00307 -0.00306 2.13132 D32 -0.00062 0.00000 0.00000 -0.00054 -0.00054 -0.00116 D33 -2.01389 -0.00030 0.00001 -0.00566 -0.00565 -2.01954 Item Value Threshold Converged? Maximum Force 0.008524 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.019883 0.001800 NO RMS Displacement 0.004805 0.001200 NO Predicted change in Energy=-1.979651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747781 0.405799 0.000028 2 6 0 0.595171 0.419751 0.000371 3 6 0 1.319500 1.674163 0.000089 4 6 0 0.660229 2.844253 -0.000891 5 6 0 -0.818082 2.948444 -0.001804 6 6 0 -1.577042 1.634044 -0.000577 7 1 0 -1.310782 -0.540474 0.000280 8 1 0 1.186200 -0.507758 0.000864 9 1 0 2.418254 1.625959 0.000682 10 1 0 1.198330 3.804901 -0.001177 11 1 0 -1.125408 3.552280 0.898479 12 1 0 -2.252758 1.597833 -0.901507 13 1 0 -2.252024 1.599062 0.900962 14 1 0 -1.124326 3.550005 -0.903989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343025 0.000000 3 C 2.425366 1.448517 0.000000 4 C 2.815768 2.425375 1.343038 0.000000 5 C 2.543617 2.896822 2.488585 1.481978 0.000000 6 C 1.481978 2.488578 2.896820 2.543617 1.517784 7 H 1.101091 2.134172 3.438459 3.916792 3.523535 8 H 2.138894 1.099812 2.185989 3.393026 3.995308 9 H 3.393017 2.185994 1.099811 2.138900 3.496118 10 H 3.916789 3.438465 2.134181 1.101089 2.190762 11 H 3.293958 3.685069 3.211231 2.121006 1.126755 12 H 2.121006 3.211225 3.685068 3.293958 2.166081 13 H 2.120921 3.210664 3.684155 3.293183 2.166104 14 H 3.293184 3.684159 3.210674 2.120921 1.126765 6 7 8 9 10 6 C 0.000000 7 H 2.190758 0.000000 8 H 3.496115 2.497196 0.000000 9 H 3.995304 4.312672 2.463880 0.000000 10 H 3.523536 5.017761 4.312676 2.497199 0.000000 11 H 2.166081 4.194253 4.757431 4.132105 2.504587 12 H 1.126755 2.504574 4.132096 4.757424 4.194252 13 H 1.126765 2.504950 4.131616 4.756335 4.193391 14 H 2.166105 4.193385 4.756335 4.131616 2.504949 11 12 13 14 11 H 0.000000 12 H 2.886301 0.000000 13 H 2.254846 1.802470 0.000000 14 H 1.802470 2.254848 2.887167 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124562 -1.407877 -0.000096 2 6 0 1.280557 -0.724216 -0.000141 3 6 0 1.280510 0.724301 0.000147 4 6 0 0.124458 1.407891 0.000096 5 6 0 -1.207835 0.758850 -0.000314 6 6 0 -1.207778 -0.758934 0.000314 7 1 0 0.110223 -2.508875 -0.000269 8 1 0 2.256202 -1.231862 -0.000405 9 1 0 2.256116 1.232018 0.000385 10 1 0 0.110046 2.508886 0.000252 11 1 0 -1.775424 1.127719 0.900439 12 1 0 -1.775341 -1.127846 -0.900438 13 1 0 -1.774293 -1.127126 0.902032 14 1 0 -1.774377 1.127001 -0.902031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1502267 5.0073846 2.6252689 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5754308035 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000001 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279742241383E-01 A.U. after 9 cycles NFock= 8 Conv=0.98D-08 -V/T= 1.0014 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 0.001215634 -0.000107076 -0.000002857 2 6 -0.001163214 0.000759899 0.000000160 3 6 -0.001247925 0.000644177 -0.000003353 4 6 0.000707263 -0.001016372 0.000003520 5 6 0.001013131 0.002728219 -0.000009182 6 6 -0.001857078 -0.002240236 0.000009294 7 1 0.000025410 -0.000002191 -0.000000948 8 1 -0.000038221 -0.000007853 0.000000909 9 1 -0.000012043 0.000036622 0.000000243 10 1 0.000014944 -0.000020297 0.000001398 11 1 0.000219908 -0.000397068 -0.000486837 12 1 0.000453402 0.000008338 0.000487221 13 1 0.000451687 0.000009525 -0.000487883 14 1 0.000217103 -0.000395687 0.000488315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728219 RMS 0.000781286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002218064 RMS 0.000414065 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.00D-04 DEPred=-1.98D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 9.8565D-01 1.1170D-01 Trust test= 1.01D+00 RLast= 3.72D-02 DXMaxT set to 5.86D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00550 0.01029 0.01776 0.02242 Eigenvalues --- 0.02871 0.03005 0.04128 0.04171 0.04267 Eigenvalues --- 0.04372 0.09965 0.10966 0.11159 0.11509 Eigenvalues --- 0.11608 0.11735 0.12388 0.13601 0.19232 Eigenvalues --- 0.19645 0.21398 0.35547 0.35760 0.36625 Eigenvalues --- 0.36941 0.40386 0.40673 0.41592 0.43485 Eigenvalues --- 0.48976 0.57123 0.58365 0.66805 0.67011 Eigenvalues --- 0.86219 RFO step: Lambda=-2.45303169D-05 EMin= 1.58461002D-05 Quartic linear search produced a step of 0.01977. Iteration 1 RMS(Cart)= 0.00354582 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53795 -0.00139 0.00023 -0.00197 -0.00173 2.53622 R2 2.80053 -0.00034 0.00007 0.00031 0.00039 2.80092 R3 2.08076 -0.00001 -0.00003 0.00001 -0.00002 2.08074 R4 2.73730 -0.00039 -0.00005 -0.00066 -0.00071 2.73659 R5 2.07834 -0.00001 -0.00001 0.00025 0.00024 2.07859 R6 2.53797 -0.00141 0.00024 -0.00200 -0.00176 2.53621 R7 2.07834 -0.00001 -0.00001 0.00025 0.00025 2.07859 R8 2.80053 -0.00034 0.00007 0.00031 0.00039 2.80092 R9 2.08076 -0.00001 -0.00003 0.00001 -0.00002 2.08074 R10 2.86820 0.00222 0.00027 0.00490 0.00517 2.87336 R11 2.12926 -0.00066 -0.00001 -0.00186 -0.00187 2.12738 R12 2.12928 -0.00066 -0.00001 -0.00169 -0.00170 2.12758 R13 2.12926 -0.00066 -0.00001 -0.00186 -0.00187 2.12738 R14 2.12928 -0.00066 -0.00001 -0.00169 -0.00170 2.12758 A1 2.15427 -0.00020 -0.00011 -0.00065 -0.00076 2.15351 A2 2.11790 0.00008 -0.00012 0.00028 0.00016 2.11805 A3 2.01102 0.00013 0.00023 0.00037 0.00060 2.01162 A4 2.10484 0.00051 0.00007 0.00118 0.00125 2.10609 A5 2.12775 -0.00029 -0.00018 -0.00078 -0.00096 2.12679 A6 2.05060 -0.00022 0.00011 -0.00040 -0.00029 2.05031 A7 2.10484 0.00051 0.00007 0.00118 0.00125 2.10609 A8 2.05061 -0.00022 0.00011 -0.00041 -0.00030 2.05031 A9 2.12774 -0.00029 -0.00018 -0.00077 -0.00095 2.12679 A10 2.15426 -0.00020 -0.00011 -0.00064 -0.00075 2.15351 A11 2.11789 0.00008 -0.00013 0.00028 0.00016 2.11805 A12 2.01103 0.00012 0.00023 0.00036 0.00059 2.01162 A13 2.02408 -0.00030 0.00003 -0.00054 -0.00051 2.02357 A14 1.88521 0.00008 -0.00004 0.00085 0.00081 1.88603 A15 1.88509 0.00008 -0.00004 -0.00051 -0.00055 1.88454 A16 1.90399 0.00008 -0.00003 -0.00095 -0.00097 1.90302 A17 1.90401 0.00008 -0.00003 -0.00083 -0.00086 1.90315 A18 1.85408 0.00000 0.00011 0.00227 0.00238 1.85646 A19 2.02408 -0.00030 0.00003 -0.00054 -0.00051 2.02357 A20 1.88521 0.00008 -0.00004 0.00085 0.00081 1.88603 A21 1.88509 0.00008 -0.00004 -0.00051 -0.00055 1.88454 A22 1.90399 0.00008 -0.00003 -0.00095 -0.00097 1.90302 A23 1.90401 0.00008 -0.00003 -0.00083 -0.00086 1.90315 A24 1.85408 0.00000 0.00011 0.00227 0.00238 1.85646 D1 -0.00006 0.00000 0.00000 -0.00046 -0.00046 -0.00052 D2 3.14155 0.00000 0.00000 -0.00071 -0.00071 3.14083 D3 -3.14155 0.00000 0.00000 0.00030 0.00030 -3.14125 D4 0.00006 0.00000 0.00000 0.00005 0.00005 0.00010 D5 0.00074 0.00000 0.00001 0.00502 0.00503 0.00577 D6 2.14312 -0.00004 -0.00004 0.00407 0.00404 2.14716 D7 -2.14158 0.00004 0.00005 0.00689 0.00694 -2.13463 D8 -3.14095 0.00000 0.00001 0.00431 0.00431 -3.13664 D9 -0.99857 -0.00004 -0.00004 0.00336 0.00332 -0.99525 D10 0.99992 0.00004 0.00005 0.00618 0.00623 1.00614 D11 -0.00032 0.00000 -0.00001 -0.00205 -0.00206 -0.00238 D12 3.14130 0.00000 -0.00001 -0.00185 -0.00186 3.13944 D13 3.14126 0.00000 0.00000 -0.00181 -0.00182 3.13944 D14 -0.00031 0.00000 0.00000 -0.00161 -0.00162 -0.00192 D15 -0.00005 0.00000 0.00000 -0.00047 -0.00046 -0.00052 D16 -3.14153 0.00000 0.00000 0.00028 0.00028 -3.14125 D17 3.14152 0.00000 0.00000 -0.00068 -0.00068 3.14084 D18 0.00004 0.00000 0.00000 0.00007 0.00006 0.00011 D19 0.00073 0.00000 0.00000 0.00503 0.00503 0.00576 D20 2.14311 -0.00004 -0.00004 0.00408 0.00404 2.14715 D21 -2.14158 0.00004 0.00005 0.00690 0.00695 -2.13464 D22 -3.14097 0.00000 0.00001 0.00433 0.00433 -3.13664 D23 -0.99859 -0.00004 -0.00004 0.00338 0.00334 -0.99525 D24 0.99990 0.00004 0.00005 0.00620 0.00625 1.00614 D25 -0.00102 0.00000 -0.00001 -0.00692 -0.00693 -0.00795 D26 -2.13350 0.00005 0.00004 -0.00691 -0.00687 -2.14037 D27 2.13132 -0.00005 -0.00006 -0.00864 -0.00870 2.12261 D28 -2.13350 0.00005 0.00004 -0.00692 -0.00688 -2.14037 D29 2.01721 0.00010 0.00009 -0.00691 -0.00682 2.01039 D30 -0.00116 0.00000 -0.00001 -0.00864 -0.00865 -0.00981 D31 2.13132 -0.00005 -0.00006 -0.00864 -0.00871 2.12261 D32 -0.00116 0.00000 -0.00001 -0.00864 -0.00865 -0.00981 D33 -2.01954 -0.00009 -0.00011 -0.01036 -0.01048 -2.03001 Item Value Threshold Converged? Maximum Force 0.002218 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.009356 0.001800 NO RMS Displacement 0.003545 0.001200 NO Predicted change in Energy=-1.233575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748042 0.405038 -0.001534 2 6 0 0.593975 0.420663 -0.001050 3 6 0 1.318109 1.674753 0.001492 4 6 0 0.660757 2.844852 0.000663 5 6 0 -0.817700 2.949797 -0.003458 6 6 0 -1.578028 1.633037 0.001075 7 1 0 -1.309999 -0.541839 -0.003135 8 1 0 1.185346 -0.506778 -0.002322 9 1 0 2.416976 1.626216 0.003878 10 1 0 1.199901 3.804903 0.002251 11 1 0 -1.127111 3.555524 0.893594 12 1 0 -2.256430 1.597695 -0.896625 13 1 0 -2.247082 1.598298 0.905913 14 1 0 -1.121189 3.546102 -0.908934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342108 0.000000 3 C 2.425112 1.448143 0.000000 4 C 2.817341 2.425109 1.342105 0.000000 5 C 2.545712 2.896437 2.487457 1.482183 0.000000 6 C 1.482183 2.487459 2.896438 2.545713 1.520518 7 H 1.101079 2.133432 3.438060 3.918363 3.526171 8 H 2.137615 1.099940 2.185571 3.392437 3.995010 9 H 3.392439 2.185570 1.099941 2.137613 3.495003 10 H 3.918364 3.438057 2.133427 1.101079 2.191335 11 H 3.297045 3.686445 3.211269 2.121050 1.125763 12 H 2.121049 3.211271 3.686446 3.297045 2.166996 13 H 2.120012 3.206401 3.678915 3.290730 2.167173 14 H 3.290729 3.678914 3.206400 2.120012 1.125865 6 7 8 9 10 6 C 0.000000 7 H 2.191334 0.000000 8 H 3.495004 2.495591 0.000000 9 H 3.995011 4.311711 2.463050 0.000000 10 H 3.526172 5.019341 4.311708 2.495586 0.000000 11 H 2.166996 4.198327 4.759456 4.132115 2.504329 12 H 1.125763 2.504328 4.132118 4.759458 4.198329 13 H 1.125865 2.506926 4.127687 4.750567 4.191348 14 H 2.167173 4.191347 4.750567 4.127687 2.506928 11 12 13 14 11 H 0.000000 12 H 2.883286 0.000000 13 H 2.255043 1.802562 0.000000 14 H 1.802562 2.255043 2.890545 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125025 -1.408673 -0.000798 2 6 0 1.279409 -0.724092 -0.001116 3 6 0 1.279433 0.724049 0.001116 4 6 0 0.125076 1.408668 0.000796 5 6 0 -1.207757 0.760276 -0.002430 6 6 0 -1.207785 -0.760234 0.002430 7 1 0 0.111833 -2.509672 -0.002155 8 1 0 2.255289 -1.231561 -0.002834 9 1 0 2.255331 1.231483 0.002839 10 1 0 0.111924 2.509668 0.002155 11 1 0 -1.778082 1.130318 0.894867 12 1 0 -1.778124 -1.130255 -0.894867 13 1 0 -1.769306 -1.124672 0.907665 14 1 0 -1.769266 1.124734 -0.907664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1447984 5.0118398 2.6250968 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5783696749 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 0.000000 0.000026 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279592160404E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0014 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 0.000032118 0.000241027 -0.000052307 2 6 -0.000080449 0.000209261 0.000026183 3 6 -0.000219621 -0.000038969 -0.000026189 4 6 -0.000194581 -0.000144597 0.000052629 5 6 0.000593358 0.000759899 -0.000098571 6 6 -0.000361270 -0.000893518 0.000098421 7 1 -0.000046983 0.000022201 -0.000005917 8 1 0.000031985 0.000014688 -0.000005619 9 1 0.000003281 -0.000035049 0.000005419 10 1 -0.000043104 0.000029783 0.000005747 11 1 0.000057395 -0.000112301 -0.000167074 12 1 0.000125727 0.000006572 0.000167219 13 1 0.000093649 0.000043980 -0.000178139 14 1 0.000008495 -0.000102978 0.000178197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893518 RMS 0.000233154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602090 RMS 0.000113389 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.50D-05 DEPred=-1.23D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 9.8565D-01 9.4995D-02 Trust test= 1.22D+00 RLast= 3.17D-02 DXMaxT set to 5.86D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00002 0.00550 0.01029 0.01776 0.02242 Eigenvalues --- 0.02870 0.03005 0.04128 0.04171 0.04222 Eigenvalues --- 0.04486 0.09959 0.10966 0.11199 0.11509 Eigenvalues --- 0.11608 0.11676 0.11953 0.13601 0.19232 Eigenvalues --- 0.19831 0.21398 0.34547 0.35547 0.36288 Eigenvalues --- 0.36742 0.36941 0.40389 0.40673 0.43485 Eigenvalues --- 0.48764 0.58277 0.58375 0.65000 0.67011 Eigenvalues --- 0.82752 Eigenvalue 1 is 1.56D-05 Eigenvector: D33 D30 D32 D29 D31 1 0.28893 0.28828 0.28828 0.28763 0.25895 D27 D28 D26 D25 D21 1 0.25894 0.25830 0.25829 0.22896 -0.18277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48060146D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26855 -0.26855 Iteration 1 RMS(Cart)= 0.00968424 RMS(Int)= 0.00005011 Iteration 2 RMS(Cart)= 0.00005815 RMS(Int)= 0.00001211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53622 -0.00014 -0.00047 0.00023 -0.00023 2.53598 R2 2.80092 -0.00036 0.00010 -0.00059 -0.00050 2.80042 R3 2.08074 0.00000 -0.00001 0.00006 0.00005 2.08079 R4 2.73659 -0.00019 -0.00019 -0.00024 -0.00042 2.73617 R5 2.07859 0.00000 0.00007 0.00002 0.00008 2.07867 R6 2.53621 -0.00014 -0.00047 0.00024 -0.00022 2.53599 R7 2.07859 0.00000 0.00007 0.00002 0.00008 2.07867 R8 2.80092 -0.00036 0.00010 -0.00060 -0.00050 2.80042 R9 2.08074 0.00000 -0.00001 0.00006 0.00005 2.08079 R10 2.87336 0.00060 0.00139 0.00067 0.00204 2.87541 R11 2.12738 -0.00021 -0.00050 -0.00047 -0.00098 2.12641 R12 2.12758 -0.00020 -0.00046 -0.00010 -0.00056 2.12702 R13 2.12738 -0.00021 -0.00050 -0.00047 -0.00098 2.12641 R14 2.12758 -0.00020 -0.00046 -0.00010 -0.00056 2.12702 A1 2.15351 -0.00001 -0.00020 0.00008 -0.00015 2.15336 A2 2.11805 0.00006 0.00004 0.00036 0.00042 2.11847 A3 2.01162 -0.00005 0.00016 -0.00045 -0.00027 2.01135 A4 2.10609 0.00007 0.00034 -0.00004 0.00028 2.10637 A5 2.12679 0.00000 -0.00026 0.00033 0.00008 2.12687 A6 2.05031 -0.00007 -0.00008 -0.00029 -0.00036 2.04995 A7 2.10609 0.00007 0.00034 -0.00004 0.00028 2.10637 A8 2.05031 -0.00007 -0.00008 -0.00028 -0.00036 2.04995 A9 2.12679 0.00000 -0.00026 0.00033 0.00008 2.12687 A10 2.15351 -0.00002 -0.00020 0.00008 -0.00015 2.15336 A11 2.11805 0.00006 0.00004 0.00037 0.00042 2.11847 A12 2.01162 -0.00005 0.00016 -0.00044 -0.00027 2.01135 A13 2.02357 -0.00006 -0.00014 -0.00010 -0.00029 2.02329 A14 1.88603 0.00001 0.00022 0.00173 0.00197 1.88800 A15 1.88454 0.00005 -0.00015 -0.00088 -0.00101 1.88353 A16 1.90302 0.00001 -0.00026 -0.00044 -0.00069 1.90233 A17 1.90315 0.00000 -0.00023 0.00002 -0.00020 1.90295 A18 1.85646 -0.00001 0.00064 -0.00036 0.00028 1.85673 A19 2.02357 -0.00006 -0.00014 -0.00010 -0.00029 2.02329 A20 1.88603 0.00001 0.00022 0.00173 0.00197 1.88799 A21 1.88454 0.00005 -0.00015 -0.00088 -0.00101 1.88353 A22 1.90302 0.00001 -0.00026 -0.00044 -0.00069 1.90233 A23 1.90315 0.00000 -0.00023 0.00002 -0.00020 1.90295 A24 1.85646 -0.00001 0.00064 -0.00036 0.00028 1.85673 D1 -0.00052 -0.00001 -0.00012 -0.00123 -0.00136 -0.00188 D2 3.14083 0.00000 -0.00019 -0.00157 -0.00177 3.13906 D3 -3.14125 0.00000 0.00008 0.00067 0.00074 -3.14050 D4 0.00010 0.00000 0.00001 0.00032 0.00033 0.00043 D5 0.00577 0.00002 0.00135 0.01336 0.01470 0.02047 D6 2.14716 0.00000 0.00108 0.01407 0.01515 2.16231 D7 -2.13463 0.00002 0.00186 0.01409 0.01596 -2.11868 D8 -3.13664 0.00001 0.00116 0.01157 0.01272 -3.12392 D9 -0.99525 -0.00001 0.00089 0.01228 0.01317 -0.98208 D10 1.00614 0.00001 0.00167 0.01230 0.01398 1.02012 D11 -0.00238 0.00000 -0.00055 -0.00547 -0.00603 -0.00841 D12 3.13944 -0.00001 -0.00050 -0.00513 -0.00563 3.13381 D13 3.13944 -0.00001 -0.00049 -0.00514 -0.00563 3.13381 D14 -0.00192 -0.00001 -0.00043 -0.00480 -0.00524 -0.00716 D15 -0.00052 -0.00001 -0.00012 -0.00124 -0.00137 -0.00188 D16 -3.14125 0.00000 0.00007 0.00067 0.00074 -3.14051 D17 3.14084 0.00000 -0.00018 -0.00159 -0.00178 3.13906 D18 0.00011 0.00000 0.00002 0.00031 0.00033 0.00043 D19 0.00576 0.00002 0.00135 0.01336 0.01471 0.02048 D20 2.14715 0.00000 0.00108 0.01408 0.01516 2.16231 D21 -2.13464 0.00002 0.00187 0.01410 0.01597 -2.11867 D22 -3.13664 0.00001 0.00116 0.01157 0.01273 -3.12391 D23 -0.99525 -0.00001 0.00090 0.01228 0.01317 -0.98208 D24 1.00614 0.00001 0.00168 0.01230 0.01398 1.02012 D25 -0.00795 -0.00003 -0.00186 -0.01842 -0.02028 -0.02823 D26 -2.14037 -0.00001 -0.00185 -0.02029 -0.02213 -2.16250 D27 2.12261 0.00000 -0.00234 -0.01963 -0.02197 2.10064 D28 -2.14037 -0.00001 -0.00185 -0.02029 -0.02213 -2.16250 D29 2.01039 0.00001 -0.00183 -0.02216 -0.02398 1.98641 D30 -0.00981 0.00002 -0.00232 -0.02150 -0.02382 -0.03363 D31 2.12261 0.00000 -0.00234 -0.01963 -0.02197 2.10064 D32 -0.00981 0.00002 -0.00232 -0.02150 -0.02382 -0.03363 D33 -2.03001 0.00003 -0.00281 -0.02084 -0.02367 -2.05368 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.027274 0.001800 NO RMS Displacement 0.009684 0.001200 NO Predicted change in Energy=-1.954814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748141 0.404922 -0.005931 2 6 0 0.593748 0.420942 -0.005098 3 6 0 1.317751 1.674810 0.005537 4 6 0 0.660804 2.845000 0.005065 5 6 0 -0.817319 2.950167 -0.008381 6 6 0 -1.578162 1.632525 0.005998 7 1 0 -1.310226 -0.541886 -0.012948 8 1 0 1.185493 -0.506291 -0.011762 9 1 0 2.416618 1.625847 0.013313 10 1 0 1.199816 3.805131 0.012072 11 1 0 -1.133495 3.565375 0.879161 12 1 0 -2.268164 1.598305 -0.882206 13 1 0 -2.234714 1.597765 0.919582 14 1 0 -1.114529 3.535649 -0.922592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341985 0.000000 3 C 2.425006 1.447921 0.000000 4 C 2.817664 2.425007 1.341986 0.000000 5 C 2.546186 2.896221 2.487017 1.481920 0.000000 6 C 1.481920 2.487016 2.896222 2.546186 1.521600 7 H 1.101106 2.133593 3.438073 3.918709 3.526672 8 H 2.137588 1.099985 2.185175 3.392158 3.994792 9 H 3.392157 2.185175 1.099985 2.137589 3.494659 10 H 3.918710 3.438073 2.133594 1.101106 2.190940 11 H 3.304596 3.694962 3.216530 2.121908 1.125247 12 H 2.121907 3.216526 3.694960 3.304595 2.167037 13 H 2.118808 3.200023 3.668981 3.282676 2.167745 14 H 3.282675 3.668978 3.200020 2.118808 1.125568 6 7 8 9 10 6 C 0.000000 7 H 2.190939 0.000000 8 H 3.494659 2.495973 0.000000 9 H 3.994793 4.311511 2.462176 0.000000 10 H 3.526672 5.019711 4.311512 2.495975 0.000000 11 H 2.167038 4.206744 4.769687 4.137000 2.500733 12 H 1.125247 2.500735 4.136997 4.769685 4.206745 13 H 1.125568 2.510457 4.122168 4.738883 4.182349 14 H 2.167744 4.182349 4.738880 4.122167 2.510460 11 12 13 14 11 H 0.000000 12 H 2.873892 0.000000 13 H 2.255174 1.802098 0.000000 14 H 1.802098 2.255173 2.898933 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125071 -1.408829 -0.002773 2 6 0 1.279135 -0.723950 -0.003920 3 6 0 1.279135 0.723950 0.003917 4 6 0 0.125070 1.408829 0.002776 5 6 0 -1.207578 0.760751 -0.008661 6 6 0 -1.207577 -0.760751 0.008660 7 1 0 0.111750 -2.509844 -0.007654 8 1 0 2.255241 -1.231046 -0.010158 9 1 0 2.255241 1.231046 0.010158 10 1 0 0.111749 2.509844 0.007663 11 1 0 -1.788514 1.137134 0.878486 12 1 0 -1.788511 -1.137134 -0.878489 13 1 0 -1.758250 -1.117393 0.923247 14 1 0 -1.758248 1.117392 -0.923250 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1435570 5.0134069 2.6252423 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5815987545 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000418 0.000000 -0.000009 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279561855953E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0014 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 -0.000078529 0.000128137 -0.000145778 2 6 0.000019782 -0.000031158 0.000070647 3 6 0.000036300 -0.000000516 -0.000070282 4 6 -0.000149630 0.000002857 0.000145518 5 6 0.000151247 -0.000022818 -0.000258013 6 6 0.000095228 -0.000119460 0.000258161 7 1 -0.000003073 0.000005034 -0.000017009 8 1 0.000005064 0.000004844 -0.000015672 9 1 -0.000001724 -0.000006705 0.000015526 10 1 -0.000005981 0.000000086 0.000016918 11 1 0.000044566 0.000006178 0.000026470 12 1 0.000016930 -0.000041699 -0.000026415 13 1 -0.000051889 0.000060469 0.000001579 14 1 -0.000078290 0.000014751 -0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258161 RMS 0.000084424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119250 RMS 0.000033136 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.03D-06 DEPred=-1.95D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 9.8565D-01 2.5540D-01 Trust test= 1.55D+00 RLast= 8.51D-02 DXMaxT set to 5.86D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00550 0.01016 0.01723 0.02242 Eigenvalues --- 0.02648 0.03005 0.03579 0.04128 0.04171 Eigenvalues --- 0.04506 0.09694 0.10966 0.11221 0.11509 Eigenvalues --- 0.11608 0.11722 0.13447 0.13600 0.19232 Eigenvalues --- 0.20005 0.21395 0.35547 0.35852 0.36634 Eigenvalues --- 0.36941 0.40345 0.40673 0.43485 0.47083 Eigenvalues --- 0.55200 0.58363 0.60428 0.67011 0.75598 Eigenvalues --- 1.51012 Eigenvalue 1 is 1.67D-06 Eigenvector: D29 D30 D32 D33 D28 1 0.28297 0.28247 0.28247 0.28197 0.25921 D26 D31 D27 D25 D21 1 0.25921 0.25871 0.25871 0.23545 -0.18637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.66188029D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.14807 1.36536 -0.51343 Iteration 1 RMS(Cart)= 0.00177935 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53598 0.00002 -0.00069 0.00045 -0.00024 2.53574 R2 2.80042 -0.00012 0.00062 -0.00115 -0.00053 2.79989 R3 2.08079 0.00000 -0.00006 0.00011 0.00006 2.08084 R4 2.73617 0.00000 -0.00001 -0.00044 -0.00045 2.73572 R5 2.07867 0.00000 0.00005 0.00003 0.00009 2.07876 R6 2.53599 0.00002 -0.00071 0.00048 -0.00024 2.53575 R7 2.07867 0.00000 0.00005 0.00003 0.00009 2.07876 R8 2.80042 -0.00012 0.00062 -0.00115 -0.00053 2.79989 R9 2.08079 0.00000 -0.00005 0.00011 0.00005 2.08084 R10 2.87541 -0.00001 0.00091 0.00107 0.00199 2.87739 R11 2.12641 0.00001 -0.00013 -0.00067 -0.00080 2.12561 R12 2.12702 0.00003 -0.00040 -0.00040 -0.00079 2.12622 R13 2.12641 0.00001 -0.00013 -0.00067 -0.00080 2.12561 R14 2.12702 0.00003 -0.00040 -0.00040 -0.00079 2.12622 A1 2.15336 0.00002 -0.00026 0.00012 -0.00012 2.15323 A2 2.11847 0.00000 -0.00028 0.00070 0.00042 2.11890 A3 2.01135 -0.00001 0.00054 -0.00083 -0.00030 2.01105 A4 2.10637 -0.00002 0.00040 -0.00012 0.00029 2.10666 A5 2.12687 0.00002 -0.00056 0.00065 0.00009 2.12695 A6 2.04995 0.00001 0.00016 -0.00053 -0.00038 2.04957 A7 2.10637 -0.00002 0.00040 -0.00012 0.00029 2.10666 A8 2.04995 0.00001 0.00015 -0.00052 -0.00037 2.04957 A9 2.12687 0.00002 -0.00055 0.00064 0.00009 2.12695 A10 2.15336 0.00002 -0.00025 0.00012 -0.00012 2.15323 A11 2.11847 0.00000 -0.00028 0.00071 0.00042 2.11890 A12 2.01135 -0.00001 0.00054 -0.00083 -0.00030 2.01105 A13 2.02329 0.00000 -0.00002 -0.00022 -0.00022 2.02307 A14 1.88800 -0.00005 -0.00126 0.00161 0.00034 1.88833 A15 1.88353 0.00006 0.00058 0.00001 0.00058 1.88411 A16 1.90233 0.00000 0.00009 -0.00066 -0.00058 1.90175 A17 1.90295 -0.00002 -0.00027 -0.00007 -0.00034 1.90261 A18 1.85673 0.00000 0.00098 -0.00071 0.00028 1.85701 A19 2.02329 0.00000 -0.00002 -0.00022 -0.00022 2.02307 A20 1.88799 -0.00005 -0.00126 0.00161 0.00034 1.88833 A21 1.88353 0.00006 0.00058 0.00001 0.00058 1.88411 A22 1.90233 0.00000 0.00009 -0.00066 -0.00058 1.90175 A23 1.90295 -0.00002 -0.00027 -0.00007 -0.00034 1.90261 A24 1.85673 0.00000 0.00098 -0.00071 0.00028 1.85701 D1 -0.00188 -0.00001 0.00092 -0.00121 -0.00029 -0.00217 D2 3.13906 -0.00001 0.00114 -0.00134 -0.00020 3.13887 D3 -3.14050 0.00001 -0.00048 0.00051 0.00003 -3.14048 D4 0.00043 0.00001 -0.00026 0.00038 0.00013 0.00056 D5 0.02047 0.00006 -0.00995 0.01292 0.00298 0.02345 D6 2.16231 0.00002 -0.01083 0.01316 0.00233 2.16464 D7 -2.11868 0.00003 -0.01003 0.01316 0.00312 -2.11555 D8 -3.12392 0.00004 -0.00863 0.01130 0.00267 -3.12125 D9 -0.98208 0.00000 -0.00951 0.01154 0.00203 -0.98006 D10 1.02012 0.00001 -0.00871 0.01153 0.00282 1.02294 D11 -0.00841 -0.00001 0.00408 -0.00527 -0.00120 -0.00961 D12 3.13381 -0.00001 0.00385 -0.00514 -0.00129 3.13251 D13 3.13381 -0.00001 0.00386 -0.00515 -0.00129 3.13252 D14 -0.00716 -0.00002 0.00363 -0.00501 -0.00139 -0.00855 D15 -0.00188 -0.00001 0.00093 -0.00122 -0.00030 -0.00218 D16 -3.14051 0.00001 -0.00049 0.00052 0.00003 -3.14048 D17 3.13906 -0.00001 0.00117 -0.00136 -0.00020 3.13886 D18 0.00043 0.00001 -0.00025 0.00037 0.00013 0.00056 D19 0.02048 0.00006 -0.00995 0.01293 0.00298 0.02346 D20 2.16231 0.00002 -0.01084 0.01317 0.00233 2.16465 D21 -2.11867 0.00003 -0.01004 0.01317 0.00313 -2.11554 D22 -3.12391 0.00004 -0.00862 0.01130 0.00267 -3.12124 D23 -0.98208 0.00000 -0.00951 0.01153 0.00203 -0.98005 D24 1.02012 0.00001 -0.00870 0.01153 0.00282 1.02295 D25 -0.02823 -0.00008 0.01372 -0.01782 -0.00410 -0.03233 D26 -2.16250 -0.00002 0.01532 -0.01926 -0.00394 -2.16644 D27 2.10064 -0.00001 0.01425 -0.01801 -0.00376 2.09688 D28 -2.16250 -0.00002 0.01532 -0.01925 -0.00393 -2.16644 D29 1.98641 0.00004 0.01693 -0.02070 -0.00377 1.98264 D30 -0.03363 0.00005 0.01586 -0.01945 -0.00359 -0.03723 D31 2.10064 -0.00001 0.01425 -0.01801 -0.00376 2.09688 D32 -0.03363 0.00005 0.01586 -0.01945 -0.00359 -0.03723 D33 -2.05368 0.00006 0.01478 -0.01821 -0.00342 -2.05710 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005375 0.001800 NO RMS Displacement 0.001779 0.001200 NO Predicted change in Energy=-2.458237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748219 0.404796 -0.006686 2 6 0 0.593537 0.421208 -0.005840 3 6 0 1.317415 1.674858 0.006279 4 6 0 0.660872 2.845133 0.005821 5 6 0 -0.816934 2.950539 -0.009453 6 6 0 -1.578292 1.632007 0.007070 7 1 0 -1.310440 -0.541956 -0.014797 8 1 0 1.185658 -0.505830 -0.013700 9 1 0 2.416300 1.625472 0.015248 10 1 0 1.199766 3.805355 0.013925 11 1 0 -1.134236 3.566948 0.876317 12 1 0 -2.269897 1.598162 -0.879364 13 1 0 -2.232480 1.597949 0.921858 14 1 0 -1.113569 3.533621 -0.924867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341856 0.000000 3 C 2.424885 1.447682 0.000000 4 C 2.817967 2.424888 1.341861 0.000000 5 C 2.546672 2.896024 2.486575 1.481639 0.000000 6 C 1.481640 2.486572 2.896024 2.546671 1.522652 7 H 1.101135 2.133751 3.438071 3.919040 3.527195 8 H 2.137561 1.100031 2.184755 3.391863 3.994606 9 H 3.391859 2.184756 1.100031 2.137566 3.494312 10 H 3.919039 3.438074 2.133757 1.101135 2.190510 11 H 3.305738 3.695819 3.216762 2.121601 1.124823 12 H 2.121601 3.216756 3.695815 3.305737 2.167204 13 H 2.118688 3.198705 3.666872 3.281170 2.168090 14 H 3.281170 3.666869 3.198705 2.118688 1.125149 6 7 8 9 10 6 C 0.000000 7 H 2.190511 0.000000 8 H 3.494309 2.496360 0.000000 9 H 3.994606 4.311292 2.461252 0.000000 10 H 3.527194 5.020067 4.311296 2.496367 0.000000 11 H 2.167204 4.208114 4.770907 4.137278 2.499624 12 H 1.124823 2.499628 4.137271 4.770903 4.208115 13 H 1.125149 2.511309 4.121264 4.736439 4.180586 14 H 2.168089 4.180588 4.736436 4.121264 2.511312 11 12 13 14 11 H 0.000000 12 H 2.871979 0.000000 13 H 2.255033 1.801611 0.000000 14 H 1.801611 2.255032 2.899859 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125133 -1.408977 -0.003116 2 6 0 1.278872 -0.723804 -0.004450 3 6 0 1.278846 0.723851 0.004447 4 6 0 0.125076 1.408983 0.003120 5 6 0 -1.207406 0.761238 -0.009956 6 6 0 -1.207376 -0.761284 0.009955 7 1 0 0.111686 -2.510015 -0.008769 8 1 0 2.255215 -1.230528 -0.011736 9 1 0 2.255170 1.230612 0.011734 10 1 0 0.111586 2.510021 0.008780 11 1 0 -1.789926 1.138341 0.875307 12 1 0 -1.789876 -1.138410 -0.875311 13 1 0 -1.756345 -1.115875 0.925846 14 1 0 -1.756385 1.115806 -0.925851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1424070 5.0150004 2.6253603 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5851796255 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 0.000000 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279566242943E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0014 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 -0.000186087 0.000002778 -0.000124207 2 6 0.000121678 -0.000284472 0.000058559 3 6 0.000304099 0.000043129 -0.000057906 4 6 -0.000092134 0.000153752 0.000123526 5 6 -0.000284924 -0.000785305 -0.000197931 6 6 0.000537331 0.000639239 0.000198310 7 1 0.000041730 -0.000013540 -0.000015573 8 1 -0.000023080 -0.000006671 -0.000014033 9 1 -0.000005903 0.000023494 0.000013926 10 1 0.000032814 -0.000029719 0.000015594 11 1 -0.000026124 0.000145695 0.000215075 12 1 -0.000138993 -0.000050378 -0.000215190 13 1 -0.000168805 0.000031746 0.000203010 14 1 -0.000111604 0.000130250 -0.000203161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785305 RMS 0.000221021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573967 RMS 0.000110133 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 4.39D-07 DEPred=-2.46D-06 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.52D-02 DXMaxT set to 2.93D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00550 0.01023 0.01754 0.02242 Eigenvalues --- 0.02773 0.03005 0.03821 0.04128 0.04171 Eigenvalues --- 0.04532 0.09812 0.10920 0.10966 0.11509 Eigenvalues --- 0.11608 0.11615 0.12397 0.13600 0.19232 Eigenvalues --- 0.19925 0.21395 0.35009 0.35547 0.36298 Eigenvalues --- 0.36895 0.36941 0.40382 0.40673 0.43485 Eigenvalues --- 0.49685 0.57989 0.58375 0.62480 0.67011 Eigenvalues --- 0.85464 Eigenvalue 1 is 2.11D-06 Eigenvector: D29 D32 D30 D33 D28 1 0.28776 0.28444 0.28444 0.28113 0.26057 D26 D31 D27 D25 D21 1 0.26056 0.25725 0.25724 0.23337 -0.18295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.60098277D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71019 -2.56840 1.89609 -0.03788 Iteration 1 RMS(Cart)= 0.01339437 RMS(Int)= 0.00009166 Iteration 2 RMS(Cart)= 0.00011076 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53574 0.00020 0.00019 0.00007 0.00026 2.53600 R2 2.79989 0.00013 0.00056 -0.00029 0.00027 2.80017 R3 2.08084 -0.00001 -0.00006 0.00003 -0.00003 2.08081 R4 2.73572 0.00021 0.00043 0.00000 0.00042 2.73615 R5 2.07876 -0.00001 -0.00009 -0.00001 -0.00009 2.07866 R6 2.53575 0.00019 0.00018 0.00007 0.00025 2.53600 R7 2.07876 -0.00001 -0.00009 -0.00001 -0.00009 2.07866 R8 2.79989 0.00014 0.00056 -0.00029 0.00027 2.80017 R9 2.08084 -0.00001 -0.00006 0.00003 -0.00003 2.08081 R10 2.87739 -0.00057 -0.00219 0.00028 -0.00191 2.87549 R11 2.12561 0.00026 0.00117 -0.00012 0.00106 2.12666 R12 2.12622 0.00026 0.00041 0.00012 0.00053 2.12676 R13 2.12561 0.00026 0.00117 -0.00012 0.00106 2.12666 R14 2.12622 0.00026 0.00041 0.00012 0.00053 2.12676 A1 2.15323 0.00006 0.00017 0.00010 0.00028 2.15351 A2 2.11890 -0.00007 -0.00047 0.00003 -0.00046 2.11844 A3 2.01105 0.00002 0.00031 -0.00013 0.00018 2.01123 A4 2.10666 -0.00012 -0.00027 -0.00008 -0.00035 2.10632 A5 2.12695 0.00004 -0.00012 0.00013 0.00000 2.12696 A6 2.04957 0.00009 0.00039 -0.00005 0.00034 2.04991 A7 2.10666 -0.00012 -0.00027 -0.00008 -0.00034 2.10632 A8 2.04957 0.00009 0.00039 -0.00005 0.00034 2.04991 A9 2.12695 0.00004 -0.00012 0.00013 0.00000 2.12696 A10 2.15323 0.00006 0.00017 0.00010 0.00028 2.15351 A11 2.11890 -0.00007 -0.00048 0.00003 -0.00046 2.11844 A12 2.01105 0.00002 0.00031 -0.00013 0.00018 2.01123 A13 2.02307 0.00007 0.00036 -0.00010 0.00028 2.02335 A14 1.88833 -0.00006 -0.00339 0.00137 -0.00203 1.88631 A15 1.88411 0.00002 0.00227 -0.00095 0.00131 1.88542 A16 1.90175 -0.00001 0.00083 -0.00001 0.00081 1.90256 A17 1.90261 -0.00002 0.00010 -0.00012 -0.00003 1.90258 A18 1.85701 0.00001 -0.00023 -0.00019 -0.00041 1.85660 A19 2.02307 0.00006 0.00036 -0.00010 0.00028 2.02335 A20 1.88833 -0.00006 -0.00339 0.00137 -0.00203 1.88631 A21 1.88411 0.00002 0.00227 -0.00095 0.00131 1.88542 A22 1.90175 -0.00001 0.00083 -0.00001 0.00081 1.90256 A23 1.90261 -0.00002 0.00009 -0.00012 -0.00003 1.90258 A24 1.85701 0.00001 -0.00023 -0.00019 -0.00041 1.85660 D1 -0.00217 -0.00001 0.00229 -0.00039 0.00191 -0.00026 D2 3.13887 -0.00001 0.00312 -0.00080 0.00233 3.14120 D3 -3.14048 0.00001 -0.00135 0.00043 -0.00091 -3.14139 D4 0.00056 0.00001 -0.00052 0.00003 -0.00049 0.00007 D5 0.02345 0.00005 -0.02502 0.00435 -0.02067 0.00278 D6 2.16464 0.00003 -0.02634 0.00533 -0.02101 2.14363 D7 -2.11555 0.00002 -0.02717 0.00532 -0.02185 -2.13740 D8 -3.12125 0.00003 -0.02158 0.00357 -0.01801 -3.13926 D9 -0.98006 0.00001 -0.02290 0.00455 -0.01834 -0.99840 D10 1.02294 0.00000 -0.02373 0.00454 -0.01919 1.00375 D11 -0.00961 -0.00001 0.01027 -0.00180 0.00848 -0.00113 D12 3.13251 -0.00001 0.00948 -0.00141 0.00808 3.14059 D13 3.13252 -0.00001 0.00947 -0.00141 0.00807 3.14059 D14 -0.00855 -0.00001 0.00868 -0.00102 0.00767 -0.00087 D15 -0.00218 -0.00001 0.00231 -0.00040 0.00192 -0.00027 D16 -3.14048 0.00001 -0.00134 0.00043 -0.00091 -3.14139 D17 3.13886 -0.00001 0.00313 -0.00081 0.00233 3.14120 D18 0.00056 0.00001 -0.00052 0.00002 -0.00049 0.00007 D19 0.02346 0.00005 -0.02503 0.00435 -0.02068 0.00278 D20 2.16465 0.00003 -0.02636 0.00534 -0.02102 2.14363 D21 -2.11554 0.00002 -0.02719 0.00533 -0.02186 -2.13740 D22 -3.12124 0.00003 -0.02159 0.00357 -0.01801 -3.13925 D23 -0.98005 0.00001 -0.02291 0.00456 -0.01835 -0.99840 D24 1.02295 0.00000 -0.02374 0.00455 -0.01919 1.00375 D25 -0.03233 -0.00006 0.03451 -0.00600 0.02851 -0.00382 D26 -2.16644 -0.00002 0.03807 -0.00772 0.03034 -2.13609 D27 2.09688 -0.00001 0.03783 -0.00742 0.03041 2.12728 D28 -2.16644 -0.00002 0.03807 -0.00772 0.03034 -2.13609 D29 1.98264 0.00003 0.04163 -0.00944 0.03218 2.01483 D30 -0.03723 0.00004 0.04139 -0.00915 0.03224 -0.00498 D31 2.09688 -0.00001 0.03783 -0.00742 0.03041 2.12728 D32 -0.03723 0.00004 0.04139 -0.00915 0.03224 -0.00498 D33 -2.05710 0.00005 0.04115 -0.00885 0.03231 -2.02479 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.037553 0.001800 NO RMS Displacement 0.013395 0.001200 NO Predicted change in Energy=-3.342716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748088 0.404965 -0.000646 2 6 0 0.593813 0.420891 -0.000222 3 6 0 1.317832 1.674777 0.000664 4 6 0 0.660798 2.844929 -0.000221 5 6 0 -0.817242 2.950184 -0.002453 6 6 0 -1.578133 1.632447 0.000070 7 1 0 -1.310219 -0.541858 -0.001131 8 1 0 1.185569 -0.506354 -0.000404 9 1 0 2.416722 1.625807 0.001956 10 1 0 1.199806 3.805103 0.000250 11 1 0 -1.125740 3.553306 0.896189 12 1 0 -2.253818 1.597614 -0.899219 13 1 0 -2.249360 1.598448 0.902784 14 1 0 -1.122459 3.548002 -0.905809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341995 0.000000 3 C 2.424963 1.447906 0.000000 4 C 2.817514 2.424963 1.341995 0.000000 5 C 2.546159 2.896274 2.487009 1.481785 0.000000 6 C 1.481785 2.487009 2.896274 2.546159 1.521641 7 H 1.101120 2.133594 3.438040 3.918575 3.526667 8 H 2.137646 1.099981 2.185137 3.392121 3.994861 9 H 3.392120 2.185137 1.099981 2.137647 3.494641 10 H 3.918575 3.438040 2.133594 1.101120 2.190748 11 H 3.295297 3.684079 3.209655 2.120629 1.125382 12 H 2.120629 3.209653 3.684078 3.295297 2.167346 13 H 2.120002 3.207132 3.680286 3.292135 2.167396 14 H 3.292135 3.680285 3.207131 2.120002 1.125431 6 7 8 9 10 6 C 0.000000 7 H 2.190748 0.000000 8 H 3.494641 2.496041 0.000000 9 H 3.994861 4.311480 2.462082 0.000000 10 H 3.526667 5.019591 4.311481 2.496041 0.000000 11 H 2.167346 4.196377 4.756771 4.130853 2.504850 12 H 1.125382 2.504851 4.130852 4.756770 4.196377 13 H 1.125431 2.505985 4.128521 4.752322 4.192927 14 H 2.167396 4.192928 4.752321 4.128520 2.505985 11 12 13 14 11 H 0.000000 12 H 2.884576 0.000000 13 H 2.254780 1.802009 0.000000 14 H 1.802009 2.254779 2.888195 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125060 -1.408757 -0.000399 2 6 0 1.279180 -0.723952 -0.000540 3 6 0 1.279180 0.723954 0.000539 4 6 0 0.125058 1.408757 0.000400 5 6 0 -1.207556 0.760819 -0.001161 6 6 0 -1.207555 -0.760820 0.001160 7 1 0 0.111710 -2.509795 -0.001023 8 1 0 2.255306 -1.231039 -0.001344 9 1 0 2.255305 1.231042 0.001343 10 1 0 0.111707 2.509795 0.001026 11 1 0 -1.775793 1.128739 0.897853 12 1 0 -1.775791 -1.128741 -0.897855 13 1 0 -1.771323 -1.126028 0.904146 14 1 0 -1.771323 1.126026 -0.904148 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1438570 5.0134112 2.6252222 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5823217106 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000585 0.000000 0.000009 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279579193362E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0014 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 -0.000032236 0.000029951 -0.000031860 2 6 0.000005036 -0.000030629 0.000013875 3 6 0.000028976 0.000011095 -0.000013807 4 6 -0.000041997 0.000012819 0.000031736 5 6 0.000037993 -0.000032911 -0.000061648 6 6 0.000047447 -0.000016460 0.000061736 7 1 0.000004599 -0.000001360 -0.000004497 8 1 -0.000002491 -0.000000582 -0.000002933 9 1 -0.000000748 0.000002478 0.000002934 10 1 0.000003509 -0.000003330 0.000004488 11 1 0.000008414 0.000008979 0.000024046 12 1 -0.000003556 -0.000011791 -0.000024039 13 1 -0.000029939 0.000011620 0.000020882 14 1 -0.000025006 0.000020122 -0.000020914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061736 RMS 0.000024576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034257 RMS 0.000010882 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.30D-06 DEPred=-3.34D-06 R=-3.87D-01 Trust test=-3.87D-01 RLast= 1.17D-01 DXMaxT set to 1.47D-01 ITU= -1 -1 1 1 1 1 1 0 Eigenvalues --- -0.05328 0.00005 0.00550 0.01009 0.01712 Eigenvalues --- 0.02242 0.02506 0.03005 0.03466 0.04128 Eigenvalues --- 0.04171 0.06417 0.09691 0.10966 0.11140 Eigenvalues --- 0.11509 0.11608 0.11794 0.12604 0.13600 Eigenvalues --- 0.19232 0.21398 0.22847 0.35547 0.35825 Eigenvalues --- 0.36641 0.36941 0.40374 0.40673 0.43485 Eigenvalues --- 0.47212 0.51473 0.58366 0.60962 0.67011 Eigenvalues --- 0.80634 Eigenvalue 2 is 5.00D-05 Eigenvector: D33 D27 D31 D25 D30 1 0.27601 0.27089 0.27087 0.26574 0.25067 D32 D26 D28 D29 D7 1 0.25066 0.24553 0.24553 0.22531 -0.19618 Use linear search instead of GDIIS. RFO step: Lambda=-5.32788489D-02 EMin=-5.32788267D-02 I= 1 Eig= -5.33D-02 Dot1= 1.30D-05 I= 1 Stepn= 3.66D-01 RXN= 3.66D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.30D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.66D-01 in eigenvector direction(s). Step.Grad= -5.99D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.147) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04790599 RMS(Int)= 0.00144900 Iteration 2 RMS(Cart)= 0.00166813 RMS(Int)= 0.00028461 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00028461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53600 0.00001 0.00000 0.04467 0.04489 2.58089 R2 2.80017 -0.00002 0.00000 -0.04696 -0.04717 2.75300 R3 2.08081 0.00000 0.00000 0.00636 0.00636 2.08718 R4 2.73615 0.00002 0.00000 0.03836 0.03883 2.77498 R5 2.07866 0.00000 0.00000 -0.00902 -0.00902 2.06965 R6 2.53600 0.00001 0.00000 0.04503 0.04525 2.58125 R7 2.07866 0.00000 0.00000 -0.00911 -0.00911 2.06955 R8 2.80017 -0.00002 0.00000 -0.04690 -0.04711 2.75305 R9 2.08081 0.00000 0.00000 0.00615 0.00615 2.08696 R10 2.87549 0.00000 0.00000 -0.18232 -0.18279 2.69270 R11 2.12666 0.00002 0.00000 0.08287 0.08287 2.20954 R12 2.12676 0.00003 0.00000 0.07817 0.07817 2.20493 R13 2.12666 0.00002 0.00000 0.08288 0.08288 2.20954 R14 2.12676 0.00003 0.00000 0.07818 0.07818 2.20494 A1 2.15351 0.00001 0.00000 0.06140 0.06153 2.21504 A2 2.11844 -0.00001 0.00000 -0.00433 -0.00440 2.11404 A3 2.01123 0.00000 0.00000 -0.05707 -0.05713 1.95410 A4 2.10632 -0.00001 0.00000 -0.06563 -0.06478 2.04153 A5 2.12696 0.00000 0.00000 0.06279 0.06236 2.18932 A6 2.04991 0.00001 0.00000 0.00285 0.00242 2.05233 A7 2.10632 -0.00001 0.00000 -0.06553 -0.06468 2.04164 A8 2.04991 0.00001 0.00000 0.00302 0.00259 2.05251 A9 2.12696 0.00000 0.00000 0.06251 0.06209 2.18904 A10 2.15351 0.00001 0.00000 0.06127 0.06139 2.21490 A11 2.11844 -0.00001 0.00000 -0.00404 -0.00410 2.11434 A12 2.01123 0.00000 0.00000 -0.05723 -0.05729 1.95394 A13 2.02335 0.00000 0.00000 0.00421 0.00320 2.02656 A14 1.88631 -0.00001 0.00000 0.02417 0.02386 1.91016 A15 1.88542 0.00001 0.00000 -0.00376 -0.00344 1.88198 A16 1.90256 0.00000 0.00000 0.02029 0.02015 1.92271 A17 1.90258 0.00000 0.00000 0.01229 0.01247 1.91505 A18 1.85660 0.00000 0.00000 -0.06430 -0.06418 1.79242 A19 2.02335 0.00000 0.00000 0.00432 0.00331 2.02667 A20 1.88631 -0.00001 0.00000 0.02414 0.02382 1.91013 A21 1.88542 0.00001 0.00000 -0.00380 -0.00348 1.88194 A22 1.90256 0.00000 0.00000 0.02026 0.02011 1.92267 A23 1.90258 0.00000 0.00000 0.01229 0.01246 1.91504 A24 1.85660 0.00000 0.00000 -0.06430 -0.06419 1.79242 D1 -0.00026 0.00000 0.00000 0.00196 0.00187 0.00161 D2 3.14120 0.00000 0.00000 0.00204 0.00199 -3.14000 D3 -3.14139 0.00000 0.00000 0.00253 0.00242 -3.13897 D4 0.00007 0.00000 0.00000 0.00261 0.00254 0.00261 D5 0.00278 0.00001 0.00000 -0.00981 -0.01004 -0.00727 D6 2.14363 0.00000 0.00000 0.03882 0.03881 2.18243 D7 -2.13740 0.00000 0.00000 -0.02597 -0.02603 -2.16343 D8 -3.13926 0.00001 0.00000 -0.01034 -0.01054 3.13339 D9 -0.99840 0.00000 0.00000 0.03829 0.03831 -0.96009 D10 1.00375 0.00000 0.00000 -0.02650 -0.02652 0.97723 D11 -0.00113 0.00000 0.00000 0.00262 0.00261 0.00148 D12 3.14059 0.00000 0.00000 0.00345 0.00339 -3.13920 D13 3.14059 0.00000 0.00000 0.00254 0.00249 -3.14010 D14 -0.00087 0.00000 0.00000 0.00337 0.00327 0.00240 D15 -0.00027 0.00000 0.00000 0.00175 0.00168 0.00141 D16 -3.14139 0.00000 0.00000 0.00291 0.00281 -3.13858 D17 3.14120 0.00000 0.00000 0.00088 0.00082 -3.14117 D18 0.00007 0.00000 0.00000 0.00204 0.00196 0.00203 D19 0.00278 0.00001 0.00000 -0.00961 -0.00985 -0.00707 D20 2.14363 0.00000 0.00000 0.03901 0.03899 2.18262 D21 -2.13740 0.00000 0.00000 -0.02574 -0.02580 -2.16320 D22 -3.13925 0.00001 0.00000 -0.01070 -0.01089 3.13304 D23 -0.99840 0.00000 0.00000 0.03792 0.03795 -0.96045 D24 1.00375 0.00000 0.00000 -0.02682 -0.02684 0.97691 D25 -0.00382 -0.00002 0.00000 0.01302 0.01299 0.00916 D26 -2.13609 0.00000 0.00000 -0.03798 -0.03806 -2.17415 D27 2.12728 0.00000 0.00000 0.02078 0.02074 2.14802 D28 -2.13609 0.00000 0.00000 -0.03797 -0.03805 -2.17414 D29 2.01483 0.00001 0.00000 -0.08896 -0.08910 1.92572 D30 -0.00498 0.00001 0.00000 -0.03020 -0.03030 -0.03528 D31 2.12728 0.00000 0.00000 0.02077 0.02072 2.14801 D32 -0.00498 0.00001 0.00000 -0.03023 -0.03033 -0.03531 D33 -2.02479 0.00001 0.00000 0.02853 0.02848 -1.99632 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.169715 0.001800 NO RMS Displacement 0.047852 0.001200 NO Predicted change in Energy=-3.586393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725190 0.455303 -0.001794 2 6 0 0.638643 0.383032 0.000100 3 6 0 1.372974 1.654694 0.000765 4 6 0 0.628665 2.800030 0.001237 5 6 0 -0.824837 2.898768 0.002793 6 6 0 -1.537285 1.664776 -0.005110 7 1 0 -1.345354 -0.458635 0.000076 8 1 0 1.225571 -0.541630 0.001167 9 1 0 2.467170 1.608745 -0.000038 10 1 0 1.109997 3.793989 -0.001100 11 1 0 -1.169264 3.557222 0.905525 12 1 0 -2.278683 1.633272 -0.908689 13 1 0 -2.252681 1.617214 0.915419 14 1 0 -1.140245 3.541480 -0.918541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365748 0.000000 3 C 2.416782 1.468457 0.000000 4 C 2.707522 2.417019 1.365939 0.000000 5 C 2.445500 2.910448 2.525489 1.456853 0.000000 6 C 1.456823 2.525383 2.910282 2.445441 1.424914 7 H 1.104486 2.155145 3.443177 3.809941 3.397513 8 H 2.190742 1.095211 2.201265 3.394553 4.005061 9 H 3.394347 2.201336 1.095161 2.190722 3.535743 10 H 3.809821 3.443371 2.155399 1.104373 2.131905 11 H 3.262258 3.763483 3.301693 2.150262 1.169237 12 H 2.150211 3.301483 3.763265 3.262202 2.132123 13 H 2.127098 3.274259 3.739434 3.246066 2.124619 14 H 3.246103 3.739537 3.274348 2.127154 1.166798 6 7 8 9 10 6 C 0.000000 7 H 2.132073 0.000000 8 H 3.535766 2.572265 0.000000 9 H 4.004850 4.336980 2.483080 0.000000 10 H 3.397303 4.910556 4.337161 2.572395 0.000000 11 H 2.132146 4.120431 4.832565 4.223773 2.464357 12 H 1.169238 2.464352 4.223486 4.832118 4.120142 13 H 1.166803 2.443408 4.194604 4.807819 4.109253 14 H 2.124621 4.109361 4.807779 4.194348 2.443163 11 12 13 14 11 H 0.000000 12 H 2.867711 0.000000 13 H 2.222053 1.824365 0.000000 14 H 1.824365 2.222026 2.881619 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104104 -1.353665 -0.000560 2 6 0 1.321021 -0.733681 0.000207 3 6 0 1.320349 0.734776 -0.000084 4 6 0 0.102758 1.353857 0.000708 5 6 0 -1.205035 0.711913 0.003461 6 6 0 -1.204275 -0.712984 -0.003516 7 1 0 0.024589 -2.455282 0.002075 8 1 0 2.291920 -1.240476 0.001027 9 1 0 2.290651 1.242602 -0.001794 10 1 0 0.022029 2.455271 -0.002298 11 1 0 -1.832221 1.110187 0.906306 12 1 0 -1.830914 -1.111892 -0.906463 13 1 0 -1.799282 -1.111593 0.917628 14 1 0 -1.800304 1.109894 -0.917779 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4522962 4.8552539 2.6588733 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8073145185 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000004 -0.000236 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.443379693804E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0022 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 0.029287304 -0.035922903 -0.001536067 2 6 -0.023047679 0.026050789 0.000039969 3 6 -0.034184510 0.007184597 -0.000121169 4 6 0.045775545 -0.007667789 0.001549820 5 6 0.006761094 0.087065530 -0.002049808 6 6 -0.072065226 -0.049373850 0.002029057 7 1 0.004389369 -0.003153793 -0.000087609 8 1 -0.003983000 -0.001327522 0.000123427 9 1 -0.000811729 0.004097362 -0.000087603 10 1 0.004983774 -0.002185455 0.000108033 11 1 0.009771410 -0.011161823 -0.015006890 12 1 0.014533323 -0.002874815 0.015024343 13 1 0.011392696 -0.001747066 -0.014226543 14 1 0.007197631 -0.008983261 0.014241041 ------------------------------------------------------------------- Cartesian Forces: Max 0.087065530 RMS 0.023733544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083549741 RMS 0.013655463 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 6 ITU= 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99940. Iteration 1 RMS(Cart)= 0.04843517 RMS(Int)= 0.00148832 Iteration 2 RMS(Cart)= 0.00163500 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58089 -0.03040 -0.04488 0.00000 -0.04488 2.53601 R2 2.75300 0.01765 0.04740 0.00000 0.04740 2.80040 R3 2.08718 0.00014 -0.00638 0.00000 -0.00638 2.08079 R4 2.77498 -0.00462 -0.03878 0.00000 -0.03878 2.73620 R5 2.06965 -0.00101 0.00902 0.00000 0.00902 2.07867 R6 2.58125 -0.03063 -0.04524 0.00000 -0.04524 2.53601 R7 2.06955 -0.00098 0.00911 0.00000 0.00911 2.07867 R8 2.75305 0.01766 0.04734 0.00000 0.04734 2.80040 R9 2.08696 0.00020 -0.00617 0.00000 -0.00617 2.08079 R10 2.69270 0.08355 0.18260 0.00000 0.18260 2.87530 R11 2.20954 -0.02075 -0.08308 0.00000 -0.08308 2.12646 R12 2.20493 -0.01814 -0.07787 0.00000 -0.07787 2.12706 R13 2.20954 -0.02075 -0.08308 0.00000 -0.08308 2.12646 R14 2.20494 -0.01814 -0.07788 0.00000 -0.07788 2.12706 A1 2.21504 -0.01326 -0.06165 0.00000 -0.06165 2.15339 A2 2.11404 0.00099 0.00443 0.00000 0.00443 2.11847 A3 1.95410 0.01227 0.05722 0.00000 0.05722 2.01132 A4 2.04153 0.02062 0.06480 0.00000 0.06480 2.10633 A5 2.18932 -0.01453 -0.06241 0.00000 -0.06241 2.12690 A6 2.05233 -0.00610 -0.00238 0.00000 -0.00238 2.04995 A7 2.04164 0.02061 0.06470 0.00000 0.06470 2.10633 A8 2.05251 -0.00611 -0.00256 0.00000 -0.00256 2.04995 A9 2.18904 -0.01451 -0.06214 0.00000 -0.06214 2.12690 A10 2.21490 -0.01320 -0.06151 0.00000 -0.06151 2.15339 A11 2.11434 0.00092 0.00413 0.00000 0.00413 2.11847 A12 1.95394 0.01227 0.05737 0.00000 0.05737 2.01132 A13 2.02656 -0.00736 -0.00327 0.00000 -0.00327 2.02329 A14 1.91016 -0.00036 -0.02215 0.00000 -0.02215 1.88801 A15 1.88198 0.00071 0.00155 0.00000 0.00155 1.88353 A16 1.92271 0.00424 -0.02036 0.00000 -0.02036 1.90234 A17 1.91505 0.00427 -0.01209 0.00000 -0.01209 1.90296 A18 1.79242 -0.00074 0.06427 0.00000 0.06427 1.85670 A19 2.02667 -0.00741 -0.00338 0.00000 -0.00338 2.02329 A20 1.91013 -0.00035 -0.02212 0.00000 -0.02212 1.88801 A21 1.88194 0.00073 0.00159 0.00000 0.00159 1.88353 A22 1.92267 0.00426 -0.02033 0.00000 -0.02033 1.90234 A23 1.91504 0.00428 -0.01208 0.00000 -0.01208 1.90296 A24 1.79242 -0.00075 0.06428 0.00000 0.06428 1.85670 D1 0.00161 -0.00006 -0.00348 0.00000 -0.00348 -0.00187 D2 -3.14000 -0.00021 -0.00412 0.00000 -0.00412 3.13906 D3 -3.13897 0.00015 -0.00153 0.00000 -0.00153 -3.14050 D4 0.00261 0.00000 -0.00217 0.00000 -0.00217 0.00043 D5 -0.00727 0.00074 0.02772 0.00000 0.02772 0.02045 D6 2.18243 0.00045 -0.02012 0.00000 -0.02012 2.16232 D7 -2.16343 -0.00022 0.04472 0.00000 0.04473 -2.11870 D8 3.13339 0.00054 0.02586 0.00000 0.02586 -3.12394 D9 -0.96009 0.00025 -0.02198 0.00000 -0.02198 -0.98207 D10 0.97723 -0.00043 0.04286 0.00000 0.04286 1.02009 D11 0.00148 -0.00019 -0.00988 0.00000 -0.00988 -0.00840 D12 -3.13920 -0.00008 -0.01017 0.00000 -0.01017 3.13381 D13 -3.14010 -0.00005 -0.00927 0.00000 -0.00927 3.13382 D14 0.00240 0.00006 -0.00955 0.00000 -0.00955 -0.00715 D15 0.00141 -0.00006 -0.00329 0.00000 -0.00329 -0.00188 D16 -3.13858 0.00014 -0.00193 0.00000 -0.00193 -3.14051 D17 -3.14117 -0.00018 -0.00295 0.00000 -0.00295 3.13906 D18 0.00203 0.00002 -0.00159 0.00000 -0.00159 0.00043 D19 -0.00707 0.00074 0.02753 0.00000 0.02753 0.02046 D20 2.18262 0.00045 -0.02029 0.00000 -0.02029 2.16233 D21 -2.16320 -0.00024 0.04450 0.00000 0.04450 -2.11870 D22 3.13304 0.00055 0.02621 0.00000 0.02622 -3.12393 D23 -0.96045 0.00026 -0.02161 0.00000 -0.02161 -0.98206 D24 0.97691 -0.00043 0.04319 0.00000 0.04319 1.02010 D25 0.00916 -0.00094 -0.03737 0.00000 -0.03737 -0.02821 D26 -2.17415 0.00176 0.01165 0.00000 0.01165 -2.16251 D27 2.14802 -0.00197 -0.04736 0.00000 -0.04736 2.10067 D28 -2.17414 0.00175 0.01163 0.00000 0.01163 -2.16251 D29 1.92572 0.00445 0.06065 0.00000 0.06065 1.98638 D30 -0.03528 0.00072 0.00165 0.00000 0.00165 -0.03363 D31 2.14801 -0.00197 -0.04734 0.00000 -0.04734 2.10067 D32 -0.03531 0.00073 0.00168 0.00000 0.00168 -0.03363 D33 -1.99632 -0.00300 -0.05733 0.00000 -0.05733 -2.05364 Item Value Threshold Converged? Maximum Force 0.083550 0.000450 NO RMS Force 0.013655 0.000300 NO Maximum Displacement 0.169634 0.001800 NO RMS Displacement 0.048602 0.001200 NO Predicted change in Energy=-6.448610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748128 0.404951 -0.005929 2 6 0 0.593776 0.420919 -0.005095 3 6 0 1.317784 1.674797 0.005535 4 6 0 0.660785 2.844975 0.005063 5 6 0 -0.817324 2.950136 -0.008374 6 6 0 -1.578138 1.632545 0.005991 7 1 0 -1.310249 -0.541838 -0.012940 8 1 0 1.185518 -0.506312 -0.011755 9 1 0 2.416649 1.625837 0.013305 10 1 0 1.199763 3.805127 0.012065 11 1 0 -1.133516 3.565370 0.879178 12 1 0 -2.268170 1.598326 -0.882223 13 1 0 -2.234725 1.597776 0.919580 14 1 0 -1.114544 3.535652 -0.922590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341999 0.000000 3 C 2.425002 1.447933 0.000000 4 C 2.817600 2.425002 1.342000 0.000000 5 C 2.546126 2.896230 2.487040 1.481905 0.000000 6 C 1.481905 2.487040 2.896231 2.546127 1.521543 7 H 1.101108 2.133606 3.438077 3.918647 3.526596 8 H 2.137620 1.099982 2.185185 3.392160 3.994799 9 H 3.392159 2.185185 1.099982 2.137622 3.494684 10 H 3.918647 3.438077 2.133606 1.101108 2.190905 11 H 3.304570 3.695003 3.216581 2.121925 1.125273 12 H 2.121924 3.216578 3.695001 3.304570 2.167016 13 H 2.118813 3.200068 3.669023 3.282655 2.167718 14 H 3.282654 3.669021 3.200065 2.118812 1.125593 6 7 8 9 10 6 C 0.000000 7 H 2.190905 0.000000 8 H 3.494684 2.496019 0.000000 9 H 3.994799 4.311528 2.462189 0.000000 10 H 3.526597 5.019650 4.311529 2.496021 0.000000 11 H 2.167016 4.206693 4.769725 4.137052 2.500712 12 H 1.125273 2.500714 4.137049 4.769723 4.206695 13 H 1.125593 2.510418 4.122212 4.738924 4.182306 14 H 2.167718 4.182307 4.738922 4.122211 2.510421 11 12 13 14 11 H 0.000000 12 H 2.873888 0.000000 13 H 2.255154 1.802113 0.000000 14 H 1.802113 2.255153 2.898923 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125059 -1.408797 -0.002772 2 6 0 1.279161 -0.723955 -0.003917 3 6 0 1.279160 0.723957 0.003915 4 6 0 0.125056 1.408798 0.002775 5 6 0 -1.207577 0.760721 -0.008653 6 6 0 -1.207575 -0.760724 0.008652 7 1 0 0.111699 -2.509813 -0.007648 8 1 0 2.255264 -1.231050 -0.010151 9 1 0 2.255262 1.231054 0.010151 10 1 0 0.111693 2.509814 0.007657 11 1 0 -1.788541 1.137116 0.878503 12 1 0 -1.788535 -1.137120 -0.878506 13 1 0 -1.758274 -1.117390 0.923245 14 1 0 -1.758273 1.117386 -0.923248 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1437304 5.0133085 2.6252618 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5816995774 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000571 -0.000004 0.000236 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279561802371E-01 A.U. after 4 cycles NFock= 3 Conv=0.55D-08 -V/T= 1.0014 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 -0.000059872 0.000109751 -0.000146790 2 6 0.000004883 -0.000016265 0.000070811 3 6 0.000015891 0.000005107 -0.000070498 4 6 -0.000124366 -0.000004281 0.000146536 5 6 0.000149833 0.000019245 -0.000259647 6 6 0.000058066 -0.000139256 0.000259789 7 1 -0.000000386 0.000003478 -0.000017069 8 1 0.000002527 0.000004100 -0.000015589 9 1 -0.000002331 -0.000004147 0.000015465 10 1 -0.000003254 -0.000001442 0.000016990 11 1 0.000050745 -0.000001219 0.000016039 12 1 0.000026415 -0.000043348 -0.000015974 13 1 -0.000044517 0.000059340 -0.000008308 14 1 -0.000073634 0.000008936 0.000008245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259789 RMS 0.000082103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110419 RMS 0.000031501 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00052 0.00453 0.00550 0.01138 0.01984 Eigenvalues --- 0.02242 0.03005 0.03157 0.04128 0.04171 Eigenvalues --- 0.04325 0.09442 0.10294 0.10966 0.11460 Eigenvalues --- 0.11509 0.11608 0.12292 0.13600 0.18895 Eigenvalues --- 0.19232 0.21395 0.33699 0.35547 0.35940 Eigenvalues --- 0.36666 0.36941 0.39923 0.40673 0.43485 Eigenvalues --- 0.43499 0.54407 0.58365 0.61522 0.67011 Eigenvalues --- 0.80842 RFO step: Lambda=-5.28480833D-04 EMin=-5.20335858D-04 I= 1 Eig= -5.20D-04 Dot1= -2.39D-05 I= 1 Stepn= -3.66D-01 RXN= 3.66D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.39D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.66D-01 in eigenvector direction(s). Step.Grad= -1.37D-07. Quartic linear search produced a step of -0.00568. Iteration 1 RMS(Cart)= 0.04423361 RMS(Int)= 0.00092742 Iteration 2 RMS(Cart)= 0.00120317 RMS(Int)= 0.00034006 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00034006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53601 0.00000 0.00000 -0.00195 -0.00178 2.53423 R2 2.80040 -0.00011 0.00000 0.00451 0.00436 2.80476 R3 2.08079 0.00000 0.00000 -0.00032 -0.00032 2.08047 R4 2.73620 0.00000 0.00000 0.00085 0.00117 2.73737 R5 2.07867 0.00000 0.00000 0.00009 0.00009 2.07875 R6 2.53601 0.00000 0.00000 -0.00197 -0.00181 2.53421 R7 2.07867 0.00000 0.00000 0.00009 0.00009 2.07876 R8 2.80040 -0.00011 0.00000 0.00451 0.00436 2.80476 R9 2.08079 0.00000 0.00000 -0.00031 -0.00031 2.08048 R10 2.87530 0.00003 0.00000 -0.00636 -0.00668 2.86862 R11 2.12646 0.00000 0.00000 0.00103 0.00103 2.12749 R12 2.12706 0.00002 0.00000 0.00010 0.00010 2.12716 R13 2.12646 0.00000 0.00000 0.00103 0.00103 2.12749 R14 2.12706 0.00002 0.00000 0.00010 0.00010 2.12716 A1 2.15339 0.00001 0.00000 -0.00149 -0.00229 2.15110 A2 2.11847 0.00000 0.00000 0.00077 0.00116 2.11963 A3 2.01132 -0.00001 0.00000 0.00070 0.00109 2.01241 A4 2.10633 -0.00001 0.00000 0.00032 -0.00001 2.10632 A5 2.12690 0.00001 0.00000 -0.00046 -0.00030 2.12660 A6 2.04995 0.00000 0.00000 0.00014 0.00030 2.05025 A7 2.10633 -0.00001 0.00000 0.00032 -0.00001 2.10632 A8 2.04995 0.00000 0.00000 0.00014 0.00030 2.05025 A9 2.12690 0.00001 0.00000 -0.00045 -0.00030 2.12661 A10 2.15339 0.00001 0.00000 -0.00148 -0.00228 2.15111 A11 2.11847 0.00000 0.00000 0.00076 0.00116 2.11963 A12 2.01132 -0.00001 0.00000 0.00070 0.00109 2.01241 A13 2.02329 0.00000 0.00000 -0.00016 -0.00160 2.02169 A14 1.88801 -0.00005 0.00000 -0.01223 -0.01180 1.87621 A15 1.88353 0.00006 0.00000 0.00702 0.00744 1.89097 A16 1.90234 0.00000 0.00000 -0.00264 -0.00230 1.90004 A17 1.90296 -0.00001 0.00000 0.00570 0.00607 1.90903 A18 1.85670 0.00000 0.00000 0.00254 0.00240 1.85909 A19 2.02329 0.00000 0.00000 -0.00016 -0.00160 2.02169 A20 1.88801 -0.00005 0.00000 -0.01222 -0.01179 1.87622 A21 1.88353 0.00006 0.00000 0.00702 0.00743 1.89096 A22 1.90234 0.00000 0.00000 -0.00264 -0.00230 1.90004 A23 1.90296 -0.00001 0.00000 0.00570 0.00607 1.90903 A24 1.85670 0.00000 0.00000 0.00254 0.00240 1.85909 D1 -0.00187 -0.00001 0.00000 -0.00799 -0.00795 -0.00983 D2 3.13906 -0.00001 0.00000 -0.00299 -0.00293 3.13614 D3 -3.14050 0.00001 0.00000 -0.00092 -0.00090 -3.14141 D4 0.00043 0.00001 0.00000 0.00409 0.00412 0.00456 D5 0.02045 0.00006 0.00000 0.08006 0.08003 0.10048 D6 2.16232 0.00002 0.00000 0.06685 0.06675 2.22906 D7 -2.11870 0.00003 0.00000 0.06721 0.06730 -2.05140 D8 -3.12394 0.00004 0.00000 0.07338 0.07338 -3.05056 D9 -0.98207 0.00000 0.00000 0.06017 0.06010 -0.92198 D10 1.02009 0.00001 0.00000 0.06053 0.06065 1.08074 D11 -0.00840 -0.00001 0.00000 -0.03191 -0.03183 -0.04023 D12 3.13381 -0.00001 0.00000 -0.03673 -0.03667 3.09714 D13 3.13382 -0.00001 0.00000 -0.03670 -0.03664 3.09717 D14 -0.00715 -0.00002 0.00000 -0.04152 -0.04148 -0.04864 D15 -0.00188 -0.00001 0.00000 -0.00790 -0.00786 -0.00974 D16 -3.14051 0.00001 0.00000 -0.00088 -0.00087 -3.14138 D17 3.13906 -0.00001 0.00000 -0.00287 -0.00281 3.13626 D18 0.00043 0.00001 0.00000 0.00415 0.00418 0.00462 D19 0.02046 0.00006 0.00000 0.07997 0.07994 0.10040 D20 2.16233 0.00002 0.00000 0.06675 0.06665 2.22897 D21 -2.11870 0.00003 0.00000 0.06711 0.06720 -2.05149 D22 -3.12393 0.00004 0.00000 0.07335 0.07334 -3.05058 D23 -0.98206 0.00000 0.00000 0.06013 0.06005 -0.92201 D24 1.02010 0.00001 0.00000 0.06048 0.06061 1.08071 D25 -0.02821 -0.00008 0.00000 -0.11003 -0.10999 -0.13820 D26 -2.16251 -0.00002 0.00000 -0.09168 -0.09155 -2.25406 D27 2.10067 -0.00001 0.00000 -0.09639 -0.09648 2.00419 D28 -2.16251 -0.00002 0.00000 -0.09167 -0.09154 -2.25405 D29 1.98638 0.00004 0.00000 -0.07332 -0.07310 1.91327 D30 -0.03363 0.00005 0.00000 -0.07803 -0.07803 -0.11166 D31 2.10067 -0.00001 0.00000 -0.09638 -0.09647 2.00420 D32 -0.03363 0.00005 0.00000 -0.07803 -0.07803 -0.11166 D33 -2.05364 0.00006 0.00000 -0.08274 -0.08296 -2.13660 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.123914 0.001800 NO RMS Displacement 0.044250 0.001200 NO Predicted change in Energy=-5.884793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748321 0.405284 -0.024357 2 6 0 0.592635 0.421669 -0.023988 3 6 0 1.316545 1.675429 0.024431 4 6 0 0.660383 2.844979 0.023439 5 6 0 -0.818973 2.948052 -0.038031 6 6 0 -1.577188 1.635029 0.035645 7 1 0 -1.311157 -0.540210 -0.060694 8 1 0 1.184414 -0.504750 -0.064076 9 1 0 2.414691 1.626047 0.065705 10 1 0 1.197858 3.805123 0.059734 11 1 0 -1.148100 3.606729 0.813605 12 1 0 -2.311385 1.590337 -0.816659 13 1 0 -2.184484 1.607053 0.983001 14 1 0 -1.097436 3.487491 -0.985943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341056 0.000000 3 C 2.424731 1.448553 0.000000 4 C 2.817595 2.424721 1.341044 0.000000 5 C 2.543785 2.894036 2.486746 1.484215 0.000000 6 C 1.484215 2.486751 2.894037 2.543787 1.518008 7 H 1.100938 2.133303 3.438186 3.918361 3.522886 8 H 2.136634 1.100028 2.185971 3.391601 3.992001 9 H 3.391610 2.185969 1.100030 2.136629 3.495002 10 H 3.918365 3.438178 2.133291 1.100942 2.193567 11 H 3.333355 3.725095 3.229116 2.115475 1.125818 12 H 2.115481 3.229155 3.725125 3.333361 2.162625 13 H 2.126402 3.183010 3.630529 3.247535 2.169194 14 H 3.247541 3.630559 3.183038 2.126405 1.125644 6 7 8 9 10 6 C 0.000000 7 H 2.193563 0.000000 8 H 3.495003 2.495826 0.000000 9 H 3.992003 4.311681 2.463883 0.000000 10 H 3.522892 5.019121 4.311672 2.495815 0.000000 11 H 2.162624 4.241237 4.807828 4.144386 2.472084 12 H 1.125817 2.472078 4.144440 4.807873 4.241242 13 H 1.125644 2.542192 4.111637 4.689798 4.138136 14 H 2.169197 4.138132 4.689847 4.111688 2.542185 11 12 13 14 11 H 0.000000 12 H 2.841977 0.000000 13 H 2.258648 1.804206 0.000000 14 H 1.804206 2.258655 2.931631 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125129 -1.408763 -0.010959 2 6 0 1.278234 -0.724121 -0.017547 3 6 0 1.278299 0.724006 0.017553 4 6 0 0.125266 1.408747 0.010920 5 6 0 -1.207461 0.757794 -0.043802 6 6 0 -1.207533 -0.757683 0.043817 7 1 0 0.110431 -2.509291 -0.037165 8 1 0 2.253920 -1.230880 -0.053532 9 1 0 2.254033 1.230672 0.053610 10 1 0 0.110676 2.509281 0.037101 11 1 0 -1.821348 1.171479 0.804415 12 1 0 -1.821505 -1.171309 -0.804367 13 1 0 -1.718935 -1.076830 0.994442 14 1 0 -1.718880 1.076996 -0.994399 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1462526 5.0143563 2.6285524 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5992603805 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002234 -0.000001 0.000024 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279894350818E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0014 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 -0.001780924 0.001309009 0.001159633 2 6 0.001340988 0.000122126 -0.000419581 3 6 0.000571296 -0.001237282 0.000423106 4 6 -0.002028482 0.000903093 -0.001158075 5 6 0.002721039 0.002103597 0.002300723 6 6 -0.000458818 -0.003408919 -0.002302103 7 1 -0.000078605 0.000061515 0.000079431 8 1 0.000099278 0.000063450 0.000083643 9 1 -0.000005972 -0.000117528 -0.000086614 10 1 -0.000094212 0.000036341 -0.000080007 11 1 -0.000851886 0.000287196 -0.000478431 12 1 -0.000674786 0.000594520 0.000477482 13 1 0.000631386 -0.000340001 -0.000156860 14 1 0.000609697 -0.000377119 0.000157652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003408919 RMS 0.001133966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002133549 RMS 0.000480089 Search for a local minimum. Step number 11 out of a maximum of 81 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 2 3 4 5 7 8 9 6 10 11 ITU= 0 0 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00550 0.01034 0.01815 0.02242 Eigenvalues --- 0.02899 0.03005 0.04127 0.04171 0.04290 Eigenvalues --- 0.05108 0.09858 0.10727 0.10964 0.11472 Eigenvalues --- 0.11508 0.11608 0.12245 0.13599 0.18939 Eigenvalues --- 0.19231 0.21340 0.34262 0.35543 0.36046 Eigenvalues --- 0.36680 0.36941 0.40656 0.40673 0.43485 Eigenvalues --- 0.48215 0.54866 0.58328 0.61535 0.67006 Eigenvalues --- 0.83368 Eigenvalue 1 is 1.70D-05 Eigenvector: D25 D27 D31 D33 D26 1 -0.26703 -0.26270 -0.26269 -0.25835 -0.25637 D28 D32 D30 D29 D5 1 -0.25636 -0.25202 -0.25202 -0.24569 0.19401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.52846725D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.08416 0.91584 Iteration 1 RMS(Cart)= 0.01490700 RMS(Int)= 0.00033160 Iteration 2 RMS(Cart)= 0.00015298 RMS(Int)= 0.00029795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53423 0.00127 0.00163 0.00053 0.00202 2.53625 R2 2.80476 -0.00141 -0.00400 0.00044 -0.00343 2.80133 R3 2.08047 -0.00002 0.00029 -0.00009 0.00020 2.08067 R4 2.73737 -0.00034 -0.00107 0.00133 -0.00003 2.73734 R5 2.07875 0.00000 -0.00008 -0.00003 -0.00011 2.07865 R6 2.53421 0.00128 0.00165 0.00052 0.00203 2.53624 R7 2.07876 0.00000 -0.00008 -0.00003 -0.00011 2.07865 R8 2.80476 -0.00141 -0.00400 0.00044 -0.00343 2.80133 R9 2.08048 -0.00002 0.00029 -0.00009 0.00020 2.08067 R10 2.86862 0.00213 0.00612 -0.00115 0.00525 2.87387 R11 2.12749 0.00006 -0.00094 0.00052 -0.00043 2.12706 R12 2.12716 -0.00046 -0.00009 0.00090 0.00081 2.12797 R13 2.12749 0.00005 -0.00094 0.00052 -0.00042 2.12706 R14 2.12716 -0.00046 -0.00009 0.00090 0.00081 2.12797 A1 2.15110 0.00015 0.00210 -0.00198 0.00081 2.15192 A2 2.11963 0.00003 -0.00107 0.00115 -0.00026 2.11937 A3 2.01241 -0.00018 -0.00100 0.00075 -0.00060 2.01181 A4 2.10632 -0.00008 0.00001 -0.00111 -0.00082 2.10550 A5 2.12660 0.00016 0.00028 0.00073 0.00087 2.12747 A6 2.05025 -0.00008 -0.00028 0.00037 -0.00004 2.05021 A7 2.10632 -0.00008 0.00001 -0.00111 -0.00082 2.10551 A8 2.05025 -0.00008 -0.00027 0.00037 -0.00004 2.05021 A9 2.12661 0.00016 0.00027 0.00073 0.00086 2.12747 A10 2.15111 0.00015 0.00209 -0.00198 0.00081 2.15192 A11 2.11963 0.00003 -0.00106 0.00115 -0.00025 2.11938 A12 2.01241 -0.00018 -0.00100 0.00074 -0.00060 2.01181 A13 2.02169 -0.00004 0.00147 -0.00428 -0.00156 2.02013 A14 1.87621 0.00058 0.01080 -0.00018 0.01026 1.88647 A15 1.89097 -0.00035 -0.00681 0.00198 -0.00522 1.88575 A16 1.90004 -0.00003 0.00211 -0.00219 -0.00038 1.89966 A17 1.90903 -0.00005 -0.00556 0.00380 -0.00211 1.90692 A18 1.85909 -0.00011 -0.00220 0.00123 -0.00083 1.85827 A19 2.02169 -0.00003 0.00147 -0.00428 -0.00156 2.02013 A20 1.87622 0.00058 0.01080 -0.00018 0.01025 1.88647 A21 1.89096 -0.00035 -0.00681 0.00198 -0.00521 1.88575 A22 1.90004 -0.00003 0.00211 -0.00219 -0.00038 1.89966 A23 1.90903 -0.00005 -0.00556 0.00379 -0.00210 1.90692 A24 1.85909 -0.00011 -0.00220 0.00123 -0.00082 1.85827 D1 -0.00983 0.00009 0.00728 -0.00882 -0.00159 -0.01141 D2 3.13614 0.00009 0.00268 -0.00692 -0.00430 3.13183 D3 -3.14141 -0.00006 0.00083 0.00185 0.00267 -3.13874 D4 0.00456 -0.00006 -0.00377 0.00376 -0.00005 0.00451 D5 0.10048 -0.00049 -0.07329 0.09083 0.01758 0.11807 D6 2.22906 -0.00011 -0.06113 0.08497 0.02394 2.25301 D7 -2.05140 -0.00012 -0.06164 0.08731 0.02558 -2.02582 D8 -3.05056 -0.00034 -0.06720 0.08076 0.01357 -3.03699 D9 -0.92198 0.00004 -0.05504 0.07490 0.01993 -0.90205 D10 1.08074 0.00003 -0.05555 0.07723 0.02156 1.10231 D11 -0.04023 0.00009 0.02915 -0.03643 -0.00736 -0.04760 D12 3.09714 0.00009 0.03359 -0.03827 -0.00475 3.09239 D13 3.09717 0.00009 0.03356 -0.03826 -0.00476 3.09241 D14 -0.04864 0.00009 0.03799 -0.04010 -0.00215 -0.05078 D15 -0.00974 0.00009 0.00720 -0.00879 -0.00164 -0.01138 D16 -3.14138 -0.00006 0.00080 0.00186 0.00265 -3.13873 D17 3.13626 0.00009 0.00257 -0.00687 -0.00437 3.13189 D18 0.00462 -0.00006 -0.00383 0.00378 -0.00008 0.00454 D19 0.10040 -0.00049 -0.07321 0.09080 0.01763 0.11803 D20 2.22897 -0.00011 -0.06104 0.08493 0.02400 2.25297 D21 -2.05149 -0.00011 -0.06155 0.08727 0.02563 -2.02586 D22 -3.05058 -0.00034 -0.06717 0.08075 0.01359 -3.03700 D23 -0.92201 0.00004 -0.05500 0.07488 0.01995 -0.90206 D24 1.08071 0.00003 -0.05551 0.07722 0.02159 1.10230 D25 -0.13820 0.00062 0.10074 -0.12498 -0.02429 -0.16249 D26 -2.25406 -0.00009 0.08385 -0.12009 -0.03635 -2.29041 D27 2.00419 0.00008 0.08836 -0.12244 -0.03400 1.97019 D28 -2.25405 -0.00009 0.08384 -0.12009 -0.03636 -2.29041 D29 1.91327 -0.00080 0.06695 -0.11519 -0.04843 1.86485 D30 -0.11166 -0.00063 0.07146 -0.11754 -0.04607 -0.15773 D31 2.00420 0.00008 0.08835 -0.12243 -0.03400 1.97019 D32 -0.11166 -0.00063 0.07146 -0.11754 -0.04607 -0.15773 D33 -2.13660 -0.00045 0.07597 -0.11989 -0.04372 -2.18032 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.042822 0.001800 NO RMS Displacement 0.014916 0.001200 NO Predicted change in Energy=-5.586288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748916 0.406173 -0.031548 2 6 0 0.593119 0.421652 -0.029898 3 6 0 1.316795 1.675017 0.030337 4 6 0 0.659309 2.845057 0.030656 5 6 0 -0.817639 2.948596 -0.042937 6 6 0 -1.576996 1.633607 0.040553 7 1 0 -1.312168 -0.538930 -0.074295 8 1 0 1.185083 -0.504344 -0.075180 9 1 0 2.414661 1.625269 0.076767 10 1 0 1.196224 3.805368 0.073379 11 1 0 -1.162772 3.621264 0.790945 12 1 0 -2.331308 1.595784 -0.794037 13 1 0 -2.162666 1.603302 1.001859 14 1 0 -1.083243 3.470447 -1.004792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342125 0.000000 3 C 2.425068 1.448537 0.000000 4 C 2.816935 2.425065 1.342118 0.000000 5 C 2.543378 2.894108 2.486601 1.482401 0.000000 6 C 1.482400 2.486604 2.894105 2.543377 1.520786 7 H 1.101045 2.134200 3.438598 3.917793 3.522554 8 H 2.138059 1.099972 2.185886 3.392068 3.991833 9 H 3.392071 2.185883 1.099973 2.138052 3.494751 10 H 3.917793 3.438595 2.134194 1.101045 2.191628 11 H 3.344336 3.740917 3.242631 2.121442 1.125593 12 H 2.121445 3.242648 3.740926 3.344337 2.164589 13 H 2.121259 3.170990 3.613260 3.232450 2.170372 14 H 3.232453 3.613276 3.171001 2.121262 1.126072 6 7 8 9 10 6 C 0.000000 7 H 2.191630 0.000000 8 H 3.494754 2.497491 0.000000 9 H 3.991830 4.312289 2.463778 0.000000 10 H 3.522552 5.018642 4.312286 2.497484 0.000000 11 H 2.164590 4.251844 4.825271 4.158374 2.472582 12 H 1.125592 2.472585 4.158400 4.825286 4.251842 13 H 1.126072 2.543740 4.099952 4.669925 4.122295 14 H 2.170373 4.122298 4.669951 4.099974 2.543737 11 12 13 14 11 H 0.000000 12 H 2.824928 0.000000 13 H 2.261956 1.803813 0.000000 14 H 1.803813 2.261956 2.945850 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124148 -1.408398 -0.014180 2 6 0 1.278613 -0.723957 -0.021416 3 6 0 1.278616 0.723947 0.021417 4 6 0 0.124164 1.408394 0.014163 5 6 0 -1.206691 0.758695 -0.050866 6 6 0 -1.206698 -0.758684 0.050873 7 1 0 0.108938 -2.508942 -0.043689 8 1 0 2.254265 -1.230378 -0.061168 9 1 0 2.254271 1.230359 0.061206 10 1 0 0.108961 2.508939 0.043666 11 1 0 -1.841464 1.178645 0.778388 12 1 0 -1.841494 -1.178626 -0.778368 13 1 0 -1.698188 -1.066205 1.016226 14 1 0 -1.698199 1.066222 -1.016208 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1452680 5.0140749 2.6290332 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5945520010 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000529 0.000001 -0.000021 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279101796979E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0014 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 -0.000105861 0.000159382 0.000447130 2 6 0.000055648 0.000310486 -0.000128899 3 6 -0.000236369 -0.000212215 0.000130116 4 6 -0.000195398 0.000020392 -0.000445479 5 6 0.000431228 0.000549481 0.001010666 6 6 -0.000259374 -0.000648764 -0.001011947 7 1 0.000058389 -0.000001010 0.000000694 8 1 -0.000016665 0.000047731 0.000026387 9 1 -0.000049386 -0.000009493 -0.000028010 10 1 0.000030225 -0.000049741 -0.000000908 11 1 -0.000309676 0.000013265 -0.000435669 12 1 -0.000166703 0.000261743 0.000435411 13 1 0.000428824 -0.000139682 -0.000228611 14 1 0.000335118 -0.000301575 0.000229119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011947 RMS 0.000338962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414507 RMS 0.000152107 Search for a local minimum. Step number 12 out of a maximum of 81 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 7 8 6 10 11 12 DE= -7.93D-05 DEPred=-5.59D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.4641D-01 4.2139D-01 Trust test= 1.42D+00 RLast= 1.40D-01 DXMaxT set to 2.46D-01 ITU= 1 0 0 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- -0.00463 0.00550 0.00993 0.01447 0.02042 Eigenvalues --- 0.02242 0.03005 0.03062 0.04127 0.04171 Eigenvalues --- 0.04279 0.05137 0.09814 0.10556 0.10964 Eigenvalues --- 0.11470 0.11507 0.11608 0.12249 0.13598 Eigenvalues --- 0.19231 0.21313 0.21889 0.35541 0.35812 Eigenvalues --- 0.36650 0.36941 0.40470 0.40673 0.43485 Eigenvalues --- 0.45945 0.54752 0.58310 0.61322 0.67004 Eigenvalues --- 0.71440 Use linear search instead of GDIIS. RFO step: Lambda=-4.75294972D-03 EMin=-4.63284934D-03 I= 1 Eig= -4.63D-03 Dot1= 4.50D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.50D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.40D-05. Quartic linear search produced a step of 0.92880. Iteration 1 RMS(Cart)= 0.08685807 RMS(Int)= 0.00417643 Iteration 2 RMS(Cart)= 0.00439076 RMS(Int)= 0.00141847 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00141844 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53625 -0.00012 0.00188 -0.05903 -0.05640 2.47985 R2 2.80133 -0.00030 -0.00318 0.00699 0.00340 2.80473 R3 2.08067 -0.00003 0.00019 -0.00182 -0.00163 2.07904 R4 2.73734 -0.00033 -0.00003 -0.03911 -0.03791 2.69943 R5 2.07865 -0.00005 -0.00010 0.00569 0.00559 2.08424 R6 2.53624 -0.00012 0.00188 -0.05836 -0.05572 2.48052 R7 2.07865 -0.00005 -0.00010 0.00571 0.00561 2.08426 R8 2.80133 -0.00030 -0.00318 0.00692 0.00333 2.80466 R9 2.08067 -0.00003 0.00018 -0.00171 -0.00152 2.07915 R10 2.87387 0.00032 0.00488 0.04307 0.04631 2.92018 R11 2.12706 -0.00022 -0.00039 -0.08029 -0.08068 2.04638 R12 2.12797 -0.00041 0.00075 -0.07586 -0.07511 2.05286 R13 2.12706 -0.00022 -0.00039 -0.08030 -0.08069 2.04637 R14 2.12797 -0.00041 0.00075 -0.07586 -0.07511 2.05286 A1 2.15192 -0.00006 0.00076 -0.04694 -0.04852 2.10340 A2 2.11937 -0.00002 -0.00024 0.02793 0.02885 2.14822 A3 2.01181 0.00008 -0.00055 0.01889 0.01943 2.03124 A4 2.10550 0.00009 -0.00076 0.03793 0.03637 2.14187 A5 2.12747 -0.00003 0.00081 -0.01398 -0.01278 2.11469 A6 2.05021 -0.00006 -0.00004 -0.02396 -0.02361 2.02660 A7 2.10551 0.00009 -0.00076 0.03770 0.03614 2.14165 A8 2.05021 -0.00006 -0.00004 -0.02380 -0.02345 2.02675 A9 2.12747 -0.00003 0.00080 -0.01391 -0.01271 2.11476 A10 2.15192 -0.00007 0.00075 -0.04704 -0.04862 2.10330 A11 2.11938 -0.00002 -0.00023 0.02789 0.02881 2.14819 A12 2.01181 0.00009 -0.00056 0.01903 0.01956 2.03137 A13 2.02013 -0.00001 -0.00145 -0.00304 -0.01008 2.01005 A14 1.88647 0.00024 0.00953 -0.01746 -0.00730 1.87918 A15 1.88575 -0.00015 -0.00484 0.03099 0.02874 1.91450 A16 1.89966 -0.00001 -0.00035 -0.01214 -0.01020 1.88946 A17 1.90692 -0.00003 -0.00196 -0.00347 -0.00483 1.90210 A18 1.85827 -0.00005 -0.00077 0.00599 0.00453 1.86280 A19 2.02013 -0.00001 -0.00145 -0.00308 -0.01011 2.01001 A20 1.88647 0.00024 0.00952 -0.01741 -0.00725 1.87923 A21 1.88575 -0.00015 -0.00484 0.03099 0.02874 1.91449 A22 1.89966 -0.00001 -0.00035 -0.01207 -0.01014 1.88952 A23 1.90692 -0.00003 -0.00195 -0.00350 -0.00485 1.90207 A24 1.85827 -0.00005 -0.00077 0.00595 0.00449 1.86276 D1 -0.01141 0.00004 -0.00147 -0.01493 -0.01720 -0.02861 D2 3.13183 0.00004 -0.00400 -0.00587 -0.01020 3.12163 D3 -3.13874 -0.00002 0.00248 -0.00441 -0.00321 3.14124 D4 0.00451 -0.00002 -0.00004 0.00465 0.00379 0.00830 D5 0.11807 -0.00019 0.01633 0.12770 0.14231 0.26038 D6 2.25301 -0.00002 0.02224 0.09625 0.11689 2.36990 D7 -2.02582 -0.00002 0.02376 0.11015 0.13324 -1.89258 D8 -3.03699 -0.00013 0.01260 0.11789 0.12934 -2.90765 D9 -0.90205 0.00004 0.01851 0.08643 0.10393 -0.79812 D10 1.10231 0.00004 0.02003 0.10033 0.12027 1.22258 D11 -0.04760 0.00003 -0.00684 -0.04908 -0.05589 -0.10349 D12 3.09239 0.00003 -0.00441 -0.05748 -0.06229 3.03010 D13 3.09241 0.00003 -0.00442 -0.05774 -0.06256 3.02986 D14 -0.05078 0.00003 -0.00199 -0.06615 -0.06895 -0.11974 D15 -0.01138 0.00004 -0.00152 -0.01505 -0.01738 -0.02875 D16 -3.13873 -0.00002 0.00246 -0.00425 -0.00307 3.14139 D17 3.13189 0.00004 -0.00406 -0.00626 -0.01066 3.12124 D18 0.00454 -0.00002 -0.00007 0.00454 0.00365 0.00819 D19 0.11803 -0.00019 0.01638 0.12782 0.14246 0.26049 D20 2.25297 -0.00002 0.02229 0.09627 0.11696 2.36993 D21 -2.02586 -0.00002 0.02381 0.11019 0.13333 -1.89253 D22 -3.03700 -0.00013 0.01262 0.11773 0.12920 -2.90780 D23 -0.90206 0.00004 0.01853 0.08618 0.10370 -0.79836 D24 1.10230 0.00003 0.02005 0.10011 0.12007 1.22237 D25 -0.16249 0.00024 -0.02256 -0.17779 -0.20147 -0.36396 D26 -2.29041 -0.00007 -0.03376 -0.14332 -0.17745 -2.46786 D27 1.97019 0.00001 -0.03158 -0.14181 -0.17462 1.79557 D28 -2.29041 -0.00007 -0.03377 -0.14324 -0.17737 -2.46778 D29 1.86485 -0.00037 -0.04498 -0.10877 -0.15335 1.71150 D30 -0.15773 -0.00030 -0.04279 -0.10726 -0.15051 -0.30825 D31 1.97019 0.00001 -0.03158 -0.14176 -0.17457 1.79563 D32 -0.15773 -0.00030 -0.04279 -0.10730 -0.15055 -0.30828 D33 -2.18032 -0.00022 -0.04060 -0.10579 -0.14771 -2.32803 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.301893 0.001800 NO RMS Displacement 0.086856 0.001200 NO Predicted change in Energy=-1.315260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755360 0.392669 -0.067717 2 6 0 0.555307 0.457445 -0.062089 3 6 0 1.266959 1.689739 0.062586 4 6 0 0.667675 2.857575 0.066979 5 6 0 -0.804538 2.949635 -0.096898 6 6 0 -1.571372 1.621757 0.094514 7 1 0 -1.309509 -0.552904 -0.163705 8 1 0 1.172089 -0.451314 -0.163071 9 1 0 2.362280 1.609850 0.164417 10 1 0 1.209567 3.810305 0.162819 11 1 0 -1.172392 3.661839 0.631190 12 1 0 -2.371362 1.583792 -0.634343 13 1 0 -2.040746 1.622855 1.074202 14 1 0 -1.039116 3.355017 -1.077073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312279 0.000000 3 C 2.406064 1.428475 0.000000 4 C 2.849375 2.406223 1.312632 0.000000 5 C 2.557606 2.839260 2.429789 1.484164 0.000000 6 C 1.484201 2.429591 2.839325 2.557604 1.545294 7 H 1.100183 2.123363 3.423279 3.948904 3.539384 8 H 2.106291 1.102933 2.155001 3.355012 3.934195 9 H 3.354862 2.155109 1.102942 2.106656 3.448485 10 H 3.948965 3.423494 2.123709 1.100239 2.205635 11 H 3.368956 3.705904 3.187935 2.085911 1.082896 12 H 2.085978 3.187714 3.705984 3.368995 2.146931 13 H 2.114132 3.064119 3.459589 3.142384 2.158710 14 H 3.142423 3.459522 3.064303 2.114104 1.086326 6 7 8 9 10 6 C 0.000000 7 H 2.205539 0.000000 8 H 3.448268 2.483676 0.000000 9 H 3.934292 4.274015 2.402541 0.000000 10 H 3.539496 5.048758 4.274226 2.484100 0.000000 11 H 2.146891 4.291238 4.800570 4.113690 2.432107 12 H 1.082893 2.431975 4.113368 4.800632 4.291373 13 H 1.086325 2.607882 4.019369 4.496056 4.022448 14 H 2.158726 4.022337 4.495884 4.019502 2.607909 11 12 13 14 11 H 0.000000 12 H 2.712450 0.000000 13 H 2.260034 1.740678 0.000000 14 H 1.740708 2.260117 2.937963 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.424698 0.129728 -0.031228 2 6 0 0.716697 1.234554 -0.044273 3 6 0 -0.709022 1.239087 0.044301 4 6 0 -1.423977 0.138327 0.031300 5 6 0 -0.767660 -1.184757 -0.115120 6 6 0 0.760383 -1.189411 0.115087 7 1 0 2.522716 0.119242 -0.099408 8 1 0 1.200712 2.221569 -0.133671 9 1 0 -1.186927 2.229112 0.133398 10 1 0 -2.522104 0.134621 0.099339 11 1 0 -1.220872 -1.857642 0.602159 12 1 0 1.209543 -1.865023 -0.602173 13 1 0 0.967985 -1.596506 1.100621 14 1 0 -0.977759 -1.590538 -1.100668 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2295860 5.0999483 2.6810594 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4050256976 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708183 0.002756 0.002748 -0.706018 Ang= 89.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.363267522082E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0018 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 -0.039246309 0.003165891 0.003241703 2 6 0.036334048 -0.025001297 -0.003908130 3 6 0.039569967 -0.018467278 0.003948863 4 6 -0.022060597 0.031947572 -0.003299027 5 6 0.003547167 -0.027975088 0.009321370 6 6 0.026007474 0.010908721 -0.009284131 7 1 -0.000641340 0.000165616 0.000158492 8 1 0.001104168 -0.001345710 -0.000133913 9 1 0.001683981 -0.000271323 0.000145776 10 1 -0.000486739 0.000419312 -0.000157383 11 1 -0.011736935 0.018701217 0.019933968 12 1 -0.022036991 0.000801472 -0.019960937 13 1 -0.008753488 -0.001231280 0.024648490 14 1 -0.003284407 0.008182176 -0.024655142 ------------------------------------------------------------------- Cartesian Forces: Max 0.039569967 RMS 0.016813633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046757063 RMS 0.011072608 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 8 6 10 11 13 12 ITU= 0 1 0 0 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98782. Iteration 1 RMS(Cart)= 0.08575309 RMS(Int)= 0.00384774 Iteration 2 RMS(Cart)= 0.00430194 RMS(Int)= 0.00001971 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00001689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47985 0.04676 0.05571 0.00000 0.05571 2.53555 R2 2.80473 0.00872 -0.00336 0.00000 -0.00336 2.80138 R3 2.07904 0.00017 0.00161 0.00000 0.00161 2.08065 R4 2.69943 0.01990 0.03745 0.00000 0.03743 2.73686 R5 2.08424 0.00174 -0.00553 0.00000 -0.00553 2.07871 R6 2.48052 0.04622 0.05504 0.00000 0.05503 2.53555 R7 2.08426 0.00171 -0.00554 0.00000 -0.00554 2.07872 R8 2.80466 0.00877 -0.00329 0.00000 -0.00329 2.80138 R9 2.07915 0.00011 0.00151 0.00000 0.00151 2.08066 R10 2.92018 -0.00550 -0.04575 0.00000 -0.04573 2.87445 R11 2.04638 0.02969 0.07970 0.00000 0.07970 2.12608 R12 2.05286 0.02601 0.07419 0.00000 0.07419 2.12705 R13 2.04637 0.02969 0.07971 0.00000 0.07971 2.12608 R14 2.05286 0.02601 0.07420 0.00000 0.07420 2.12705 A1 2.10340 0.00795 0.04793 0.00000 0.04796 2.15136 A2 2.14822 -0.00330 -0.02850 0.00000 -0.02851 2.11971 A3 2.03124 -0.00463 -0.01919 0.00000 -0.01921 2.01204 A4 2.14187 -0.01171 -0.03593 0.00000 -0.03592 2.10595 A5 2.11469 0.00601 0.01263 0.00000 0.01263 2.12731 A6 2.02660 0.00570 0.02332 0.00000 0.02332 2.04992 A7 2.14165 -0.01165 -0.03570 0.00000 -0.03569 2.10595 A8 2.02675 0.00568 0.02317 0.00000 0.02316 2.04992 A9 2.11476 0.00597 0.01256 0.00000 0.01255 2.12731 A10 2.10330 0.00805 0.04803 0.00000 0.04806 2.15136 A11 2.14819 -0.00336 -0.02846 0.00000 -0.02848 2.11971 A12 2.03137 -0.00467 -0.01932 0.00000 -0.01934 2.01203 A13 2.01005 0.00402 0.00995 0.00000 0.01002 2.02007 A14 1.87918 0.00024 0.00721 0.00000 0.00720 1.88638 A15 1.91450 -0.00264 -0.02839 0.00000 -0.02843 1.88607 A16 1.88946 -0.00209 0.01007 0.00000 0.01005 1.89951 A17 1.90210 -0.00096 0.00477 0.00000 0.00476 1.90686 A18 1.86280 0.00131 -0.00448 0.00000 -0.00447 1.85833 A19 2.01001 0.00397 0.00999 0.00000 0.01006 2.02007 A20 1.87923 0.00025 0.00716 0.00000 0.00715 1.88638 A21 1.91449 -0.00262 -0.02839 0.00000 -0.02842 1.88607 A22 1.88952 -0.00207 0.01002 0.00000 0.00999 1.89951 A23 1.90207 -0.00095 0.00479 0.00000 0.00478 1.90686 A24 1.86276 0.00131 -0.00444 0.00000 -0.00443 1.85833 D1 -0.02861 0.00080 0.01699 0.00000 0.01700 -0.01161 D2 3.12163 0.00104 0.01008 0.00000 0.01008 3.13171 D3 3.14124 0.00011 0.00317 0.00000 0.00319 -3.13876 D4 0.00830 0.00034 -0.00375 0.00000 -0.00374 0.00456 D5 0.26038 -0.00072 -0.14058 0.00000 -0.14056 0.11982 D6 2.36990 -0.00061 -0.11547 0.00000 -0.11545 2.25445 D7 -1.89258 -0.00030 -0.13162 0.00000 -0.13161 -2.02419 D8 -2.90765 -0.00007 -0.12777 0.00000 -0.12775 -3.03540 D9 -0.79812 0.00005 -0.10266 0.00000 -0.10265 -0.90077 D10 1.22258 0.00036 -0.11881 0.00000 -0.11880 1.10377 D11 -0.10349 0.00105 0.05521 0.00000 0.05521 -0.04828 D12 3.03010 0.00083 0.06153 0.00000 0.06154 3.09164 D13 3.02986 0.00083 0.06180 0.00000 0.06180 3.09166 D14 -0.11974 0.00061 0.06812 0.00000 0.06812 -0.05161 D15 -0.02875 0.00082 0.01716 0.00000 0.01717 -0.01158 D16 3.14139 0.00012 0.00303 0.00000 0.00305 -3.13875 D17 3.12124 0.00105 0.01053 0.00000 0.01053 3.13177 D18 0.00819 0.00035 -0.00361 0.00000 -0.00360 0.00459 D19 0.26049 -0.00072 -0.14073 0.00000 -0.14071 0.11979 D20 2.36993 -0.00060 -0.11554 0.00000 -0.11552 2.25441 D21 -1.89253 -0.00030 -0.13171 0.00000 -0.13170 -2.02423 D22 -2.90780 -0.00006 -0.12762 0.00000 -0.12761 -3.03541 D23 -0.79836 0.00006 -0.10243 0.00000 -0.10242 -0.90078 D24 1.22237 0.00036 -0.11861 0.00000 -0.11861 1.10376 D25 -0.36396 0.00133 0.19902 0.00000 0.19904 -0.16492 D26 -2.46786 -0.00008 0.17529 0.00000 0.17529 -2.29257 D27 1.79557 0.00000 0.17249 0.00000 0.17251 1.96808 D28 -2.46778 -0.00008 0.17521 0.00000 0.17522 -2.29256 D29 1.71150 -0.00150 0.15148 0.00000 0.15148 1.86297 D30 -0.30825 -0.00142 0.14868 0.00000 0.14869 -0.15956 D31 1.79563 0.00000 0.17244 0.00000 0.17246 1.96808 D32 -0.30828 -0.00141 0.14871 0.00000 0.14872 -0.15956 D33 -2.32803 -0.00133 0.14591 0.00000 0.14593 -2.18210 Item Value Threshold Converged? Maximum Force 0.046757 0.000450 NO RMS Force 0.011073 0.000300 NO Maximum Displacement 0.298276 0.001800 NO RMS Displacement 0.085797 0.001200 NO Predicted change in Energy=-1.917355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748986 0.405979 -0.031987 2 6 0 0.592674 0.422074 -0.030308 3 6 0 1.316207 1.675190 0.030748 4 6 0 0.659441 2.845217 0.031097 5 6 0 -0.817485 2.948644 -0.043581 6 6 0 -1.576961 1.633450 0.041197 7 1 0 -1.312113 -0.539157 -0.075386 8 1 0 1.184939 -0.503738 -0.076280 9 1 0 2.414064 1.625089 0.077864 10 1 0 1.196448 3.805436 0.074471 11 1 0 -1.162927 3.621857 0.789031 12 1 0 -2.331900 1.595620 -0.792124 13 1 0 -2.161212 1.603524 1.002812 14 1 0 -1.082707 3.469076 -1.005744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341757 0.000000 3 C 2.424841 1.448284 0.000000 4 C 2.817362 2.424840 1.341755 0.000000 5 C 2.543615 2.893490 2.485932 1.482425 0.000000 6 C 1.482426 2.485933 2.893488 2.543614 1.521094 7 H 1.101035 2.134059 3.438410 3.918207 3.522844 8 H 2.137665 1.100008 2.185500 3.391633 3.991204 9 H 3.391634 2.185499 1.100009 2.137663 3.494204 10 H 3.918208 3.438409 2.134058 1.101035 2.191793 11 H 3.344741 3.740596 3.242008 2.121004 1.125073 12 H 2.121007 3.242022 3.740606 3.344742 2.164357 13 H 2.121157 3.169708 3.611439 3.231426 2.170228 14 H 3.231429 3.611453 3.169721 2.121160 1.125588 6 7 8 9 10 6 C 0.000000 7 H 2.191794 0.000000 8 H 3.494204 2.497303 0.000000 9 H 3.991202 4.311826 2.463009 0.000000 10 H 3.522844 5.019046 4.311825 2.497302 0.000000 11 H 2.164357 4.252472 4.825118 4.157849 2.472033 12 H 1.125073 2.472035 4.157871 4.825134 4.252471 13 H 1.125588 2.544517 4.098989 4.667884 4.121179 14 H 2.170229 4.121180 4.667908 4.099013 2.544514 11 12 13 14 11 H 0.000000 12 H 2.823506 0.000000 13 H 2.261845 1.803051 0.000000 14 H 1.803051 2.261847 2.945803 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124297 -1.408608 -0.014379 2 6 0 1.278123 -0.723813 -0.021705 3 6 0 1.278118 0.723820 0.021706 4 6 0 0.124291 1.408607 0.014363 5 6 0 -1.206485 0.758789 -0.051640 6 6 0 -1.206481 -0.758794 0.051646 7 1 0 0.109219 -2.509131 -0.044355 8 1 0 2.253947 -1.229933 -0.062066 9 1 0 2.253939 1.229944 0.062100 10 1 0 0.109207 2.509132 0.044332 11 1 0 -1.841801 1.179176 0.776270 12 1 0 -1.841813 -1.179185 -0.776250 13 1 0 -1.696928 -1.065114 1.017347 14 1 0 -1.696955 1.065108 -1.017330 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1446594 5.0165605 2.6295749 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6037522071 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000000 -0.000003 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708186 -0.002721 -0.002714 0.706015 Ang= -89.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279089569933E-01 A.U. after 6 cycles NFock= 5 Conv=0.52D-08 -V/T= 1.0014 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 -0.000554446 0.000225345 0.000478098 2 6 0.000462850 -0.000006590 -0.000154408 3 6 0.000238891 -0.000400990 0.000156068 4 6 -0.000473275 0.000371073 -0.000477201 5 6 0.000455067 0.000198880 0.001073507 6 6 0.000056224 -0.000494192 -0.001074354 7 1 0.000048889 0.000001308 0.000002528 8 1 -0.000003754 0.000031155 0.000025849 9 1 -0.000028963 -0.000012250 -0.000027293 10 1 0.000023196 -0.000043316 -0.000002693 11 1 -0.000425676 0.000201378 -0.000189266 12 1 -0.000387281 0.000268030 0.000188753 13 1 0.000299854 -0.000159922 0.000036225 14 1 0.000288423 -0.000179909 -0.000035814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074354 RMS 0.000352341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416791 RMS 0.000138389 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 10 11 12 14 ITU= 0 0 1 0 0 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00092 0.00550 0.01013 0.01730 0.02242 Eigenvalues --- 0.02595 0.03005 0.03573 0.04127 0.04171 Eigenvalues --- 0.04351 0.09702 0.09953 0.10964 0.11437 Eigenvalues --- 0.11507 0.11608 0.12049 0.13598 0.18734 Eigenvalues --- 0.19231 0.21310 0.32827 0.35541 0.35974 Eigenvalues --- 0.36691 0.36941 0.40420 0.40673 0.43485 Eigenvalues --- 0.44447 0.54735 0.58310 0.61444 0.67004 Eigenvalues --- 0.85579 RFO step: Lambda=-9.38591796D-04 EMin=-9.21899515D-04 I= 1 Eig= -9.22D-04 Dot1= 7.40D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.40D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.64D-06. Quartic linear search produced a step of -0.00081. Iteration 1 RMS(Cart)= 0.07063742 RMS(Int)= 0.00249086 Iteration 2 RMS(Cart)= 0.00305970 RMS(Int)= 0.00075955 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00075954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53555 0.00041 0.00000 0.00039 0.00076 2.53632 R2 2.80138 -0.00021 0.00000 0.00398 0.00366 2.80504 R3 2.08065 -0.00003 0.00000 -0.00045 -0.00045 2.08021 R4 2.73686 -0.00009 0.00000 0.00274 0.00346 2.74032 R5 2.07871 -0.00003 0.00000 -0.00004 -0.00004 2.07868 R6 2.53555 0.00042 0.00000 0.00037 0.00074 2.53629 R7 2.07872 -0.00003 0.00000 -0.00004 -0.00004 2.07868 R8 2.80138 -0.00021 0.00000 0.00399 0.00367 2.80504 R9 2.08066 -0.00003 0.00000 -0.00044 -0.00044 2.08021 R10 2.87445 0.00022 0.00000 -0.00626 -0.00698 2.86747 R11 2.12608 0.00011 0.00000 0.00191 0.00192 2.12799 R12 2.12705 -0.00012 0.00000 0.00230 0.00230 2.12935 R13 2.12608 0.00011 0.00000 0.00191 0.00192 2.12799 R14 2.12705 -0.00012 0.00000 0.00230 0.00230 2.12935 A1 2.15136 0.00003 0.00000 -0.00418 -0.00597 2.14539 A2 2.11971 -0.00006 0.00000 0.00156 0.00243 2.12214 A3 2.01204 0.00003 0.00000 0.00247 0.00333 2.01537 A4 2.10595 -0.00004 0.00000 -0.00132 -0.00204 2.10391 A5 2.12731 0.00004 0.00000 0.00033 0.00069 2.12800 A6 2.04992 0.00001 0.00000 0.00099 0.00135 2.05127 A7 2.10595 -0.00004 0.00000 -0.00132 -0.00204 2.10391 A8 2.04992 0.00001 0.00000 0.00098 0.00134 2.05126 A9 2.12731 0.00004 0.00000 0.00033 0.00069 2.12800 A10 2.15136 0.00003 0.00000 -0.00417 -0.00596 2.14540 A11 2.11971 -0.00006 0.00000 0.00156 0.00242 2.12213 A12 2.01203 0.00003 0.00000 0.00247 0.00333 2.01537 A13 2.02007 0.00003 0.00000 -0.00589 -0.00904 2.01103 A14 1.88638 0.00024 0.00000 -0.00265 -0.00168 1.88469 A15 1.88607 -0.00017 0.00000 0.00170 0.00269 1.88876 A16 1.89951 -0.00003 0.00000 -0.00158 -0.00068 1.89883 A17 1.90686 -0.00004 0.00000 0.00645 0.00726 1.91411 A18 1.85833 -0.00003 0.00000 0.00257 0.00218 1.86051 A19 2.02007 0.00003 0.00000 -0.00589 -0.00904 2.01103 A20 1.88638 0.00024 0.00000 -0.00265 -0.00168 1.88470 A21 1.88607 -0.00017 0.00000 0.00170 0.00269 1.88875 A22 1.89951 -0.00003 0.00000 -0.00158 -0.00068 1.89883 A23 1.90686 -0.00004 0.00000 0.00645 0.00725 1.91411 A24 1.85833 -0.00003 0.00000 0.00257 0.00218 1.86051 D1 -0.01161 0.00004 0.00000 -0.01109 -0.01104 -0.02265 D2 3.13171 0.00005 0.00000 -0.00823 -0.00810 3.12362 D3 -3.13876 -0.00002 0.00000 0.00179 0.00172 -3.13704 D4 0.00456 -0.00002 0.00000 0.00465 0.00467 0.00923 D5 0.11982 -0.00020 0.00000 0.11723 0.11701 0.23683 D6 2.25445 -0.00002 0.00000 0.10903 0.10867 2.36312 D7 -2.02419 -0.00003 0.00000 0.11156 0.11174 -1.91246 D8 -3.03540 -0.00013 0.00000 0.10507 0.10496 -2.93044 D9 -0.90077 0.00004 0.00000 0.09688 0.09662 -0.80415 D10 1.10377 0.00004 0.00000 0.09940 0.09969 1.20346 D11 -0.04828 0.00004 0.00000 -0.04750 -0.04731 -0.09558 D12 3.09164 0.00004 0.00000 -0.05028 -0.05016 3.04147 D13 3.09166 0.00004 0.00000 -0.05024 -0.05013 3.04153 D14 -0.05161 0.00003 0.00000 -0.05302 -0.05298 -0.10460 D15 -0.01158 0.00004 0.00000 -0.01104 -0.01099 -0.02257 D16 -3.13875 -0.00002 0.00000 0.00180 0.00173 -3.13702 D17 3.13177 0.00005 0.00000 -0.00813 -0.00800 3.12376 D18 0.00459 -0.00002 0.00000 0.00470 0.00472 0.00931 D19 0.11979 -0.00020 0.00000 0.11718 0.11696 0.23675 D20 2.25441 -0.00002 0.00000 0.10898 0.10862 2.36303 D21 -2.02423 -0.00003 0.00000 0.11150 0.11168 -1.91255 D22 -3.03541 -0.00013 0.00000 0.10507 0.10496 -2.93045 D23 -0.90078 0.00004 0.00000 0.09686 0.09661 -0.80417 D24 1.10376 0.00004 0.00000 0.09939 0.09968 1.20344 D25 -0.16492 0.00025 0.00000 -0.16151 -0.16134 -0.32627 D26 -2.29257 -0.00007 0.00000 -0.15266 -0.15235 -2.44492 D27 1.96808 0.00001 0.00000 -0.15839 -0.15859 1.80949 D28 -2.29256 -0.00007 0.00000 -0.15266 -0.15235 -2.44491 D29 1.86297 -0.00039 0.00000 -0.14381 -0.14335 1.71962 D30 -0.15956 -0.00031 0.00000 -0.14954 -0.14959 -0.30915 D31 1.96808 0.00001 0.00000 -0.15839 -0.15858 1.80950 D32 -0.15956 -0.00031 0.00000 -0.14954 -0.14959 -0.30915 D33 -2.18210 -0.00023 0.00000 -0.15527 -0.15582 -2.33792 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.212110 0.001800 NO RMS Displacement 0.070854 0.001200 NO Predicted change in Energy=-2.403708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751642 0.409198 -0.062868 2 6 0 0.590430 0.424492 -0.060293 3 6 0 1.312961 1.675948 0.060722 4 6 0 0.655297 2.845920 0.061937 5 6 0 -0.818543 2.943077 -0.085359 6 6 0 -1.572709 1.637170 0.082975 7 1 0 -1.317430 -0.531084 -0.149520 8 1 0 1.182844 -0.497700 -0.152932 9 1 0 2.407705 1.623932 0.154566 10 1 0 1.186734 3.806042 0.148552 11 1 0 -1.196248 3.681008 0.676787 12 1 0 -2.399917 1.594983 -0.679925 13 1 0 -2.066883 1.612335 1.095332 14 1 0 -1.043119 3.382940 -1.098166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342161 0.000000 3 C 2.425389 1.450117 0.000000 4 C 2.816499 2.425379 1.342146 0.000000 5 C 2.534861 2.886019 2.484001 1.484365 0.000000 6 C 1.484364 2.484006 2.886016 2.534863 1.517398 7 H 1.100798 2.135654 3.440080 3.916698 3.510385 8 H 2.138413 1.099988 2.187996 3.391795 3.981088 9 H 3.391803 2.187992 1.099990 2.138403 3.493763 10 H 3.916701 3.440070 2.135637 1.100800 2.195577 11 H 3.383711 3.786872 3.270463 2.122176 1.126086 12 H 2.122182 3.270500 3.786895 3.383716 2.161391 13 H 2.125753 3.131734 3.535224 3.162262 2.173306 14 H 3.162268 3.535262 3.131765 2.125758 1.126805 6 7 8 9 10 6 C 0.000000 7 H 2.195575 0.000000 8 H 3.493765 2.500499 0.000000 9 H 3.981080 4.314301 2.469041 0.000000 10 H 3.510389 5.017006 4.314291 2.500482 0.000000 11 H 2.161390 4.294087 4.879560 4.182433 2.444027 12 H 1.126086 2.444027 4.182489 4.879594 4.294092 13 H 1.126805 2.589514 4.070766 4.572430 4.036678 14 H 2.173309 4.036676 4.572498 4.070826 2.589511 11 12 13 14 11 H 0.000000 12 H 2.764234 0.000000 13 H 2.283110 1.806309 0.000000 14 H 1.806308 2.283115 2.999094 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121514 -1.407985 -0.027637 2 6 0 1.276123 -0.723843 -0.042633 3 6 0 1.276163 0.723765 0.042635 4 6 0 0.121611 1.407973 0.027596 5 6 0 -1.203421 0.751744 -0.102767 6 6 0 -1.203467 -0.751668 0.102783 7 1 0 0.101641 -2.506994 -0.087137 8 1 0 2.250221 -1.228407 -0.123384 9 1 0 2.250291 1.228262 0.123479 10 1 0 0.101815 2.506986 0.087081 11 1 0 -1.899062 1.220651 0.648418 12 1 0 -1.899183 -1.220527 -0.648363 13 1 0 -1.618433 -0.995165 1.121706 14 1 0 -1.618424 0.995274 -1.121666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1481841 5.0209987 2.6414004 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6461420247 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003518 -0.000001 0.000017 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.278549659443E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0014 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 -0.000537809 0.000776617 0.001358036 2 6 0.000663791 0.000886856 -0.000328445 3 6 -0.000427467 -0.001037225 0.000331992 4 6 -0.000949193 0.000095291 -0.001354268 5 6 0.002029606 0.002923080 0.002557701 6 6 -0.001514111 -0.003219417 -0.002560729 7 1 0.000126539 0.000096366 0.000029757 8 1 0.000034194 0.000203466 0.000095943 9 1 -0.000158925 -0.000131141 -0.000100053 10 1 -0.000021402 -0.000157700 -0.000030455 11 1 -0.000740491 -0.000198931 -0.001034280 12 1 -0.000198676 0.000741305 0.001033697 13 1 0.001022509 -0.000186106 -0.000737297 14 1 0.000671435 -0.000792461 0.000738401 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219417 RMS 0.001126776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834316 RMS 0.000468342 Search for a local minimum. Step number 15 out of a maximum of 81 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 13 14 15 ITU= 0 0 0 1 0 0 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00550 0.01032 0.01785 0.02241 Eigenvalues --- 0.02853 0.03005 0.04126 0.04170 0.04277 Eigenvalues --- 0.04743 0.09735 0.10957 0.11365 0.11501 Eigenvalues --- 0.11608 0.11901 0.12232 0.13593 0.18622 Eigenvalues --- 0.19226 0.21062 0.35524 0.35606 0.36671 Eigenvalues --- 0.36940 0.40163 0.40673 0.42448 0.43483 Eigenvalues --- 0.48864 0.54686 0.58151 0.61628 0.66984 Eigenvalues --- 0.90314 Eigenvalue 1 is 7.63D-05 Eigenvector: D33 D27 D31 D30 D32 1 -0.26865 -0.26346 -0.26346 -0.25970 -0.25970 D25 D26 D28 D29 D7 1 -0.25826 -0.25451 -0.25450 -0.25075 0.18754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.32839185D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87199 0.12801 Iteration 1 RMS(Cart)= 0.10541632 RMS(Int)= 0.02745452 Iteration 2 RMS(Cart)= 0.02547679 RMS(Int)= 0.00208143 Iteration 3 RMS(Cart)= 0.00048535 RMS(Int)= 0.00202859 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00202859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53632 0.00011 -0.00010 0.00280 0.00369 2.54001 R2 2.80504 -0.00105 -0.00047 0.00259 0.00132 2.80636 R3 2.08021 -0.00015 0.00006 -0.00107 -0.00101 2.07920 R4 2.74032 -0.00118 -0.00044 0.00532 0.00676 2.74708 R5 2.07868 -0.00016 0.00000 -0.00041 -0.00040 2.07828 R6 2.53629 0.00013 -0.00009 0.00279 0.00369 2.53998 R7 2.07868 -0.00016 0.00000 -0.00041 -0.00040 2.07828 R8 2.80504 -0.00105 -0.00047 0.00259 0.00132 2.80636 R9 2.08021 -0.00015 0.00006 -0.00107 -0.00101 2.07920 R10 2.86747 0.00183 0.00089 -0.00686 -0.00795 2.85952 R11 2.12799 -0.00058 -0.00025 0.00005 -0.00020 2.12780 R12 2.12935 -0.00111 -0.00029 0.00330 0.00300 2.13235 R13 2.12799 -0.00058 -0.00025 0.00005 -0.00020 2.12780 R14 2.12935 -0.00111 -0.00029 0.00330 0.00300 2.13235 A1 2.14539 0.00003 0.00076 -0.01362 -0.01750 2.12788 A2 2.12214 -0.00007 -0.00031 0.00423 0.00617 2.12830 A3 2.01537 0.00004 -0.00043 0.00885 0.01062 2.02599 A4 2.10391 0.00021 0.00026 -0.00435 -0.00605 2.09786 A5 2.12800 0.00004 -0.00009 0.00204 0.00293 2.13093 A6 2.05127 -0.00026 -0.00017 0.00232 0.00312 2.05439 A7 2.10391 0.00021 0.00026 -0.00435 -0.00605 2.09786 A8 2.05126 -0.00026 -0.00017 0.00231 0.00312 2.05438 A9 2.12800 0.00004 -0.00009 0.00204 0.00293 2.13093 A10 2.14540 0.00003 0.00076 -0.01362 -0.01750 2.12790 A11 2.12213 -0.00007 -0.00031 0.00422 0.00616 2.12829 A12 2.01537 0.00004 -0.00043 0.00886 0.01063 2.02600 A13 2.01103 -0.00015 0.00116 -0.02200 -0.02916 1.98186 A14 1.88469 0.00073 0.00022 0.01673 0.01957 1.90426 A15 1.88876 -0.00026 -0.00034 -0.00483 -0.00261 1.88615 A16 1.89883 -0.00003 0.00009 0.00164 0.00462 1.90345 A17 1.91411 -0.00020 -0.00093 0.00794 0.00864 1.92275 A18 1.86051 -0.00008 -0.00028 0.00231 0.00096 1.86147 A19 2.01103 -0.00015 0.00116 -0.02200 -0.02917 1.98186 A20 1.88470 0.00073 0.00021 0.01673 0.01957 1.90427 A21 1.88875 -0.00026 -0.00034 -0.00483 -0.00261 1.88615 A22 1.89883 -0.00003 0.00009 0.00164 0.00462 1.90345 A23 1.91411 -0.00020 -0.00093 0.00794 0.00864 1.92275 A24 1.86051 -0.00008 -0.00028 0.00231 0.00096 1.86147 D1 -0.02265 0.00009 0.00141 -0.01902 -0.01764 -0.04029 D2 3.12362 0.00009 0.00104 -0.01919 -0.01779 3.10583 D3 -3.13704 -0.00009 -0.00022 0.00602 0.00524 -3.13180 D4 0.00923 -0.00009 -0.00060 0.00584 0.00509 0.01432 D5 0.23683 -0.00057 -0.01498 0.20482 0.18874 0.42557 D6 2.36312 -0.00015 -0.01391 0.20475 0.18949 2.55261 D7 -1.91246 -0.00001 -0.01430 0.21359 0.19944 -1.71301 D8 -2.93044 -0.00040 -0.01344 0.18115 0.16710 -2.76334 D9 -0.80415 0.00001 -0.01237 0.18108 0.16785 -0.63630 D10 1.20346 0.00016 -0.01276 0.18993 0.17780 1.38126 D11 -0.09558 0.00007 0.00606 -0.08336 -0.07663 -0.17221 D12 3.04147 0.00007 0.00642 -0.08322 -0.07650 2.96497 D13 3.04153 0.00007 0.00642 -0.08320 -0.07648 2.96505 D14 -0.10460 0.00007 0.00678 -0.08306 -0.07636 -0.18095 D15 -0.02257 0.00008 0.00141 -0.01903 -0.01765 -0.04022 D16 -3.13702 -0.00009 -0.00022 0.00600 0.00522 -3.13180 D17 3.12376 0.00008 0.00102 -0.01917 -0.01778 3.10599 D18 0.00931 -0.00009 -0.00060 0.00585 0.00509 0.01440 D19 0.23675 -0.00057 -0.01497 0.20482 0.18876 0.42550 D20 2.36303 -0.00015 -0.01390 0.20476 0.18951 2.55254 D21 -1.91255 -0.00001 -0.01430 0.21360 0.19946 -1.71309 D22 -2.93045 -0.00040 -0.01343 0.18117 0.16712 -2.76334 D23 -0.80417 0.00001 -0.01237 0.18110 0.16787 -0.63630 D24 1.20344 0.00016 -0.01276 0.18995 0.17782 1.38126 D25 -0.32627 0.00073 0.02065 -0.28309 -0.26181 -0.58807 D26 -2.44492 -0.00009 0.01950 -0.29101 -0.27064 -2.71556 D27 1.80949 0.00013 0.02030 -0.29912 -0.27932 1.53017 D28 -2.44491 -0.00009 0.01950 -0.29101 -0.27065 -2.71556 D29 1.71962 -0.00092 0.01835 -0.29892 -0.27948 1.44014 D30 -0.30915 -0.00070 0.01915 -0.30704 -0.28816 -0.59732 D31 1.80950 0.00013 0.02030 -0.29912 -0.27933 1.53018 D32 -0.30915 -0.00070 0.01915 -0.30703 -0.28816 -0.59732 D33 -2.33792 -0.00047 0.01995 -0.31515 -0.29685 -2.63477 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.404747 0.001800 NO RMS Displacement 0.124675 0.001200 NO Predicted change in Energy=-1.149995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761270 0.420953 -0.118689 2 6 0 0.582766 0.434027 -0.112182 3 6 0 1.300821 1.677852 0.112588 4 6 0 0.640251 2.848416 0.117743 5 6 0 -0.817989 2.928289 -0.151636 6 6 0 -1.559688 1.644119 0.149262 7 1 0 -1.333649 -0.505293 -0.276896 8 1 0 1.176768 -0.476642 -0.277560 9 1 0 2.386300 1.618736 0.279173 10 1 0 1.156173 3.807265 0.275916 11 1 0 -1.261156 3.761443 0.462604 12 1 0 -2.502227 1.611104 -0.465851 13 1 0 -1.878842 1.623642 1.231386 14 1 0 -0.958776 3.214351 -1.234050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344116 0.000000 3 C 2.426006 1.453693 0.000000 4 C 2.812959 2.425994 1.344098 0.000000 5 C 2.508193 2.860946 2.474421 1.485062 0.000000 6 C 1.485060 2.474426 2.860942 2.508198 1.513191 7 H 1.100263 2.140584 3.443581 3.911443 3.474346 8 H 2.141708 1.099776 2.193046 3.391184 3.948223 9 H 3.391191 2.193041 1.099778 2.141696 3.488265 10 H 3.911446 3.443566 2.140560 1.100266 2.202887 11 H 3.427340 3.847353 3.320781 2.137264 1.125982 12 H 2.137267 3.320810 3.847365 3.427345 2.161103 13 H 2.125589 3.046288 3.371187 3.014316 2.177215 14 H 3.014317 3.371222 3.046316 2.125592 1.128393 6 7 8 9 10 6 C 0.000000 7 H 2.202879 0.000000 8 H 3.488266 2.510581 0.000000 9 H 3.948207 4.319576 2.482645 0.000000 10 H 3.474354 5.010287 4.319563 2.510555 0.000000 11 H 2.161103 4.330953 4.944966 4.234239 2.424960 12 H 1.125981 2.424957 4.234282 4.944979 4.330962 13 H 1.128394 2.665429 4.003107 4.370145 3.859073 14 H 2.177216 3.859070 4.370223 4.003170 2.665437 11 12 13 14 11 H 0.000000 12 H 2.650706 0.000000 13 H 2.354306 1.808143 0.000000 14 H 1.808142 2.354309 3.074939 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111300 -1.405613 -0.049584 2 6 0 1.268733 -0.722797 -0.077149 3 6 0 1.268794 0.722684 0.077146 4 6 0 0.111441 1.405599 0.049547 5 6 0 -1.191518 0.733301 -0.186507 6 6 0 -1.191583 -0.733191 0.186523 7 1 0 0.078644 -2.500387 -0.154382 8 1 0 2.238396 -1.221977 -0.218849 9 1 0 2.238497 1.221761 0.218951 10 1 0 0.078903 2.500378 0.154348 11 1 0 -1.991541 1.262696 0.403017 12 1 0 -1.991687 -1.262505 -0.402963 13 1 0 -1.457121 -0.857387 1.276173 14 1 0 -1.457093 0.857526 -1.276144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1592934 5.0476324 2.6811289 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8328656499 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006602 0.000000 0.000007 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279753003403E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0014 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 0.001321668 -0.000783855 0.001931108 2 6 0.000088302 0.002135378 0.000055442 3 6 -0.001795292 -0.001167430 -0.000052726 4 6 0.001330215 -0.000732534 -0.001923688 5 6 0.001546297 0.006285358 0.002285144 6 6 -0.004667527 -0.004480395 -0.002290850 7 1 0.000401028 0.000279335 -0.000084463 8 1 0.000026437 0.000499174 0.000100051 9 1 -0.000418363 -0.000272019 -0.000104884 10 1 -0.000043503 -0.000486131 0.000083401 11 1 -0.000072671 -0.001158878 -0.001068529 12 1 0.000966378 0.000642926 0.001069155 13 1 0.001124153 0.000423934 -0.001693377 14 1 0.000192878 -0.001184863 0.001694216 ------------------------------------------------------------------- Cartesian Forces: Max 0.006285358 RMS 0.001759984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467827 RMS 0.000799144 Search for a local minimum. Step number 16 out of a maximum of 81 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 15 16 DE= 1.20D-04 DEPred=-1.15D-04 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.06D+00 DXMaxT set to 1.23D-01 ITU= -1 0 0 0 1 0 0 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00549 0.01010 0.01709 0.02241 Eigenvalues --- 0.02536 0.03005 0.03484 0.04121 0.04166 Eigenvalues --- 0.04372 0.09723 0.10804 0.10936 0.11482 Eigenvalues --- 0.11499 0.11607 0.12078 0.13571 0.18180 Eigenvalues --- 0.19198 0.20337 0.35477 0.35565 0.36599 Eigenvalues --- 0.36938 0.40247 0.40673 0.41507 0.43480 Eigenvalues --- 0.44977 0.54772 0.57701 0.60819 0.66935 Eigenvalues --- 0.90039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.06121882D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.21342 -0.79901 1.58559 Iteration 1 RMS(Cart)= 0.11962545 RMS(Int)= 0.10323771 Iteration 2 RMS(Cart)= 0.08541402 RMS(Int)= 0.01499733 Iteration 3 RMS(Cart)= 0.01306422 RMS(Int)= 0.00045094 Iteration 4 RMS(Cart)= 0.00016010 RMS(Int)= 0.00041977 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54001 -0.00107 -0.00412 0.00025 -0.00407 2.53594 R2 2.80636 0.00005 -0.00684 0.00117 -0.00551 2.80085 R3 2.07920 -0.00043 0.00150 -0.00019 0.00132 2.08051 R4 2.74708 -0.00245 -0.01081 0.00031 -0.01089 2.73619 R5 2.07828 -0.00041 0.00038 -0.00009 0.00029 2.07856 R6 2.53998 -0.00104 -0.00407 0.00025 -0.00403 2.53595 R7 2.07828 -0.00041 0.00037 -0.00009 0.00028 2.07856 R8 2.80636 0.00004 -0.00685 0.00117 -0.00551 2.80085 R9 2.07920 -0.00043 0.00150 -0.00019 0.00131 2.08051 R10 2.85952 0.00347 0.01733 -0.00151 0.01622 2.87574 R11 2.12780 -0.00141 -0.00288 0.00065 -0.00223 2.12557 R12 2.13235 -0.00195 -0.00601 0.00088 -0.00513 2.12723 R13 2.12780 -0.00141 -0.00288 0.00065 -0.00223 2.12557 R14 2.13235 -0.00195 -0.00601 0.00088 -0.00513 2.12723 A1 2.12788 -0.00022 0.02323 -0.00007 0.02412 2.15201 A2 2.12830 -0.00009 -0.00870 -0.00050 -0.00968 2.11862 A3 2.02599 0.00032 -0.01364 0.00063 -0.01348 2.01251 A4 2.09786 0.00092 0.00800 0.00012 0.00852 2.10638 A5 2.13093 -0.00015 -0.00339 -0.00033 -0.00392 2.12701 A6 2.05439 -0.00077 -0.00460 0.00020 -0.00459 2.04980 A7 2.09786 0.00092 0.00800 0.00012 0.00852 2.10638 A8 2.05438 -0.00077 -0.00459 0.00020 -0.00458 2.04980 A9 2.13093 -0.00015 -0.00340 -0.00033 -0.00393 2.12701 A10 2.12790 -0.00022 0.02322 -0.00007 0.02411 2.15201 A11 2.12829 -0.00009 -0.00868 -0.00051 -0.00966 2.11862 A12 2.02600 0.00032 -0.01365 0.00064 -0.01349 2.01251 A13 1.98186 -0.00042 0.03727 0.00071 0.03969 2.02155 A14 1.90426 0.00089 -0.01272 0.00057 -0.01268 1.89158 A15 1.88615 0.00000 -0.00221 -0.00209 -0.00488 1.88126 A16 1.90345 0.00014 -0.00256 0.00105 -0.00213 1.90133 A17 1.92275 -0.00065 -0.01830 -0.00066 -0.01929 1.90346 A18 1.86147 0.00008 -0.00421 0.00039 -0.00358 1.85789 A19 1.98186 -0.00042 0.03728 0.00071 0.03969 2.02155 A20 1.90427 0.00089 -0.01273 0.00057 -0.01269 1.89158 A21 1.88615 0.00000 -0.00221 -0.00208 -0.00488 1.88126 A22 1.90345 0.00014 -0.00256 0.00105 -0.00213 1.90133 A23 1.92275 -0.00065 -0.01830 -0.00066 -0.01929 1.90346 A24 1.86147 0.00008 -0.00421 0.00039 -0.00358 1.85789 D1 -0.04029 0.00006 0.03138 0.00070 0.03205 -0.00824 D2 3.10583 0.00011 0.02683 0.00068 0.02741 3.13324 D3 -3.13180 -0.00023 -0.00685 -0.00067 -0.00744 -3.13924 D4 0.01432 -0.00019 -0.01141 -0.00069 -0.01208 0.00225 D5 0.42557 -0.00090 -0.33399 -0.00222 -0.33613 0.08944 D6 2.55261 -0.00035 -0.32136 0.00003 -0.32104 2.23157 D7 -1.71301 0.00022 -0.33405 -0.00033 -0.33439 -2.04741 D8 -2.76334 -0.00063 -0.29787 -0.00095 -0.29882 -3.06215 D9 -0.63630 -0.00008 -0.28523 0.00130 -0.28373 -0.92003 D10 1.38126 0.00049 -0.29792 0.00093 -0.29708 1.08418 D11 -0.17221 0.00003 0.13528 0.00036 0.13551 -0.03670 D12 2.96497 -0.00001 0.13972 0.00038 0.14003 3.10500 D13 2.96505 -0.00002 0.13964 0.00038 0.13995 3.10500 D14 -0.18095 -0.00005 0.14407 0.00040 0.14447 -0.03649 D15 -0.04022 0.00006 0.03131 0.00070 0.03198 -0.00824 D16 -3.13180 -0.00023 -0.00685 -0.00067 -0.00744 -3.13924 D17 3.10599 0.00010 0.02667 0.00068 0.02726 3.13324 D18 0.01440 -0.00019 -0.01149 -0.00069 -0.01216 0.00225 D19 0.42550 -0.00090 -0.33393 -0.00222 -0.33606 0.08945 D20 2.55254 -0.00035 -0.32128 0.00004 -0.32096 2.23157 D21 -1.71309 0.00022 -0.33397 -0.00033 -0.33431 -2.04740 D22 -2.76334 -0.00063 -0.29787 -0.00095 -0.29881 -3.06215 D23 -0.63630 -0.00008 -0.28523 0.00130 -0.28372 -0.92002 D24 1.38126 0.00049 -0.29791 0.00094 -0.29707 1.08419 D25 -0.58807 0.00127 0.46176 0.00283 0.46472 -0.12335 D26 -2.71556 0.00030 0.45445 0.00085 0.45523 -2.26033 D27 1.53017 0.00049 0.47117 0.00014 0.47154 2.00170 D28 -2.71556 0.00030 0.45445 0.00085 0.45522 -2.26033 D29 1.44014 -0.00066 0.44714 -0.00113 0.44574 1.88587 D30 -0.59732 -0.00047 0.46385 -0.00184 0.46204 -0.13528 D31 1.53018 0.00049 0.47116 0.00014 0.47153 2.00170 D32 -0.59732 -0.00047 0.46385 -0.00184 0.46204 -0.13528 D33 -2.63477 -0.00028 0.48056 -0.00255 0.47834 -2.15643 Item Value Threshold Converged? Maximum Force 0.003468 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.662966 0.001800 NO RMS Displacement 0.210418 0.001200 NO Predicted change in Energy=-3.084995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748847 0.405411 -0.025962 2 6 0 0.593015 0.421797 -0.023773 3 6 0 1.316626 1.675026 0.024214 4 6 0 0.660007 2.845380 0.025094 5 6 0 -0.817371 2.949624 -0.031829 6 6 0 -1.577740 1.632855 0.029446 7 1 0 -1.310699 -0.540780 -0.059994 8 1 0 1.185158 -0.504513 -0.057817 9 1 0 2.414866 1.625273 0.059368 10 1 0 1.198577 3.805015 0.059113 11 1 0 -1.159273 3.608271 0.813430 12 1 0 -2.318266 1.599225 -0.816525 13 1 0 -2.178735 1.599325 0.980675 14 1 0 -1.087836 3.486352 -0.983631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341964 0.000000 3 C 2.424999 1.447929 0.000000 4 C 2.817964 2.425001 1.341968 0.000000 5 C 2.545142 2.894679 2.486300 1.482145 0.000000 6 C 1.482145 2.486298 2.894679 2.545142 1.521774 7 H 1.100960 2.133540 3.437983 3.918801 3.525207 8 H 2.137604 1.099928 2.185041 3.391819 3.992726 9 H 3.391817 2.185042 1.099928 2.137607 3.494221 10 H 3.918801 3.437984 2.133543 1.100960 2.191805 11 H 3.336366 3.731627 3.238885 2.124443 1.124801 12 H 2.124443 3.238881 3.731626 3.336366 2.166105 13 H 2.117388 3.174601 3.624652 3.244110 2.168360 14 H 3.244109 3.624650 3.174602 2.117387 1.125680 6 7 8 9 10 6 C 0.000000 7 H 2.191803 0.000000 8 H 3.494219 2.496122 0.000000 9 H 3.992726 4.311133 2.462093 0.000000 10 H 3.525208 5.019620 4.311134 2.496124 0.000000 11 H 2.166105 4.242690 4.813566 4.156364 2.483377 12 H 1.124801 2.483375 4.156361 4.813565 4.242692 13 H 1.125680 2.533087 4.101266 4.685153 4.137702 14 H 2.168359 4.137701 4.685151 4.101267 2.533090 11 12 13 14 11 H 0.000000 12 H 2.834834 0.000000 13 H 2.259012 1.802608 0.000000 14 H 1.802608 2.259011 2.934183 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124606 -1.408936 -0.011217 2 6 0 1.278460 -0.723765 -0.016644 3 6 0 1.278451 0.723782 0.016643 4 6 0 0.124585 1.408939 0.011218 5 6 0 -1.206978 0.759911 -0.038358 6 6 0 -1.206966 -0.759928 0.038358 7 1 0 0.111171 -2.509577 -0.034063 8 1 0 2.254437 -1.230168 -0.046100 9 1 0 2.254420 1.230198 0.046100 10 1 0 0.111135 2.509580 0.034067 11 1 0 -1.831941 1.167895 0.803156 12 1 0 -1.831922 -1.167922 -0.803157 13 1 0 -1.710118 -1.079812 0.993171 14 1 0 -1.710132 1.079787 -0.993173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1433449 5.0155378 2.6275099 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5935550527 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010743 0.000002 -0.000027 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279197639278E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0014 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 -0.000179702 0.000256236 -0.000272359 2 6 0.000076821 -0.000095833 0.000037398 3 6 0.000118939 -0.000014055 -0.000037143 4 6 -0.000309304 0.000023047 0.000272081 5 6 0.000203040 -0.000265251 -0.000418524 6 6 0.000330835 -0.000042904 0.000418816 7 1 -0.000066070 -0.000013793 0.000012012 8 1 0.000020744 -0.000036979 0.000002059 9 1 0.000042285 0.000000592 -0.000002087 10 1 -0.000021258 0.000063981 -0.000012137 11 1 -0.000039954 0.000050117 0.000004537 12 1 -0.000063386 0.000009541 -0.000004606 13 1 -0.000094043 -0.000032344 0.000054786 14 1 -0.000018948 0.000097643 -0.000054835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418816 RMS 0.000153921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203624 RMS 0.000066699 Search for a local minimum. Step number 17 out of a maximum of 81 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 2 3 4 5 7 8 9 6 10 11 12 14 16 17 DE= -5.55D-05 DEPred=-3.08D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.79D+00 DXNew= 2.0721D-01 5.3585D+00 Trust test= 1.80D+00 RLast= 1.79D+00 DXMaxT set to 2.07D-01 ITU= 1 -1 0 0 0 1 0 0 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00550 0.01032 0.01795 0.02242 Eigenvalues --- 0.02860 0.03005 0.04127 0.04171 0.04350 Eigenvalues --- 0.04687 0.09539 0.09865 0.10965 0.11073 Eigenvalues --- 0.11508 0.11608 0.11736 0.13599 0.18053 Eigenvalues --- 0.19231 0.21346 0.34950 0.35544 0.36693 Eigenvalues --- 0.36941 0.37736 0.40673 0.40703 0.43485 Eigenvalues --- 0.45543 0.52547 0.58334 0.61134 0.67007 Eigenvalues --- 0.68114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.70081331D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69312 0.18738 -0.32036 0.43986 Iteration 1 RMS(Cart)= 0.01869584 RMS(Int)= 0.00081391 Iteration 2 RMS(Cart)= 0.00021481 RMS(Int)= 0.00079556 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53594 0.00014 0.00047 0.00010 0.00018 2.53612 R2 2.80085 -0.00020 -0.00008 0.00021 0.00046 2.80131 R3 2.08051 0.00005 -0.00009 -0.00007 -0.00016 2.08036 R4 2.73619 0.00009 0.00101 -0.00012 0.00014 2.73633 R5 2.07856 0.00004 -0.00002 -0.00002 -0.00004 2.07852 R6 2.53595 0.00013 0.00047 0.00009 0.00017 2.53612 R7 2.07856 0.00004 -0.00002 -0.00002 -0.00004 2.07852 R8 2.80085 -0.00020 -0.00008 0.00021 0.00046 2.80131 R9 2.08051 0.00004 -0.00009 -0.00007 -0.00016 2.08036 R10 2.87574 -0.00012 -0.00096 0.00021 0.00002 2.87575 R11 2.12557 0.00004 -0.00013 -0.00002 -0.00016 2.12541 R12 2.12723 0.00010 0.00020 -0.00001 0.00019 2.12742 R13 2.12557 0.00004 -0.00013 -0.00002 -0.00016 2.12541 R14 2.12723 0.00010 0.00020 -0.00001 0.00019 2.12742 A1 2.15201 0.00005 -0.00269 -0.00012 -0.00094 2.15107 A2 2.11862 0.00003 0.00117 0.00001 0.00028 2.11891 A3 2.01251 -0.00008 0.00140 0.00011 0.00062 2.01313 A4 2.10638 -0.00008 -0.00099 0.00010 -0.00014 2.10623 A5 2.12701 0.00004 0.00055 0.00002 0.00019 2.12720 A6 2.04980 0.00004 0.00044 -0.00011 -0.00005 2.04975 A7 2.10638 -0.00008 -0.00099 0.00010 -0.00014 2.10623 A8 2.04980 0.00004 0.00044 -0.00012 -0.00005 2.04975 A9 2.12701 0.00004 0.00055 0.00002 0.00019 2.12720 A10 2.15201 0.00005 -0.00269 -0.00012 -0.00093 2.15107 A11 2.11862 0.00003 0.00117 0.00001 0.00028 2.11890 A12 2.01251 -0.00008 0.00140 0.00011 0.00062 2.01313 A13 2.02155 0.00003 -0.00472 -0.00002 -0.00146 2.02010 A14 1.89158 -0.00004 0.00229 -0.00003 0.00130 1.89288 A15 1.88126 0.00002 0.00063 0.00027 -0.00020 1.88107 A16 1.90133 -0.00004 0.00040 -0.00003 -0.00065 1.90067 A17 1.90346 0.00006 0.00170 -0.00032 0.00057 1.90404 A18 1.85789 -0.00003 0.00003 0.00015 0.00061 1.85850 A19 2.02155 0.00003 -0.00472 -0.00002 -0.00146 2.02010 A20 1.89158 -0.00004 0.00229 -0.00003 0.00130 1.89288 A21 1.88126 0.00002 0.00063 0.00027 -0.00020 1.88107 A22 1.90133 -0.00004 0.00040 -0.00003 -0.00065 1.90067 A23 1.90346 0.00006 0.00170 -0.00033 0.00057 1.90404 A24 1.85789 -0.00003 0.00003 0.00015 0.00061 1.85850 D1 -0.00824 -0.00002 -0.00287 0.00008 -0.00279 -0.01103 D2 3.13324 -0.00003 -0.00273 0.00030 -0.00250 3.13074 D3 -3.13924 0.00002 0.00090 -0.00042 0.00059 -3.13865 D4 0.00225 0.00001 0.00104 -0.00020 0.00088 0.00312 D5 0.08944 0.00011 0.02913 0.00053 0.02983 0.11928 D6 2.23157 0.00004 0.02808 0.00046 0.02897 2.26054 D7 -2.04741 0.00000 0.02964 0.00076 0.03024 -2.01717 D8 -3.06215 0.00007 0.02556 0.00100 0.02664 -3.03551 D9 -0.92003 0.00000 0.02451 0.00093 0.02577 -0.89425 D10 1.08418 -0.00005 0.02607 0.00123 0.02705 1.11123 D11 -0.03670 -0.00003 -0.01162 -0.00042 -0.01218 -0.04887 D12 3.10500 -0.00001 -0.01176 -0.00062 -0.01245 3.09255 D13 3.10500 -0.00001 -0.01176 -0.00063 -0.01245 3.09255 D14 -0.03649 0.00000 -0.01190 -0.00083 -0.01273 -0.04922 D15 -0.00824 -0.00002 -0.00287 0.00008 -0.00279 -0.01103 D16 -3.13924 0.00003 0.00090 -0.00042 0.00059 -3.13865 D17 3.13324 -0.00003 -0.00272 0.00030 -0.00250 3.13074 D18 0.00225 0.00001 0.00105 -0.00020 0.00088 0.00312 D19 0.08945 0.00011 0.02913 0.00053 0.02983 0.11928 D20 2.23157 0.00004 0.02808 0.00046 0.02897 2.26054 D21 -2.04740 0.00000 0.02963 0.00076 0.03024 -2.01717 D22 -3.06215 0.00007 0.02556 0.00100 0.02664 -3.03551 D23 -0.92002 0.00000 0.02451 0.00092 0.02577 -0.89425 D24 1.08419 -0.00005 0.02607 0.00123 0.02704 1.11123 D25 -0.12335 -0.00014 -0.04036 -0.00080 -0.04114 -0.16449 D26 -2.26033 -0.00008 -0.04035 -0.00072 -0.04129 -2.30163 D27 2.00170 -0.00005 -0.04157 -0.00071 -0.04198 1.95973 D28 -2.26033 -0.00008 -0.04035 -0.00072 -0.04129 -2.30163 D29 1.88587 -0.00001 -0.04033 -0.00065 -0.04145 1.84442 D30 -0.13528 0.00001 -0.04156 -0.00064 -0.04213 -0.17741 D31 2.00170 -0.00005 -0.04157 -0.00071 -0.04197 1.95973 D32 -0.13528 0.00001 -0.04156 -0.00064 -0.04213 -0.17741 D33 -2.15643 0.00004 -0.04278 -0.00062 -0.04281 -2.19924 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.054671 0.001800 NO RMS Displacement 0.018711 0.001200 NO Predicted change in Energy=-1.849397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749321 0.405834 -0.034177 2 6 0 0.592634 0.422324 -0.031601 3 6 0 1.315970 1.675099 0.032043 4 6 0 0.659397 2.845581 0.033307 5 6 0 -0.817440 2.949102 -0.042246 6 6 0 -1.577334 1.633182 0.039863 7 1 0 -1.311297 -0.539714 -0.079465 8 1 0 1.185040 -0.503287 -0.077321 9 1 0 2.413726 1.624775 0.078872 10 1 0 1.197335 3.805010 0.078580 11 1 0 -1.169688 3.625417 0.784500 12 1 0 -2.338353 1.599692 -0.787614 13 1 0 -2.154316 1.600791 1.006003 14 1 0 -1.076873 3.464456 -1.008935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342059 0.000000 3 C 2.425045 1.448002 0.000000 4 C 2.818050 2.425045 1.342058 0.000000 5 C 2.544193 2.893618 2.485969 1.482387 0.000000 6 C 1.482387 2.485969 2.893618 2.544193 1.521783 7 H 1.100877 2.133721 3.438076 3.918747 3.523793 8 H 2.137783 1.099906 2.185056 3.391675 3.991259 9 H 3.391675 2.185056 1.099906 2.137783 3.494130 10 H 3.918747 3.438075 2.133720 1.100877 2.192372 11 H 3.348530 3.745878 3.247835 2.125556 1.124717 12 H 2.125556 3.247835 3.745878 3.348530 2.165562 13 H 2.117524 3.164039 3.605136 3.226859 2.168872 14 H 3.226858 3.605135 3.164038 2.117524 1.125782 6 7 8 9 10 6 C 0.000000 7 H 2.192372 0.000000 8 H 3.494130 2.496604 0.000000 9 H 3.991259 4.311135 2.462258 0.000000 10 H 3.523793 5.019446 4.311134 2.496604 0.000000 11 H 2.165562 4.256149 4.830495 4.164293 2.476565 12 H 1.124717 2.476565 4.164293 4.830495 4.256149 13 H 1.125782 2.543754 4.092925 4.661239 4.117311 14 H 2.168872 4.117311 4.661239 4.092924 2.543754 11 12 13 14 11 H 0.000000 12 H 2.817957 0.000000 13 H 2.262226 1.803034 0.000000 14 H 1.803034 2.262225 2.948578 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124200 -1.408947 -0.014815 2 6 0 1.278088 -0.723667 -0.022102 3 6 0 1.278092 0.723660 0.022102 4 6 0 0.124208 1.408946 0.014815 5 6 0 -1.206540 0.759167 -0.051258 6 6 0 -1.206545 -0.759160 0.051258 7 1 0 0.110317 -2.509314 -0.045315 8 1 0 2.253932 -1.229594 -0.061583 9 1 0 2.253939 1.229581 0.061583 10 1 0 0.110332 2.509313 0.045316 11 1 0 -1.849305 1.179791 0.770276 12 1 0 -1.849312 -1.179780 -0.770277 13 1 0 -1.689465 -1.062715 1.021838 14 1 0 -1.689458 1.062725 -1.021839 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1434257 5.0162595 2.6291611 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5995788973 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000875 0.000000 0.000005 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.278926459748E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0014 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 -0.000171605 0.000367119 -0.000234891 2 6 -0.000010592 -0.000086247 0.000014966 3 6 0.000069818 0.000051419 -0.000014884 4 6 -0.000404279 -0.000033941 0.000234521 5 6 0.000272157 -0.000323849 -0.000309109 6 6 0.000416333 -0.000073718 0.000309532 7 1 -0.000077976 -0.000022292 0.000018765 8 1 0.000013921 -0.000047546 0.000006429 9 1 0.000048145 0.000011709 -0.000006415 10 1 -0.000019697 0.000078687 -0.000018838 11 1 -0.000065593 0.000053546 -0.000064439 12 1 -0.000079237 0.000030073 0.000064352 13 1 -0.000039302 -0.000077973 0.000022015 14 1 0.000047907 0.000073015 -0.000022004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416333 RMS 0.000158963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344645 RMS 0.000079793 Search for a local minimum. Step number 18 out of a maximum of 81 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 7 6 10 11 12 14 15 17 18 DE= -2.71D-05 DEPred=-1.85D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 3.4848D-01 4.8271D-01 Trust test= 1.47D+00 RLast= 1.61D-01 DXMaxT set to 3.48D-01 ITU= 1 1 -1 0 0 0 1 0 0 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- -0.00022 0.00550 0.01033 0.01795 0.02242 Eigenvalues --- 0.02871 0.03005 0.04127 0.04171 0.04328 Eigenvalues --- 0.04762 0.09639 0.09847 0.10875 0.10964 Eigenvalues --- 0.11507 0.11608 0.11696 0.13598 0.18024 Eigenvalues --- 0.19231 0.21307 0.34515 0.35541 0.36486 Eigenvalues --- 0.36687 0.36941 0.40660 0.40673 0.43485 Eigenvalues --- 0.45335 0.51880 0.58309 0.61022 0.67004 Eigenvalues --- 0.68522 Use linear search instead of GDIIS. RFO step: Lambda=-3.26649000D-04 EMin=-2.19885161D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09437193 RMS(Int)= 0.01077663 Iteration 2 RMS(Cart)= 0.01039977 RMS(Int)= 0.00144339 Iteration 3 RMS(Cart)= 0.00008446 RMS(Int)= 0.00144111 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53612 0.00005 0.00000 0.00009 0.00080 2.53693 R2 2.80131 -0.00034 0.00000 0.00000 -0.00059 2.80071 R3 2.08036 0.00006 0.00000 -0.00020 -0.00020 2.08016 R4 2.73633 0.00009 0.00000 0.00150 0.00287 2.73919 R5 2.07852 0.00005 0.00000 0.00001 0.00001 2.07853 R6 2.53612 0.00005 0.00000 0.00010 0.00081 2.53693 R7 2.07852 0.00005 0.00000 0.00001 0.00001 2.07853 R8 2.80131 -0.00034 0.00000 0.00001 -0.00059 2.80072 R9 2.08036 0.00006 0.00000 -0.00020 -0.00020 2.08016 R10 2.87575 -0.00018 0.00000 -0.00122 -0.00262 2.87314 R11 2.12541 0.00001 0.00000 -0.00128 -0.00128 2.12413 R12 2.12742 0.00004 0.00000 0.00079 0.00079 2.12821 R13 2.12541 0.00001 0.00000 -0.00128 -0.00128 2.12413 R14 2.12742 0.00004 0.00000 0.00079 0.00079 2.12821 A1 2.15107 0.00004 0.00000 -0.00525 -0.00865 2.14243 A2 2.11891 0.00004 0.00000 0.00255 0.00416 2.12306 A3 2.01313 -0.00008 0.00000 0.00246 0.00405 2.01718 A4 2.10623 -0.00009 0.00000 -0.00151 -0.00288 2.10335 A5 2.12720 0.00003 0.00000 0.00123 0.00191 2.12911 A6 2.04975 0.00006 0.00000 0.00029 0.00097 2.05072 A7 2.10623 -0.00009 0.00000 -0.00151 -0.00288 2.10335 A8 2.04975 0.00006 0.00000 0.00029 0.00097 2.05072 A9 2.12720 0.00003 0.00000 0.00122 0.00191 2.12911 A10 2.15107 0.00004 0.00000 -0.00525 -0.00865 2.14243 A11 2.11890 0.00004 0.00000 0.00255 0.00416 2.12307 A12 2.01313 -0.00008 0.00000 0.00245 0.00405 2.01718 A13 2.02010 0.00004 0.00000 -0.00885 -0.01479 2.00531 A14 1.89288 -0.00003 0.00000 0.00982 0.01169 1.90457 A15 1.88107 -0.00002 0.00000 -0.00261 -0.00078 1.88029 A16 1.90067 -0.00004 0.00000 -0.00356 -0.00164 1.89903 A17 1.90404 0.00007 0.00000 0.00495 0.00633 1.91037 A18 1.85850 -0.00004 0.00000 0.00101 0.00027 1.85877 A19 2.02010 0.00004 0.00000 -0.00885 -0.01479 2.00531 A20 1.89288 -0.00003 0.00000 0.00982 0.01169 1.90457 A21 1.88107 -0.00002 0.00000 -0.00261 -0.00078 1.88029 A22 1.90067 -0.00004 0.00000 -0.00356 -0.00164 1.89903 A23 1.90404 0.00007 0.00000 0.00495 0.00633 1.91037 A24 1.85850 -0.00004 0.00000 0.00101 0.00027 1.85877 D1 -0.01103 -0.00002 0.00000 -0.01559 -0.01563 -0.02666 D2 3.13074 -0.00003 0.00000 -0.01585 -0.01572 3.11502 D3 -3.13865 0.00003 0.00000 0.00664 0.00640 -3.13225 D4 0.00312 0.00001 0.00000 0.00639 0.00631 0.00943 D5 0.11928 0.00009 0.00000 0.16104 0.16054 0.27982 D6 2.26054 0.00004 0.00000 0.15784 0.15705 2.41759 D7 -2.01717 -0.00002 0.00000 0.16267 0.16295 -1.85421 D8 -3.03551 0.00005 0.00000 0.14005 0.13975 -2.89576 D9 -0.89425 0.00001 0.00000 0.13685 0.13626 -0.75799 D10 1.11123 -0.00006 0.00000 0.14168 0.14217 1.25340 D11 -0.04887 -0.00002 0.00000 -0.06496 -0.06469 -0.11357 D12 3.09255 -0.00001 0.00000 -0.06471 -0.06461 3.02794 D13 3.09255 -0.00001 0.00000 -0.06471 -0.06461 3.02794 D14 -0.04922 0.00000 0.00000 -0.06447 -0.06452 -0.11374 D15 -0.01103 -0.00002 0.00000 -0.01559 -0.01563 -0.02666 D16 -3.13865 0.00003 0.00000 0.00664 0.00640 -3.13225 D17 3.13074 -0.00003 0.00000 -0.01585 -0.01572 3.11502 D18 0.00312 0.00001 0.00000 0.00639 0.00632 0.00944 D19 0.11928 0.00009 0.00000 0.16104 0.16054 0.27982 D20 2.26054 0.00004 0.00000 0.15784 0.15705 2.41758 D21 -2.01717 -0.00002 0.00000 0.16267 0.16295 -1.85421 D22 -3.03551 0.00005 0.00000 0.14004 0.13975 -2.89576 D23 -0.89425 0.00001 0.00000 0.13684 0.13626 -0.75799 D24 1.11123 -0.00006 0.00000 0.14167 0.14216 1.25339 D25 -0.16449 -0.00013 0.00000 -0.22186 -0.22152 -0.38601 D26 -2.30163 -0.00009 0.00000 -0.22570 -0.22513 -2.52676 D27 1.95973 -0.00006 0.00000 -0.22766 -0.22803 1.73170 D28 -2.30163 -0.00009 0.00000 -0.22570 -0.22513 -2.52676 D29 1.84442 -0.00005 0.00000 -0.22954 -0.22874 1.61568 D30 -0.17741 -0.00003 0.00000 -0.23150 -0.23164 -0.40905 D31 1.95973 -0.00006 0.00000 -0.22766 -0.22803 1.73170 D32 -0.17741 -0.00003 0.00000 -0.23150 -0.23164 -0.40905 D33 -2.19924 0.00000 0.00000 -0.23346 -0.23454 -2.43378 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.314199 0.001800 NO RMS Displacement 0.101369 0.001200 NO Predicted change in Energy=-2.471277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753882 0.411873 -0.079914 2 6 0 0.588500 0.427472 -0.074384 3 6 0 1.309402 1.676129 0.074819 4 6 0 0.651841 2.846539 0.079036 5 6 0 -0.816527 2.941906 -0.098012 6 6 0 -1.570699 1.636021 0.095634 7 1 0 -1.320080 -0.526440 -0.183286 8 1 0 1.182356 -0.492153 -0.181264 9 1 0 2.402638 1.621591 0.182808 10 1 0 1.181343 3.806041 0.182381 11 1 0 -1.224953 3.705877 0.618233 12 1 0 -2.435829 1.607428 -0.621446 13 1 0 -2.012520 1.607998 1.131171 14 1 0 -1.012108 3.337978 -1.133967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342484 0.000000 3 C 2.424754 1.449519 0.000000 4 C 2.815835 2.424755 1.342484 0.000000 5 C 2.530873 2.880457 2.480249 1.482075 0.000000 6 C 1.482075 2.480249 2.880456 2.530873 1.520398 7 H 1.100771 2.136466 3.439783 3.915901 3.505747 8 H 2.139288 1.099909 2.187045 3.390585 3.974321 9 H 3.390584 2.187045 1.099909 2.139288 3.490718 10 H 3.915900 3.439785 2.136468 1.100771 2.194729 11 H 3.399968 3.810022 3.292132 2.133437 1.124042 12 H 2.133437 3.292133 3.810022 3.399968 2.162627 13 H 2.116982 3.100372 3.486501 3.120864 2.172694 14 H 3.120865 3.486503 3.100374 2.116982 1.126200 6 7 8 9 10 6 C 0.000000 7 H 2.194731 0.000000 8 H 3.490718 2.502672 0.000000 9 H 3.974319 4.313548 2.467702 0.000000 10 H 3.505745 5.016097 4.313550 2.502675 0.000000 11 H 2.162627 4.308595 4.904874 4.206336 2.447501 12 H 1.124042 2.447504 4.206337 4.904874 4.308593 13 H 1.126200 2.600595 4.042321 4.515882 3.991536 14 H 2.172694 3.991538 4.515885 4.042322 2.600593 11 12 13 14 11 H 0.000000 12 H 2.721491 0.000000 13 H 2.298796 1.803013 0.000000 14 H 1.803013 2.298797 3.020679 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119227 -1.407490 -0.034623 2 6 0 1.273923 -0.722908 -0.051582 3 6 0 1.273907 0.722935 0.051582 4 6 0 0.119196 1.407493 0.034623 5 6 0 -1.200190 0.750525 -0.120811 6 6 0 -1.200173 -0.750551 0.120811 7 1 0 0.098054 -2.505932 -0.103000 8 1 0 2.248002 -1.225507 -0.143039 9 1 0 2.247975 1.225556 0.143041 10 1 0 0.097996 2.505934 0.102997 11 1 0 -1.935505 1.230497 0.580908 12 1 0 -1.935479 -1.230540 -0.580906 13 1 0 -1.568185 -0.962610 1.163847 14 1 0 -1.568208 0.962576 -1.163847 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1502179 5.0324811 2.6498593 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7081560804 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004835 0.000000 -0.000007 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277283948656E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0014 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 -0.000029091 -0.000831456 0.000187549 2 6 0.000337759 0.000165729 0.000071381 3 6 0.000025469 -0.000374804 -0.000071007 4 6 0.000705491 0.000440271 -0.000187253 5 6 -0.000725000 0.000457168 0.000371082 6 6 -0.000758270 0.000399074 -0.000372043 7 1 0.000220466 0.000041051 -0.000120307 8 1 -0.000050596 0.000108676 -0.000021235 9 1 -0.000119350 -0.000010497 0.000021054 10 1 0.000074926 -0.000211479 0.000120583 11 1 -0.000030263 -0.000027504 -0.000034457 12 1 0.000008689 0.000039980 0.000034424 13 1 0.000285411 0.000102003 0.000020696 14 1 0.000054359 -0.000298213 -0.000020467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831456 RMS 0.000302424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771414 RMS 0.000163672 Search for a local minimum. Step number 19 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 15 19 DE= -1.27D-04 DEPred=-2.47D-04 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.8607D-01 9.4532D-01 Trust test= 5.12D-01 RLast= 3.15D-01 DXMaxT set to 5.86D-01 ITU= 1 1 1 -1 0 0 0 1 0 0 0 -1 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00044 0.00550 0.01011 0.01731 0.02241 Eigenvalues --- 0.02383 0.03005 0.03281 0.04125 0.04169 Eigenvalues --- 0.04377 0.09660 0.09899 0.10694 0.10955 Eigenvalues --- 0.11496 0.11608 0.11688 0.13589 0.16804 Eigenvalues --- 0.19222 0.20909 0.33394 0.35514 0.35571 Eigenvalues --- 0.36725 0.36940 0.40332 0.40673 0.43483 Eigenvalues --- 0.45613 0.54083 0.58059 0.60854 0.66973 Eigenvalues --- 0.76510 RFO step: Lambda=-4.56484136D-04 EMin=-4.37854705D-04 I= 1 Eig= -4.38D-04 Dot1= 5.44D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.44D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.35D-05. Quartic linear search produced a step of 0.18916. Iteration 1 RMS(Cart)= 0.07860594 RMS(Int)= 0.00312217 Iteration 2 RMS(Cart)= 0.00383871 RMS(Int)= 0.00103037 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00103037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53693 0.00019 0.00012 0.00017 0.00079 2.53772 R2 2.80071 0.00077 -0.00082 0.00288 0.00164 2.80236 R3 2.08016 -0.00014 -0.00001 -0.00024 -0.00025 2.07991 R4 2.73919 -0.00021 -0.00021 0.00472 0.00546 2.74466 R5 2.07853 -0.00012 -0.00003 0.00019 0.00016 2.07869 R6 2.53693 0.00019 0.00012 0.00014 0.00076 2.53769 R7 2.07853 -0.00012 -0.00003 0.00020 0.00017 2.07869 R8 2.80072 0.00077 -0.00082 0.00288 0.00164 2.80236 R9 2.08016 -0.00014 -0.00001 -0.00023 -0.00024 2.07991 R10 2.87314 0.00014 0.00107 -0.00762 -0.00754 2.86560 R11 2.12413 -0.00003 -0.00073 0.00124 0.00051 2.12464 R12 2.12821 -0.00010 -0.00022 0.00099 0.00077 2.12898 R13 2.12413 -0.00003 -0.00073 0.00124 0.00051 2.12464 R14 2.12821 -0.00010 -0.00022 0.00099 0.00077 2.12898 A1 2.14243 -0.00013 -0.00056 -0.00992 -0.01284 2.12959 A2 2.12306 -0.00012 0.00017 0.00546 0.00678 2.12984 A3 2.01718 0.00025 0.00034 0.00407 0.00554 2.02273 A4 2.10335 0.00016 -0.00011 -0.00307 -0.00417 2.09918 A5 2.12911 -0.00007 0.00021 0.00157 0.00228 2.13139 A6 2.05072 -0.00010 -0.00010 0.00149 0.00188 2.05261 A7 2.10335 0.00016 -0.00011 -0.00306 -0.00416 2.09919 A8 2.05072 -0.00010 -0.00010 0.00148 0.00187 2.05260 A9 2.12911 -0.00007 0.00021 0.00158 0.00228 2.13139 A10 2.14243 -0.00013 -0.00056 -0.00991 -0.01283 2.12960 A11 2.12307 -0.00012 0.00018 0.00546 0.00678 2.12985 A12 2.01718 0.00025 0.00034 0.00407 0.00554 2.02272 A13 2.00531 -0.00002 -0.00108 -0.01543 -0.02076 1.98454 A14 1.90457 0.00007 0.00376 -0.00475 0.00025 1.90482 A15 1.88029 0.00001 -0.00160 0.00936 0.00913 1.88942 A16 1.89903 0.00002 0.00004 -0.00012 0.00125 1.90028 A17 1.91037 -0.00015 -0.00071 0.01063 0.01086 1.92123 A18 1.85877 0.00009 -0.00033 0.00151 0.00063 1.85940 A19 2.00531 -0.00002 -0.00108 -0.01543 -0.02076 1.98454 A20 1.90457 0.00007 0.00376 -0.00474 0.00026 1.90482 A21 1.88029 0.00001 -0.00160 0.00936 0.00912 1.88941 A22 1.89903 0.00002 0.00004 -0.00012 0.00125 1.90028 A23 1.91037 -0.00015 -0.00071 0.01062 0.01086 1.92123 A24 1.85877 0.00009 -0.00033 0.00151 0.00063 1.85940 D1 -0.02666 0.00003 -0.00076 -0.01211 -0.01286 -0.03953 D2 3.11502 0.00005 -0.00163 -0.00780 -0.00922 3.10580 D3 -3.13225 -0.00003 0.00091 0.00120 0.00187 -3.13038 D4 0.00943 -0.00001 0.00004 0.00552 0.00551 0.01495 D5 0.27982 -0.00008 0.00813 0.12236 0.12989 0.40971 D6 2.41759 -0.00002 0.01030 0.10765 0.11731 2.53490 D7 -1.85421 0.00012 0.01102 0.11198 0.12311 -1.73111 D8 -2.89576 -0.00003 0.00656 0.10984 0.11606 -2.77970 D9 -0.75799 0.00003 0.00873 0.09513 0.10348 -0.65451 D10 1.25340 0.00017 0.00945 0.09946 0.10928 1.36267 D11 -0.11357 0.00001 -0.00340 -0.04875 -0.05178 -0.16535 D12 3.02794 0.00000 -0.00256 -0.05292 -0.05530 2.97264 D13 3.02794 0.00000 -0.00257 -0.05288 -0.05527 2.97267 D14 -0.11374 -0.00002 -0.00173 -0.05705 -0.05879 -0.17252 D15 -0.02666 0.00003 -0.00077 -0.01204 -0.01281 -0.03947 D16 -3.13225 -0.00003 0.00090 0.00122 0.00188 -3.13037 D17 3.11502 0.00005 -0.00165 -0.00768 -0.00913 3.10589 D18 0.00944 -0.00001 0.00002 0.00558 0.00556 0.01500 D19 0.27982 -0.00008 0.00815 0.12229 0.12984 0.40966 D20 2.41758 -0.00002 0.01032 0.10758 0.11725 2.53484 D21 -1.85421 0.00012 0.01103 0.11190 0.12305 -1.73117 D22 -2.89576 -0.00003 0.00656 0.10983 0.11605 -2.77971 D23 -0.75799 0.00003 0.00874 0.09511 0.10346 -0.65453 D24 1.25339 0.00017 0.00945 0.09943 0.10926 1.36265 D25 -0.38601 0.00012 -0.01130 -0.16902 -0.17998 -0.56600 D26 -2.52676 0.00004 -0.01548 -0.15191 -0.16695 -2.69371 D27 1.73170 0.00001 -0.01472 -0.15950 -0.17447 1.55723 D28 -2.52676 0.00004 -0.01548 -0.15190 -0.16694 -2.69370 D29 1.61568 -0.00005 -0.01966 -0.13478 -0.15390 1.46178 D30 -0.40905 -0.00008 -0.01890 -0.14238 -0.16142 -0.57047 D31 1.73170 0.00001 -0.01472 -0.15949 -0.17446 1.55724 D32 -0.40905 -0.00008 -0.01890 -0.14238 -0.16143 -0.57047 D33 -2.43378 -0.00011 -0.01813 -0.14998 -0.16895 -2.60272 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.258137 0.001800 NO RMS Displacement 0.079225 0.001200 NO Predicted change in Energy=-1.427401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759872 0.419743 -0.114490 2 6 0 0.582939 0.433901 -0.107815 3 6 0 1.301018 1.677757 0.108238 4 6 0 0.642001 2.847806 0.113566 5 6 0 -0.815771 2.930261 -0.145711 6 6 0 -1.560282 1.641212 0.143338 7 1 0 -1.333141 -0.507670 -0.265084 8 1 0 1.178230 -0.477451 -0.266104 9 1 0 2.387748 1.617865 0.267691 10 1 0 1.158482 3.808015 0.264108 11 1 0 -1.255777 3.753005 0.481633 12 1 0 -2.492207 1.610651 -0.484878 13 1 0 -1.897352 1.621921 1.218168 14 1 0 -0.966536 3.231245 -1.220851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342901 0.000000 3 C 2.424763 1.452411 0.000000 4 C 2.812961 2.424755 1.342887 0.000000 5 C 2.511334 2.861754 2.472661 1.482944 0.000000 6 C 1.482943 2.472665 2.861749 2.511336 1.516408 7 H 1.100641 2.140713 3.443001 3.912005 3.478691 8 H 2.141071 1.099996 2.190921 3.389547 3.950068 9 H 3.389553 2.190916 1.099997 2.141061 3.486519 10 H 3.912008 3.442996 2.140703 1.100644 2.199109 11 H 3.422268 3.839893 3.314103 2.134577 1.124310 12 H 2.134581 3.314127 3.839902 3.422272 2.160287 13 H 2.124869 3.053107 3.385946 3.028408 2.177553 14 H 3.028414 3.385979 3.053131 2.124873 1.126609 6 7 8 9 10 6 C 0.000000 7 H 2.199113 0.000000 8 H 3.486521 2.511554 0.000000 9 H 3.950057 4.318190 2.477543 0.000000 10 H 3.478692 5.011324 4.318187 2.511546 0.000000 11 H 2.160286 4.326306 4.937637 4.228459 2.424663 12 H 1.124310 2.424671 4.228492 4.937648 4.326306 13 H 1.126609 2.655848 4.008695 4.389249 3.876514 14 H 2.177556 3.876516 4.389305 4.008737 2.655837 11 12 13 14 11 H 0.000000 12 H 2.655670 0.000000 13 H 2.344274 1.803980 0.000000 14 H 1.803980 2.344281 3.066783 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112502 -1.405650 -0.048416 2 6 0 1.268302 -0.722395 -0.074354 3 6 0 1.268305 0.722383 0.074356 4 6 0 0.112526 1.405645 0.048390 5 6 0 -1.191286 0.736743 -0.179139 6 6 0 -1.191292 -0.736730 0.179149 7 1 0 0.079708 -2.501295 -0.147907 8 1 0 2.239449 -1.220842 -0.210055 9 1 0 2.239454 1.220813 0.210114 10 1 0 0.079742 2.501294 0.147866 11 1 0 -1.983379 1.258015 0.424962 12 1 0 -1.983417 -1.257990 -0.424919 13 1 0 -1.472935 -0.871554 1.261622 14 1 0 -1.472967 0.871578 -1.261600 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1584151 5.0540542 2.6790931 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8508757198 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004427 -0.000001 0.000008 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.278995201321E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0014 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 0.000171124 -0.001893870 0.001856747 2 6 0.001282648 0.000910331 -0.000132661 3 6 -0.000138022 -0.001583164 0.000135403 4 6 0.001718294 0.000814761 -0.001852723 5 6 -0.000631886 0.003887722 0.002869248 6 6 -0.003680073 -0.001397378 -0.002873984 7 1 0.000665574 0.000205614 -0.000169683 8 1 -0.000089513 0.000434892 0.000049420 9 1 -0.000421203 -0.000139590 -0.000052227 10 1 0.000154240 -0.000679658 0.000169876 11 1 -0.000418436 -0.000224476 -0.000342028 12 1 -0.000014818 0.000474772 0.000341667 13 1 0.001079221 0.000249402 -0.000550855 14 1 0.000322852 -0.001059358 0.000551799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003887722 RMS 0.001307701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050745 RMS 0.000602840 Search for a local minimum. Step number 20 out of a maximum of 81 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 16 19 20 ITU= 0 1 1 1 -1 0 0 0 1 0 0 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00549 0.01023 0.01748 0.02240 Eigenvalues --- 0.02730 0.03005 0.04013 0.04122 0.04167 Eigenvalues --- 0.04505 0.09705 0.10761 0.10940 0.11439 Eigenvalues --- 0.11482 0.11607 0.12490 0.13574 0.16892 Eigenvalues --- 0.19203 0.20413 0.35482 0.35666 0.36551 Eigenvalues --- 0.36938 0.40353 0.40673 0.41054 0.43480 Eigenvalues --- 0.49634 0.56874 0.57749 0.61332 0.66939 Eigenvalues --- 1.53612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-7.39160928D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.09864 0.90136 Iteration 1 RMS(Cart)= 0.06200792 RMS(Int)= 0.00173417 Iteration 2 RMS(Cart)= 0.00232875 RMS(Int)= 0.00025031 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00025031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53772 0.00056 -0.00071 0.00064 -0.00019 2.53753 R2 2.80236 0.00172 -0.00148 0.00181 0.00042 2.80277 R3 2.07991 -0.00050 0.00022 -0.00087 -0.00065 2.07926 R4 2.74466 -0.00131 -0.00492 -0.00103 -0.00617 2.73848 R5 2.07869 -0.00042 -0.00015 -0.00030 -0.00044 2.07825 R6 2.53769 0.00058 -0.00069 0.00066 -0.00015 2.53754 R7 2.07869 -0.00042 -0.00015 -0.00030 -0.00045 2.07825 R8 2.80236 0.00172 -0.00148 0.00180 0.00041 2.80277 R9 2.07991 -0.00050 0.00022 -0.00087 -0.00065 2.07926 R10 2.86560 0.00205 0.00680 0.00146 0.00850 2.87409 R11 2.12464 -0.00019 -0.00046 -0.00177 -0.00223 2.12241 R12 2.12898 -0.00085 -0.00070 -0.00082 -0.00152 2.12746 R13 2.12464 -0.00019 -0.00046 -0.00177 -0.00223 2.12241 R14 2.12898 -0.00085 -0.00070 -0.00082 -0.00152 2.12746 A1 2.12959 -0.00010 0.01157 -0.00291 0.00921 2.13880 A2 2.12984 -0.00044 -0.00611 -0.00041 -0.00681 2.12304 A3 2.02273 0.00055 -0.00500 0.00340 -0.00188 2.02085 A4 2.09918 0.00058 0.00376 0.00088 0.00489 2.10407 A5 2.13139 -0.00012 -0.00205 -0.00054 -0.00272 2.12868 A6 2.05261 -0.00046 -0.00170 -0.00035 -0.00217 2.05044 A7 2.09919 0.00057 0.00375 0.00088 0.00488 2.10407 A8 2.05260 -0.00045 -0.00169 -0.00034 -0.00215 2.05044 A9 2.13139 -0.00012 -0.00206 -0.00054 -0.00272 2.12868 A10 2.12960 -0.00010 0.01156 -0.00291 0.00920 2.13879 A11 2.12985 -0.00044 -0.00611 -0.00042 -0.00681 2.12303 A12 2.02272 0.00055 -0.00499 0.00341 -0.00186 2.02086 A13 1.98454 -0.00020 0.01871 -0.00192 0.01781 2.00235 A14 1.90482 0.00074 -0.00022 0.00362 0.00310 1.90792 A15 1.88942 -0.00022 -0.00823 -0.00219 -0.01076 1.87866 A16 1.90028 0.00014 -0.00112 0.00142 -0.00010 1.90018 A17 1.92123 -0.00063 -0.00979 -0.00287 -0.01286 1.90837 A18 1.85940 0.00020 -0.00057 0.00225 0.00183 1.86123 A19 1.98454 -0.00019 0.01871 -0.00192 0.01780 2.00235 A20 1.90482 0.00074 -0.00023 0.00362 0.00310 1.90792 A21 1.88941 -0.00022 -0.00822 -0.00218 -0.01076 1.87866 A22 1.90028 0.00013 -0.00113 0.00142 -0.00010 1.90019 A23 1.92123 -0.00063 -0.00979 -0.00287 -0.01286 1.90837 A24 1.85940 0.00020 -0.00057 0.00225 0.00183 1.86123 D1 -0.03953 0.00016 0.01160 -0.00015 0.01145 -0.02807 D2 3.10580 0.00023 0.00831 -0.00006 0.00820 3.11400 D3 -3.13038 -0.00020 -0.00168 -0.00224 -0.00383 -3.13421 D4 0.01495 -0.00012 -0.00497 -0.00215 -0.00707 0.00787 D5 0.40971 -0.00087 -0.11708 0.01070 -0.10625 0.30346 D6 2.53490 -0.00028 -0.10574 0.01387 -0.09167 2.44323 D7 -1.73111 0.00023 -0.11096 0.01727 -0.09370 -1.82481 D8 -2.77970 -0.00056 -0.10461 0.01257 -0.09196 -2.87166 D9 -0.65451 0.00003 -0.09328 0.01575 -0.07739 -0.73189 D10 1.36267 0.00054 -0.09850 0.01915 -0.07941 1.28326 D11 -0.16535 0.00014 0.04668 -0.00573 0.04087 -0.12448 D12 2.97264 0.00007 0.04985 -0.00581 0.04401 3.01665 D13 2.97267 0.00007 0.04982 -0.00582 0.04397 3.01664 D14 -0.17252 0.00000 0.05299 -0.00590 0.04712 -0.12541 D15 -0.03947 0.00016 0.01155 -0.00016 0.01140 -0.02808 D16 -3.13037 -0.00020 -0.00170 -0.00224 -0.00384 -3.13420 D17 3.10589 0.00023 0.00823 -0.00008 0.00810 3.11400 D18 0.01500 -0.00013 -0.00501 -0.00216 -0.00713 0.00787 D19 0.40966 -0.00087 -0.11703 0.01070 -0.10619 0.30346 D20 2.53484 -0.00028 -0.10569 0.01388 -0.09161 2.44323 D21 -1.73117 0.00023 -0.11091 0.01728 -0.09364 -1.82481 D22 -2.77971 -0.00056 -0.10460 0.01257 -0.09195 -2.87166 D23 -0.65453 0.00003 -0.09326 0.01575 -0.07737 -0.73190 D24 1.36265 0.00054 -0.09848 0.01915 -0.07939 1.28326 D25 -0.56600 0.00130 0.16223 -0.01570 0.14655 -0.41944 D26 -2.69371 0.00038 0.15048 -0.02009 0.13033 -2.56338 D27 1.55723 0.00041 0.15726 -0.02201 0.13537 1.69260 D28 -2.69370 0.00038 0.15047 -0.02010 0.13032 -2.56338 D29 1.46178 -0.00055 0.13872 -0.02449 0.11410 1.57588 D30 -0.57047 -0.00051 0.14550 -0.02640 0.11913 -0.45134 D31 1.55724 0.00041 0.15725 -0.02201 0.13536 1.69260 D32 -0.57047 -0.00051 0.14550 -0.02640 0.11914 -0.45134 D33 -2.60272 -0.00048 0.15228 -0.02831 0.12417 -2.47855 Item Value Threshold Converged? Maximum Force 0.002051 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.202582 0.001800 NO RMS Displacement 0.061833 0.001200 NO Predicted change in Energy=-2.217651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755769 0.412156 -0.086915 2 6 0 0.586910 0.429449 -0.081111 3 6 0 1.306891 1.676519 0.081547 4 6 0 0.650644 2.848039 0.086038 5 6 0 -0.817013 2.941161 -0.106534 6 6 0 -1.570305 1.636818 0.104156 7 1 0 -1.320464 -0.525112 -0.202253 8 1 0 1.181491 -0.488277 -0.198277 9 1 0 2.398834 1.620412 0.199812 10 1 0 1.179986 3.805721 0.201349 11 1 0 -1.234383 3.718136 0.588835 12 1 0 -2.451187 1.609479 -0.592066 13 1 0 -1.985314 1.610716 1.150351 14 1 0 -1.000840 3.313043 -1.153123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342803 0.000000 3 C 2.425193 1.449143 0.000000 4 C 2.818055 2.425196 1.342810 0.000000 5 C 2.529822 2.877558 2.479044 1.483163 0.000000 6 C 1.483164 2.479041 2.877559 2.529822 1.520904 7 H 1.100298 2.136338 3.439582 3.917464 3.503951 8 H 2.139195 1.099761 2.186406 3.390226 3.970324 9 H 3.390224 2.186408 1.099761 2.139201 3.489971 10 H 3.917465 3.439584 2.136342 1.100298 2.197786 11 H 3.408110 3.818560 3.299032 2.136165 1.123132 12 H 2.136166 3.299028 3.818561 3.408110 2.163248 13 H 2.116401 3.086783 3.461977 3.100323 2.171352 14 H 3.100323 3.461976 3.086786 2.116400 1.125806 6 7 8 9 10 6 C 0.000000 7 H 2.197783 0.000000 8 H 3.489968 2.502229 0.000000 9 H 3.970326 4.312553 2.467178 0.000000 10 H 3.503954 5.017097 4.312554 2.502233 0.000000 11 H 2.163248 4.317220 4.914255 4.213318 2.446834 12 H 1.123132 2.446828 4.213312 4.914255 4.317223 13 H 1.125806 2.614063 4.031528 4.486019 3.967087 14 H 2.171352 3.967083 4.486016 4.031528 2.614064 11 12 13 14 11 H 0.000000 12 H 2.705841 0.000000 13 H 2.306603 1.803624 0.000000 14 H 1.803624 2.306604 3.028713 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118400 -1.408539 -0.037015 2 6 0 1.272508 -0.722395 -0.055984 3 6 0 1.272498 0.722416 0.055985 4 6 0 0.118371 1.408543 0.037016 5 6 0 -1.199286 0.748943 -0.131738 6 6 0 -1.199272 -0.748965 0.131738 7 1 0 0.097996 -2.505962 -0.113835 8 1 0 2.246257 -1.223646 -0.156155 9 1 0 2.246238 1.223686 0.156149 10 1 0 0.097951 2.505967 0.113833 11 1 0 -1.948861 1.237250 0.547321 12 1 0 -1.948836 -1.237287 -0.547322 13 1 0 -1.545019 -0.942193 1.185569 14 1 0 -1.545036 0.942164 -1.185570 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1469038 5.0363853 2.6534252 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7232418083 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003485 0.000001 -0.000008 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277131399280E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0014 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 0.000206455 0.000100825 -0.000054487 2 6 -0.000148572 -0.000196033 0.000003000 3 6 0.000091408 0.000234336 -0.000003431 4 6 0.000020524 -0.000236627 0.000054508 5 6 -0.000023930 -0.000265547 -0.000088266 6 6 0.000218017 0.000153646 0.000088624 7 1 -0.000025398 0.000013716 -0.000009183 8 1 0.000022523 -0.000008047 -0.000013081 9 1 0.000017865 -0.000015410 0.000013422 10 1 -0.000025003 0.000014745 0.000009167 11 1 -0.000098910 0.000122184 0.000186359 12 1 -0.000155036 0.000024514 -0.000186559 13 1 -0.000046089 0.000035780 0.000206667 14 1 -0.000053853 0.000021919 -0.000206739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265547 RMS 0.000120638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242516 RMS 0.000072610 Search for a local minimum. Step number 21 out of a maximum of 81 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 13 15 19 20 21 DE= -1.86D-04 DEPred=-2.22D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 9.8565D-01 1.5217D+00 Trust test= 8.40D-01 RLast= 5.07D-01 DXMaxT set to 9.86D-01 ITU= 1 0 1 1 1 -1 0 0 0 1 0 0 0 -1 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00077 0.00550 0.01026 0.01754 0.02241 Eigenvalues --- 0.02716 0.03005 0.03860 0.04124 0.04169 Eigenvalues --- 0.04327 0.09719 0.10682 0.10953 0.11295 Eigenvalues --- 0.11496 0.11608 0.12372 0.13587 0.17656 Eigenvalues --- 0.19220 0.20821 0.34808 0.35509 0.35960 Eigenvalues --- 0.36731 0.36939 0.40415 0.40673 0.43482 Eigenvalues --- 0.49817 0.53944 0.58003 0.60939 0.66967 Eigenvalues --- 0.77223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-7.44757501D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00103 0.05887 -0.05989 Iteration 1 RMS(Cart)= 0.00541800 RMS(Int)= 0.00003646 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00003349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53753 -0.00007 0.00005 -0.00025 -0.00022 2.53731 R2 2.80277 0.00006 0.00010 0.00011 0.00023 2.80300 R3 2.07926 0.00000 -0.00002 0.00001 0.00000 2.07926 R4 2.73848 0.00011 0.00032 0.00029 0.00058 2.73906 R5 2.07825 0.00002 0.00001 -0.00003 -0.00002 2.07822 R6 2.53754 -0.00008 0.00005 -0.00026 -0.00023 2.53731 R7 2.07825 0.00002 0.00001 -0.00003 -0.00002 2.07822 R8 2.80277 0.00006 0.00010 0.00011 0.00023 2.80300 R9 2.07926 0.00000 -0.00002 0.00001 -0.00001 2.07926 R10 2.87409 -0.00024 -0.00044 -0.00023 -0.00064 2.87345 R11 2.12241 0.00024 0.00003 0.00052 0.00055 2.12296 R12 2.12746 0.00021 0.00004 0.00047 0.00051 2.12798 R13 2.12241 0.00024 0.00003 0.00052 0.00055 2.12296 R14 2.12746 0.00021 0.00004 0.00047 0.00051 2.12798 A1 2.13880 0.00010 -0.00076 0.00056 -0.00012 2.13868 A2 2.12304 -0.00002 0.00040 -0.00008 0.00028 2.12332 A3 2.02085 -0.00008 0.00033 -0.00047 -0.00017 2.02068 A4 2.10407 -0.00008 -0.00024 -0.00037 -0.00058 2.10349 A5 2.12868 0.00006 0.00013 0.00048 0.00060 2.12927 A6 2.05044 0.00003 0.00011 -0.00011 -0.00001 2.05043 A7 2.10407 -0.00008 -0.00024 -0.00037 -0.00058 2.10349 A8 2.05044 0.00003 0.00011 -0.00011 -0.00002 2.05043 A9 2.12868 0.00005 0.00013 0.00048 0.00060 2.12927 A10 2.13879 0.00011 -0.00076 0.00056 -0.00012 2.13868 A11 2.12303 -0.00002 0.00040 -0.00008 0.00029 2.12332 A12 2.02086 -0.00008 0.00033 -0.00047 -0.00018 2.02068 A13 2.00235 -0.00003 -0.00123 -0.00036 -0.00144 2.00091 A14 1.90792 0.00002 0.00002 0.00060 0.00058 1.90850 A15 1.87866 0.00003 0.00054 -0.00029 0.00020 1.87886 A16 1.90018 -0.00004 0.00007 -0.00011 -0.00007 1.90011 A17 1.90837 -0.00001 0.00064 -0.00049 0.00011 1.90848 A18 1.86123 0.00003 0.00004 0.00072 0.00078 1.86202 A19 2.00235 -0.00003 -0.00123 -0.00036 -0.00144 2.00091 A20 1.90792 0.00002 0.00002 0.00060 0.00058 1.90850 A21 1.87866 0.00003 0.00054 -0.00029 0.00020 1.87886 A22 1.90019 -0.00004 0.00007 -0.00011 -0.00007 1.90011 A23 1.90837 -0.00001 0.00064 -0.00049 0.00011 1.90848 A24 1.86123 0.00003 0.00004 0.00072 0.00078 1.86202 D1 -0.02807 0.00000 -0.00076 0.00017 -0.00059 -0.02866 D2 3.11400 0.00000 -0.00054 0.00030 -0.00025 3.11375 D3 -3.13421 0.00001 0.00011 -0.00028 -0.00016 -3.13437 D4 0.00787 0.00001 0.00032 -0.00015 0.00017 0.00804 D5 0.30346 0.00004 0.00767 0.00055 0.00824 0.31170 D6 2.44323 -0.00002 0.00693 0.00062 0.00757 2.45080 D7 -1.82481 0.00005 0.00728 0.00163 0.00890 -1.81591 D8 -2.87166 0.00003 0.00686 0.00098 0.00785 -2.86381 D9 -0.73189 -0.00003 0.00612 0.00105 0.00718 -0.72471 D10 1.28326 0.00004 0.00646 0.00206 0.00851 1.29177 D11 -0.12448 -0.00001 -0.00306 -0.00057 -0.00364 -0.12812 D12 3.01665 -0.00001 -0.00327 -0.00069 -0.00397 3.01269 D13 3.01664 -0.00001 -0.00327 -0.00068 -0.00396 3.01269 D14 -0.12541 -0.00001 -0.00347 -0.00081 -0.00428 -0.12969 D15 -0.02808 0.00000 -0.00076 0.00017 -0.00059 -0.02867 D16 -3.13420 0.00001 0.00011 -0.00028 -0.00017 -3.13437 D17 3.11400 0.00000 -0.00054 0.00030 -0.00025 3.11375 D18 0.00787 0.00001 0.00033 -0.00015 0.00017 0.00804 D19 0.30346 0.00004 0.00767 0.00056 0.00825 0.31171 D20 2.44323 -0.00002 0.00693 0.00063 0.00757 2.45080 D21 -1.82481 0.00005 0.00727 0.00164 0.00891 -1.81590 D22 -2.87166 0.00003 0.00686 0.00099 0.00786 -2.86380 D23 -0.73190 -0.00003 0.00612 0.00106 0.00718 -0.72471 D24 1.28326 0.00004 0.00646 0.00207 0.00852 1.29177 D25 -0.41944 -0.00003 -0.01063 -0.00072 -0.01136 -0.43080 D26 -2.56338 0.00000 -0.00987 -0.00117 -0.01105 -2.57442 D27 1.69260 -0.00001 -0.01031 -0.00170 -0.01200 1.68060 D28 -2.56338 0.00000 -0.00986 -0.00117 -0.01105 -2.57442 D29 1.57588 0.00002 -0.00910 -0.00162 -0.01073 1.56514 D30 -0.45134 0.00002 -0.00955 -0.00215 -0.01169 -0.46303 D31 1.69260 -0.00001 -0.01031 -0.00170 -0.01200 1.68060 D32 -0.45134 0.00002 -0.00955 -0.00215 -0.01169 -0.46303 D33 -2.47855 0.00001 -0.00999 -0.00268 -0.01264 -2.49119 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.016532 0.001800 NO RMS Displacement 0.005421 0.001200 NO Predicted change in Energy=-1.468182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755863 0.412906 -0.089068 2 6 0 0.586709 0.429684 -0.083344 3 6 0 1.306583 1.676581 0.083775 4 6 0 0.649947 2.847742 0.088189 5 6 0 -0.817158 2.940546 -0.109591 6 6 0 -1.569849 1.637254 0.107213 7 1 0 -1.321178 -0.523559 -0.207822 8 1 0 1.181486 -0.487434 -0.204104 9 1 0 2.398094 1.620000 0.205641 10 1 0 1.178276 3.805564 0.206922 11 1 0 -1.237045 3.721649 0.580086 12 1 0 -2.455570 1.610037 -0.583323 13 1 0 -1.977206 1.611831 1.156720 14 1 0 -0.997745 3.305461 -1.159484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342689 0.000000 3 C 2.424961 1.449448 0.000000 4 C 2.817118 2.424960 1.342688 0.000000 5 C 2.528466 2.876797 2.478967 1.483283 0.000000 6 C 1.483283 2.478968 2.876797 2.528466 1.520565 7 H 1.100295 2.136399 3.439589 3.916456 3.501957 8 H 2.139432 1.099749 2.186660 3.389892 3.969201 9 H 3.389893 2.186659 1.099749 2.139431 3.490137 10 H 3.916456 3.439589 2.136398 1.100295 2.197770 11 H 3.409851 3.821420 3.301314 2.136917 1.123424 12 H 2.136917 3.301314 3.821419 3.409851 2.163116 13 H 2.116858 3.083649 3.455239 3.093731 2.171345 14 H 3.093731 3.455237 3.083646 2.116857 1.126078 6 7 8 9 10 6 C 0.000000 7 H 2.197771 0.000000 8 H 3.490138 2.502928 0.000000 9 H 3.969201 4.312630 2.467651 0.000000 10 H 3.501956 5.016033 4.312630 2.502928 0.000000 11 H 2.163116 4.318526 4.917380 4.215610 2.445417 12 H 1.123424 2.445419 4.215610 4.917379 4.318525 13 H 1.126078 2.617677 4.029403 4.477484 3.958743 14 H 2.171345 3.958744 4.477483 4.029400 2.617677 11 12 13 14 11 H 0.000000 12 H 2.701339 0.000000 13 H 2.309043 1.804601 0.000000 14 H 1.804600 2.309043 3.031918 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118056 -1.408052 -0.037807 2 6 0 1.272336 -0.722442 -0.057510 3 6 0 1.272340 0.722435 0.057509 4 6 0 0.118063 1.408051 0.037808 5 6 0 -1.198968 0.748113 -0.135505 6 6 0 -1.198972 -0.748106 0.135505 7 1 0 0.096698 -2.505287 -0.116979 8 1 0 2.245944 -1.223308 -0.160803 9 1 0 2.245950 1.223296 0.160803 10 1 0 0.096711 2.505286 0.116983 11 1 0 -1.952783 1.239202 0.537306 12 1 0 -1.952789 -1.239192 -0.537308 13 1 0 -1.538434 -0.935767 1.192671 14 1 0 -1.538427 0.935775 -1.192672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489628 5.0362109 2.6552154 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7312919739 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000299 0.000000 0.000006 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277114002585E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 1.0014 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 -0.000086015 -0.000029074 -0.000044447 2 6 0.000086756 -0.000007197 0.000008116 3 6 0.000050492 -0.000073255 -0.000007967 4 6 -0.000018716 0.000090806 0.000044313 5 6 -0.000005909 -0.000027287 -0.000059562 6 6 0.000020623 0.000018648 0.000059588 7 1 0.000001139 -0.000006982 0.000000635 8 1 -0.000004582 -0.000004432 -0.000001822 9 1 0.000001584 0.000006181 0.000001824 10 1 0.000006699 0.000002542 -0.000000656 11 1 -0.000004853 0.000002389 0.000006103 12 1 -0.000004506 0.000003002 -0.000006095 13 1 -0.000019521 0.000015509 0.000007692 14 1 -0.000023192 0.000009150 -0.000007722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090806 RMS 0.000033359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092723 RMS 0.000018333 Search for a local minimum. Step number 22 out of a maximum of 81 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 13 16 15 19 20 21 22 DE= -1.74D-06 DEPred=-1.47D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 1.6577D+00 1.3629D-01 Trust test= 1.18D+00 RLast= 4.54D-02 DXMaxT set to 9.86D-01 ITU= 1 1 0 1 1 1 -1 0 0 0 1 0 0 0 -1 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00061 0.00550 0.01024 0.01750 0.02241 Eigenvalues --- 0.02711 0.03005 0.03843 0.04124 0.04169 Eigenvalues --- 0.04367 0.09709 0.10611 0.10952 0.11408 Eigenvalues --- 0.11495 0.11608 0.12454 0.13586 0.18438 Eigenvalues --- 0.19219 0.20791 0.35080 0.35507 0.36162 Eigenvalues --- 0.36939 0.37042 0.40432 0.40673 0.43482 Eigenvalues --- 0.48165 0.53649 0.57985 0.60960 0.66965 Eigenvalues --- 0.80330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-3.84297372D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92658 0.09329 0.01912 -0.03899 Iteration 1 RMS(Cart)= 0.00141920 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53731 0.00009 0.00004 0.00011 0.00015 2.53747 R2 2.80300 0.00003 0.00006 0.00003 0.00009 2.80309 R3 2.07926 0.00001 -0.00002 -0.00001 -0.00003 2.07923 R4 2.73906 0.00002 0.00005 -0.00001 0.00003 2.73909 R5 2.07822 0.00000 0.00000 -0.00001 -0.00001 2.07821 R6 2.53731 0.00009 0.00004 0.00012 0.00016 2.53747 R7 2.07822 0.00000 0.00000 -0.00001 -0.00001 2.07821 R8 2.80300 0.00003 0.00006 0.00003 0.00009 2.80309 R9 2.07926 0.00001 -0.00002 -0.00001 -0.00003 2.07923 R10 2.87345 0.00000 -0.00008 0.00003 -0.00004 2.87342 R11 2.12296 0.00001 -0.00006 0.00007 0.00001 2.12297 R12 2.12798 0.00001 -0.00004 0.00004 0.00000 2.12798 R13 2.12296 0.00001 -0.00006 0.00007 0.00001 2.12297 R14 2.12798 0.00001 -0.00004 0.00004 0.00000 2.12798 A1 2.13868 -0.00001 -0.00031 0.00000 -0.00028 2.13839 A2 2.12332 0.00000 0.00011 -0.00006 0.00003 2.12335 A3 2.02068 0.00001 0.00019 0.00006 0.00024 2.02092 A4 2.10349 0.00000 -0.00002 -0.00001 -0.00002 2.10346 A5 2.12927 0.00000 -0.00001 -0.00005 -0.00006 2.12921 A6 2.05043 0.00001 0.00003 0.00005 0.00008 2.05051 A7 2.10349 0.00000 -0.00002 -0.00001 -0.00002 2.10346 A8 2.05043 0.00001 0.00003 0.00005 0.00008 2.05051 A9 2.12927 0.00000 -0.00001 -0.00005 -0.00006 2.12921 A10 2.13868 -0.00001 -0.00031 0.00000 -0.00028 2.13839 A11 2.12332 0.00000 0.00011 -0.00007 0.00003 2.12335 A12 2.02068 0.00001 0.00019 0.00006 0.00024 2.02092 A13 2.00091 0.00001 -0.00035 0.00000 -0.00031 2.00060 A14 1.90850 -0.00001 0.00003 0.00001 0.00003 1.90853 A15 1.87886 0.00001 0.00013 0.00017 0.00028 1.87914 A16 1.90011 -0.00001 0.00005 -0.00008 -0.00004 1.90007 A17 1.90848 -0.00001 0.00016 -0.00006 0.00009 1.90857 A18 1.86202 0.00000 0.00000 -0.00004 -0.00003 1.86199 A19 2.00091 0.00001 -0.00035 0.00000 -0.00031 2.00060 A20 1.90850 -0.00001 0.00003 0.00001 0.00003 1.90853 A21 1.87886 0.00001 0.00013 0.00017 0.00028 1.87914 A22 1.90011 -0.00001 0.00005 -0.00008 -0.00004 1.90007 A23 1.90848 -0.00001 0.00016 -0.00006 0.00009 1.90857 A24 1.86202 0.00000 0.00000 -0.00004 -0.00003 1.86199 D1 -0.02866 0.00000 -0.00023 0.00001 -0.00022 -0.02889 D2 3.11375 0.00000 -0.00018 0.00005 -0.00013 3.11362 D3 -3.13437 0.00000 0.00001 0.00002 0.00003 -3.13434 D4 0.00804 0.00000 0.00006 0.00007 0.00013 0.00817 D5 0.31170 0.00001 0.00235 -0.00001 0.00235 0.31405 D6 2.45080 0.00000 0.00220 -0.00010 0.00210 2.45289 D7 -1.81591 0.00000 0.00228 -0.00005 0.00223 -1.81367 D8 -2.86381 0.00001 0.00212 -0.00002 0.00210 -2.86171 D9 -0.72471 0.00000 0.00197 -0.00012 0.00185 -0.72286 D10 1.29177 0.00000 0.00206 -0.00007 0.00199 1.29375 D11 -0.12812 0.00000 -0.00094 -0.00001 -0.00095 -0.12907 D12 3.01269 0.00000 -0.00099 -0.00005 -0.00104 3.01165 D13 3.01269 0.00000 -0.00099 -0.00005 -0.00104 3.01165 D14 -0.12969 0.00000 -0.00104 -0.00009 -0.00113 -0.13082 D15 -0.02867 0.00000 -0.00023 0.00001 -0.00022 -0.02888 D16 -3.13437 0.00000 0.00001 0.00003 0.00004 -3.13434 D17 3.11375 0.00000 -0.00018 0.00005 -0.00013 3.11362 D18 0.00804 0.00000 0.00006 0.00007 0.00013 0.00817 D19 0.31171 0.00001 0.00235 -0.00001 0.00234 0.31405 D20 2.45080 0.00000 0.00220 -0.00011 0.00209 2.45289 D21 -1.81590 0.00000 0.00228 -0.00006 0.00223 -1.81368 D22 -2.86380 0.00001 0.00212 -0.00003 0.00210 -2.86171 D23 -0.72471 0.00000 0.00197 -0.00012 0.00185 -0.72286 D24 1.29177 0.00000 0.00206 -0.00007 0.00198 1.29375 D25 -0.43080 -0.00002 -0.00327 0.00001 -0.00327 -0.43407 D26 -2.57442 -0.00001 -0.00311 0.00005 -0.00306 -2.57748 D27 1.68060 0.00000 -0.00323 0.00018 -0.00305 1.67755 D28 -2.57442 -0.00001 -0.00311 0.00005 -0.00306 -2.57748 D29 1.56514 0.00000 -0.00295 0.00010 -0.00285 1.56229 D30 -0.46303 0.00001 -0.00307 0.00023 -0.00284 -0.46587 D31 1.68060 0.00000 -0.00323 0.00018 -0.00305 1.67755 D32 -0.46303 0.00001 -0.00307 0.00023 -0.00284 -0.46587 D33 -2.49119 0.00002 -0.00319 0.00036 -0.00283 -2.49402 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004620 0.001800 NO RMS Displacement 0.001419 0.001200 NO Predicted change in Energy=-1.201062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755999 0.412968 -0.089692 2 6 0 0.586654 0.429786 -0.083943 3 6 0 1.306467 1.676577 0.084376 4 6 0 0.649825 2.847831 0.088811 5 6 0 -0.817145 2.940383 -0.110454 6 6 0 -1.569702 1.637324 0.108076 7 1 0 -1.321306 -0.523373 -0.209310 8 1 0 1.181406 -0.487214 -0.205667 9 1 0 2.397862 1.619960 0.207207 10 1 0 1.178050 3.805583 0.208404 11 1 0 -1.237667 3.722543 0.577642 12 1 0 -2.456658 1.610130 -0.580878 13 1 0 -1.975226 1.612204 1.158299 14 1 0 -0.997080 3.303559 -1.161061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342770 0.000000 3 C 2.425030 1.449465 0.000000 4 C 2.817226 2.425031 1.342771 0.000000 5 C 2.528240 2.876535 2.478889 1.483332 0.000000 6 C 1.483332 2.478889 2.876535 2.528240 1.520546 7 H 1.100279 2.136479 3.439654 3.916535 3.501650 8 H 2.139466 1.099743 2.186722 3.389958 3.968840 9 H 3.389958 2.186722 1.099743 2.139466 3.490085 10 H 3.916535 3.439655 2.136479 1.100279 2.197964 11 H 3.410370 3.822053 3.301803 2.136985 1.123427 12 H 2.136985 3.301803 3.822053 3.410370 2.163071 13 H 2.117112 3.082938 3.453544 3.092163 2.171392 14 H 3.092163 3.453545 3.082939 2.117112 1.126077 6 7 8 9 10 6 C 0.000000 7 H 2.197964 0.000000 8 H 3.490085 2.502976 0.000000 9 H 3.968840 4.312722 2.467876 0.000000 10 H 3.501650 5.016087 4.312722 2.502976 0.000000 11 H 2.163071 4.319038 4.918082 4.216058 2.445183 12 H 1.123427 2.445182 4.216058 4.918083 4.319038 13 H 1.126077 2.618903 4.028931 4.475325 3.956812 14 H 2.171392 3.956812 4.475326 4.028932 2.618903 11 12 13 14 11 H 0.000000 12 H 2.700074 0.000000 13 H 2.309694 1.804582 0.000000 14 H 1.804582 2.309694 3.032636 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117948 -1.408099 -0.038053 2 6 0 1.272276 -0.722413 -0.057918 3 6 0 1.272274 0.722416 0.057918 4 6 0 0.117944 1.408099 0.038053 5 6 0 -1.198843 0.747906 -0.136562 6 6 0 -1.198841 -0.747909 0.136562 7 1 0 0.096539 -2.505275 -0.117800 8 1 0 2.245803 -1.223248 -0.162045 9 1 0 2.245800 1.223254 0.162046 10 1 0 0.096532 2.505276 0.117798 11 1 0 -1.953740 1.239712 0.534516 12 1 0 -1.953737 -1.239717 -0.534516 13 1 0 -1.536866 -0.934084 1.194451 14 1 0 -1.536870 0.934080 -1.194450 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487950 5.0363714 2.6555560 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7319478418 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 0.000000 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277112866671E-01 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 1.0014 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 0.000006680 0.000005480 -0.000003516 2 6 -0.000003423 -0.000000434 -0.000000373 3 6 -0.000001633 0.000003764 0.000000354 4 6 -0.000001092 -0.000009128 0.000003538 5 6 0.000008791 -0.000000909 -0.000005112 6 6 0.000005179 -0.000007131 0.000005112 7 1 -0.000002341 0.000000051 0.000000537 8 1 0.000000988 -0.000000602 0.000000130 9 1 0.000001006 -0.000000550 -0.000000134 10 1 -0.000001234 0.000001994 -0.000000524 11 1 -0.000006165 0.000000477 0.000003332 12 1 -0.000003485 0.000005100 -0.000003342 13 1 -0.000000291 0.000003280 0.000003151 14 1 -0.000002982 -0.000001392 -0.000003152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009128 RMS 0.000003702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005698 RMS 0.000002093 Search for a local minimum. Step number 23 out of a maximum of 81 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 13 16 15 19 20 21 22 23 DE= -1.14D-07 DEPred=-1.20D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.18D-02 DXMaxT set to 9.86D-01 ITU= 0 1 1 0 1 1 1 -1 0 0 0 1 0 0 0 -1 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00060 0.00550 0.01025 0.01753 0.02241 Eigenvalues --- 0.02735 0.03005 0.03874 0.04124 0.04169 Eigenvalues --- 0.04379 0.09712 0.10293 0.10952 0.11439 Eigenvalues --- 0.11495 0.11608 0.12426 0.13585 0.18418 Eigenvalues --- 0.19219 0.20783 0.35044 0.35506 0.36098 Eigenvalues --- 0.36939 0.36993 0.40449 0.40673 0.43482 Eigenvalues --- 0.47685 0.53610 0.57980 0.61007 0.66965 Eigenvalues --- 0.84429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.60050808D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.00540 0.02142 -0.02146 0.00182 -0.00718 Iteration 1 RMS(Cart)= 0.00041798 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R2 2.80309 0.00000 0.00002 -0.00002 0.00000 2.80309 R3 2.07923 0.00000 -0.00001 0.00000 0.00000 2.07922 R4 2.73909 0.00000 0.00002 -0.00001 0.00002 2.73911 R5 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R6 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R7 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R8 2.80309 0.00000 0.00002 -0.00002 0.00000 2.80309 R9 2.07923 0.00000 -0.00001 0.00000 0.00000 2.07922 R10 2.87342 -0.00001 -0.00003 0.00002 0.00000 2.87341 R11 2.12297 0.00000 0.00001 0.00000 0.00000 2.12297 R12 2.12798 0.00000 0.00001 0.00000 0.00001 2.12798 R13 2.12297 0.00000 0.00001 0.00000 0.00000 2.12297 R14 2.12798 0.00000 0.00001 -0.00001 0.00001 2.12798 A1 2.13839 0.00000 -0.00005 0.00000 -0.00005 2.13834 A2 2.12335 0.00000 0.00002 0.00001 0.00003 2.12338 A3 2.02092 0.00000 0.00003 -0.00001 0.00002 2.02094 A4 2.10346 0.00000 -0.00002 0.00000 -0.00002 2.10344 A5 2.12921 0.00000 0.00002 0.00000 0.00002 2.12923 A6 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A7 2.10346 0.00000 -0.00002 0.00000 -0.00002 2.10344 A8 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A9 2.12921 0.00000 0.00002 0.00000 0.00002 2.12923 A10 2.13839 0.00000 -0.00005 0.00000 -0.00005 2.13834 A11 2.12335 0.00000 0.00002 0.00001 0.00003 2.12338 A12 2.02092 0.00000 0.00003 -0.00001 0.00002 2.02094 A13 2.00060 0.00000 -0.00009 -0.00001 -0.00010 2.00050 A14 1.90853 0.00000 0.00003 0.00005 0.00009 1.90862 A15 1.87914 0.00000 0.00001 0.00001 0.00003 1.87917 A16 1.90007 0.00000 0.00001 -0.00003 -0.00003 1.90005 A17 1.90857 0.00000 0.00001 -0.00002 -0.00001 1.90856 A18 1.86199 0.00000 0.00004 -0.00001 0.00003 1.86201 A19 2.00060 0.00000 -0.00009 -0.00001 -0.00010 2.00050 A20 1.90853 0.00000 0.00003 0.00005 0.00009 1.90862 A21 1.87914 0.00000 0.00001 0.00001 0.00003 1.87917 A22 1.90007 0.00000 0.00001 -0.00003 -0.00003 1.90005 A23 1.90857 0.00000 0.00001 -0.00002 -0.00001 1.90856 A24 1.86199 0.00000 0.00004 -0.00001 0.00003 1.86201 D1 -0.02889 0.00000 -0.00005 -0.00001 -0.00005 -0.02894 D2 3.11362 0.00000 -0.00003 -0.00002 -0.00005 3.11357 D3 -3.13434 0.00000 -0.00001 0.00003 0.00002 -3.13432 D4 0.00817 0.00000 0.00001 0.00001 0.00002 0.00819 D5 0.31405 0.00000 0.00060 0.00004 0.00064 0.31469 D6 2.45289 0.00000 0.00057 0.00003 0.00060 2.45349 D7 -1.81367 0.00000 0.00063 0.00006 0.00069 -1.81298 D8 -2.86171 0.00000 0.00056 0.00001 0.00057 -2.86114 D9 -0.72286 0.00000 0.00053 0.00000 0.00053 -0.72233 D10 1.29375 0.00000 0.00060 0.00002 0.00062 1.29438 D11 -0.12907 0.00000 -0.00026 -0.00001 -0.00027 -0.12934 D12 3.01165 0.00000 -0.00027 0.00000 -0.00027 3.01138 D13 3.01165 0.00000 -0.00027 0.00000 -0.00027 3.01138 D14 -0.13082 0.00000 -0.00029 0.00002 -0.00027 -0.13109 D15 -0.02888 0.00000 -0.00005 -0.00001 -0.00006 -0.02894 D16 -3.13434 0.00000 -0.00001 0.00003 0.00002 -3.13432 D17 3.11362 0.00000 -0.00003 -0.00003 -0.00006 3.11357 D18 0.00817 0.00000 0.00001 0.00001 0.00002 0.00819 D19 0.31405 0.00000 0.00060 0.00004 0.00064 0.31469 D20 2.45289 0.00000 0.00057 0.00004 0.00060 2.45349 D21 -1.81368 0.00000 0.00063 0.00006 0.00069 -1.81298 D22 -2.86171 0.00000 0.00056 0.00001 0.00057 -2.86114 D23 -0.72286 0.00000 0.00053 0.00000 0.00053 -0.72233 D24 1.29375 0.00000 0.00060 0.00003 0.00062 1.29438 D25 -0.43407 0.00000 -0.00083 -0.00006 -0.00089 -0.43495 D26 -2.57748 0.00000 -0.00081 -0.00010 -0.00091 -2.57839 D27 1.67755 0.00000 -0.00087 -0.00006 -0.00092 1.67662 D28 -2.57748 0.00000 -0.00081 -0.00010 -0.00091 -2.57839 D29 1.56229 0.00000 -0.00080 -0.00014 -0.00093 1.56136 D30 -0.46587 0.00000 -0.00085 -0.00010 -0.00095 -0.46681 D31 1.67755 0.00000 -0.00087 -0.00006 -0.00092 1.67662 D32 -0.46587 0.00000 -0.00085 -0.00010 -0.00095 -0.46681 D33 -2.49402 0.00000 -0.00090 -0.00006 -0.00096 -2.49498 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001337 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-5.402906D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4495 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4833 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1003 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5205 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(5,14) 1.1261 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1234 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.5209 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6592 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.7901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5196 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.995 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4854 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5196 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.4854 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.995 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.5209 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6591 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.7901 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.6258 -DE/DX = 0.0 ! ! A14 A(4,5,11) 109.3509 -DE/DX = 0.0 ! ! A15 A(4,5,14) 107.6669 -DE/DX = 0.0 ! ! A16 A(6,5,11) 108.866 -DE/DX = 0.0 ! ! A17 A(6,5,14) 109.353 -DE/DX = 0.0 ! ! A18 A(11,5,14) 106.6839 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.6258 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.3509 -DE/DX = 0.0 ! ! A21 A(1,6,13) 107.6669 -DE/DX = 0.0 ! ! A22 A(5,6,12) 108.866 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.353 -DE/DX = 0.0 ! ! A24 A(12,6,13) 106.6839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6551 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.3974 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5844 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 17.9938 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 140.5405 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -103.9159 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -163.9636 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -41.417 -DE/DX = 0.0 ! ! D10 D(7,1,6,13) 74.1267 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -7.3953 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 172.5547 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 172.5546 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -7.4954 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.655 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -179.5843 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 178.3974 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.468 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 17.9937 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 140.5404 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -103.916 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -163.9637 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -41.4171 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 74.1266 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -24.8702 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -147.6787 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 96.1164 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -147.6787 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 89.5127 -DE/DX = 0.0 ! ! D30 D(11,5,6,13) -26.6921 -DE/DX = 0.0 ! ! D31 D(14,5,6,1) 96.1164 -DE/DX = 0.0 ! ! D32 D(14,5,6,12) -26.6921 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -142.897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755999 0.412968 -0.089692 2 6 0 0.586654 0.429786 -0.083943 3 6 0 1.306467 1.676577 0.084376 4 6 0 0.649825 2.847831 0.088811 5 6 0 -0.817145 2.940383 -0.110454 6 6 0 -1.569702 1.637324 0.108076 7 1 0 -1.321306 -0.523373 -0.209310 8 1 0 1.181406 -0.487214 -0.205667 9 1 0 2.397862 1.619960 0.207207 10 1 0 1.178050 3.805583 0.208404 11 1 0 -1.237667 3.722543 0.577642 12 1 0 -2.456658 1.610130 -0.580878 13 1 0 -1.975226 1.612204 1.158299 14 1 0 -0.997080 3.303559 -1.161061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342770 0.000000 3 C 2.425030 1.449465 0.000000 4 C 2.817226 2.425031 1.342771 0.000000 5 C 2.528240 2.876535 2.478889 1.483332 0.000000 6 C 1.483332 2.478889 2.876535 2.528240 1.520546 7 H 1.100279 2.136479 3.439654 3.916535 3.501650 8 H 2.139466 1.099743 2.186722 3.389958 3.968840 9 H 3.389958 2.186722 1.099743 2.139466 3.490085 10 H 3.916535 3.439655 2.136479 1.100279 2.197964 11 H 3.410370 3.822053 3.301803 2.136985 1.123427 12 H 2.136985 3.301803 3.822053 3.410370 2.163071 13 H 2.117112 3.082938 3.453544 3.092163 2.171392 14 H 3.092163 3.453545 3.082939 2.117112 1.126077 6 7 8 9 10 6 C 0.000000 7 H 2.197964 0.000000 8 H 3.490085 2.502976 0.000000 9 H 3.968840 4.312722 2.467876 0.000000 10 H 3.501650 5.016087 4.312722 2.502976 0.000000 11 H 2.163071 4.319038 4.918082 4.216058 2.445183 12 H 1.123427 2.445182 4.216058 4.918083 4.319038 13 H 1.126077 2.618903 4.028931 4.475325 3.956812 14 H 2.171392 3.956812 4.475326 4.028932 2.618903 11 12 13 14 11 H 0.000000 12 H 2.700074 0.000000 13 H 2.309694 1.804582 0.000000 14 H 1.804582 2.309694 3.032636 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117948 -1.408099 -0.038053 2 6 0 1.272276 -0.722413 -0.057918 3 6 0 1.272274 0.722416 0.057918 4 6 0 0.117944 1.408099 0.038053 5 6 0 -1.198843 0.747906 -0.136562 6 6 0 -1.198841 -0.747909 0.136562 7 1 0 0.096539 -2.505275 -0.117800 8 1 0 2.245803 -1.223248 -0.162045 9 1 0 2.245800 1.223254 0.162046 10 1 0 0.096532 2.505276 0.117798 11 1 0 -1.953740 1.239712 0.534516 12 1 0 -1.953737 -1.239717 -0.534516 13 1 0 -1.536866 -0.934084 1.194451 14 1 0 -1.536870 0.934080 -1.194450 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487950 5.0363714 2.6555560 ********************************************************************** 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) Virtual (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 -- -1.42070 -1.15738 -1.15730 -0.87773 -0.83007 Alpha occ. eigenvalues -- -0.63835 -0.61852 -0.56626 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46146 -0.43088 -0.41918 -0.41669 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01680 0.08255 0.14004 0.14309 0.14805 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154909 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140041 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154909 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129134 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129134 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 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 0.877240 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872732 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872732 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877240 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913751 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912193 0.000000 14 H 0.000000 0.912193 Mulliken charges: 1 1 C -0.154909 2 C -0.140041 3 C -0.140041 4 C -0.154909 5 C -0.129134 6 C -0.129134 7 H 0.122760 8 H 0.127268 9 H 0.127268 10 H 0.122760 11 H 0.086249 12 H 0.086249 13 H 0.087807 14 H 0.087807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032149 2 C -0.012773 3 C -0.012773 4 C -0.032149 5 C 0.044922 6 C 0.044922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4315 Y= 0.0000 Z= 0.0000 Tot= 0.4315 N-N= 1.317319478418D+02 E-N=-2.214825662381D+02 KE=-2.018625830552D+01 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RAM1|ZDO|C6H8|JB713|11-Dec-2015|0| |# opt=(calcfc,noeigen) freq am1 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,-0.7559986524,0.4129675773,-0.0896916 374|C,0.5866541112,0.4297859694,-0.0839432741|C,1.3064671347,1.6765767 714,0.0843756878|C,0.6498253552,2.8478306019,0.0888105421|C,-0.8171449 84,2.9403829455,-0.1104536573|C,-1.5697019723,1.6373241894,0.108075922 3|H,-1.321306437,-0.5233725051,-0.2093104454|H,1.1814059878,-0.4872136 601,-0.2056674352|H,2.3978615706,1.6199598622,0.2072070434|H,1.1780501 886,3.8055833011,0.2084038259|H,-1.2376665087,3.7225426806,0.577642134 1|H,-2.4566582131,1.610129609,-0.5808776911|H,-1.975226073,1.612204247 9,1.1582989432|H,-0.9970801175,3.3035594595,-1.1610607982||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0277113|RMSD=2.211e-009|RMSF=3.702e-006|D ipole=-0.1470231,0.0848943,-0.0000966|PG=C01 [X(C6H8)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 12:47:38 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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: "D:\Transition states\Cyclohexadieneam1Correct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7559986524,0.4129675773,-0.0896916374 C,0,0.5866541112,0.4297859694,-0.0839432741 C,0,1.3064671347,1.6765767714,0.0843756878 C,0,0.6498253552,2.8478306019,0.0888105421 C,0,-0.817144984,2.9403829455,-0.1104536573 C,0,-1.5697019723,1.6373241894,0.1080759223 H,0,-1.321306437,-0.5233725051,-0.2093104454 H,0,1.1814059878,-0.4872136601,-0.2056674352 H,0,2.3978615706,1.6199598622,0.2072070434 H,0,1.1780501886,3.8055833011,0.2084038259 H,0,-1.2376665087,3.7225426806,0.5776421341 H,0,-2.4566582131,1.610129609,-0.5808776911 H,0,-1.975226073,1.6122042479,1.1582989432 H,0,-0.9970801175,3.3035594595,-1.1610607982 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4833 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1003 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4495 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3428 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4833 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1003 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5205 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.1234 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1234 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.5209 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6592 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.7901 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5196 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.995 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4854 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5196 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.4854 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.995 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.5209 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6591 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 115.7901 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 114.6258 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 109.3509 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 107.6669 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 108.866 calculate D2E/DX2 analytically ! ! A17 A(6,5,14) 109.353 calculate D2E/DX2 analytically ! ! A18 A(11,5,14) 106.6839 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 114.6258 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 109.3509 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 107.6669 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 108.866 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 109.353 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 106.6839 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6551 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.3974 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5844 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.468 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 17.9938 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 140.5405 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -103.9159 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -163.9636 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -41.417 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,13) 74.1267 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -7.3953 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 172.5547 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 172.5546 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -7.4954 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.655 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -179.5843 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 178.3974 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) 0.468 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 17.9937 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 140.5404 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -103.916 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -163.9637 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -41.4171 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 74.1266 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -24.8702 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -147.6787 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,13) 96.1164 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -147.6787 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 89.5127 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,13) -26.6921 calculate D2E/DX2 analytically ! ! D31 D(14,5,6,1) 96.1164 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,12) -26.6921 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,13) -142.897 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 -0.755999 0.412968 -0.089692 2 6 0 0.586654 0.429786 -0.083943 3 6 0 1.306467 1.676577 0.084376 4 6 0 0.649825 2.847831 0.088811 5 6 0 -0.817145 2.940383 -0.110454 6 6 0 -1.569702 1.637324 0.108076 7 1 0 -1.321306 -0.523373 -0.209310 8 1 0 1.181406 -0.487214 -0.205667 9 1 0 2.397862 1.619960 0.207207 10 1 0 1.178050 3.805583 0.208404 11 1 0 -1.237667 3.722543 0.577642 12 1 0 -2.456658 1.610130 -0.580878 13 1 0 -1.975226 1.612204 1.158299 14 1 0 -0.997080 3.303559 -1.161061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342770 0.000000 3 C 2.425030 1.449465 0.000000 4 C 2.817226 2.425031 1.342771 0.000000 5 C 2.528240 2.876535 2.478889 1.483332 0.000000 6 C 1.483332 2.478889 2.876535 2.528240 1.520546 7 H 1.100279 2.136479 3.439654 3.916535 3.501650 8 H 2.139466 1.099743 2.186722 3.389958 3.968840 9 H 3.389958 2.186722 1.099743 2.139466 3.490085 10 H 3.916535 3.439655 2.136479 1.100279 2.197964 11 H 3.410370 3.822053 3.301803 2.136985 1.123427 12 H 2.136985 3.301803 3.822053 3.410370 2.163071 13 H 2.117112 3.082938 3.453544 3.092163 2.171392 14 H 3.092163 3.453545 3.082939 2.117112 1.126077 6 7 8 9 10 6 C 0.000000 7 H 2.197964 0.000000 8 H 3.490085 2.502976 0.000000 9 H 3.968840 4.312722 2.467876 0.000000 10 H 3.501650 5.016087 4.312722 2.502976 0.000000 11 H 2.163071 4.319038 4.918082 4.216058 2.445183 12 H 1.123427 2.445182 4.216058 4.918083 4.319038 13 H 1.126077 2.618903 4.028931 4.475325 3.956812 14 H 2.171392 3.956812 4.475326 4.028932 2.618903 11 12 13 14 11 H 0.000000 12 H 2.700074 0.000000 13 H 2.309694 1.804582 0.000000 14 H 1.804582 2.309694 3.032636 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117948 -1.408099 -0.038053 2 6 0 1.272276 -0.722413 -0.057918 3 6 0 1.272274 0.722416 0.057918 4 6 0 0.117944 1.408099 0.038053 5 6 0 -1.198843 0.747906 -0.136562 6 6 0 -1.198841 -0.747909 0.136562 7 1 0 0.096539 -2.505275 -0.117800 8 1 0 2.245803 -1.223248 -0.162045 9 1 0 2.245800 1.223254 0.162046 10 1 0 0.096532 2.505276 0.117798 11 1 0 -1.953740 1.239712 0.534516 12 1 0 -1.953737 -1.239717 -0.534516 13 1 0 -1.536866 -0.934084 1.194451 14 1 0 -1.536870 0.934080 -1.194450 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487950 5.0363714 2.6555560 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7319478418 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "D:\Transition states\Cyclohexadieneam1Correct.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=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277112866675E-01 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.10D-01 Max=3.40D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.10D-02 Max=2.06D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.89D-03 Max=2.46D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.53D-04 Max=3.30D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.04D-05 Max=3.20D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=5.56D-06 Max=3.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=7.85D-07 Max=3.87D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 15 RMS=7.33D-08 Max=3.21D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.76D-09 Max=3.36D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 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) Virtual (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 -- -1.42070 -1.15738 -1.15730 -0.87773 -0.83007 Alpha occ. eigenvalues -- -0.63835 -0.61852 -0.56626 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46146 -0.43088 -0.41918 -0.41669 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01680 0.08255 0.14004 0.14309 0.14805 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154909 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140041 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154909 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129134 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129134 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 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 0.877240 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872732 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872732 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877240 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913751 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912193 0.000000 14 H 0.000000 0.912193 Mulliken charges: 1 1 C -0.154909 2 C -0.140041 3 C -0.140041 4 C -0.154909 5 C -0.129134 6 C -0.129134 7 H 0.122760 8 H 0.127268 9 H 0.127268 10 H 0.122760 11 H 0.086249 12 H 0.086249 13 H 0.087807 14 H 0.087807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032149 2 C -0.012773 3 C -0.012773 4 C -0.032149 5 C 0.044922 6 C 0.044922 APT charges: 1 1 C -0.110676 2 C -0.120928 3 C -0.120928 4 C -0.110675 5 C -0.043835 6 C -0.043835 7 H 0.102463 8 H 0.109506 9 H 0.109506 10 H 0.102463 11 H 0.033531 12 H 0.033531 13 H 0.029938 14 H 0.029938 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008212 2 C -0.011422 3 C -0.011422 4 C -0.008212 5 C 0.019634 6 C 0.019634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4315 Y= 0.0000 Z= 0.0000 Tot= 0.4315 N-N= 1.317319478418D+02 E-N=-2.214825662378D+02 KE=-2.018625830563D+01 Exact polarizability: 64.545 0.000 62.623 0.000 0.270 23.763 Approx polarizability: 48.624 0.000 41.920 0.000 0.525 15.854 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 --- -0.5985 -0.3130 -0.0426 0.3208 0.7531 1.6014 Low frequencies --- 99.2731 276.7668 457.5392 Diagonal vibrational polarizability: 0.4747356 0.4365303 4.4730565 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 -- 99.2731 276.7668 457.5392 Red. masses -- 1.6772 2.0819 1.9361 Frc consts -- 0.0097 0.0940 0.2388 IR Inten -- 0.0710 0.0871 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.06 0.00 0.00 0.18 -0.01 0.01 -0.12 2 6 0.01 0.00 0.08 -0.01 0.01 -0.12 0.01 -0.01 0.17 3 6 0.01 0.00 -0.08 0.01 0.01 -0.12 0.01 0.01 -0.17 4 6 0.01 0.00 -0.06 0.00 0.00 0.18 -0.01 -0.01 0.12 5 6 -0.02 0.03 0.14 0.03 0.00 -0.05 0.00 0.00 0.00 6 6 -0.02 -0.03 -0.14 -0.03 0.00 -0.05 0.00 0.00 0.00 7 1 0.03 -0.01 0.17 0.03 -0.03 0.49 -0.02 0.01 -0.19 8 1 0.02 -0.02 0.21 -0.02 0.00 -0.18 0.03 -0.06 0.57 9 1 0.02 0.02 -0.21 0.02 0.00 -0.18 0.03 0.06 -0.57 10 1 0.03 0.01 -0.17 -0.03 -0.03 0.49 -0.02 -0.01 0.19 11 1 0.15 -0.07 0.41 -0.14 0.00 -0.25 -0.14 -0.01 -0.16 12 1 0.15 0.07 -0.41 0.14 0.00 -0.25 -0.14 0.01 0.16 13 1 -0.28 -0.23 -0.26 -0.28 -0.03 -0.14 0.21 0.03 0.07 14 1 -0.28 0.23 0.26 0.28 -0.03 -0.14 0.21 -0.03 -0.07 4 5 6 A A A Frequencies -- 544.9274 601.0901 721.5637 Red. masses -- 3.6945 5.9225 1.2071 Frc consts -- 0.6464 1.2608 0.3703 IR Inten -- 4.0198 0.1194 56.9624 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.03 -0.01 0.37 0.01 0.03 0.01 0.02 2 6 0.15 -0.14 -0.02 0.22 0.02 0.00 0.05 -0.04 0.03 3 6 -0.15 -0.14 -0.02 0.22 -0.02 0.00 -0.05 -0.04 0.03 4 6 -0.11 -0.05 0.03 -0.01 -0.37 -0.01 -0.03 0.01 0.02 5 6 -0.18 0.17 -0.05 -0.19 -0.04 -0.03 -0.02 0.03 0.04 6 6 0.18 0.17 -0.05 -0.19 0.04 0.03 0.02 0.03 0.04 7 1 -0.08 -0.06 0.26 -0.06 0.36 -0.12 -0.07 0.04 -0.40 8 1 0.20 -0.05 0.11 0.08 -0.22 -0.05 0.04 0.02 -0.34 9 1 -0.20 -0.05 0.11 0.08 0.22 0.05 -0.04 0.02 -0.34 10 1 0.08 -0.06 0.26 -0.06 -0.36 0.12 0.07 0.04 -0.40 11 1 -0.12 0.04 0.11 -0.06 0.15 -0.02 -0.21 0.10 -0.24 12 1 0.12 0.04 0.11 -0.06 -0.15 0.02 0.21 0.10 -0.24 13 1 0.35 0.30 0.04 -0.20 -0.01 0.02 -0.25 -0.13 -0.09 14 1 -0.35 0.30 0.04 -0.20 0.01 -0.02 0.25 -0.13 -0.09 7 8 9 A A A Frequencies -- 828.3760 836.2012 967.6477 Red. masses -- 1.3560 1.2377 1.3778 Frc consts -- 0.5482 0.5099 0.7601 IR Inten -- 31.2807 0.2166 0.2247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.02 -0.05 -0.01 0.01 -0.10 2 6 -0.04 0.03 0.05 0.01 0.01 -0.07 0.00 -0.01 0.08 3 6 0.04 0.03 0.05 0.01 -0.01 0.07 0.00 -0.01 0.08 4 6 0.00 -0.04 0.06 0.00 -0.02 0.05 0.01 0.01 -0.10 5 6 -0.01 0.00 -0.08 -0.01 0.00 0.05 -0.01 0.01 0.02 6 6 0.01 0.00 -0.08 -0.01 0.00 -0.05 0.01 0.01 0.02 7 1 0.03 -0.02 -0.16 0.05 -0.03 0.62 0.02 -0.04 0.50 8 1 -0.08 0.07 -0.49 0.02 -0.02 0.16 -0.02 0.04 -0.42 9 1 0.08 0.07 -0.49 0.02 0.02 -0.16 0.02 0.04 -0.42 10 1 -0.03 -0.02 -0.16 0.05 0.03 -0.62 -0.02 -0.04 0.50 11 1 0.11 -0.16 0.19 -0.14 0.00 -0.11 0.00 0.11 -0.06 12 1 -0.11 -0.16 0.19 -0.14 0.00 0.11 0.00 0.11 -0.06 13 1 0.18 0.31 0.05 0.20 0.00 0.03 0.02 -0.19 -0.02 14 1 -0.18 0.31 0.05 0.20 0.00 -0.03 -0.02 -0.19 -0.02 10 11 12 A A A Frequencies -- 973.3906 982.6744 1042.3413 Red. masses -- 4.2526 1.5341 2.1888 Frc consts -- 2.3740 0.8728 1.4011 IR Inten -- 0.9560 0.1619 0.1100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.02 0.00 0.00 0.03 0.07 -0.07 0.07 2 6 0.21 -0.12 0.00 -0.01 0.01 -0.14 0.03 0.02 -0.04 3 6 -0.21 -0.12 0.00 -0.01 -0.01 0.14 0.03 -0.02 0.04 4 6 0.00 0.23 0.02 0.00 0.00 -0.03 0.07 0.07 -0.07 5 6 0.16 -0.10 -0.04 0.02 -0.02 -0.05 -0.13 0.13 0.06 6 6 -0.16 -0.10 -0.04 0.02 0.02 0.05 -0.13 -0.13 -0.06 7 1 -0.08 0.21 0.05 -0.04 0.02 -0.15 0.38 -0.05 -0.25 8 1 0.17 -0.12 -0.17 0.04 -0.04 0.63 0.10 0.11 0.10 9 1 -0.17 -0.12 -0.17 0.04 0.04 -0.63 0.10 -0.11 -0.10 10 1 0.08 0.21 0.05 -0.04 -0.02 0.15 0.38 0.05 0.25 11 1 0.28 -0.27 0.25 0.14 0.00 0.09 -0.26 0.24 -0.22 12 1 -0.28 -0.27 0.25 0.14 0.00 -0.09 -0.26 -0.24 0.22 13 1 0.01 0.07 0.06 -0.17 0.01 -0.02 0.15 -0.03 0.05 14 1 -0.01 0.07 0.06 -0.17 -0.01 0.02 0.15 0.03 -0.05 13 14 15 A A A Frequencies -- 1076.2874 1098.9516 1156.3853 Red. masses -- 1.9322 1.5017 2.2750 Frc consts -- 1.3187 1.0685 1.7924 IR Inten -- 1.0134 1.8409 0.0453 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.09 0.00 -0.02 0.12 0.02 2 6 0.00 0.02 0.04 -0.05 -0.01 0.01 -0.12 0.14 0.02 3 6 0.00 -0.02 -0.04 0.05 -0.01 0.01 -0.12 -0.14 -0.02 4 6 0.03 0.03 0.12 0.04 0.09 0.00 -0.02 -0.12 -0.02 5 6 -0.05 0.07 -0.14 -0.10 -0.02 -0.01 0.07 -0.01 0.02 6 6 -0.05 -0.07 0.14 0.10 -0.02 -0.01 0.07 0.01 -0.02 7 1 0.30 -0.06 0.25 -0.11 0.08 0.02 0.56 0.12 -0.06 8 1 0.06 0.14 -0.03 -0.24 -0.38 -0.01 -0.07 0.24 0.01 9 1 0.06 -0.14 0.03 0.24 -0.38 -0.01 -0.07 -0.24 -0.01 10 1 0.30 0.06 -0.25 0.11 0.08 0.02 0.56 -0.12 0.06 11 1 0.25 0.22 0.10 -0.32 -0.35 -0.04 0.11 -0.02 0.05 12 1 0.25 -0.22 -0.10 0.32 -0.35 -0.04 0.11 0.02 -0.05 13 1 -0.39 -0.05 -0.01 0.15 -0.11 0.00 0.19 -0.05 0.02 14 1 -0.39 0.05 0.01 -0.15 -0.11 0.00 0.19 0.05 -0.02 16 17 18 A A A Frequencies -- 1172.0853 1180.9761 1202.9569 Red. masses -- 1.1388 1.1525 1.0642 Frc consts -- 0.9218 0.9471 0.9074 IR Inten -- 3.2771 0.6150 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.00 0.01 -0.01 0.02 0.00 0.00 2 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 4 6 0.00 0.01 0.06 0.00 -0.01 0.01 0.02 0.00 0.00 5 6 -0.01 0.00 -0.04 0.01 -0.02 0.08 -0.02 -0.04 0.00 6 6 0.01 0.00 -0.04 0.01 0.02 -0.08 -0.02 0.04 0.00 7 1 -0.06 0.02 -0.10 -0.12 0.01 0.00 -0.21 0.01 0.01 8 1 -0.04 -0.06 -0.03 0.03 0.09 0.01 0.30 0.59 0.02 9 1 0.04 -0.06 -0.03 0.03 -0.09 -0.01 0.30 -0.59 -0.02 10 1 0.06 0.02 -0.10 -0.12 -0.01 0.00 -0.21 -0.01 -0.01 11 1 0.22 0.30 0.01 0.23 0.47 -0.05 -0.08 -0.11 0.00 12 1 -0.22 0.30 0.01 0.23 -0.47 0.05 -0.08 0.11 0.00 13 1 0.34 -0.47 -0.01 -0.04 0.44 -0.01 -0.02 -0.04 -0.01 14 1 -0.34 -0.47 -0.01 -0.04 -0.44 0.01 -0.02 0.04 0.01 19 20 21 A A A Frequencies -- 1223.0057 1246.3817 1345.3118 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3753 IR Inten -- 0.1506 0.4622 0.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 -0.02 -0.01 0.07 -0.02 -0.01 2 6 0.01 -0.01 0.00 0.02 0.00 0.00 0.03 0.06 0.01 3 6 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.03 0.06 0.01 4 6 -0.02 0.01 0.00 0.00 0.02 0.01 -0.07 -0.02 -0.01 5 6 0.00 0.01 0.01 0.00 -0.04 0.02 -0.02 -0.04 0.00 6 6 0.00 0.01 0.01 0.00 0.04 -0.02 0.02 -0.04 0.00 7 1 0.58 0.00 -0.04 0.26 -0.02 -0.01 -0.39 -0.01 0.03 8 1 -0.15 -0.33 -0.02 0.01 -0.01 0.00 -0.20 -0.38 -0.02 9 1 0.15 -0.33 -0.02 0.01 0.01 0.00 0.20 -0.38 -0.02 10 1 -0.58 0.00 -0.04 0.26 0.02 0.01 0.39 -0.01 0.03 11 1 0.06 0.15 -0.02 -0.23 -0.31 -0.03 0.18 0.21 0.04 12 1 -0.06 0.15 -0.02 -0.23 0.31 0.03 -0.18 0.21 0.04 13 1 -0.04 0.08 0.00 -0.30 0.43 -0.05 -0.19 0.18 -0.03 14 1 0.04 0.08 0.00 -0.30 -0.43 0.05 0.19 0.18 -0.03 22 23 24 A A A Frequencies -- 1383.2469 1389.6733 1427.8329 Red. masses -- 1.1227 1.1473 2.8352 Frc consts -- 1.2656 1.3054 3.4056 IR Inten -- 0.2484 2.7056 0.0540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.07 0.00 2 6 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.02 0.07 0.01 3 6 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.07 -0.01 4 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.07 0.00 5 6 -0.05 0.05 -0.02 0.07 0.00 0.02 0.07 0.26 -0.01 6 6 0.05 0.05 -0.02 0.07 0.00 -0.02 0.07 -0.26 0.01 7 1 0.05 -0.01 -0.01 -0.08 0.02 0.01 -0.44 0.07 0.04 8 1 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.05 0.02 0.01 9 1 0.00 0.00 0.00 -0.04 0.01 0.00 -0.05 -0.02 -0.01 10 1 -0.05 -0.01 -0.01 -0.08 -0.02 -0.01 -0.44 -0.07 -0.04 11 1 0.20 -0.21 0.41 -0.23 0.18 -0.42 -0.13 -0.25 0.10 12 1 -0.20 -0.21 0.41 -0.23 -0.18 0.42 -0.13 0.25 -0.10 13 1 -0.37 -0.27 -0.18 -0.37 -0.25 -0.18 -0.08 0.34 0.05 14 1 0.37 -0.27 -0.18 -0.37 0.25 0.18 -0.08 -0.34 -0.05 25 26 27 A A A Frequencies -- 1456.6040 1495.0036 1844.9890 Red. masses -- 2.4875 4.2679 9.7803 Frc consts -- 3.1096 5.6202 19.6151 IR Inten -- 2.4416 0.9888 2.5584 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 -0.01 0.21 -0.07 -0.02 0.39 0.17 -0.02 2 6 0.04 0.06 0.00 -0.03 0.27 0.02 -0.31 -0.34 -0.01 3 6 -0.04 0.06 0.00 -0.03 -0.27 -0.02 -0.31 0.34 0.01 4 6 -0.09 -0.09 -0.01 0.21 0.07 0.02 0.39 -0.17 0.02 5 6 0.18 0.12 0.01 -0.12 -0.10 -0.01 -0.05 -0.01 -0.01 6 6 -0.18 0.12 0.01 -0.12 0.10 0.01 -0.05 0.01 0.01 7 1 -0.07 -0.07 -0.01 -0.41 -0.03 0.03 -0.01 0.18 0.02 8 1 -0.12 -0.27 -0.02 -0.30 -0.29 -0.02 -0.18 -0.01 0.01 9 1 0.12 -0.27 -0.02 -0.30 0.29 0.02 -0.18 0.01 -0.01 10 1 0.07 -0.07 -0.01 -0.41 0.03 -0.03 -0.01 -0.18 -0.02 11 1 -0.21 -0.41 0.00 -0.02 -0.07 0.07 -0.10 -0.11 -0.04 12 1 0.21 -0.41 0.00 -0.02 0.07 -0.07 -0.10 0.11 0.04 13 1 0.20 -0.27 0.04 0.02 0.03 0.03 -0.07 0.06 -0.03 14 1 -0.20 -0.27 0.04 0.02 -0.03 -0.03 -0.07 -0.06 0.03 28 29 30 A A A Frequencies -- 1856.2223 2984.9286 3006.9046 Red. masses -- 9.0682 1.0849 1.0932 Frc consts -- 18.4091 5.6950 5.8238 IR Inten -- 2.8592 0.0002 2.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.41 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.07 0.01 0.01 0.01 -0.01 -0.06 -0.01 0.01 0.06 6 6 -0.07 0.01 0.01 0.01 0.01 0.06 0.01 0.01 0.06 7 1 -0.08 0.19 0.03 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.09 0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 0.19 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.08 0.05 0.05 -0.29 0.18 0.23 0.30 -0.20 -0.24 12 1 -0.08 0.05 0.05 -0.29 -0.18 -0.23 -0.30 -0.20 -0.24 13 1 -0.05 0.03 -0.02 0.19 0.10 -0.53 0.18 0.10 -0.52 14 1 0.05 0.03 -0.02 0.19 -0.10 0.53 -0.18 0.10 -0.52 31 32 33 A A A Frequencies -- 3074.8990 3075.9930 3178.4619 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8390 5.8600 6.4041 IR Inten -- 2.9437 0.8750 30.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 5 6 -0.04 0.02 0.00 0.04 -0.03 0.01 0.00 0.00 0.00 6 6 -0.04 -0.02 0.00 -0.04 -0.03 0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.59 0.04 8 1 0.01 0.00 0.00 0.01 0.00 0.00 0.34 -0.17 -0.04 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.34 -0.17 -0.04 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.59 0.04 11 1 0.38 -0.25 -0.35 -0.37 0.24 0.34 -0.01 0.00 0.00 12 1 0.38 0.25 0.35 0.37 0.24 0.34 0.01 0.00 0.00 13 1 0.11 0.06 -0.39 0.12 0.06 -0.42 0.00 0.00 0.00 14 1 0.11 -0.06 0.39 -0.12 0.06 -0.42 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3179.7465 3189.4711 3198.1032 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4030 6.4796 6.5579 IR Inten -- 22.5501 20.2021 27.3966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 2 6 -0.02 0.01 0.00 -0.04 0.02 0.00 -0.05 0.02 0.00 3 6 -0.02 -0.01 0.00 0.04 0.02 0.00 -0.05 -0.02 0.00 4 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 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 0.01 0.63 0.05 -0.01 -0.38 -0.03 -0.01 -0.31 -0.02 8 1 0.28 -0.15 -0.03 0.53 -0.27 -0.06 0.56 -0.29 -0.06 9 1 0.28 0.15 0.03 -0.53 -0.27 -0.06 0.56 0.29 0.06 10 1 0.01 -0.63 -0.05 0.01 -0.38 -0.03 -0.01 0.31 0.02 11 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 12 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.51720 358.34156 679.60954 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00089 Z 0.00000 -0.00089 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24710 0.24171 0.12745 Rotational constants (GHZ): 5.14879 5.03637 2.65556 Zero-point vibrational energy 327634.5 (Joules/Mol) 78.30653 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.83 398.21 658.30 784.03 864.83 (Kelvin) 1038.17 1191.85 1203.11 1392.23 1400.49 1413.85 1499.69 1548.54 1581.14 1663.78 1686.37 1699.16 1730.78 1759.63 1793.26 1935.60 1990.18 1999.43 2054.33 2095.73 2150.97 2654.52 2670.69 4294.64 4326.26 4424.09 4425.66 4573.09 4574.94 4588.93 4601.35 Zero-point correction= 0.124789 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096116 Sum of electronic and zero-point Energies= 0.152501 Sum of electronic and thermal Energies= 0.157725 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.123828 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 73.331 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.949 Vibrational 79.808 13.208 8.327 Vibration 1 0.604 1.950 3.469 Vibration 2 0.678 1.716 1.554 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.615993D-44 -44.210424 -101.798264 Total V=0 0.154380D+14 13.188590 30.367852 Vib (Bot) 0.209169D-56 -56.679504 -130.509380 Vib (Bot) 1 0.206759D+01 0.315465 0.726386 Vib (Bot) 2 0.695850D+00 -0.157484 -0.362621 Vib (Bot) 3 0.372501D+00 -0.428873 -0.987516 Vib (Bot) 4 0.289388D+00 -0.538519 -1.239986 Vib (Bot) 5 0.248136D+00 -0.605310 -1.393777 Vib (V=0) 0.524217D+01 0.719511 1.656736 Vib (V=0) 1 0.262719D+01 0.419492 0.965916 Vib (V=0) 2 0.135686D+01 0.132535 0.305173 Vib (V=0) 3 0.112350D+01 0.050575 0.116452 Vib (V=0) 4 0.107771D+01 0.032501 0.074836 Vib (V=0) 5 0.105819D+01 0.024562 0.056556 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.104587D+06 5.019479 11.557778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006680 0.000005480 -0.000003517 2 6 -0.000003423 -0.000000433 -0.000000372 3 6 -0.000001633 0.000003764 0.000000354 4 6 -0.000001092 -0.000009128 0.000003538 5 6 0.000008791 -0.000000909 -0.000005112 6 6 0.000005179 -0.000007131 0.000005112 7 1 -0.000002340 0.000000051 0.000000537 8 1 0.000000988 -0.000000602 0.000000130 9 1 0.000001006 -0.000000550 -0.000000134 10 1 -0.000001234 0.000001994 -0.000000524 11 1 -0.000006165 0.000000477 0.000003331 12 1 -0.000003485 0.000005100 -0.000003342 13 1 -0.000000291 0.000003280 0.000003151 14 1 -0.000002982 -0.000001392 -0.000003152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009128 RMS 0.000003702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005697 RMS 0.000002093 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 --- 0.00063 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02787 0.02791 0.03876 0.03981 0.04101 Eigenvalues --- 0.04375 0.08616 0.08800 0.08940 0.10583 Eigenvalues --- 0.11124 0.11387 0.11610 0.11655 0.17004 Eigenvalues --- 0.17825 0.18754 0.31564 0.31685 0.32067 Eigenvalues --- 0.33178 0.35414 0.35657 0.36377 0.36814 Eigenvalues --- 0.40681 0.44335 0.46923 0.50522 0.72849 Eigenvalues --- 0.79639 Angle between quadratic step and forces= 80.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042937 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R2 2.80309 0.00000 0.00000 0.00000 0.00000 2.80309 R3 2.07923 0.00000 0.00000 0.00000 0.00000 2.07922 R4 2.73909 0.00000 0.00000 0.00002 0.00002 2.73911 R5 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R6 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R7 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R8 2.80309 0.00000 0.00000 0.00000 0.00000 2.80309 R9 2.07923 0.00000 0.00000 0.00000 0.00000 2.07922 R10 2.87342 -0.00001 0.00000 0.00000 0.00000 2.87341 R11 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 R12 2.12798 0.00000 0.00000 0.00001 0.00001 2.12798 R13 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 R14 2.12798 0.00000 0.00000 0.00001 0.00001 2.12798 A1 2.13839 0.00000 0.00000 -0.00005 -0.00005 2.13834 A2 2.12335 0.00000 0.00000 0.00003 0.00003 2.12339 A3 2.02092 0.00000 0.00000 0.00002 0.00002 2.02094 A4 2.10346 0.00000 0.00000 -0.00002 -0.00002 2.10345 A5 2.12921 0.00000 0.00000 0.00002 0.00002 2.12923 A6 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A7 2.10346 0.00000 0.00000 -0.00002 -0.00002 2.10345 A8 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A9 2.12921 0.00000 0.00000 0.00002 0.00002 2.12923 A10 2.13839 0.00000 0.00000 -0.00005 -0.00005 2.13834 A11 2.12335 0.00000 0.00000 0.00003 0.00003 2.12339 A12 2.02092 0.00000 0.00000 0.00002 0.00002 2.02094 A13 2.00060 0.00000 0.00000 -0.00010 -0.00010 2.00049 A14 1.90853 0.00000 0.00000 0.00009 0.00009 1.90862 A15 1.87914 0.00000 0.00000 0.00004 0.00004 1.87918 A16 1.90007 0.00000 0.00000 -0.00003 -0.00003 1.90004 A17 1.90857 0.00000 0.00000 -0.00001 -0.00001 1.90856 A18 1.86199 0.00000 0.00000 0.00003 0.00003 1.86201 A19 2.00060 0.00000 0.00000 -0.00010 -0.00010 2.00049 A20 1.90853 0.00000 0.00000 0.00009 0.00009 1.90862 A21 1.87914 0.00000 0.00000 0.00004 0.00004 1.87918 A22 1.90007 0.00000 0.00000 -0.00003 -0.00003 1.90004 A23 1.90857 0.00000 0.00000 -0.00001 -0.00001 1.90856 A24 1.86199 0.00000 0.00000 0.00003 0.00003 1.86201 D1 -0.02889 0.00000 0.00000 -0.00006 -0.00006 -0.02894 D2 3.11362 0.00000 0.00000 -0.00006 -0.00006 3.11356 D3 -3.13434 0.00000 0.00000 0.00002 0.00002 -3.13432 D4 0.00817 0.00000 0.00000 0.00002 0.00002 0.00819 D5 0.31405 0.00000 0.00000 0.00066 0.00066 0.31471 D6 2.45289 0.00000 0.00000 0.00061 0.00061 2.45350 D7 -1.81367 0.00000 0.00000 0.00071 0.00071 -1.81296 D8 -2.86171 0.00000 0.00000 0.00059 0.00059 -2.86112 D9 -0.72286 0.00000 0.00000 0.00054 0.00054 -0.72232 D10 1.29375 0.00000 0.00000 0.00064 0.00064 1.29439 D11 -0.12907 0.00000 0.00000 -0.00028 -0.00028 -0.12935 D12 3.01165 0.00000 0.00000 -0.00028 -0.00028 3.01137 D13 3.01165 0.00000 0.00000 -0.00028 -0.00028 3.01137 D14 -0.13082 0.00000 0.00000 -0.00028 -0.00028 -0.13110 D15 -0.02888 0.00000 0.00000 -0.00006 -0.00006 -0.02894 D16 -3.13434 0.00000 0.00000 0.00002 0.00002 -3.13432 D17 3.11362 0.00000 0.00000 -0.00006 -0.00006 3.11356 D18 0.00817 0.00000 0.00000 0.00002 0.00002 0.00819 D19 0.31405 0.00000 0.00000 0.00066 0.00066 0.31471 D20 2.45289 0.00000 0.00000 0.00061 0.00061 2.45350 D21 -1.81368 0.00000 0.00000 0.00071 0.00071 -1.81296 D22 -2.86171 0.00000 0.00000 0.00059 0.00059 -2.86112 D23 -0.72286 0.00000 0.00000 0.00054 0.00054 -0.72232 D24 1.29375 0.00000 0.00000 0.00064 0.00064 1.29439 D25 -0.43407 0.00000 0.00000 -0.00092 -0.00092 -0.43498 D26 -2.57748 0.00000 0.00000 -0.00094 -0.00094 -2.57842 D27 1.67755 0.00000 0.00000 -0.00095 -0.00095 1.67660 D28 -2.57748 0.00000 0.00000 -0.00094 -0.00094 -2.57842 D29 1.56229 0.00000 0.00000 -0.00095 -0.00095 1.56134 D30 -0.46587 0.00000 0.00000 -0.00096 -0.00096 -0.46683 D31 1.67755 0.00000 0.00000 -0.00095 -0.00095 1.67660 D32 -0.46587 0.00000 0.00000 -0.00096 -0.00096 -0.46683 D33 -2.49402 0.00000 0.00000 -0.00098 -0.00098 -2.49500 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-5.199628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4495 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4833 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1003 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5205 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(5,14) 1.1261 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1234 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.5209 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6592 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.7901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5196 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.995 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4854 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5196 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.4854 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.995 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.5209 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6591 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.7901 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.6258 -DE/DX = 0.0 ! ! A14 A(4,5,11) 109.3509 -DE/DX = 0.0 ! ! A15 A(4,5,14) 107.6669 -DE/DX = 0.0 ! ! A16 A(6,5,11) 108.866 -DE/DX = 0.0 ! ! A17 A(6,5,14) 109.353 -DE/DX = 0.0 ! ! A18 A(11,5,14) 106.6839 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.6258 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.3509 -DE/DX = 0.0 ! ! A21 A(1,6,13) 107.6669 -DE/DX = 0.0 ! ! A22 A(5,6,12) 108.866 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.353 -DE/DX = 0.0 ! ! A24 A(12,6,13) 106.6839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6551 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.3974 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5844 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 17.9938 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 140.5405 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -103.9159 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -163.9636 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -41.417 -DE/DX = 0.0 ! ! D10 D(7,1,6,13) 74.1267 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -7.3953 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 172.5547 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 172.5546 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -7.4954 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.655 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -179.5843 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 178.3974 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.468 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 17.9937 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 140.5404 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -103.916 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -163.9637 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -41.4171 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 74.1266 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -24.8702 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -147.6787 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 96.1164 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -147.6787 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 89.5127 -DE/DX = 0.0 ! ! D30 D(11,5,6,13) -26.6921 -DE/DX = 0.0 ! ! D31 D(14,5,6,1) 96.1164 -DE/DX = 0.0 ! ! D32 D(14,5,6,12) -26.6921 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -142.897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RAM1|ZDO|C6H8|JB713|11-Dec-2015|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.7559986524,0.4129675773,-0.0896916374|C,0.5866 541112,0.4297859694,-0.0839432741|C,1.3064671347,1.6765767714,0.084375 6878|C,0.6498253552,2.8478306019,0.0888105421|C,-0.817144984,2.9403829 455,-0.1104536573|C,-1.5697019723,1.6373241894,0.1080759223|H,-1.32130 6437,-0.5233725051,-0.2093104454|H,1.1814059878,-0.4872136601,-0.20566 74352|H,2.3978615706,1.6199598622,0.2072070434|H,1.1780501886,3.805583 3011,0.2084038259|H,-1.2376665087,3.7225426806,0.5776421341|H,-2.45665 82131,1.610129609,-0.5808776911|H,-1.975226073,1.6122042479,1.15829894 32|H,-0.9970801175,3.3035594595,-1.1610607982||Version=EM64W-G09RevD.0 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CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 12:47:48 2015.