Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5212. 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 19-Mar-2014 ****************************************** %chk=H:\3rd Year Computational\Diels Alder\dielsalder_customgeom_method1attempt1 .chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,140=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; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=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 0.39481 -1.41702 0.469 C -1.42374 -0.75043 -0.23225 C -1.4672 0.66149 -0.24672 C 0.28686 1.4288 0.48106 C 1.25566 0.73922 -0.26822 C 1.30707 -0.64969 -0.27576 H -1.39062 1.17729 -1.20694 H -1.3473 -1.29363 -1.1741 H -2.0124 -1.28419 0.52226 H 0.36261 -2.49813 0.3274 H 0.18391 2.50758 0.34674 H 0.065 1.09377 1.5023 H 1.93733 1.30118 -0.91479 H 2.02659 -1.15267 -0.92898 H 0.16581 -1.10106 1.49301 H -2.11171 1.17562 0.47045 Add virtual bond connecting atoms C1 and C2 Dist= 3.89D+00. Add virtual bond connecting atoms C4 and C3 Dist= 3.87D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4056 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0908 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4127 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0958 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.0482 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0927 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4055 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.092 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3899 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.4707 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 104.5055 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 92.3113 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 119.4343 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 118.252 calculate D2E/DX2 analytically ! ! A6 A(10,1,15) 113.6343 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.7373 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 94.0708 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 94.7169 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 119.4335 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 118.5145 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 112.9493 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.1475 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 118.5972 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 118.7951 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 94.3237 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 95.4885 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 113.3278 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 102.5368 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 104.2202 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 92.4734 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 118.9534 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 119.0549 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 113.3907 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 121.2427 calculate D2E/DX2 analytically ! ! A26 A(4,5,13) 119.4846 calculate D2E/DX2 analytically ! ! A27 A(6,5,13) 119.1251 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 121.2415 calculate D2E/DX2 analytically ! ! A29 A(1,6,14) 119.4808 calculate D2E/DX2 analytically ! ! A30 A(5,6,14) 119.1367 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -48.2925 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 75.3307 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -171.2096 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -173.5386 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -49.9154 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 63.5443 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 71.3186 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) -165.0582 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,9) -51.5986 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 56.0529 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -119.5935 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) 170.8457 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,14) -4.8008 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,5) -43.4868 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) 140.8667 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.3645 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 105.5816 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -109.9012 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -108.8692 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) -1.923 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 142.5941 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 106.4395 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -146.6144 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) -2.0972 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 50.6655 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,11) 175.2729 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,12) -69.8371 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -71.9528 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,11) 52.6546 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,12) 167.5445 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 174.0799 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,11) -61.3127 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,12) 53.5772 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -56.7833 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,13) 118.7605 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,6) -171.027 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,13) 4.5167 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,6) 43.2438 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,13) -141.2125 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.2037 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,14) 175.4574 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) -175.7632 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,14) -0.102 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394808 -1.417021 0.469001 2 6 0 -1.423736 -0.750430 -0.232246 3 6 0 -1.467201 0.661492 -0.246719 4 6 0 0.286863 1.428800 0.481060 5 6 0 1.255657 0.739223 -0.268224 6 6 0 1.307070 -0.649693 -0.275764 7 1 0 -1.390620 1.177290 -1.206942 8 1 0 -1.347302 -1.293628 -1.174097 9 1 0 -2.012398 -1.284191 0.522261 10 1 0 0.362612 -2.498128 0.327398 11 1 0 0.183912 2.507576 0.346737 12 1 0 0.065000 1.093772 1.502298 13 1 0 1.937329 1.301184 -0.914791 14 1 0 2.026591 -1.152670 -0.928978 15 1 0 0.165814 -1.101060 1.493014 16 1 0 -2.111707 1.175622 0.470451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.059901 0.000000 3 C 2.880893 1.412665 0.000000 4 C 2.847893 2.860769 2.048210 0.000000 5 C 2.435969 3.065861 2.724052 1.405527 0.000000 6 C 1.405592 2.733010 3.068652 2.435927 1.389887 7 H 3.567490 2.160377 1.092676 2.393022 2.841808 8 H 2.397905 1.089949 2.167233 3.580734 3.424688 9 H 2.411457 1.095767 2.162002 3.556490 3.924188 10 H 1.090817 2.560994 3.696082 3.930664 3.410680 11 H 3.932160 3.678907 2.546839 1.091970 2.157287 12 H 2.735060 2.937015 2.365072 1.097449 2.162896 13 H 3.418024 3.996466 3.527938 2.165347 1.094772 14 H 2.164935 3.542879 3.995403 3.417434 2.147136 15 H 1.095844 2.371948 2.966479 2.727434 2.770624 16 H 3.606164 2.162583 1.092726 2.411918 3.474942 6 7 8 9 10 6 C 0.000000 7 H 3.388582 0.000000 8 H 2.875300 2.471515 0.000000 9 H 3.472506 3.071748 1.822107 0.000000 10 H 2.161601 4.351634 2.574707 2.674377 0.000000 11 H 3.408421 2.581227 4.371122 4.385440 5.008930 12 H 2.782788 3.076652 3.854526 3.306170 3.790871 13 H 2.147440 3.343044 4.193935 4.934534 4.296223 14 H 1.094251 4.145275 3.385722 4.293813 2.481444 15 H 2.152852 3.860457 3.072473 2.391759 1.830079 16 H 3.946726 1.825819 3.063666 2.462362 4.431609 11 12 13 14 15 11 H 0.000000 12 H 1.829838 0.000000 13 H 2.474128 3.064467 0.000000 14 H 4.291890 3.847784 2.455518 0.000000 15 H 3.786361 2.197165 3.834914 3.054702 0.000000 16 H 2.656929 2.410283 4.281279 4.950238 3.378760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394808 -1.417021 0.469001 2 6 0 -1.423736 -0.750430 -0.232246 3 6 0 -1.467201 0.661492 -0.246719 4 6 0 0.286863 1.428800 0.481060 5 6 0 1.255657 0.739223 -0.268224 6 6 0 1.307070 -0.649693 -0.275764 7 1 0 -1.390620 1.177290 -1.206942 8 1 0 -1.347302 -1.293628 -1.174097 9 1 0 -2.012398 -1.284191 0.522261 10 1 0 0.362612 -2.498128 0.327398 11 1 0 0.183912 2.507576 0.346737 12 1 0 0.065000 1.093772 1.502298 13 1 0 1.937329 1.301184 -0.914791 14 1 0 2.026591 -1.152670 -0.928978 15 1 0 0.165814 -1.101060 1.493014 16 1 0 -2.111707 1.175622 0.470451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4019276 3.8506744 2.4139606 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9112115968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108659727731 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.33D-03 Max=3.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.22D-04 Max=9.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.02D-05 Max=1.30D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.69D-06 Max=2.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.47D-07 Max=6.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=9.37D-08 Max=8.48D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.40D-08 Max=1.40D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=9.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.35715 -1.16613 -1.10117 -0.89426 -0.81724 Alpha occ. eigenvalues -- -0.68354 -0.61442 -0.58216 -0.52521 -0.50945 Alpha occ. eigenvalues -- -0.49503 -0.47438 -0.45908 -0.43558 -0.42468 Alpha occ. eigenvalues -- -0.32999 -0.32466 Alpha virt. eigenvalues -- 0.02973 0.03219 0.10956 0.15561 0.15700 Alpha virt. eigenvalues -- 0.16523 0.16597 0.17300 0.17400 0.18807 Alpha virt. eigenvalues -- 0.18973 0.19093 0.20010 0.20197 0.20298 Alpha virt. eigenvalues -- 0.21879 0.22222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164638 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.192442 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.191694 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162525 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165444 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163934 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.899926 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898743 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.904205 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901068 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902315 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896713 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.878404 0.000000 0.000000 0.000000 14 H 0.000000 0.878831 0.000000 0.000000 15 H 0.000000 0.000000 0.897372 0.000000 16 H 0.000000 0.000000 0.000000 0.901746 Mulliken charges: 1 1 C -0.164638 2 C -0.192442 3 C -0.191694 4 C -0.162525 5 C -0.165444 6 C -0.163934 7 H 0.100074 8 H 0.101257 9 H 0.095795 10 H 0.098932 11 H 0.097685 12 H 0.103287 13 H 0.121596 14 H 0.121169 15 H 0.102628 16 H 0.098254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036922 2 C 0.004610 3 C 0.006634 4 C 0.038447 5 C -0.043848 6 C -0.042765 APT charges: 1 1 C -0.164638 2 C -0.192442 3 C -0.191694 4 C -0.162525 5 C -0.165444 6 C -0.163934 7 H 0.100074 8 H 0.101257 9 H 0.095795 10 H 0.098932 11 H 0.097685 12 H 0.103287 13 H 0.121596 14 H 0.121169 15 H 0.102628 16 H 0.098254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036922 2 C 0.004610 3 C 0.006634 4 C 0.038447 5 C -0.043848 6 C -0.042765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4759 Y= -0.0120 Z= 0.1437 Tot= 0.4973 N-N= 1.419112115968D+02 E-N=-2.398109440065D+02 KE=-2.140591979668D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.124 -0.203 60.259 -2.078 -0.074 25.942 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 -0.030410639 0.015585144 -0.007806755 2 6 0.030006221 -0.013215601 0.013759862 3 6 0.031905188 0.013484092 0.009650482 4 6 -0.030731140 -0.015488569 -0.007807639 5 6 0.004190226 -0.026740618 0.001112555 6 6 0.001824238 0.026223763 0.000941882 7 1 0.000150997 0.001501074 -0.006695548 8 1 0.001003074 -0.001536499 -0.008203190 9 1 -0.002277549 -0.000745066 0.004420283 10 1 -0.001534257 -0.005311965 -0.003335815 11 1 -0.001791529 0.004999156 -0.002878203 12 1 -0.000058363 -0.002105791 0.004162474 13 1 0.000769338 0.002212620 -0.004054460 14 1 0.001170441 -0.002234609 -0.004413606 15 1 -0.001303691 0.001762279 0.005445455 16 1 -0.002912555 0.001610593 0.005702223 ------------------------------------------------------------------- Cartesian Forces: Max 0.031905188 RMS 0.011924879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033120474 RMS 0.005977308 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09495 0.00097 0.00334 0.00901 0.01091 Eigenvalues --- 0.01675 0.01877 0.02368 0.03156 0.03210 Eigenvalues --- 0.03393 0.03507 0.03947 0.04747 0.04917 Eigenvalues --- 0.04980 0.05358 0.05625 0.05820 0.07026 Eigenvalues --- 0.07189 0.07441 0.08332 0.10877 0.11456 Eigenvalues --- 0.11673 0.13685 0.15899 0.35300 0.35523 Eigenvalues --- 0.35609 0.35739 0.36454 0.37001 0.37467 Eigenvalues --- 0.37930 0.38230 0.38788 0.46640 0.55787 Eigenvalues --- 0.56501 0.69591 Eigenvectors required to have negative eigenvalues: R8 R1 D21 D23 R5 1 0.58980 0.58153 0.16675 -0.16146 -0.15550 D14 D38 D15 D39 R11 1 0.14843 -0.14824 0.14415 -0.14390 -0.12438 RFO step: Lambda0=1.691437263D-02 Lambda=-1.04286516D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04847551 RMS(Int)= 0.00306821 Iteration 2 RMS(Cart)= 0.00261529 RMS(Int)= 0.00161487 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00161486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00161486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89265 -0.03312 0.00000 0.11211 0.11207 4.00472 R2 2.65618 0.00472 0.00000 -0.03999 -0.03990 2.61629 R3 2.06134 0.00574 0.00000 0.01403 0.01403 2.07537 R4 2.07084 0.00587 0.00000 0.00814 0.00814 2.07898 R5 2.66955 0.00283 0.00000 -0.05298 -0.05328 2.61627 R6 2.05971 0.00792 0.00000 0.01648 0.01648 2.07618 R7 2.07070 0.00463 0.00000 0.00814 0.00814 2.07884 R8 3.87056 -0.03295 0.00000 0.13488 0.13471 4.00527 R9 2.06486 0.00660 0.00000 0.01178 0.01178 2.07664 R10 2.06495 0.00622 0.00000 0.01304 0.01304 2.07800 R11 2.65606 0.00492 0.00000 -0.04008 -0.03985 2.61621 R12 2.06352 0.00546 0.00000 0.01200 0.01200 2.07553 R13 2.07388 0.00453 0.00000 0.00492 0.00492 2.07880 R14 2.62651 -0.02338 0.00000 0.00383 0.00413 2.63064 R15 2.06882 0.00401 0.00000 0.01291 0.01291 2.08173 R16 2.06784 0.00443 0.00000 0.01392 0.01392 2.08176 A1 1.78845 0.00017 0.00000 -0.04127 -0.04098 1.74747 A2 1.82397 -0.00230 0.00000 -0.04632 -0.04636 1.77761 A3 1.61114 0.00098 0.00000 -0.06274 -0.06085 1.55029 A4 2.08452 -0.00071 0.00000 0.00989 0.00603 2.09055 A5 2.06389 0.00090 0.00000 0.05490 0.05061 2.11450 A6 1.98329 0.00059 0.00000 0.02263 0.01790 2.00119 A7 1.93273 -0.00070 0.00000 -0.01105 -0.01146 1.92127 A8 1.64184 0.00131 0.00000 -0.05652 -0.05560 1.58624 A9 1.65312 0.00012 0.00000 -0.06727 -0.06645 1.58668 A10 2.08451 -0.00101 0.00000 0.02017 0.01749 2.10200 A11 2.06847 -0.00068 0.00000 0.02366 0.02130 2.08976 A12 1.97134 0.00146 0.00000 0.03476 0.03012 2.00146 A13 1.92244 0.00006 0.00000 -0.00655 -0.00695 1.91549 A14 2.06991 -0.00039 0.00000 0.03094 0.02845 2.09836 A15 2.07337 -0.00100 0.00000 0.02230 0.01941 2.09278 A16 1.64626 0.00098 0.00000 -0.05502 -0.05392 1.59234 A17 1.66659 -0.00041 0.00000 -0.08151 -0.08062 1.58597 A18 1.97794 0.00115 0.00000 0.03008 0.02459 2.00253 A19 1.78960 -0.00027 0.00000 -0.04740 -0.04693 1.74267 A20 1.81899 -0.00199 0.00000 -0.04247 -0.04211 1.77688 A21 1.61396 0.00144 0.00000 -0.06343 -0.06203 1.55193 A22 2.07613 -0.00024 0.00000 0.01834 0.01442 2.09055 A23 2.07790 0.00007 0.00000 0.04386 0.03913 2.11703 A24 1.97904 0.00073 0.00000 0.02595 0.02139 2.00043 A25 2.11608 -0.00087 0.00000 0.00103 -0.00021 2.11587 A26 2.08540 0.00002 0.00000 0.00301 0.00258 2.08798 A27 2.07912 0.00076 0.00000 -0.00869 -0.00910 2.07003 A28 2.11606 -0.00097 0.00000 0.00194 0.00055 2.11662 A29 2.08533 0.00014 0.00000 0.00275 0.00235 2.08768 A30 2.07933 0.00074 0.00000 -0.00924 -0.00955 2.06978 D1 -0.84286 -0.00137 0.00000 -0.03591 -0.03534 -0.87820 D2 1.31477 -0.00207 0.00000 -0.04540 -0.04570 1.26907 D3 -2.98817 -0.00042 0.00000 -0.02476 -0.02410 -3.01227 D4 -3.02882 0.00040 0.00000 -0.00653 -0.00609 -3.03491 D5 -0.87119 -0.00031 0.00000 -0.01601 -0.01645 -0.88764 D6 1.10906 0.00134 0.00000 0.00463 0.00515 1.11420 D7 1.24474 -0.00014 0.00000 -0.00340 -0.00303 1.24172 D8 -2.88081 -0.00084 0.00000 -0.01288 -0.01339 -2.89420 D9 -0.90056 0.00081 0.00000 0.00776 0.00821 -0.89236 D10 0.97831 0.00118 0.00000 0.05385 0.05326 1.03157 D11 -2.08730 0.00260 0.00000 0.12440 0.12392 -1.96338 D12 2.98182 -0.00194 0.00000 -0.02912 -0.02990 2.95192 D13 -0.08379 -0.00053 0.00000 0.04143 0.04077 -0.04302 D14 -0.75899 -0.00035 0.00000 0.13451 0.13609 -0.62290 D15 2.45859 0.00106 0.00000 0.20506 0.20675 2.66534 D16 -0.02381 -0.00015 0.00000 0.00210 0.00220 -0.02161 D17 1.84275 0.00092 0.00000 -0.05494 -0.05565 1.78710 D18 -1.91814 0.00090 0.00000 0.09799 0.09868 -1.81946 D19 -1.90013 -0.00076 0.00000 0.07094 0.07168 -1.82845 D20 -0.03356 0.00031 0.00000 0.01390 0.01383 -0.01974 D21 2.48874 0.00029 0.00000 0.16682 0.16815 2.65689 D22 1.85772 -0.00087 0.00000 -0.07770 -0.07823 1.77949 D23 -2.55890 0.00020 0.00000 -0.13474 -0.13608 -2.69499 D24 -0.03660 0.00018 0.00000 0.01818 0.01825 -0.01836 D25 0.88428 0.00136 0.00000 0.03152 0.03102 0.91530 D26 3.05909 0.00007 0.00000 0.01136 0.01090 3.06999 D27 -1.21889 0.00093 0.00000 0.01246 0.01179 -1.20710 D28 -1.25581 0.00130 0.00000 0.02583 0.02661 -1.22920 D29 0.91900 0.00001 0.00000 0.00566 0.00649 0.92549 D30 2.92420 0.00087 0.00000 0.00677 0.00737 2.93158 D31 3.03827 0.00005 0.00000 0.01324 0.01266 3.05093 D32 -1.07011 -0.00124 0.00000 -0.00692 -0.00746 -1.07757 D33 0.93510 -0.00038 0.00000 -0.00582 -0.00658 0.92852 D34 -0.99105 -0.00099 0.00000 -0.04556 -0.04498 -1.03604 D35 2.07276 -0.00240 0.00000 -0.11591 -0.11541 1.95736 D36 -2.98498 0.00180 0.00000 0.03177 0.03270 -2.95228 D37 0.07883 0.00039 0.00000 -0.03859 -0.03772 0.04111 D38 0.75475 0.00057 0.00000 -0.13537 -0.13677 0.61798 D39 -2.46462 -0.00083 0.00000 -0.20573 -0.20719 -2.67181 D40 -0.00356 0.00004 0.00000 0.00028 0.00043 -0.00313 D41 3.06231 -0.00140 0.00000 -0.06952 -0.06903 2.99328 D42 -3.06765 0.00147 0.00000 0.06988 0.06964 -2.99801 D43 -0.00178 0.00004 0.00000 0.00008 0.00018 -0.00160 Item Value Threshold Converged? Maximum Force 0.033120 0.000450 NO RMS Force 0.005977 0.000300 NO Maximum Displacement 0.160922 0.001800 NO RMS Displacement 0.048793 0.001200 NO Predicted change in Energy= 3.591971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426188 -1.402530 0.513436 2 6 0 -1.432513 -0.740787 -0.260101 3 6 0 -1.475414 0.642933 -0.275543 4 6 0 0.325636 1.424261 0.523211 5 6 0 1.245348 0.741186 -0.254096 6 6 0 1.293454 -0.650042 -0.260123 7 1 0 -1.323768 1.190665 -1.216074 8 1 0 -1.265296 -1.302829 -1.189198 9 1 0 -1.974556 -1.294796 0.520553 10 1 0 0.360608 -2.488048 0.360197 11 1 0 0.185279 2.504094 0.379780 12 1 0 0.024390 1.050512 1.513001 13 1 0 1.857964 1.293247 -0.984480 14 1 0 1.941435 -1.151927 -0.996191 15 1 0 0.108188 -1.059490 1.509191 16 1 0 -2.064247 1.181690 0.480896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119206 0.000000 3 C 2.902153 1.384471 0.000000 4 C 2.828596 2.896912 2.119496 0.000000 5 C 2.419845 3.060592 2.722620 1.384437 0.000000 6 C 1.384479 2.727477 3.055920 2.419300 1.392073 7 H 3.574662 2.157827 1.098912 2.408363 2.779890 8 H 2.402087 1.098669 2.159839 3.591717 3.369829 9 H 2.403171 1.100072 2.153533 3.561483 3.887556 10 H 1.098240 2.579336 3.684858 3.915860 3.404126 11 H 3.916327 3.681841 2.579006 1.098323 2.152531 12 H 2.679176 2.911222 2.369477 1.100056 2.170035 13 H 3.400139 3.935639 3.469424 2.153677 1.101603 14 H 2.153544 3.477699 3.926284 3.399431 2.149213 15 H 1.100149 2.367642 2.931094 2.681130 2.764914 16 H 3.589084 2.155014 1.099629 2.402535 3.418724 6 7 8 9 10 6 C 0.000000 7 H 3.339445 0.000000 8 H 2.799377 2.494324 0.000000 9 H 3.421265 3.101116 1.851044 0.000000 10 H 2.152502 4.342198 2.539475 2.627271 0.000000 11 H 3.403836 2.559115 4.365607 4.372215 4.995258 12 H 2.765208 3.047134 3.808331 3.237469 3.736764 13 H 2.149357 3.191798 4.066481 4.863260 4.283506 14 H 1.101619 4.024628 3.216077 4.201894 2.474677 15 H 2.168634 3.813236 3.037594 2.317455 1.850589 16 H 3.895960 1.851512 3.098447 2.478427 4.400167 11 12 13 14 15 11 H 0.000000 12 H 1.850129 0.000000 13 H 2.474921 3.107784 0.000000 14 H 4.282974 3.849914 2.446626 0.000000 15 H 3.739070 2.111668 3.849088 3.105846 0.000000 16 H 2.611387 2.333421 4.188497 4.865495 3.286298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383728 -1.416106 0.501230 2 6 0 -1.464029 -0.692337 -0.242400 3 6 0 -1.460509 0.692037 -0.258387 4 6 0 0.378695 1.412472 0.510094 5 6 0 1.262005 0.698501 -0.281534 6 6 0 1.263081 -0.693560 -0.287090 7 1 0 -1.305910 1.234014 -1.201768 8 1 0 -1.331092 -1.260024 -1.173599 9 1 0 -2.011581 -1.227479 0.547517 10 1 0 0.279093 -2.498849 0.350065 11 1 0 0.272487 2.496373 0.368003 12 1 0 0.081272 1.049441 1.505017 13 1 0 1.880837 1.229334 -1.022339 14 1 0 1.881634 -1.217268 -1.033205 15 1 0 0.093823 -1.062188 1.501743 16 1 0 -2.018379 1.250609 0.507094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3920037 3.8307312 2.4384337 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0762945858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year Computational\Diels Alder\dielsalder_customgeom_method1attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.000612 -0.004896 0.016727 Ang= 2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111819454661 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0052 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 -0.002382423 0.000951195 -0.001259464 2 6 0.002071151 -0.001602861 0.001133118 3 6 0.002559719 0.001468871 0.000517334 4 6 -0.002635514 -0.000778162 -0.001543417 5 6 0.000459159 0.002998037 0.001470752 6 6 0.000795008 -0.003109326 0.001322443 7 1 0.000430148 -0.000265865 -0.000748580 8 1 0.000769255 0.000450153 -0.000893850 9 1 0.000101144 -0.000018129 0.000651918 10 1 -0.000238368 -0.000475100 -0.000140803 11 1 -0.000192090 0.000445907 -0.000139659 12 1 -0.000175352 -0.000623563 0.000197962 13 1 -0.000807766 0.000125065 -0.000884886 14 1 -0.000814386 -0.000166191 -0.000930997 15 1 -0.000315540 0.000517062 0.000221378 16 1 0.000375854 0.000082907 0.001026752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109326 RMS 0.001182512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003432206 RMS 0.000694898 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10219 0.00099 0.00333 0.00984 0.01091 Eigenvalues --- 0.01790 0.01880 0.02367 0.03150 0.03209 Eigenvalues --- 0.03388 0.03496 0.04018 0.04744 0.04912 Eigenvalues --- 0.04979 0.05352 0.05604 0.05790 0.07024 Eigenvalues --- 0.07178 0.07414 0.08350 0.10828 0.11428 Eigenvalues --- 0.11634 0.13614 0.15890 0.35299 0.35523 Eigenvalues --- 0.35608 0.35739 0.36456 0.36999 0.37412 Eigenvalues --- 0.37928 0.38229 0.38788 0.46617 0.55769 Eigenvalues --- 0.56479 0.69564 Eigenvectors required to have negative eigenvalues: R8 R1 D21 D23 R5 1 -0.58345 -0.57787 -0.17440 0.16793 0.15756 D14 D38 D15 D39 R11 1 -0.15292 0.15227 -0.15151 0.15061 0.12671 RFO step: Lambda0=9.640168028D-05 Lambda=-4.40242821D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01952446 RMS(Int)= 0.00024035 Iteration 2 RMS(Cart)= 0.00025917 RMS(Int)= 0.00004998 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00472 -0.00324 0.00000 0.00532 0.00529 4.01001 R2 2.61629 -0.00041 0.00000 -0.00565 -0.00564 2.61064 R3 2.07537 0.00050 0.00000 0.00105 0.00105 2.07643 R4 2.07898 0.00045 0.00000 0.00097 0.00097 2.07995 R5 2.61627 0.00034 0.00000 -0.00294 -0.00297 2.61330 R6 2.07618 0.00064 0.00000 0.00155 0.00155 2.07773 R7 2.07884 0.00042 0.00000 0.00011 0.00011 2.07895 R8 4.00527 -0.00343 0.00000 -0.01156 -0.01155 3.99371 R9 2.07664 0.00057 0.00000 0.00164 0.00164 2.07829 R10 2.07800 0.00055 0.00000 0.00148 0.00148 2.07947 R11 2.61621 -0.00047 0.00000 -0.00483 -0.00481 2.61140 R12 2.07553 0.00048 0.00000 0.00129 0.00129 2.07681 R13 2.07880 0.00044 0.00000 0.00170 0.00170 2.08051 R14 2.63064 0.00311 0.00000 0.01037 0.01040 2.64104 R15 2.08173 0.00020 0.00000 0.00021 0.00021 2.08194 R16 2.08176 0.00022 0.00000 0.00030 0.00030 2.08206 A1 1.74747 -0.00073 0.00000 -0.01562 -0.01566 1.73180 A2 1.77761 0.00004 0.00000 -0.00145 -0.00140 1.77621 A3 1.55029 0.00020 0.00000 -0.00274 -0.00273 1.54756 A4 2.09055 0.00009 0.00000 0.00370 0.00361 2.09416 A5 2.11450 0.00008 0.00000 0.00276 0.00266 2.11716 A6 2.00119 0.00005 0.00000 0.00202 0.00197 2.00316 A7 1.92127 0.00048 0.00000 -0.00318 -0.00335 1.91792 A8 1.58624 -0.00011 0.00000 -0.00398 -0.00394 1.58230 A9 1.58668 -0.00043 0.00000 -0.01020 -0.01012 1.57655 A10 2.10200 -0.00036 0.00000 -0.00604 -0.00608 2.09592 A11 2.08976 -0.00005 0.00000 0.00413 0.00408 2.09384 A12 2.00146 0.00046 0.00000 0.01034 0.01027 2.01173 A13 1.91549 0.00074 0.00000 0.00397 0.00385 1.91934 A14 2.09836 -0.00024 0.00000 -0.00434 -0.00433 2.09403 A15 2.09278 -0.00011 0.00000 0.00070 0.00071 2.09348 A16 1.59234 -0.00020 0.00000 -0.00349 -0.00344 1.58890 A17 1.58597 -0.00066 0.00000 -0.00997 -0.00991 1.57606 A18 2.00253 0.00042 0.00000 0.00826 0.00821 2.01075 A19 1.74267 -0.00077 0.00000 -0.00672 -0.00674 1.73593 A20 1.77688 0.00011 0.00000 -0.00160 -0.00157 1.77530 A21 1.55193 0.00024 0.00000 -0.00034 -0.00034 1.55159 A22 2.09055 0.00014 0.00000 0.00326 0.00324 2.09379 A23 2.11703 -0.00006 0.00000 -0.00146 -0.00148 2.11555 A24 2.00043 0.00010 0.00000 0.00177 0.00176 2.00219 A25 2.11587 0.00002 0.00000 -0.00176 -0.00185 2.11403 A26 2.08798 -0.00023 0.00000 0.00083 0.00069 2.08867 A27 2.07003 0.00013 0.00000 -0.00272 -0.00285 2.06718 A28 2.11662 -0.00002 0.00000 -0.00196 -0.00208 2.11454 A29 2.08768 -0.00020 0.00000 0.00102 0.00087 2.08855 A30 2.06978 0.00013 0.00000 -0.00293 -0.00308 2.06670 D1 -0.87820 -0.00015 0.00000 -0.02888 -0.02888 -0.90708 D2 1.26907 -0.00047 0.00000 -0.03809 -0.03810 1.23097 D3 -3.01227 -0.00002 0.00000 -0.02809 -0.02809 -3.04037 D4 -3.03491 0.00001 0.00000 -0.02659 -0.02660 -3.06151 D5 -0.88764 -0.00031 0.00000 -0.03579 -0.03581 -0.92346 D6 1.11420 0.00014 0.00000 -0.02579 -0.02581 1.08839 D7 1.24172 -0.00009 0.00000 -0.02794 -0.02791 1.21381 D8 -2.89420 -0.00041 0.00000 -0.03714 -0.03713 -2.93133 D9 -0.89236 0.00004 0.00000 -0.02714 -0.02712 -0.91948 D10 1.03157 -0.00017 0.00000 0.01106 0.01101 1.04257 D11 -1.96338 0.00056 0.00000 0.04230 0.04227 -1.92111 D12 2.95192 -0.00058 0.00000 0.00024 0.00019 2.95211 D13 -0.04302 0.00015 0.00000 0.03147 0.03145 -0.01158 D14 -0.62290 0.00003 0.00000 0.02340 0.02341 -0.59950 D15 2.66534 0.00076 0.00000 0.05463 0.05467 2.72000 D16 -0.02161 -0.00002 0.00000 0.02344 0.02346 0.00185 D17 1.78710 0.00012 0.00000 0.01953 0.01953 1.80663 D18 -1.81946 0.00037 0.00000 0.03295 0.03298 -1.78648 D19 -1.82845 -0.00003 0.00000 0.03382 0.03384 -1.79460 D20 -0.01974 0.00011 0.00000 0.02992 0.02992 0.01018 D21 2.65689 0.00037 0.00000 0.04334 0.04337 2.70026 D22 1.77949 -0.00027 0.00000 0.01056 0.01053 1.79002 D23 -2.69499 -0.00013 0.00000 0.00665 0.00660 -2.68839 D24 -0.01836 0.00013 0.00000 0.02007 0.02005 0.00170 D25 0.91530 0.00013 0.00000 -0.01093 -0.01093 0.90437 D26 3.06999 0.00004 0.00000 -0.01042 -0.01042 3.05958 D27 -1.20710 0.00021 0.00000 -0.00881 -0.00881 -1.21591 D28 -1.22920 0.00029 0.00000 -0.00567 -0.00566 -1.23486 D29 0.92549 0.00020 0.00000 -0.00516 -0.00514 0.92034 D30 2.93158 0.00037 0.00000 -0.00354 -0.00353 2.92804 D31 3.05093 -0.00010 0.00000 -0.01353 -0.01353 3.03739 D32 -1.07757 -0.00019 0.00000 -0.01302 -0.01302 -1.09059 D33 0.92852 -0.00002 0.00000 -0.01140 -0.01141 0.91711 D34 -1.03604 0.00020 0.00000 -0.00885 -0.00884 -1.04487 D35 1.95736 -0.00050 0.00000 -0.03792 -0.03794 1.91942 D36 -2.95228 0.00053 0.00000 -0.00368 -0.00365 -2.95593 D37 0.04111 -0.00018 0.00000 -0.03275 -0.03275 0.00836 D38 0.61798 -0.00001 0.00000 -0.01378 -0.01376 0.60422 D39 -2.67181 -0.00072 0.00000 -0.04285 -0.04287 -2.71468 D40 -0.00313 0.00001 0.00000 0.00221 0.00219 -0.00094 D41 2.99328 -0.00074 0.00000 -0.02838 -0.02837 2.96492 D42 -2.99801 0.00074 0.00000 0.03070 0.03065 -2.96736 D43 -0.00160 -0.00001 0.00000 0.00010 0.00009 -0.00150 Item Value Threshold Converged? Maximum Force 0.003432 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.077466 0.001800 NO RMS Displacement 0.019573 0.001200 NO Predicted change in Energy=-1.783138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427119 -1.400717 0.530475 2 6 0 -1.421758 -0.738995 -0.273687 3 6 0 -1.467703 0.643141 -0.272154 4 6 0 0.326337 1.424073 0.526563 5 6 0 1.239023 0.740496 -0.254048 6 6 0 1.288229 -0.656213 -0.252294 7 1 0 -1.316100 1.199063 -1.208897 8 1 0 -1.224303 -1.282899 -1.208595 9 1 0 -1.966648 -1.307804 0.494325 10 1 0 0.356989 -2.488031 0.388399 11 1 0 0.182454 2.504270 0.384160 12 1 0 0.025533 1.046058 1.515871 13 1 0 1.824788 1.285193 -1.011651 14 1 0 1.909977 -1.159838 -1.009728 15 1 0 0.096815 -1.042293 1.517336 16 1 0 -2.048057 1.172635 0.498383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.122004 0.000000 3 C 2.900331 1.382900 0.000000 4 C 2.826589 2.893976 2.113382 0.000000 5 C 2.420631 3.044509 2.708537 1.381893 0.000000 6 C 1.381493 2.711335 3.046945 2.420629 1.397576 7 H 3.580933 2.154495 1.099782 2.400010 2.765985 8 H 2.401134 1.099488 2.155411 3.569728 3.327652 9 H 2.395842 1.100132 2.154674 3.566787 3.877102 10 H 1.098798 2.580974 3.683758 3.914663 3.407948 11 H 3.915379 3.677639 2.572464 1.099003 2.152800 12 H 2.668142 2.912659 2.364134 1.100957 2.167611 13 H 3.397903 3.896408 3.435053 2.151917 1.101716 14 H 2.151538 3.437925 3.899163 3.397750 2.152325 15 H 1.100665 2.367661 2.913877 2.667821 2.760576 16 H 3.570668 2.154686 1.100410 2.387836 3.399676 6 7 8 9 10 6 C 0.000000 7 H 3.337614 0.000000 8 H 2.760447 2.483659 0.000000 9 H 3.402387 3.099768 1.857857 0.000000 10 H 2.152499 4.352613 2.550141 2.608342 0.000000 11 H 3.408293 2.546971 4.342636 4.377521 4.995353 12 H 2.760169 3.041011 3.795898 3.248539 3.724358 13 H 2.152574 3.148254 3.991346 4.833900 4.283899 14 H 1.101779 4.001457 3.142993 4.160804 2.476010 15 H 2.167975 3.801625 3.038741 2.318389 1.852660 16 H 3.878016 1.857758 3.101934 2.481778 4.381418 11 12 13 14 15 11 H 0.000000 12 H 1.852506 0.000000 13 H 2.476226 3.111731 0.000000 14 H 4.284034 3.846525 2.446516 0.000000 15 H 3.724182 2.089567 3.846929 3.112463 0.000000 16 H 2.600285 2.313240 4.158342 4.835377 3.247252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416927 -1.405890 0.512760 2 6 0 -1.439758 -0.722006 -0.254001 3 6 0 -1.469490 0.660571 -0.250843 4 6 0 0.349142 1.419887 0.512308 5 6 0 1.238013 0.726272 -0.286715 6 6 0 1.270899 -0.670917 -0.286659 7 1 0 -1.330113 1.215382 -1.190140 8 1 0 -1.267373 -1.267483 -1.192943 9 1 0 -1.975834 -1.284981 0.524442 10 1 0 0.331260 -2.492204 0.371553 11 1 0 0.215095 2.501798 0.373358 12 1 0 0.063735 1.044675 1.507228 13 1 0 1.814878 1.264652 -1.055579 14 1 0 1.871477 -1.181209 -1.056610 15 1 0 0.110594 -1.044367 1.506200 16 1 0 -2.028120 1.196237 0.531395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3794303 3.8610522 2.4561987 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2231824576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year Computational\Diels Alder\dielsalder_customgeom_method1attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000248 -0.000731 -0.010884 Ang= -1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111659563382 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0052 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 -0.000735316 -0.000176975 0.000043674 2 6 0.000322466 -0.000552462 0.000134123 3 6 -0.000144406 0.000498333 -0.000140356 4 6 -0.000349759 0.000295634 0.000272195 5 6 0.000399469 -0.000529894 -0.000138775 6 6 0.000315265 0.000581453 -0.000208846 7 1 0.000103601 -0.000010205 0.000011978 8 1 -0.000158757 0.000058340 -0.000145988 9 1 0.000169372 -0.000063467 0.000102417 10 1 -0.000076211 -0.000034329 0.000018720 11 1 -0.000063512 -0.000029903 -0.000026160 12 1 0.000133572 0.000104493 0.000064637 13 1 -0.000004705 -0.000004311 -0.000051339 14 1 0.000036734 -0.000009487 -0.000009314 15 1 0.000133185 -0.000079222 0.000111028 16 1 -0.000080997 -0.000047998 -0.000037993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735316 RMS 0.000237845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561896 RMS 0.000116946 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.10130 0.00057 0.00416 0.01024 0.01092 Eigenvalues --- 0.01754 0.01917 0.02376 0.03146 0.03190 Eigenvalues --- 0.03388 0.03479 0.03988 0.04742 0.04910 Eigenvalues --- 0.04989 0.05346 0.05600 0.05782 0.07022 Eigenvalues --- 0.07175 0.07411 0.08359 0.10821 0.11407 Eigenvalues --- 0.11597 0.13600 0.15887 0.35299 0.35522 Eigenvalues --- 0.35609 0.35739 0.36456 0.36998 0.37424 Eigenvalues --- 0.37929 0.38229 0.38788 0.46696 0.55765 Eigenvalues --- 0.56469 0.69567 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D21 R5 1 0.58843 0.57667 -0.17154 0.17027 -0.15712 D38 D14 D39 D15 R11 1 -0.15112 0.15031 -0.14738 0.14644 -0.12633 RFO step: Lambda0=1.561180703D-06 Lambda=-2.97704411D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01403038 RMS(Int)= 0.00010750 Iteration 2 RMS(Cart)= 0.00011603 RMS(Int)= 0.00005280 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01001 -0.00028 0.00000 -0.05102 -0.05104 3.95896 R2 2.61064 0.00056 0.00000 0.00361 0.00363 2.61427 R3 2.07643 0.00004 0.00000 0.00114 0.00114 2.07757 R4 2.07995 0.00003 0.00000 0.00137 0.00137 2.08133 R5 2.61330 0.00048 0.00000 0.00031 0.00027 2.61357 R6 2.07773 0.00007 0.00000 0.00157 0.00157 2.07930 R7 2.07895 0.00002 0.00000 0.00147 0.00147 2.08042 R8 3.99371 0.00011 0.00000 0.05663 0.05662 4.05033 R9 2.07829 0.00000 0.00000 -0.00156 -0.00156 2.07673 R10 2.07947 -0.00001 0.00000 -0.00177 -0.00177 2.07771 R11 2.61140 0.00051 0.00000 -0.00229 -0.00226 2.60914 R12 2.07681 -0.00002 0.00000 -0.00122 -0.00122 2.07559 R13 2.08051 -0.00001 0.00000 -0.00164 -0.00164 2.07887 R14 2.64104 -0.00020 0.00000 -0.00033 -0.00028 2.64076 R15 2.08194 0.00003 0.00000 0.00054 0.00054 2.08249 R16 2.08206 0.00003 0.00000 -0.00015 -0.00015 2.08191 A1 1.73180 -0.00005 0.00000 0.00791 0.00792 1.73972 A2 1.77621 -0.00004 0.00000 -0.00282 -0.00279 1.77341 A3 1.54756 0.00013 0.00000 0.01634 0.01634 1.56389 A4 2.09416 0.00005 0.00000 -0.00210 -0.00214 2.09202 A5 2.11716 -0.00003 0.00000 -0.00354 -0.00371 2.11346 A6 2.00316 -0.00004 0.00000 -0.00279 -0.00285 2.00031 A7 1.91792 0.00008 0.00000 0.00291 0.00277 1.92068 A8 1.58230 0.00008 0.00000 0.01555 0.01564 1.59794 A9 1.57655 -0.00014 0.00000 0.00232 0.00240 1.57895 A10 2.09592 -0.00011 0.00000 -0.00533 -0.00542 2.09051 A11 2.09384 0.00008 0.00000 -0.00223 -0.00226 2.09158 A12 2.01173 0.00002 0.00000 -0.00116 -0.00126 2.01047 A13 1.91934 -0.00002 0.00000 -0.00221 -0.00234 1.91700 A14 2.09403 -0.00003 0.00000 0.00365 0.00355 2.09758 A15 2.09348 0.00001 0.00000 0.00374 0.00367 2.09716 A16 1.58890 0.00001 0.00000 -0.01539 -0.01533 1.57357 A17 1.57606 0.00002 0.00000 -0.00680 -0.00671 1.56935 A18 2.01075 0.00002 0.00000 0.00315 0.00299 2.01373 A19 1.73593 -0.00009 0.00000 -0.00834 -0.00835 1.72758 A20 1.77530 -0.00001 0.00000 -0.00101 -0.00099 1.77432 A21 1.55159 0.00013 0.00000 -0.01272 -0.01270 1.53889 A22 2.09379 0.00006 0.00000 0.00308 0.00302 2.09681 A23 2.11555 -0.00004 0.00000 0.00335 0.00322 2.11877 A24 2.00219 -0.00003 0.00000 0.00243 0.00235 2.00455 A25 2.11403 0.00005 0.00000 0.00201 0.00208 2.11611 A26 2.08867 0.00000 0.00000 -0.00064 -0.00069 2.08799 A27 2.06718 -0.00006 0.00000 -0.00176 -0.00180 2.06538 A28 2.11454 0.00009 0.00000 -0.00005 0.00001 2.11455 A29 2.08855 -0.00004 0.00000 -0.00062 -0.00065 2.08790 A30 2.06670 -0.00005 0.00000 0.00019 0.00015 2.06685 D1 -0.90708 0.00005 0.00000 -0.01902 -0.01908 -0.92616 D2 1.23097 -0.00001 0.00000 -0.01734 -0.01736 1.21361 D3 -3.04037 0.00001 0.00000 -0.01828 -0.01831 -3.05867 D4 -3.06151 0.00003 0.00000 -0.01864 -0.01867 -3.08018 D5 -0.92346 -0.00004 0.00000 -0.01696 -0.01695 -0.94041 D6 1.08839 -0.00002 0.00000 -0.01791 -0.01790 1.07049 D7 1.21381 0.00005 0.00000 -0.01916 -0.01915 1.19466 D8 -2.93133 -0.00002 0.00000 -0.01748 -0.01743 -2.94876 D9 -0.91948 0.00000 0.00000 -0.01842 -0.01837 -0.93785 D10 1.04257 0.00000 0.00000 0.01128 0.01124 1.05381 D11 -1.92111 0.00005 0.00000 0.01447 0.01444 -1.90667 D12 2.95211 -0.00006 0.00000 0.01236 0.01233 2.96444 D13 -0.01158 -0.00001 0.00000 0.01555 0.01553 0.00395 D14 -0.59950 -0.00013 0.00000 -0.01232 -0.01230 -0.61180 D15 2.72000 -0.00008 0.00000 -0.00913 -0.00911 2.71090 D16 0.00185 0.00002 0.00000 0.02245 0.02246 0.02431 D17 1.80663 0.00000 0.00000 0.00338 0.00334 1.80997 D18 -1.78648 0.00000 0.00000 0.03061 0.03065 -1.75583 D19 -1.79460 -0.00009 0.00000 0.00356 0.00361 -1.79099 D20 0.01018 -0.00011 0.00000 -0.01551 -0.01551 -0.00533 D21 2.70026 -0.00010 0.00000 0.01172 0.01179 2.71205 D22 1.79002 -0.00007 0.00000 0.02621 0.02619 1.81621 D23 -2.68839 -0.00009 0.00000 0.00714 0.00708 -2.68131 D24 0.00170 -0.00008 0.00000 0.03438 0.03438 0.03607 D25 0.90437 -0.00005 0.00000 -0.02148 -0.02143 0.88294 D26 3.05958 -0.00003 0.00000 -0.02150 -0.02149 3.03809 D27 -1.21591 -0.00003 0.00000 -0.02189 -0.02189 -1.23781 D28 -1.23486 -0.00002 0.00000 -0.01809 -0.01805 -1.25291 D29 0.92034 0.00000 0.00000 -0.01812 -0.01811 0.90223 D30 2.92804 0.00000 0.00000 -0.01850 -0.01852 2.90952 D31 3.03739 -0.00005 0.00000 -0.02087 -0.02085 3.01654 D32 -1.09059 -0.00002 0.00000 -0.02089 -0.02091 -1.11150 D33 0.91711 -0.00002 0.00000 -0.02128 -0.02132 0.89579 D34 -1.04487 0.00004 0.00000 0.01296 0.01298 -1.03190 D35 1.91942 -0.00003 0.00000 0.01016 0.01017 1.92959 D36 -2.95593 0.00009 0.00000 0.01861 0.01864 -2.93729 D37 0.00836 0.00002 0.00000 0.01581 0.01583 0.02419 D38 0.60422 0.00013 0.00000 -0.00663 -0.00665 0.59757 D39 -2.71468 0.00006 0.00000 -0.00942 -0.00945 -2.72413 D40 -0.00094 0.00003 0.00000 0.00814 0.00813 0.00719 D41 2.96492 -0.00002 0.00000 0.00491 0.00489 2.96981 D42 -2.96736 0.00009 0.00000 0.01080 0.01080 -2.95656 D43 -0.00150 0.00004 0.00000 0.00757 0.00756 0.00606 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.042921 0.001800 NO RMS Displacement 0.014030 0.001200 NO Predicted change in Energy=-1.438708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410064 -1.391820 0.529035 2 6 0 -1.413070 -0.750140 -0.279311 3 6 0 -1.476937 0.631374 -0.267311 4 6 0 0.342914 1.436688 0.528635 5 6 0 1.245501 0.743081 -0.252751 6 6 0 1.282714 -0.653849 -0.250523 7 1 0 -1.325866 1.199538 -1.195791 8 1 0 -1.215310 -1.279855 -1.223237 9 1 0 -1.963154 -1.330517 0.477376 10 1 0 0.341407 -2.480606 0.392963 11 1 0 0.194622 2.514141 0.375363 12 1 0 0.034664 1.063480 1.516510 13 1 0 1.832386 1.280765 -1.014903 14 1 0 1.901441 -1.163117 -1.006539 15 1 0 0.088854 -1.032193 1.519263 16 1 0 -2.047537 1.151171 0.515680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.094993 0.000000 3 C 2.878933 1.383041 0.000000 4 C 2.829305 2.918642 2.143344 0.000000 5 C 2.422178 3.049330 2.724768 1.380695 0.000000 6 C 1.383412 2.697657 3.044299 2.420880 1.397428 7 H 3.564213 2.156104 1.098957 2.411372 2.776618 8 H 2.392662 1.100320 2.152914 3.588416 3.330121 9 H 2.374572 1.100911 2.154061 3.602499 3.889519 10 H 1.099402 2.554340 3.664254 3.919643 3.409764 11 H 3.914916 3.697134 2.598452 1.098357 2.153028 12 H 2.672925 2.934301 2.377745 1.100090 2.167733 13 H 3.398448 3.898545 3.454305 2.150662 1.102004 14 H 2.152788 3.418391 3.896165 3.397757 2.152219 15 H 1.101390 2.360126 2.900173 2.672314 2.762148 16 H 3.536493 2.156280 1.099476 2.407477 3.406042 6 7 8 9 10 6 C 0.000000 7 H 3.336655 0.000000 8 H 2.752850 2.482009 0.000000 9 H 3.394610 3.099483 1.858472 0.000000 10 H 2.153409 4.341359 2.545048 2.576982 0.000000 11 H 3.407616 2.551194 4.351763 4.409966 4.996935 12 H 2.762110 3.037454 3.815739 3.286685 3.730549 13 H 2.151545 3.164471 3.986054 4.842707 4.284042 14 H 1.101698 4.004182 3.126456 4.143082 2.475497 15 H 2.168084 3.788611 3.046881 2.320617 1.852090 16 H 3.864678 1.858031 3.102632 2.483418 4.348784 11 12 13 14 15 11 H 0.000000 12 H 1.852625 0.000000 13 H 2.477162 3.112405 0.000000 14 H 4.283120 3.848164 2.444872 0.000000 15 H 3.727758 2.096375 3.848593 3.111638 0.000000 16 H 2.627670 2.311907 4.172922 4.823641 3.215342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202861 -1.436660 0.518073 2 6 0 -1.519599 -0.529179 -0.255624 3 6 0 -1.374787 0.846242 -0.248507 4 6 0 0.561701 1.369773 0.506378 5 6 0 1.333207 0.547258 -0.290219 6 6 0 1.160030 -0.839376 -0.282495 7 1 0 -1.159480 1.383971 -1.182422 8 1 0 -1.423516 -1.083884 -1.201020 9 1 0 -2.134727 -1.019204 0.514764 10 1 0 -0.031530 -2.502919 0.388315 11 1 0 0.573897 2.457066 0.351351 12 1 0 0.221588 1.048501 1.502021 13 1 0 1.978176 0.989533 -1.066633 14 1 0 1.679208 -1.436924 -1.048738 15 1 0 -0.039843 -1.031479 1.513052 16 1 0 -1.844248 1.446997 0.543671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781502 3.8565745 2.4539371 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1984169247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year Computational\Diels Alder\dielsalder_customgeom_method1attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997580 0.002622 -0.000311 0.069471 Ang= 7.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111719166188 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0052 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 0.001140748 -0.000020682 0.000314807 2 6 -0.000959714 0.000152294 -0.000446268 3 6 0.001335999 0.000408822 0.000561637 4 6 -0.001356854 -0.000470896 -0.000532651 5 6 -0.000202260 -0.000192770 -0.000339155 6 6 -0.000029566 -0.000173937 0.000339449 7 1 0.000161307 0.000058555 -0.000066747 8 1 -0.000217313 -0.000018071 0.000044115 9 1 0.000053885 0.000047028 -0.000030490 10 1 -0.000047402 0.000109863 -0.000103580 11 1 0.000102752 0.000147219 0.000082188 12 1 -0.000074750 -0.000065655 0.000117300 13 1 0.000065732 0.000012109 0.000049699 14 1 0.000025651 -0.000014409 0.000029887 15 1 0.000114898 -0.000008991 -0.000067687 16 1 -0.000113115 0.000029520 0.000047496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356854 RMS 0.000400970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001297491 RMS 0.000199619 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10107 -0.00186 0.01002 0.01080 0.01135 Eigenvalues --- 0.01738 0.01914 0.02398 0.03180 0.03201 Eigenvalues --- 0.03413 0.03482 0.03982 0.04743 0.04931 Eigenvalues --- 0.04990 0.05346 0.05600 0.05783 0.07022 Eigenvalues --- 0.07177 0.07505 0.08351 0.10976 0.11404 Eigenvalues --- 0.11596 0.13595 0.15889 0.35299 0.35522 Eigenvalues --- 0.35609 0.35739 0.36456 0.36998 0.37425 Eigenvalues --- 0.37929 0.38230 0.38790 0.46695 0.55766 Eigenvalues --- 0.56495 0.69565 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D21 R5 1 -0.58520 -0.58002 0.17281 -0.16878 0.15717 D38 D14 D39 D15 R11 1 0.15129 -0.15032 0.14657 -0.14592 0.12655 RFO step: Lambda0=4.604627832D-07 Lambda=-1.86340371D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08100985 RMS(Int)= 0.00365224 Iteration 2 RMS(Cart)= 0.00469546 RMS(Int)= 0.00119447 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00119446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95896 0.00095 0.00000 0.10770 0.10714 4.06610 R2 2.61427 -0.00044 0.00000 -0.00610 -0.00535 2.60892 R3 2.07757 -0.00009 0.00000 -0.00331 -0.00331 2.07426 R4 2.08133 -0.00010 0.00000 -0.00301 -0.00301 2.07832 R5 2.61357 0.00002 0.00000 0.00035 -0.00083 2.61274 R6 2.07930 -0.00007 0.00000 -0.00329 -0.00329 2.07601 R7 2.08042 -0.00007 0.00000 -0.00347 -0.00347 2.07695 R8 4.05033 -0.00130 0.00000 -0.09687 -0.09717 3.95316 R9 2.07673 0.00011 0.00000 0.00372 0.00372 2.08045 R10 2.07771 0.00011 0.00000 0.00319 0.00319 2.08090 R11 2.60914 0.00019 0.00000 0.00667 0.00719 2.61632 R12 2.07559 0.00012 0.00000 0.00368 0.00368 2.07928 R13 2.07887 0.00015 0.00000 0.00347 0.00347 2.08234 R14 2.64076 -0.00010 0.00000 0.00055 0.00178 2.64254 R15 2.08249 0.00001 0.00000 0.00032 0.00032 2.08280 R16 2.08191 0.00000 0.00000 0.00049 0.00049 2.08240 A1 1.73972 -0.00002 0.00000 -0.04314 -0.04524 1.69448 A2 1.77341 0.00003 0.00000 0.00558 0.00698 1.78039 A3 1.56389 -0.00002 0.00000 -0.00893 -0.00861 1.55528 A4 2.09202 -0.00002 0.00000 0.01454 0.01498 2.10700 A5 2.11346 -0.00001 0.00000 0.00120 0.00000 2.11346 A6 2.00031 0.00004 0.00000 0.00402 0.00369 2.00400 A7 1.92068 -0.00035 0.00000 -0.02605 -0.03143 1.88926 A8 1.59794 0.00015 0.00000 0.02034 0.02242 1.62037 A9 1.57895 0.00020 0.00000 -0.03464 -0.03202 1.54693 A10 2.09051 0.00007 0.00000 0.00196 0.00197 2.09248 A11 2.09158 -0.00002 0.00000 0.01346 0.01320 2.10478 A12 2.01047 -0.00004 0.00000 0.00300 0.00275 2.01322 A13 1.91700 0.00028 0.00000 0.02225 0.01666 1.93366 A14 2.09758 -0.00002 0.00000 -0.00475 -0.00490 2.09267 A15 2.09716 -0.00002 0.00000 -0.00957 -0.00901 2.08815 A16 1.57357 -0.00011 0.00000 -0.01795 -0.01523 1.55834 A17 1.56935 -0.00014 0.00000 0.02037 0.02239 1.59173 A18 2.01373 0.00003 0.00000 0.00435 0.00414 2.01787 A19 1.72758 0.00012 0.00000 0.03708 0.03494 1.76252 A20 1.77432 -0.00003 0.00000 -0.00956 -0.00839 1.76593 A21 1.53889 0.00000 0.00000 0.01742 0.01793 1.55682 A22 2.09681 -0.00003 0.00000 -0.01077 -0.01007 2.08673 A23 2.11877 -0.00001 0.00000 -0.00187 -0.00323 2.11554 A24 2.00455 0.00000 0.00000 -0.00460 -0.00491 1.99964 A25 2.11611 0.00004 0.00000 0.00437 0.00298 2.11910 A26 2.08799 -0.00004 0.00000 -0.00365 -0.00298 2.08501 A27 2.06538 0.00001 0.00000 -0.00105 -0.00039 2.06498 A28 2.11455 -0.00011 0.00000 -0.00532 -0.00655 2.10800 A29 2.08790 0.00007 0.00000 0.00354 0.00408 2.09198 A30 2.06685 0.00004 0.00000 -0.00146 -0.00102 2.06582 D1 -0.92616 -0.00004 0.00000 -0.14593 -0.14464 -1.07080 D2 1.21361 0.00002 0.00000 -0.14154 -0.14112 1.07249 D3 -3.05867 -0.00002 0.00000 -0.13926 -0.13940 3.08512 D4 -3.08018 -0.00002 0.00000 -0.14800 -0.14710 3.05591 D5 -0.94041 0.00004 0.00000 -0.14360 -0.14359 -1.08400 D6 1.07049 0.00001 0.00000 -0.14133 -0.14186 0.92863 D7 1.19466 -0.00006 0.00000 -0.15061 -0.14954 1.04513 D8 -2.94876 0.00000 0.00000 -0.14622 -0.14602 -3.09478 D9 -0.93785 -0.00003 0.00000 -0.14395 -0.14429 -1.08214 D10 1.05381 -0.00012 0.00000 -0.00336 -0.00419 1.04962 D11 -1.90667 -0.00011 0.00000 0.01770 0.01724 -1.88943 D12 2.96444 -0.00011 0.00000 -0.01987 -0.02064 2.94380 D13 0.00395 -0.00010 0.00000 0.00119 0.00080 0.00475 D14 -0.61180 -0.00009 0.00000 0.03383 0.03388 -0.57792 D15 2.71090 -0.00007 0.00000 0.05489 0.05531 2.76621 D16 0.02431 -0.00010 0.00000 0.16963 0.16901 0.19332 D17 1.80997 -0.00006 0.00000 0.15967 0.15853 1.96850 D18 -1.75583 -0.00009 0.00000 0.13381 0.13411 -1.62172 D19 -1.79099 -0.00009 0.00000 0.16065 0.16117 -1.62983 D20 -0.00533 -0.00005 0.00000 0.15069 0.15069 0.14536 D21 2.71205 -0.00008 0.00000 0.12483 0.12627 2.83832 D22 1.81621 -0.00009 0.00000 0.11537 0.11441 1.93062 D23 -2.68131 -0.00006 0.00000 0.10542 0.10393 -2.57738 D24 0.03607 -0.00009 0.00000 0.07955 0.07951 0.11558 D25 0.88294 0.00001 0.00000 -0.14206 -0.14312 0.73983 D26 3.03809 0.00001 0.00000 -0.14367 -0.14433 2.89376 D27 -1.23781 0.00000 0.00000 -0.14526 -0.14612 -1.38393 D28 -1.25291 0.00001 0.00000 -0.13435 -0.13493 -1.38785 D29 0.90223 0.00001 0.00000 -0.13597 -0.13615 0.76608 D30 2.90952 0.00000 0.00000 -0.13755 -0.13794 2.77158 D31 3.01654 -0.00002 0.00000 -0.13876 -0.13893 2.87762 D32 -1.11150 -0.00002 0.00000 -0.14037 -0.14014 -1.25164 D33 0.89579 -0.00002 0.00000 -0.14196 -0.14193 0.75386 D34 -1.03190 -0.00017 0.00000 -0.00770 -0.00703 -1.03893 D35 1.92959 -0.00007 0.00000 -0.00992 -0.00960 1.91998 D36 -2.93729 -0.00021 0.00000 -0.01695 -0.01633 -2.95362 D37 0.02419 -0.00010 0.00000 -0.01917 -0.01890 0.00529 D38 0.59757 -0.00009 0.00000 0.03563 0.03543 0.63300 D39 -2.72413 0.00001 0.00000 0.03342 0.03286 -2.69128 D40 0.00719 -0.00006 0.00000 0.01787 0.01772 0.02491 D41 2.96981 -0.00007 0.00000 -0.00243 -0.00287 2.96694 D42 -2.95656 -0.00015 0.00000 0.02033 0.02054 -2.93602 D43 0.00606 -0.00016 0.00000 0.00003 -0.00005 0.00600 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.289339 0.001800 NO RMS Displacement 0.081190 0.001200 NO Predicted change in Energy=-6.437823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421918 -1.394171 0.581903 2 6 0 -1.400504 -0.729545 -0.349124 3 6 0 -1.483802 0.643168 -0.206612 4 6 0 0.327533 1.429234 0.484260 5 6 0 1.234065 0.712485 -0.278172 6 6 0 1.292087 -0.683489 -0.220430 7 1 0 -1.411655 1.292327 -1.092854 8 1 0 -1.126766 -1.163493 -1.320530 9 1 0 -1.956833 -1.396639 0.324264 10 1 0 0.339876 -2.485022 0.491590 11 1 0 0.182708 2.502344 0.288981 12 1 0 0.059820 1.108863 1.504030 13 1 0 1.803854 1.227134 -1.068904 14 1 0 1.909502 -1.212966 -0.963910 15 1 0 0.064382 -0.981778 1.536710 16 1 0 -2.023492 1.069687 0.653257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.151688 0.000000 3 C 2.899013 1.382603 0.000000 4 C 2.826670 2.888074 2.091922 0.000000 5 C 2.416053 3.004237 2.719692 1.384498 0.000000 6 C 1.380581 2.696058 3.076648 2.427046 1.398371 7 H 3.658425 2.154351 1.100926 2.351766 2.828384 8 H 2.463916 1.098577 2.152281 3.477713 3.190506 9 H 2.392663 1.099076 2.160185 3.637236 3.872100 10 H 1.097653 2.611019 3.687663 3.914282 3.408248 11 H 3.914825 3.654975 2.545467 1.100306 2.151886 12 H 2.691953 2.991066 2.350732 1.101925 2.170763 13 H 3.392072 3.822903 3.448658 2.152368 1.102171 14 H 2.152970 3.401146 3.941223 3.403093 2.152629 15 H 1.099799 2.401226 2.841917 2.643838 2.744537 16 H 3.472135 2.151771 1.101163 2.384355 3.406880 6 7 8 9 10 6 C 0.000000 7 H 3.460519 0.000000 8 H 2.700272 2.482751 0.000000 9 H 3.370572 3.088039 1.857071 0.000000 10 H 2.158518 4.454962 2.679786 2.547047 0.000000 11 H 3.411708 2.432200 4.212316 4.447578 4.993953 12 H 2.775746 2.990436 3.814411 3.425825 3.744258 13 H 2.152276 3.216259 3.790376 4.792480 4.284679 14 H 1.101957 4.162115 3.057539 4.079420 2.490046 15 H 2.164204 3.776883 3.100915 2.393208 1.851463 16 H 3.850976 1.863549 3.112402 2.489065 4.271721 11 12 13 14 15 11 H 0.000000 12 H 1.852900 0.000000 13 H 2.469439 3.110568 0.000000 14 H 4.284283 3.860432 2.444642 0.000000 15 H 3.702693 2.090901 3.833312 3.116250 0.000000 16 H 2.655658 2.250675 4.199905 4.826404 3.057485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638323 -1.313199 0.551186 2 6 0 -1.286183 -0.929542 -0.331337 3 6 0 -1.573836 0.413799 -0.175522 4 6 0 0.113157 1.463325 0.479223 5 6 0 1.099284 0.896530 -0.310163 6 6 0 1.370392 -0.474578 -0.265387 7 1 0 -1.622949 1.070478 -1.057791 8 1 0 -0.973419 -1.312233 -1.312458 9 1 0 -1.717939 -1.676692 0.349341 10 1 0 0.721006 -2.403389 0.453768 11 1 0 -0.197960 2.502757 0.296306 12 1 0 -0.077717 1.101195 1.502291 13 1 0 1.564665 1.495609 -1.109729 14 1 0 2.042827 -0.900402 -1.027498 15 1 0 0.245636 -0.964496 1.517499 16 1 0 -2.150969 0.749165 0.700267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787713 3.8575760 2.4649116 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2468622624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year Computational\Diels Alder\dielsalder_customgeom_method1attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988666 -0.003416 -0.000686 -0.150091 Ang= -17.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112527535284 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0053 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 -0.000946576 0.000501413 -0.001491220 2 6 0.000851405 0.000204048 0.002127492 3 6 -0.000973442 -0.000607880 -0.001330110 4 6 0.003685327 -0.000079054 0.000319074 5 6 -0.000378404 0.001386759 0.000805682 6 6 -0.001975330 0.000604832 -0.000815761 7 1 -0.000071349 -0.000213511 0.000327696 8 1 -0.000262408 -0.000502132 -0.000180189 9 1 0.000944437 -0.000037308 0.001045522 10 1 0.000395160 -0.000216388 -0.000517075 11 1 0.000140140 -0.000405627 0.000392500 12 1 0.000483691 -0.000133420 -0.000486926 13 1 0.000042150 -0.000127676 0.000291060 14 1 0.000455870 -0.000058143 0.000681366 15 1 -0.000798277 -0.000277205 0.000218967 16 1 -0.001592394 -0.000038709 -0.001388078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003685327 RMS 0.000945254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003276109 RMS 0.000623854 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10093 0.00159 0.01001 0.01087 0.01228 Eigenvalues --- 0.01739 0.01931 0.02397 0.03185 0.03199 Eigenvalues --- 0.03451 0.03479 0.03989 0.04742 0.04935 Eigenvalues --- 0.04985 0.05343 0.05597 0.05782 0.07015 Eigenvalues --- 0.07175 0.07570 0.08350 0.11091 0.11391 Eigenvalues --- 0.11575 0.13545 0.15888 0.35299 0.35522 Eigenvalues --- 0.35608 0.35739 0.36451 0.36997 0.37422 Eigenvalues --- 0.37929 0.38234 0.38792 0.46683 0.55724 Eigenvalues --- 0.56479 0.69451 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D21 R5 1 0.58631 0.57826 -0.17242 0.17002 -0.15715 D38 D14 D15 D39 R11 1 -0.15130 0.15028 0.14674 -0.14651 -0.13061 RFO step: Lambda0=4.840173156D-06 Lambda=-1.23858220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05466655 RMS(Int)= 0.00164394 Iteration 2 RMS(Cart)= 0.00211294 RMS(Int)= 0.00053487 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00053487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06610 -0.00243 0.00000 -0.06461 -0.06485 4.00125 R2 2.60892 -0.00035 0.00000 0.00183 0.00224 2.61116 R3 2.07426 0.00023 0.00000 0.00207 0.00207 2.07634 R4 2.07832 0.00035 0.00000 0.00204 0.00204 2.08036 R5 2.61274 -0.00019 0.00000 0.00123 0.00071 2.61345 R6 2.07601 0.00029 0.00000 0.00211 0.00211 2.07812 R7 2.07695 0.00019 0.00000 0.00214 0.00214 2.07909 R8 3.95316 0.00328 0.00000 0.05916 0.05903 4.01219 R9 2.08045 -0.00039 0.00000 -0.00241 -0.00241 2.07803 R10 2.08090 -0.00032 0.00000 -0.00188 -0.00188 2.07901 R11 2.61632 -0.00197 0.00000 -0.00542 -0.00528 2.61104 R12 2.07928 -0.00048 0.00000 -0.00240 -0.00240 2.07688 R13 2.08234 -0.00053 0.00000 -0.00233 -0.00233 2.08001 R14 2.64254 -0.00026 0.00000 -0.00222 -0.00169 2.64085 R15 2.08280 -0.00025 0.00000 -0.00043 -0.00043 2.08237 R16 2.08240 -0.00018 0.00000 -0.00036 -0.00036 2.08204 A1 1.69448 0.00029 0.00000 0.03095 0.02998 1.72446 A2 1.78039 -0.00001 0.00000 -0.00480 -0.00414 1.77625 A3 1.55528 -0.00041 0.00000 0.00066 0.00077 1.55605 A4 2.10700 -0.00014 0.00000 -0.01009 -0.00993 2.09706 A5 2.11346 0.00014 0.00000 0.00115 0.00079 2.11425 A6 2.00400 0.00005 0.00000 -0.00108 -0.00121 2.00279 A7 1.88926 0.00097 0.00000 0.02501 0.02254 1.91179 A8 1.62037 -0.00051 0.00000 -0.01859 -0.01767 1.60270 A9 1.54693 -0.00080 0.00000 0.01500 0.01620 1.56313 A10 2.09248 -0.00023 0.00000 -0.00080 -0.00066 2.09182 A11 2.10478 0.00033 0.00000 -0.00717 -0.00728 2.09751 A12 2.01322 0.00001 0.00000 -0.00111 -0.00120 2.01202 A13 1.93366 -0.00126 0.00000 -0.00767 -0.01014 1.92352 A14 2.09267 0.00030 0.00000 0.00418 0.00408 2.09675 A15 2.08815 -0.00031 0.00000 0.00315 0.00356 2.09171 A16 1.55834 0.00057 0.00000 0.01076 0.01197 1.57031 A17 1.59173 0.00130 0.00000 -0.00895 -0.00812 1.58362 A18 2.01787 -0.00023 0.00000 -0.00509 -0.00518 2.01269 A19 1.76252 0.00019 0.00000 -0.01895 -0.01991 1.74261 A20 1.76593 0.00028 0.00000 0.00650 0.00699 1.77291 A21 1.55682 -0.00017 0.00000 -0.01135 -0.01110 1.54572 A22 2.08673 -0.00015 0.00000 0.00464 0.00504 2.09177 A23 2.11554 -0.00004 0.00000 0.00306 0.00251 2.11805 A24 1.99964 0.00007 0.00000 0.00271 0.00261 2.00225 A25 2.11910 -0.00034 0.00000 -0.00112 -0.00184 2.11726 A26 2.08501 0.00027 0.00000 0.00185 0.00220 2.08721 A27 2.06498 0.00007 0.00000 -0.00015 0.00019 2.06517 A28 2.10800 0.00055 0.00000 0.00592 0.00542 2.11342 A29 2.09198 -0.00039 0.00000 -0.00316 -0.00300 2.08898 A30 2.06582 -0.00006 0.00000 0.00090 0.00102 2.06684 D1 -1.07080 0.00048 0.00000 0.09743 0.09792 -0.97288 D2 1.07249 0.00027 0.00000 0.09546 0.09559 1.16808 D3 3.08512 0.00025 0.00000 0.09506 0.09497 -3.10310 D4 3.05591 0.00054 0.00000 0.09910 0.09944 -3.12784 D5 -1.08400 0.00033 0.00000 0.09713 0.09712 -0.98688 D6 0.92863 0.00031 0.00000 0.09673 0.09649 1.02513 D7 1.04513 0.00058 0.00000 0.10045 0.10085 1.14598 D8 -3.09478 0.00037 0.00000 0.09849 0.09853 -2.99625 D9 -1.08214 0.00035 0.00000 0.09809 0.09790 -0.98424 D10 1.04962 0.00025 0.00000 0.00184 0.00142 1.05105 D11 -1.88943 -0.00032 0.00000 -0.01938 -0.01960 -1.90903 D12 2.94380 0.00039 0.00000 0.01338 0.01300 2.95680 D13 0.00475 -0.00017 0.00000 -0.00783 -0.00802 -0.00328 D14 -0.57792 0.00054 0.00000 -0.01804 -0.01805 -0.59597 D15 2.76621 -0.00003 0.00000 -0.03926 -0.03907 2.72714 D16 0.19332 -0.00012 0.00000 -0.11292 -0.11321 0.08010 D17 1.96850 -0.00009 0.00000 -0.10234 -0.10286 1.86564 D18 -1.62172 -0.00074 0.00000 -0.09802 -0.09794 -1.71966 D19 -1.62983 -0.00002 0.00000 -0.10621 -0.10600 -1.73582 D20 0.14536 0.00001 0.00000 -0.09564 -0.09564 0.04972 D21 2.83832 -0.00064 0.00000 -0.09132 -0.09072 2.74761 D22 1.93062 -0.00032 0.00000 -0.08104 -0.08149 1.84914 D23 -2.57738 -0.00029 0.00000 -0.07047 -0.07113 -2.64851 D24 0.11558 -0.00095 0.00000 -0.06615 -0.06621 0.04938 D25 0.73983 0.00035 0.00000 0.09584 0.09531 0.83514 D26 2.89376 0.00036 0.00000 0.09630 0.09600 2.98976 D27 -1.38393 0.00041 0.00000 0.09716 0.09681 -1.28712 D28 -1.38785 0.00006 0.00000 0.08824 0.08792 -1.29992 D29 0.76608 0.00006 0.00000 0.08870 0.08861 0.85470 D30 2.77158 0.00012 0.00000 0.08957 0.08942 2.86100 D31 2.87762 0.00028 0.00000 0.09312 0.09293 2.97054 D32 -1.25164 0.00028 0.00000 0.09358 0.09362 -1.15803 D33 0.75386 0.00034 0.00000 0.09444 0.09442 0.84828 D34 -1.03893 0.00032 0.00000 0.00488 0.00519 -1.03373 D35 1.91998 0.00039 0.00000 0.00864 0.00879 1.92877 D36 -2.95362 -0.00008 0.00000 0.00778 0.00803 -2.94559 D37 0.00529 0.00000 0.00000 0.01154 0.01163 0.01691 D38 0.63300 0.00022 0.00000 -0.01985 -0.01993 0.61307 D39 -2.69128 0.00030 0.00000 -0.01609 -0.01633 -2.70761 D40 0.02491 0.00001 0.00000 -0.01407 -0.01415 0.01077 D41 2.96694 0.00053 0.00000 0.00636 0.00615 2.97309 D42 -2.93602 -0.00008 0.00000 -0.01799 -0.01790 -2.95393 D43 0.00600 0.00044 0.00000 0.00244 0.00239 0.00840 Item Value Threshold Converged? Maximum Force 0.003276 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.202062 0.001800 NO RMS Displacement 0.054514 0.001200 NO Predicted change in Energy=-7.753815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416301 -1.394574 0.545581 2 6 0 -1.411269 -0.742133 -0.301508 3 6 0 -1.480134 0.638016 -0.245988 4 6 0 0.336849 1.433158 0.511728 5 6 0 1.242164 0.732126 -0.261613 6 6 0 1.286599 -0.664492 -0.241082 7 1 0 -1.358395 1.234138 -1.161982 8 1 0 -1.187787 -1.241111 -1.255655 9 1 0 -1.959239 -1.353149 0.431191 10 1 0 0.343648 -2.484098 0.423472 11 1 0 0.193098 2.509880 0.344737 12 1 0 0.042613 1.079098 1.511524 13 1 0 1.826116 1.262570 -1.030970 14 1 0 1.909576 -1.180374 -0.989185 15 1 0 0.079241 -1.016841 1.523148 16 1 0 -2.046688 1.125924 0.561061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.117369 0.000000 3 C 2.890410 1.382980 0.000000 4 C 2.829051 2.906744 2.123161 0.000000 5 C 2.420014 3.035744 2.723969 1.381701 0.000000 6 C 1.381766 2.699661 3.057999 2.422578 1.397476 7 H 3.602145 2.156121 1.099649 2.390558 2.797426 8 H 2.416837 1.099691 2.153140 3.549630 3.284273 9 H 2.378653 1.100209 2.157046 3.611373 3.882954 10 H 1.098750 2.576776 3.677220 3.918256 3.408925 11 H 3.915982 3.683369 2.579251 1.099035 2.151420 12 H 2.681743 2.952582 2.366889 1.100693 2.168716 13 H 3.396102 3.877062 3.455076 2.151031 1.101944 14 H 2.152036 3.419498 3.917782 3.399524 2.152314 15 H 1.100877 2.372015 2.880979 2.663049 2.756202 16 H 3.524126 2.153467 1.100167 2.403762 3.412978 6 7 8 9 10 6 C 0.000000 7 H 3.383614 0.000000 8 H 2.735769 2.482889 0.000000 9 H 3.385507 3.097300 1.858263 0.000000 10 H 2.154473 4.385875 2.590324 2.565618 0.000000 11 H 3.408161 2.510947 4.305581 4.423010 4.996867 12 H 2.767532 3.022334 3.815041 3.330219 3.737760 13 H 2.151411 3.187332 3.924603 4.827920 4.283764 14 H 1.101768 4.066862 3.109397 4.124930 2.479401 15 H 2.166650 3.787298 3.062255 2.336851 1.852577 16 H 3.867793 1.858584 3.105000 2.484012 4.331847 11 12 13 14 15 11 H 0.000000 12 H 1.852343 0.000000 13 H 2.472873 3.111081 0.000000 14 H 4.282945 3.852832 2.444726 0.000000 15 H 3.720131 2.096291 3.843281 3.112666 0.000000 16 H 2.641736 2.295812 4.189492 4.834697 3.168063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381611 -1.405719 0.527511 2 6 0 -1.442943 -0.698132 -0.280931 3 6 0 -1.469414 0.683395 -0.223343 4 6 0 0.385898 1.423161 0.496640 5 6 0 1.253562 0.696278 -0.295762 6 6 0 1.256713 -0.701065 -0.276813 7 1 0 -1.349070 1.276617 -1.141402 8 1 0 -1.254401 -1.202516 -1.239768 9 1 0 -1.993504 -1.293328 0.462765 10 1 0 0.273943 -2.492457 0.406439 11 1 0 0.270895 2.503872 0.333188 12 1 0 0.102143 1.076947 1.502197 13 1 0 1.836911 1.209904 -1.076897 14 1 0 1.848278 -1.234486 -1.038000 15 1 0 0.076436 -1.019163 1.512078 16 1 0 -2.004198 1.187107 0.595587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758896 3.8571587 2.4541594 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1954690970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year Computational\Diels Alder\dielsalder_customgeom_method1attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995894 0.001894 0.000653 0.090501 Ang= 10.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111757411913 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0052 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 0.000160590 0.000037770 -0.000008211 2 6 -0.000131816 0.000404619 0.000183138 3 6 -0.000132098 -0.000376009 -0.000303096 4 6 0.000310604 0.000104608 0.000183946 5 6 -0.000120604 0.000333959 -0.000096789 6 6 -0.000072012 -0.000106399 0.000026472 7 1 0.000286782 -0.000114764 0.000043795 8 1 -0.000211996 -0.000172950 0.000060205 9 1 0.000153385 0.000132994 0.000218075 10 1 0.000050827 0.000012923 -0.000179028 11 1 -0.000095060 -0.000009286 0.000143617 12 1 0.000015227 -0.000195993 -0.000104541 13 1 0.000015447 0.000010539 -0.000005576 14 1 0.000040951 -0.000015698 0.000034380 15 1 -0.000101088 -0.000166818 0.000023435 16 1 -0.000169139 0.000120507 -0.000219824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404619 RMS 0.000164492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327321 RMS 0.000082648 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10101 0.00163 0.01005 0.01087 0.01240 Eigenvalues --- 0.01744 0.01925 0.02397 0.03189 0.03200 Eigenvalues --- 0.03452 0.03482 0.03987 0.04749 0.04937 Eigenvalues --- 0.04991 0.05346 0.05600 0.05783 0.07022 Eigenvalues --- 0.07178 0.07580 0.08354 0.11141 0.11405 Eigenvalues --- 0.11599 0.13586 0.15895 0.35299 0.35522 Eigenvalues --- 0.35609 0.35739 0.36455 0.36998 0.37425 Eigenvalues --- 0.37929 0.38234 0.38793 0.46703 0.55764 Eigenvalues --- 0.56507 0.69555 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D21 R5 1 0.58612 0.57881 -0.17269 0.16945 -0.15716 D38 D14 D39 D15 R11 1 -0.15125 0.15038 -0.14668 0.14641 -0.12767 RFO step: Lambda0=7.012571965D-07 Lambda=-1.93721271D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504179 RMS(Int)= 0.00066173 Iteration 2 RMS(Cart)= 0.00082319 RMS(Int)= 0.00021430 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00125 0.00003 0.00000 0.00413 0.00408 4.00533 R2 2.61116 -0.00001 0.00000 0.00059 0.00069 2.61185 R3 2.07634 0.00000 0.00000 0.00021 0.00021 2.07654 R4 2.08036 -0.00001 0.00000 -0.00037 -0.00037 2.07999 R5 2.61345 -0.00033 0.00000 -0.00012 -0.00027 2.61318 R6 2.07812 -0.00002 0.00000 -0.00025 -0.00025 2.07787 R7 2.07909 -0.00001 0.00000 0.00001 0.00001 2.07910 R8 4.01219 0.00019 0.00000 -0.01322 -0.01327 3.99892 R9 2.07803 -0.00007 0.00000 -0.00006 -0.00006 2.07797 R10 2.07901 -0.00002 0.00000 0.00019 0.00019 2.07921 R11 2.61104 -0.00010 0.00000 0.00096 0.00101 2.61205 R12 2.07688 -0.00002 0.00000 -0.00023 -0.00023 2.07665 R13 2.08001 -0.00004 0.00000 0.00016 0.00016 2.08017 R14 2.64085 0.00018 0.00000 -0.00004 0.00011 2.64095 R15 2.08237 0.00002 0.00000 -0.00021 -0.00021 2.08216 R16 2.08204 0.00001 0.00000 0.00009 0.00009 2.08213 A1 1.72446 0.00001 0.00000 0.00842 0.00800 1.73246 A2 1.77625 0.00000 0.00000 -0.00240 -0.00211 1.77414 A3 1.55605 -0.00004 0.00000 -0.00514 -0.00512 1.55093 A4 2.09706 -0.00002 0.00000 -0.00266 -0.00259 2.09448 A5 2.11425 0.00003 0.00000 0.00227 0.00228 2.11653 A6 2.00279 0.00000 0.00000 -0.00007 -0.00010 2.00269 A7 1.91179 0.00007 0.00000 0.00775 0.00673 1.91853 A8 1.60270 -0.00007 0.00000 -0.01757 -0.01716 1.58554 A9 1.56313 -0.00002 0.00000 0.01027 0.01071 1.57384 A10 2.09182 0.00003 0.00000 0.00306 0.00315 2.09496 A11 2.09751 -0.00002 0.00000 -0.00333 -0.00332 2.09419 A12 2.01202 -0.00001 0.00000 -0.00015 -0.00014 2.01188 A13 1.92352 -0.00001 0.00000 -0.00329 -0.00432 1.91920 A14 2.09675 0.00005 0.00000 -0.00234 -0.00231 2.09444 A15 2.09171 -0.00003 0.00000 0.00191 0.00199 2.09369 A16 1.57031 -0.00003 0.00000 0.01421 0.01467 1.58498 A17 1.58362 0.00002 0.00000 -0.00776 -0.00736 1.57625 A18 2.01269 -0.00001 0.00000 -0.00085 -0.00087 2.01182 A19 1.74261 -0.00002 0.00000 -0.00717 -0.00760 1.73501 A20 1.77291 0.00000 0.00000 0.00031 0.00060 1.77351 A21 1.54572 -0.00006 0.00000 0.00594 0.00597 1.55170 A22 2.09177 0.00001 0.00000 0.00224 0.00234 2.09411 A23 2.11805 0.00001 0.00000 -0.00233 -0.00235 2.11570 A24 2.00225 0.00001 0.00000 0.00056 0.00054 2.00278 A25 2.11726 -0.00005 0.00000 -0.00253 -0.00269 2.11456 A26 2.08721 0.00002 0.00000 0.00101 0.00109 2.08830 A27 2.06517 0.00003 0.00000 0.00156 0.00162 2.06679 A28 2.11342 -0.00002 0.00000 0.00113 0.00102 2.11444 A29 2.08898 0.00000 0.00000 -0.00066 -0.00060 2.08838 A30 2.06684 0.00002 0.00000 -0.00020 -0.00017 2.06667 D1 -0.97288 0.00008 0.00000 0.06334 0.06341 -0.90947 D2 1.16808 0.00011 0.00000 0.06097 0.06103 1.22910 D3 -3.10310 0.00010 0.00000 0.06104 0.06100 -3.04210 D4 -3.12784 0.00010 0.00000 0.06400 0.06405 -3.06378 D5 -0.98688 0.00012 0.00000 0.06164 0.06166 -0.92521 D6 1.02513 0.00011 0.00000 0.06170 0.06164 1.08677 D7 1.14598 0.00011 0.00000 0.06541 0.06545 1.21142 D8 -2.99625 0.00013 0.00000 0.06305 0.06306 -2.93319 D9 -0.98424 0.00013 0.00000 0.06311 0.06303 -0.92121 D10 1.05105 -0.00002 0.00000 -0.00805 -0.00833 1.04272 D11 -1.90903 -0.00004 0.00000 -0.00976 -0.00991 -1.91894 D12 2.95680 -0.00002 0.00000 -0.00631 -0.00650 2.95031 D13 -0.00328 -0.00004 0.00000 -0.00802 -0.00808 -0.01135 D14 -0.59597 0.00002 0.00000 -0.00762 -0.00768 -0.60365 D15 2.72714 -0.00001 0.00000 -0.00934 -0.00926 2.71788 D16 0.08010 -0.00012 0.00000 -0.07514 -0.07517 0.00493 D17 1.86564 -0.00014 0.00000 -0.06061 -0.06076 1.80488 D18 -1.71966 -0.00012 0.00000 -0.06410 -0.06400 -1.78366 D19 -1.73582 -0.00009 0.00000 -0.05982 -0.05971 -1.79553 D20 0.04972 -0.00011 0.00000 -0.04530 -0.04530 0.00441 D21 2.74761 -0.00009 0.00000 -0.04879 -0.04854 2.69907 D22 1.84914 -0.00010 0.00000 -0.05872 -0.05887 1.79027 D23 -2.64851 -0.00013 0.00000 -0.04420 -0.04446 -2.69297 D24 0.04938 -0.00011 0.00000 -0.04769 -0.04770 0.00168 D25 0.83514 0.00014 0.00000 0.06634 0.06625 0.90139 D26 2.98976 0.00014 0.00000 0.06628 0.06624 3.05600 D27 -1.28712 0.00015 0.00000 0.06815 0.06812 -1.21900 D28 -1.29992 0.00011 0.00000 0.06348 0.06339 -1.23654 D29 0.85470 0.00011 0.00000 0.06341 0.06338 0.91807 D30 2.86100 0.00011 0.00000 0.06528 0.06526 2.92626 D31 2.97054 0.00012 0.00000 0.06417 0.06414 3.03469 D32 -1.15803 0.00012 0.00000 0.06410 0.06414 -1.09389 D33 0.84828 0.00012 0.00000 0.06597 0.06602 0.91430 D34 -1.03373 0.00001 0.00000 -0.01063 -0.01035 -1.04408 D35 1.92877 0.00002 0.00000 -0.01021 -0.01006 1.91871 D36 -2.94559 0.00002 0.00000 -0.00706 -0.00688 -2.95246 D37 0.01691 0.00003 0.00000 -0.00664 -0.00659 0.01032 D38 0.61307 -0.00007 0.00000 -0.00853 -0.00848 0.60459 D39 -2.70761 -0.00006 0.00000 -0.00811 -0.00820 -2.71581 D40 0.01077 -0.00002 0.00000 -0.00977 -0.00977 0.00100 D41 2.97309 0.00000 0.00000 -0.00813 -0.00826 2.96484 D42 -2.95393 -0.00002 0.00000 -0.01014 -0.01001 -2.96393 D43 0.00840 0.00000 0.00000 -0.00849 -0.00849 -0.00010 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.116839 0.001800 NO RMS Displacement 0.035029 0.001200 NO Predicted change in Energy=-1.067164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425202 -1.400223 0.530857 2 6 0 -1.420666 -0.739820 -0.274779 3 6 0 -1.468685 0.642180 -0.271616 4 6 0 0.327598 1.425658 0.526861 5 6 0 1.239626 0.740508 -0.253751 6 6 0 1.288253 -0.656177 -0.251339 7 1 0 -1.314627 1.199860 -1.206716 8 1 0 -1.224336 -1.281512 -1.211294 9 1 0 -1.963861 -1.310691 0.493019 10 1 0 0.353268 -2.487417 0.388293 11 1 0 0.181949 2.505154 0.381649 12 1 0 0.027110 1.049095 1.516620 13 1 0 1.824364 1.284246 -1.013006 14 1 0 1.909436 -1.160417 -1.008882 15 1 0 0.097012 -1.042356 1.518645 16 1 0 -2.048950 1.170052 0.499899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119530 0.000000 3 C 2.898651 1.382837 0.000000 4 C 2.827569 2.896265 2.116138 0.000000 5 C 2.421079 3.044498 2.710155 1.382238 0.000000 6 C 1.382133 2.710311 3.047433 2.421258 1.397533 7 H 3.578630 2.154556 1.099615 2.398578 2.764662 8 H 2.402115 1.099561 2.154829 3.571897 3.328147 9 H 2.391039 1.100213 2.154895 3.569249 3.876521 10 H 1.098859 2.576936 3.680947 3.915612 3.408424 11 H 3.915789 3.678195 2.573328 1.098913 2.153228 12 H 2.670087 2.916398 2.366595 1.100779 2.167864 13 H 3.398167 3.895130 3.435998 2.152091 1.101833 14 H 2.152035 3.435897 3.899310 3.398309 2.152298 15 H 1.100683 2.368806 2.914464 2.669813 2.761442 16 H 3.567731 2.154641 1.100270 2.390407 3.401064 6 7 8 9 10 6 C 0.000000 7 H 3.336555 0.000000 8 H 2.761460 2.483018 0.000000 9 H 3.399809 3.100560 1.858071 0.000000 10 H 2.153316 4.349936 2.549847 2.600911 0.000000 11 H 3.408605 2.542918 4.342112 4.379221 4.995514 12 H 2.761179 3.039662 3.799915 3.252740 3.726449 13 H 2.152392 3.146094 3.989612 4.832438 4.284064 14 H 1.101817 4.000579 3.142637 4.157009 2.476830 15 H 2.168187 3.801033 3.042322 2.317565 1.852448 16 H 3.877679 1.858132 3.101344 2.482212 4.377236 11 12 13 14 15 11 H 0.000000 12 H 1.852630 0.000000 13 H 2.476531 3.111980 0.000000 14 H 4.284180 3.847500 2.446146 0.000000 15 H 3.726231 2.092620 3.847867 3.112429 0.000000 16 H 2.602574 2.314817 4.159866 4.834908 3.246190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399872 -1.409676 0.513351 2 6 0 -1.446538 -0.707301 -0.254663 3 6 0 -1.463307 0.675427 -0.250250 4 6 0 0.365958 1.417689 0.511903 5 6 0 1.246341 0.712669 -0.287129 6 6 0 1.263498 -0.684759 -0.285984 7 1 0 -1.315641 1.230109 -1.188161 8 1 0 -1.281441 -1.252664 -1.195066 9 1 0 -1.986840 -1.266289 0.523845 10 1 0 0.300574 -2.494879 0.372051 11 1 0 0.241783 2.500289 0.369884 12 1 0 0.077119 1.047344 1.507458 13 1 0 1.827728 1.243587 -1.057941 14 1 0 1.857716 -1.202374 -1.056035 15 1 0 0.099866 -1.045153 1.507646 16 1 0 -2.015810 1.215737 0.532947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776063 3.8609118 2.4557829 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2157164295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year Computational\Diels Alder\dielsalder_customgeom_method1attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000935 0.000207 -0.004062 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655307046 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0052 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 -0.000301059 0.000110368 -0.000250050 2 6 0.000300979 -0.000623213 0.000202045 3 6 0.000175064 0.000531126 0.000027237 4 6 -0.000177441 -0.000090577 -0.000108425 5 6 0.000087119 -0.000328766 0.000054037 6 6 -0.000110043 0.000363151 0.000015754 7 1 -0.000074811 0.000010488 -0.000097671 8 1 -0.000085131 0.000006765 -0.000081222 9 1 -0.000008979 -0.000008183 0.000008888 10 1 0.000038255 -0.000008295 0.000005295 11 1 0.000023047 0.000004186 0.000019536 12 1 0.000088022 0.000055449 0.000080622 13 1 0.000001309 -0.000020804 0.000037378 14 1 0.000022075 0.000000151 0.000040628 15 1 0.000074161 -0.000011173 0.000066555 16 1 -0.000052568 0.000009326 -0.000020609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623213 RMS 0.000169520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495213 RMS 0.000078497 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10112 0.00173 0.01036 0.01084 0.01212 Eigenvalues --- 0.01785 0.01887 0.02386 0.03161 0.03197 Eigenvalues --- 0.03458 0.03474 0.03922 0.04749 0.04912 Eigenvalues --- 0.04952 0.05340 0.05600 0.05781 0.07015 Eigenvalues --- 0.07155 0.07587 0.08364 0.11174 0.11405 Eigenvalues --- 0.11602 0.13608 0.15896 0.35300 0.35523 Eigenvalues --- 0.35609 0.35739 0.36456 0.36998 0.37428 Eigenvalues --- 0.37930 0.38234 0.38793 0.46717 0.55779 Eigenvalues --- 0.56510 0.69580 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D21 R5 1 0.58730 0.57771 -0.17216 0.17138 -0.15722 D14 D38 D15 D39 R11 1 0.15037 -0.14948 0.14746 -0.14573 -0.12531 RFO step: Lambda0=1.371922326D-06 Lambda=-2.74076136D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239277 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00533 -0.00025 0.00000 -0.00035 -0.00035 4.00498 R2 2.61185 -0.00005 0.00000 -0.00051 -0.00051 2.61134 R3 2.07654 0.00001 0.00000 0.00005 0.00005 2.07660 R4 2.07999 0.00003 0.00000 0.00014 0.00014 2.08013 R5 2.61318 0.00050 0.00000 0.00026 0.00026 2.61344 R6 2.07787 0.00005 0.00000 0.00011 0.00011 2.07798 R7 2.07910 0.00001 0.00000 0.00000 0.00000 2.07910 R8 3.99892 -0.00004 0.00000 0.00556 0.00556 4.00448 R9 2.07797 0.00008 0.00000 0.00002 0.00002 2.07799 R10 2.07921 0.00002 0.00000 -0.00009 -0.00009 2.07912 R11 2.61205 0.00000 0.00000 -0.00065 -0.00065 2.61140 R12 2.07665 0.00000 0.00000 -0.00004 -0.00004 2.07661 R13 2.08017 0.00003 0.00000 -0.00004 -0.00004 2.08014 R14 2.64095 -0.00033 0.00000 -0.00020 -0.00020 2.64076 R15 2.08216 -0.00004 0.00000 0.00002 0.00002 2.08218 R16 2.08213 -0.00002 0.00000 0.00006 0.00006 2.08219 A1 1.73246 0.00005 0.00000 0.00135 0.00135 1.73381 A2 1.77414 -0.00002 0.00000 -0.00021 -0.00021 1.77393 A3 1.55093 0.00006 0.00000 -0.00003 -0.00003 1.55091 A4 2.09448 0.00001 0.00000 -0.00006 -0.00006 2.09441 A5 2.11653 -0.00005 0.00000 -0.00029 -0.00029 2.11624 A6 2.00269 0.00000 0.00000 -0.00012 -0.00012 2.00257 A7 1.91853 -0.00005 0.00000 0.00034 0.00033 1.91886 A8 1.58554 0.00008 0.00000 0.00010 0.00010 1.58564 A9 1.57384 0.00002 0.00000 0.00015 0.00016 1.57399 A10 2.09496 -0.00006 0.00000 -0.00035 -0.00035 2.09461 A11 2.09419 0.00004 0.00000 -0.00004 -0.00003 2.09415 A12 2.01188 0.00000 0.00000 0.00015 0.00015 2.01202 A13 1.91920 -0.00008 0.00000 -0.00041 -0.00041 1.91879 A14 2.09444 -0.00004 0.00000 0.00016 0.00016 2.09460 A15 2.09369 0.00003 0.00000 0.00043 0.00043 2.09412 A16 1.58498 0.00011 0.00000 0.00077 0.00077 1.58575 A17 1.57625 0.00003 0.00000 -0.00207 -0.00206 1.57419 A18 2.01182 0.00000 0.00000 0.00014 0.00014 2.01196 A19 1.73501 0.00001 0.00000 -0.00101 -0.00101 1.73400 A20 1.77351 0.00001 0.00000 0.00021 0.00021 1.77372 A21 1.55170 0.00007 0.00000 -0.00056 -0.00056 1.55114 A22 2.09411 0.00001 0.00000 0.00025 0.00025 2.09435 A23 2.11570 -0.00003 0.00000 0.00052 0.00052 2.11622 A24 2.00278 -0.00002 0.00000 -0.00022 -0.00022 2.00257 A25 2.11456 0.00004 0.00000 0.00048 0.00048 2.11504 A26 2.08830 -0.00001 0.00000 -0.00013 -0.00013 2.08816 A27 2.06679 -0.00003 0.00000 -0.00043 -0.00043 2.06636 A28 2.11444 0.00007 0.00000 0.00064 0.00064 2.11508 A29 2.08838 -0.00004 0.00000 -0.00023 -0.00023 2.08815 A30 2.06667 -0.00003 0.00000 -0.00031 -0.00031 2.06636 D1 -0.90947 0.00007 0.00000 0.00476 0.00476 -0.90470 D2 1.22910 0.00002 0.00000 0.00450 0.00450 1.23361 D3 -3.04210 0.00003 0.00000 0.00466 0.00466 -3.03745 D4 -3.06378 0.00005 0.00000 0.00442 0.00442 -3.05936 D5 -0.92521 0.00000 0.00000 0.00416 0.00416 -0.92105 D6 1.08677 0.00001 0.00000 0.00432 0.00432 1.09108 D7 1.21142 0.00003 0.00000 0.00456 0.00456 1.21599 D8 -2.93319 -0.00001 0.00000 0.00431 0.00431 -2.92889 D9 -0.92121 -0.00001 0.00000 0.00446 0.00446 -0.91675 D10 1.04272 0.00005 0.00000 0.00031 0.00031 1.04303 D11 -1.91894 0.00002 0.00000 -0.00035 -0.00035 -1.91929 D12 2.95031 0.00007 0.00000 0.00093 0.00093 2.95124 D13 -0.01135 0.00003 0.00000 0.00027 0.00027 -0.01108 D14 -0.60365 -0.00004 0.00000 -0.00043 -0.00043 -0.60408 D15 2.71788 -0.00007 0.00000 -0.00109 -0.00109 2.71679 D16 0.00493 -0.00003 0.00000 -0.00492 -0.00492 0.00001 D17 1.80488 0.00003 0.00000 -0.00415 -0.00415 1.80073 D18 -1.78366 -0.00002 0.00000 -0.00226 -0.00226 -1.78592 D19 -1.79553 -0.00006 0.00000 -0.00510 -0.00510 -1.80063 D20 0.00441 0.00000 0.00000 -0.00432 -0.00432 0.00009 D21 2.69907 -0.00005 0.00000 -0.00244 -0.00244 2.69663 D22 1.79027 -0.00002 0.00000 -0.00452 -0.00452 1.78575 D23 -2.69297 0.00004 0.00000 -0.00374 -0.00374 -2.69671 D24 0.00168 -0.00001 0.00000 -0.00186 -0.00186 -0.00018 D25 0.90139 -0.00003 0.00000 0.00330 0.00330 0.90469 D26 3.05600 -0.00002 0.00000 0.00328 0.00328 3.05928 D27 -1.21900 -0.00002 0.00000 0.00295 0.00295 -1.21605 D28 -1.23654 -0.00002 0.00000 0.00289 0.00289 -1.23364 D29 0.91807 0.00000 0.00000 0.00287 0.00287 0.92094 D30 2.92626 0.00000 0.00000 0.00254 0.00254 2.92881 D31 3.03469 -0.00001 0.00000 0.00278 0.00278 3.03747 D32 -1.09389 0.00000 0.00000 0.00275 0.00276 -1.09113 D33 0.91430 0.00000 0.00000 0.00243 0.00243 0.91673 D34 -1.04408 -0.00001 0.00000 0.00106 0.00106 -1.04302 D35 1.91871 0.00000 0.00000 0.00044 0.00044 1.91915 D36 -2.95246 -0.00003 0.00000 0.00139 0.00139 -2.95107 D37 0.01032 -0.00002 0.00000 0.00077 0.00077 0.01109 D38 0.60459 0.00008 0.00000 -0.00012 -0.00012 0.60447 D39 -2.71581 0.00008 0.00000 -0.00074 -0.00074 -2.71655 D40 0.00100 -0.00001 0.00000 -0.00113 -0.00113 -0.00014 D41 2.96484 0.00003 0.00000 -0.00048 -0.00048 2.96436 D42 -2.96393 -0.00001 0.00000 -0.00055 -0.00055 -2.96448 D43 -0.00010 0.00002 0.00000 0.00011 0.00011 0.00001 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.008052 0.001800 NO RMS Displacement 0.002392 0.001200 NO Predicted change in Energy=-6.843672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425296 -1.400495 0.529219 2 6 0 -1.421927 -0.740634 -0.273255 3 6 0 -1.469184 0.641532 -0.273712 4 6 0 0.328473 1.426314 0.528191 5 6 0 1.240295 0.741316 -0.252184 6 6 0 1.288059 -0.655296 -0.251719 7 1 0 -1.313380 1.196880 -1.209921 8 1 0 -1.228450 -1.284664 -1.209075 9 1 0 -1.963768 -1.309101 0.497280 10 1 0 0.353866 -2.487566 0.385250 11 1 0 0.182866 2.505845 0.383358 12 1 0 0.026324 1.049350 1.517270 13 1 0 1.825739 1.285352 -1.010693 14 1 0 1.909335 -1.158567 -1.009876 15 1 0 0.097904 -1.044269 1.517947 16 1 0 -2.048753 1.172142 0.496381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119343 0.000000 3 C 2.898901 1.382973 0.000000 4 C 2.828467 2.898600 2.119081 0.000000 5 C 2.421192 3.046973 2.711401 1.381893 0.000000 6 C 1.381863 2.711415 3.047070 2.421191 1.397428 7 H 3.576865 2.154782 1.099625 2.401949 2.765150 8 H 2.402074 1.099619 2.154783 3.576522 3.333907 9 H 2.391025 1.100214 2.154997 3.569009 3.877103 10 H 1.098887 2.576595 3.680897 3.916572 3.408484 11 H 3.916573 3.680506 2.576174 1.098893 2.153052 12 H 2.671547 2.916753 2.368644 1.100761 2.167851 13 H 3.397991 3.898175 3.437174 2.151706 1.101842 14 H 2.151677 3.437236 3.898293 3.397997 2.152037 15 H 1.100757 2.368646 2.916801 2.671434 2.761654 16 H 3.569378 2.154985 1.100222 2.390988 3.400559 6 7 8 9 10 6 C 0.000000 7 H 3.334096 0.000000 8 H 2.765041 2.482998 0.000000 9 H 3.400417 3.101207 1.858208 0.000000 10 H 2.153059 4.347348 2.548053 2.602452 0.000000 11 H 3.408458 2.547681 4.346909 4.378907 4.996339 12 H 2.761723 3.042062 3.801978 3.250098 3.728073 13 H 2.152035 3.146680 3.996550 4.833791 4.283688 14 H 1.101847 3.996754 3.146630 4.158739 2.476308 15 H 2.167830 3.802071 3.041982 2.315683 1.852465 16 H 3.877306 1.858185 3.101189 2.482699 4.379315 11 12 13 14 15 11 H 0.000000 12 H 1.852469 0.000000 13 H 2.476291 3.111943 0.000000 14 H 4.283656 3.847999 2.445348 0.000000 15 H 3.727978 2.094842 3.847931 3.111951 0.000000 16 H 2.602242 2.315867 4.158820 4.833992 3.250264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385140 -1.413934 0.512237 2 6 0 -1.455336 -0.692813 -0.252124 3 6 0 -1.456670 0.690160 -0.252063 4 6 0 0.382237 1.414532 0.512271 5 6 0 1.254495 0.699910 -0.286546 6 6 0 1.255856 -0.697518 -0.286604 7 1 0 -1.301884 1.240360 -1.191476 8 1 0 -1.299404 -1.242637 -1.191561 9 1 0 -1.999721 -1.243248 0.529628 10 1 0 0.274693 -2.497982 0.370136 11 1 0 0.269596 2.498354 0.370118 12 1 0 0.088233 1.047459 1.507506 13 1 0 1.841888 1.224475 -1.057168 14 1 0 1.844283 -1.220872 -1.057266 15 1 0 0.090252 -1.047383 1.507400 16 1 0 -2.002268 1.239449 0.529661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765510 3.8582227 2.4540760 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993107597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year Computational\Diels Alder\dielsalder_customgeom_method1attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000162 -0.000186 0.005291 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654663879 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0052 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 -0.000044398 -0.000005276 0.000002543 2 6 0.000021944 0.000035936 0.000009874 3 6 0.000021969 -0.000040256 0.000009349 4 6 -0.000026545 0.000008783 -0.000004414 5 6 -0.000027487 0.000029019 -0.000010273 6 6 0.000001062 -0.000027511 -0.000010408 7 1 -0.000003424 -0.000003628 -0.000011220 8 1 -0.000003629 0.000000720 -0.000009686 9 1 0.000002260 -0.000004005 -0.000000051 10 1 0.000003075 0.000001059 -0.000004437 11 1 0.000008925 0.000001946 0.000001432 12 1 0.000009238 -0.000008367 0.000003950 13 1 0.000008439 0.000002018 0.000006349 14 1 0.000008192 0.000000549 0.000006598 15 1 0.000012549 0.000005950 0.000008117 16 1 0.000007829 0.000003065 0.000002278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044398 RMS 0.000014836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035247 RMS 0.000007537 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10026 0.00159 0.01055 0.01081 0.01192 Eigenvalues --- 0.01803 0.01908 0.02390 0.03166 0.03204 Eigenvalues --- 0.03444 0.03466 0.03891 0.04749 0.04901 Eigenvalues --- 0.04945 0.05334 0.05599 0.05786 0.07008 Eigenvalues --- 0.07155 0.07583 0.08371 0.11183 0.11407 Eigenvalues --- 0.11602 0.13591 0.15896 0.35300 0.35523 Eigenvalues --- 0.35609 0.35739 0.36457 0.36999 0.37440 Eigenvalues --- 0.37931 0.38234 0.38793 0.46780 0.55791 Eigenvalues --- 0.56511 0.69584 Eigenvectors required to have negative eigenvalues: R1 R8 D21 D23 R5 1 0.59094 0.57490 0.17370 -0.16859 -0.15796 D14 D38 D15 D39 R11 1 0.15178 -0.14894 0.14694 -0.14267 -0.12537 RFO step: Lambda0=4.525022773D-09 Lambda=-4.06133287D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013683 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00498 -0.00002 0.00000 -0.00017 -0.00017 4.00481 R2 2.61134 0.00001 0.00000 0.00000 0.00000 2.61134 R3 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R4 2.08013 0.00001 0.00000 0.00002 0.00002 2.08015 R5 2.61344 -0.00004 0.00000 -0.00013 -0.00013 2.61331 R6 2.07798 0.00001 0.00000 0.00003 0.00003 2.07801 R7 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R8 4.00448 -0.00002 0.00000 0.00038 0.00038 4.00486 R9 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R10 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R11 2.61140 -0.00001 0.00000 -0.00007 -0.00007 2.61133 R12 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R13 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R14 2.64076 0.00003 0.00000 0.00009 0.00009 2.64085 R15 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R16 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 A1 1.73381 -0.00001 0.00000 0.00001 0.00001 1.73382 A2 1.77393 0.00001 0.00000 -0.00002 -0.00002 1.77391 A3 1.55091 0.00001 0.00000 0.00016 0.00016 1.55107 A4 2.09441 0.00000 0.00000 -0.00005 -0.00005 2.09436 A5 2.11624 0.00000 0.00000 -0.00008 -0.00008 2.11616 A6 2.00257 0.00000 0.00000 0.00008 0.00008 2.00265 A7 1.91886 0.00001 0.00000 0.00002 0.00002 1.91888 A8 1.58564 0.00000 0.00000 0.00008 0.00008 1.58572 A9 1.57399 -0.00001 0.00000 -0.00008 -0.00008 1.57392 A10 2.09461 0.00000 0.00000 -0.00004 -0.00004 2.09457 A11 2.09415 0.00000 0.00000 0.00006 0.00006 2.09422 A12 2.01202 0.00000 0.00000 -0.00003 -0.00003 2.01199 A13 1.91879 0.00001 0.00000 0.00001 0.00001 1.91880 A14 2.09460 0.00000 0.00000 -0.00003 -0.00003 2.09457 A15 2.09412 0.00000 0.00000 0.00012 0.00012 2.09424 A16 1.58575 0.00000 0.00000 0.00002 0.00002 1.58576 A17 1.57419 -0.00001 0.00000 -0.00031 -0.00031 1.57388 A18 2.01196 0.00000 0.00000 0.00003 0.00003 2.01200 A19 1.73400 -0.00001 0.00000 -0.00022 -0.00022 1.73377 A20 1.77372 0.00001 0.00000 0.00019 0.00019 1.77391 A21 1.55114 0.00000 0.00000 -0.00009 -0.00009 1.55105 A22 2.09435 0.00000 0.00000 0.00004 0.00004 2.09440 A23 2.11622 0.00000 0.00000 -0.00008 -0.00008 2.11614 A24 2.00257 0.00000 0.00000 0.00009 0.00009 2.00266 A25 2.11504 0.00000 0.00000 0.00002 0.00002 2.11506 A26 2.08816 0.00000 0.00000 0.00005 0.00005 2.08821 A27 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06635 A28 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11506 A29 2.08815 0.00000 0.00000 0.00006 0.00006 2.08821 A30 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06634 D1 -0.90470 0.00000 0.00000 0.00010 0.00010 -0.90461 D2 1.23361 0.00000 0.00000 0.00009 0.00009 1.23370 D3 -3.03745 0.00000 0.00000 0.00006 0.00006 -3.03739 D4 -3.05936 0.00000 0.00000 0.00015 0.00015 -3.05921 D5 -0.92105 0.00000 0.00000 0.00015 0.00015 -0.92090 D6 1.09108 0.00000 0.00000 0.00011 0.00011 1.09119 D7 1.21599 0.00000 0.00000 0.00004 0.00004 1.21603 D8 -2.92889 0.00000 0.00000 0.00004 0.00004 -2.92885 D9 -0.91675 0.00000 0.00000 0.00000 0.00000 -0.91675 D10 1.04303 0.00000 0.00000 0.00003 0.00003 1.04306 D11 -1.91929 0.00000 0.00000 -0.00012 -0.00012 -1.91941 D12 2.95124 0.00000 0.00000 -0.00001 -0.00001 2.95123 D13 -0.01108 0.00000 0.00000 -0.00016 -0.00016 -0.01124 D14 -0.60408 -0.00001 0.00000 -0.00015 -0.00015 -0.60423 D15 2.71679 -0.00001 0.00000 -0.00030 -0.00030 2.71649 D16 0.00001 0.00000 0.00000 -0.00017 -0.00017 -0.00016 D17 1.80073 0.00001 0.00000 -0.00016 -0.00016 1.80057 D18 -1.78592 0.00001 0.00000 0.00016 0.00016 -1.78576 D19 -1.80063 -0.00001 0.00000 -0.00026 -0.00026 -1.80089 D20 0.00009 0.00000 0.00000 -0.00025 -0.00025 -0.00016 D21 2.69663 0.00000 0.00000 0.00006 0.00006 2.69669 D22 1.78575 0.00000 0.00000 -0.00023 -0.00023 1.78552 D23 -2.69671 0.00000 0.00000 -0.00021 -0.00021 -2.69693 D24 -0.00018 0.00000 0.00000 0.00010 0.00010 -0.00008 D25 0.90469 0.00000 0.00000 0.00021 0.00021 0.90489 D26 3.05928 0.00000 0.00000 0.00024 0.00024 3.05951 D27 -1.21605 0.00001 0.00000 0.00033 0.00033 -1.21572 D28 -1.23364 0.00000 0.00000 0.00023 0.00023 -1.23341 D29 0.92094 0.00000 0.00000 0.00026 0.00026 0.92121 D30 2.92881 0.00001 0.00000 0.00035 0.00035 2.92916 D31 3.03747 0.00000 0.00000 0.00021 0.00021 3.03767 D32 -1.09113 0.00000 0.00000 0.00024 0.00024 -1.09090 D33 0.91673 0.00000 0.00000 0.00033 0.00033 0.91706 D34 -1.04302 0.00000 0.00000 -0.00010 -0.00010 -1.04312 D35 1.91915 0.00001 0.00000 0.00021 0.00021 1.91936 D36 -2.95107 0.00000 0.00000 -0.00020 -0.00020 -2.95127 D37 0.01109 0.00000 0.00000 0.00011 0.00011 0.01121 D38 0.60447 0.00000 0.00000 -0.00036 -0.00036 0.60411 D39 -2.71655 0.00001 0.00000 -0.00005 -0.00005 -2.71660 D40 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D41 2.96436 0.00000 0.00000 0.00030 0.00030 2.96465 D42 -2.96448 0.00000 0.00000 -0.00017 -0.00017 -2.96466 D43 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.804419D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1193 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,3) 1.383 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1191 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1002 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3819 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1008 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1018 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.3402 -DE/DX = 0.0 ! ! A2 A(2,1,10) 101.6388 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.8604 -DE/DX = 0.0 ! ! A4 A(6,1,10) 120.0011 -DE/DX = 0.0 ! ! A5 A(6,1,15) 121.2515 -DE/DX = 0.0 ! ! A6 A(10,1,15) 114.739 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9426 -DE/DX = 0.0 ! ! A8 A(1,2,8) 90.8505 -DE/DX = 0.0 ! ! A9 A(1,2,9) 90.1832 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.0124 -DE/DX = 0.0 ! ! A11 A(3,2,9) 119.9861 -DE/DX = 0.0 ! ! A12 A(8,2,9) 115.2805 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.9385 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.0118 -DE/DX = 0.0 ! ! A15 A(2,3,16) 119.9843 -DE/DX = 0.0 ! ! A16 A(4,3,7) 90.8567 -DE/DX = 0.0 ! ! A17 A(4,3,16) 90.1945 -DE/DX = 0.0 ! ! A18 A(7,3,16) 115.2771 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.3506 -DE/DX = 0.0 ! ! A20 A(3,4,11) 101.6267 -DE/DX = 0.0 ! ! A21 A(3,4,12) 88.8737 -DE/DX = 0.0 ! ! A22 A(5,4,11) 119.9976 -DE/DX = 0.0 ! ! A23 A(5,4,12) 121.2507 -DE/DX = 0.0 ! ! A24 A(11,4,12) 114.7387 -DE/DX = 0.0 ! ! A25 A(4,5,6) 121.1829 -DE/DX = 0.0 ! ! A26 A(4,5,13) 119.6428 -DE/DX = 0.0 ! ! A27 A(6,5,13) 118.3939 -DE/DX = 0.0 ! ! A28 A(1,6,5) 121.1851 -DE/DX = 0.0 ! ! A29 A(1,6,14) 119.6421 -DE/DX = 0.0 ! ! A30 A(5,6,14) 118.3937 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -51.8357 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 70.6805 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -174.0328 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -175.2886 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -52.7723 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 62.5143 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 69.671 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -167.8128 -DE/DX = 0.0 ! ! D9 D(15,1,2,9) -52.5261 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 59.761 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -109.9673 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) 169.0933 -DE/DX = 0.0 ! ! D13 D(10,1,6,14) -0.6349 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -34.6112 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) 155.6605 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0005 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 103.1742 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -102.3255 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -103.1684 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 0.0053 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 154.5055 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 102.3159 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -154.5104 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) -0.0101 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 51.8348 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) 175.2836 -DE/DX = 0.0 ! ! D27 D(2,3,4,12) -69.6743 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -70.6826 -DE/DX = 0.0 ! ! D29 D(7,3,4,11) 52.7662 -DE/DX = 0.0 ! ! D30 D(7,3,4,12) 167.8083 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 174.034 -DE/DX = 0.0 ! ! D32 D(16,3,4,11) -62.5173 -DE/DX = 0.0 ! ! D33 D(16,3,4,12) 52.5248 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -59.7605 -DE/DX = 0.0 ! ! D35 D(3,4,5,13) 109.9591 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -169.0839 -DE/DX = 0.0 ! ! D37 D(11,4,5,13) 0.6357 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) 34.6338 -DE/DX = 0.0 ! ! D39 D(12,4,5,13) -155.6466 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0078 -DE/DX = 0.0 ! ! D41 D(4,5,6,14) 169.8452 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) -169.8522 -DE/DX = 0.0 ! ! D43 D(13,5,6,14) 0.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425296 -1.400495 0.529219 2 6 0 -1.421927 -0.740634 -0.273255 3 6 0 -1.469184 0.641532 -0.273712 4 6 0 0.328473 1.426314 0.528191 5 6 0 1.240295 0.741316 -0.252184 6 6 0 1.288059 -0.655296 -0.251719 7 1 0 -1.313380 1.196880 -1.209921 8 1 0 -1.228450 -1.284664 -1.209075 9 1 0 -1.963768 -1.309101 0.497280 10 1 0 0.353866 -2.487566 0.385250 11 1 0 0.182866 2.505845 0.383358 12 1 0 0.026324 1.049350 1.517270 13 1 0 1.825739 1.285352 -1.010693 14 1 0 1.909335 -1.158567 -1.009876 15 1 0 0.097904 -1.044269 1.517947 16 1 0 -2.048753 1.172142 0.496381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119343 0.000000 3 C 2.898901 1.382973 0.000000 4 C 2.828467 2.898600 2.119081 0.000000 5 C 2.421192 3.046973 2.711401 1.381893 0.000000 6 C 1.381863 2.711415 3.047070 2.421191 1.397428 7 H 3.576865 2.154782 1.099625 2.401949 2.765150 8 H 2.402074 1.099619 2.154783 3.576522 3.333907 9 H 2.391025 1.100214 2.154997 3.569009 3.877103 10 H 1.098887 2.576595 3.680897 3.916572 3.408484 11 H 3.916573 3.680506 2.576174 1.098893 2.153052 12 H 2.671547 2.916753 2.368644 1.100761 2.167851 13 H 3.397991 3.898175 3.437174 2.151706 1.101842 14 H 2.151677 3.437236 3.898293 3.397997 2.152037 15 H 1.100757 2.368646 2.916801 2.671434 2.761654 16 H 3.569378 2.154985 1.100222 2.390988 3.400559 6 7 8 9 10 6 C 0.000000 7 H 3.334096 0.000000 8 H 2.765041 2.482998 0.000000 9 H 3.400417 3.101207 1.858208 0.000000 10 H 2.153059 4.347348 2.548053 2.602452 0.000000 11 H 3.408458 2.547681 4.346909 4.378907 4.996339 12 H 2.761723 3.042062 3.801978 3.250098 3.728073 13 H 2.152035 3.146680 3.996550 4.833791 4.283688 14 H 1.101847 3.996754 3.146630 4.158739 2.476308 15 H 2.167830 3.802071 3.041982 2.315683 1.852465 16 H 3.877306 1.858185 3.101189 2.482699 4.379315 11 12 13 14 15 11 H 0.000000 12 H 1.852469 0.000000 13 H 2.476291 3.111943 0.000000 14 H 4.283656 3.847999 2.445348 0.000000 15 H 3.727978 2.094842 3.847931 3.111951 0.000000 16 H 2.602242 2.315867 4.158820 4.833992 3.250264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385140 -1.413934 0.512237 2 6 0 -1.455336 -0.692813 -0.252124 3 6 0 -1.456670 0.690160 -0.252063 4 6 0 0.382237 1.414532 0.512271 5 6 0 1.254495 0.699910 -0.286546 6 6 0 1.255856 -0.697518 -0.286604 7 1 0 -1.301884 1.240360 -1.191476 8 1 0 -1.299404 -1.242637 -1.191561 9 1 0 -1.999721 -1.243248 0.529628 10 1 0 0.274693 -2.497982 0.370136 11 1 0 0.269596 2.498354 0.370118 12 1 0 0.088233 1.047459 1.507506 13 1 0 1.841888 1.224475 -1.057168 14 1 0 1.844283 -1.220872 -1.057266 15 1 0 0.090252 -1.047383 1.507400 16 1 0 -2.002268 1.239449 0.529661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765510 3.8582227 2.4540760 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17079 -1.10551 -0.89141 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03376 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20734 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169167 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169116 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165136 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165080 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891997 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891990 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895385 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897619 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897631 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890073 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.878540 0.000000 0.000000 0.000000 14 H 0.000000 0.878543 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.895389 Mulliken charges: 1 1 C -0.169167 2 C -0.212138 3 C -0.212126 4 C -0.169116 5 C -0.165136 6 C -0.165080 7 H 0.108003 8 H 0.108010 9 H 0.104615 10 H 0.102381 11 H 0.102369 12 H 0.109927 13 H 0.121460 14 H 0.121457 15 H 0.109929 16 H 0.104611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043143 2 C 0.000487 3 C 0.000488 4 C 0.043180 5 C -0.043676 6 C -0.043623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5465 Y= -0.0005 Z= 0.1262 Tot= 0.5609 N-N= 1.421993107597D+02 E-N=-2.403662852968D+02 KE=-2.140087168901D+01 1|1| IMPERIAL COLLEGE-CHWS-125|FTS|RAM1|ZDO|C6H10|JD1711|19-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Req uired||0,1|C,0.425296112,-1.4004951836,0.5292186625|C,-1.4219271158,-0 .7406337379,-0.2732547821|C,-1.4691843125,0.6415317553,-0.2737115197|C ,0.3284731591,1.4263143268,0.5281907643|C,1.2402947886,0.7413159268,-0 .2521844379|C,1.288059044,-0.6552959073,-0.2517192043|H,-1.3133804626, 1.1968803183,-1.2099212914|H,-1.2284502237,-1.2846641628,-1.2090751472 |H,-1.9637675858,-1.3091013949,0.4972800736|H,0.3538660741,-2.48756648 51,0.3852502064|H,0.1828655545,2.5058451646,0.3833575424|H,0.026323555 6,1.0493499304,1.5172699595|H,1.8257393037,1.2853519158,-1.0106931818| H,1.9093353792,-1.1585665484,-1.0098760546|H,0.097904148,-1.0442688712 ,1.5179471738|H,-2.0487534985,1.172141953,0.4963806165||Version=EM64W- G09RevD.01|State=1-A|HF=0.1116547|RMSD=8.899e-009|RMSF=1.484e-005|Dipo le=-0.2158669,-0.0073545,0.0451998|PG=C01 [X(C6H10)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 19:52:03 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=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=2,116=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year Computational\Diels Alder\dielsalder_customgeom_method1attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.425296112,-1.4004951836,0.5292186625 C,0,-1.4219271158,-0.7406337379,-0.2732547821 C,0,-1.4691843125,0.6415317553,-0.2737115197 C,0,0.3284731591,1.4263143268,0.5281907643 C,0,1.2402947886,0.7413159268,-0.2521844379 C,0,1.288059044,-0.6552959073,-0.2517192043 H,0,-1.3133804626,1.1968803183,-1.2099212914 H,0,-1.2284502237,-1.2846641628,-1.2090751472 H,0,-1.9637675858,-1.3091013949,0.4972800736 H,0,0.3538660741,-2.4875664851,0.3852502064 H,0,0.1828655545,2.5058451646,0.3833575424 H,0,0.0263235556,1.0493499304,1.5172699595 H,0,1.8257393037,1.2853519158,-1.0106931818 H,0,1.9093353792,-1.1585665484,-1.0098760546 H,0,0.097904148,-1.0442688712,1.5179471738 H,0,-2.0487534985,1.172141953,0.4963806165 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1193 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.383 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1191 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3819 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3974 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1018 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.3402 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 101.6388 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 88.8604 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 120.0011 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 121.2515 calculate D2E/DX2 analytically ! ! A6 A(10,1,15) 114.739 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9426 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 90.8505 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 90.1832 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.0124 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 119.9861 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 115.2805 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.9385 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.0118 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 119.9843 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 90.8567 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 90.1945 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 115.2771 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 99.3506 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 101.6267 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 88.8737 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 119.9976 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 121.2507 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 114.7387 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 121.1829 calculate D2E/DX2 analytically ! ! A26 A(4,5,13) 119.6428 calculate D2E/DX2 analytically ! ! A27 A(6,5,13) 118.3939 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 121.1851 calculate D2E/DX2 analytically ! ! A29 A(1,6,14) 119.6421 calculate D2E/DX2 analytically ! ! A30 A(5,6,14) 118.3937 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -51.8357 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 70.6805 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -174.0328 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -175.2886 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -52.7723 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 62.5143 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 69.671 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) -167.8128 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,9) -52.5261 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 59.761 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -109.9673 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) 169.0933 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,14) -0.6349 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,5) -34.6112 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) 155.6605 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0005 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 103.1742 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -102.3255 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -103.1684 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 0.0053 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 154.5055 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 102.3159 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -154.5104 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) -0.0101 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 51.8348 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,11) 175.2836 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,12) -69.6743 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -70.6826 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,11) 52.7662 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,12) 167.8083 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 174.034 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,11) -62.5173 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,12) 52.5248 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -59.7605 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,13) 109.9591 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,6) -169.0839 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,13) 0.6357 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,6) 34.6338 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,13) -155.6466 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.0078 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,14) 169.8452 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) -169.8522 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,14) 0.0008 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425296 -1.400495 0.529219 2 6 0 -1.421927 -0.740634 -0.273255 3 6 0 -1.469184 0.641532 -0.273712 4 6 0 0.328473 1.426314 0.528191 5 6 0 1.240295 0.741316 -0.252184 6 6 0 1.288059 -0.655296 -0.251719 7 1 0 -1.313380 1.196880 -1.209921 8 1 0 -1.228450 -1.284664 -1.209075 9 1 0 -1.963768 -1.309101 0.497280 10 1 0 0.353866 -2.487566 0.385250 11 1 0 0.182866 2.505845 0.383358 12 1 0 0.026324 1.049350 1.517270 13 1 0 1.825739 1.285352 -1.010693 14 1 0 1.909335 -1.158567 -1.009876 15 1 0 0.097904 -1.044269 1.517947 16 1 0 -2.048753 1.172142 0.496381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119343 0.000000 3 C 2.898901 1.382973 0.000000 4 C 2.828467 2.898600 2.119081 0.000000 5 C 2.421192 3.046973 2.711401 1.381893 0.000000 6 C 1.381863 2.711415 3.047070 2.421191 1.397428 7 H 3.576865 2.154782 1.099625 2.401949 2.765150 8 H 2.402074 1.099619 2.154783 3.576522 3.333907 9 H 2.391025 1.100214 2.154997 3.569009 3.877103 10 H 1.098887 2.576595 3.680897 3.916572 3.408484 11 H 3.916573 3.680506 2.576174 1.098893 2.153052 12 H 2.671547 2.916753 2.368644 1.100761 2.167851 13 H 3.397991 3.898175 3.437174 2.151706 1.101842 14 H 2.151677 3.437236 3.898293 3.397997 2.152037 15 H 1.100757 2.368646 2.916801 2.671434 2.761654 16 H 3.569378 2.154985 1.100222 2.390988 3.400559 6 7 8 9 10 6 C 0.000000 7 H 3.334096 0.000000 8 H 2.765041 2.482998 0.000000 9 H 3.400417 3.101207 1.858208 0.000000 10 H 2.153059 4.347348 2.548053 2.602452 0.000000 11 H 3.408458 2.547681 4.346909 4.378907 4.996339 12 H 2.761723 3.042062 3.801978 3.250098 3.728073 13 H 2.152035 3.146680 3.996550 4.833791 4.283688 14 H 1.101847 3.996754 3.146630 4.158739 2.476308 15 H 2.167830 3.802071 3.041982 2.315683 1.852465 16 H 3.877306 1.858185 3.101189 2.482699 4.379315 11 12 13 14 15 11 H 0.000000 12 H 1.852469 0.000000 13 H 2.476291 3.111943 0.000000 14 H 4.283656 3.847999 2.445348 0.000000 15 H 3.727978 2.094842 3.847931 3.111951 0.000000 16 H 2.602242 2.315867 4.158820 4.833992 3.250264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385140 -1.413934 0.512237 2 6 0 -1.455336 -0.692813 -0.252124 3 6 0 -1.456670 0.690160 -0.252063 4 6 0 0.382237 1.414532 0.512271 5 6 0 1.254495 0.699910 -0.286546 6 6 0 1.255856 -0.697518 -0.286604 7 1 0 -1.301884 1.240360 -1.191476 8 1 0 -1.299404 -1.242637 -1.191561 9 1 0 -1.999721 -1.243248 0.529628 10 1 0 0.274693 -2.497982 0.370136 11 1 0 0.269596 2.498354 0.370118 12 1 0 0.088233 1.047459 1.507506 13 1 0 1.841888 1.224475 -1.057168 14 1 0 1.844283 -1.220872 -1.057266 15 1 0 0.090252 -1.047383 1.507400 16 1 0 -2.002268 1.239449 0.529661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765510 3.8582227 2.4540760 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993107597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year Computational\Diels Alder\dielsalder_customgeom_method1attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654663879 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.15D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.20D-09 Max=5.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17079 -1.10551 -0.89141 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03376 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20734 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169167 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169116 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165136 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165080 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891997 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891990 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895385 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897619 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897631 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890073 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.878540 0.000000 0.000000 0.000000 14 H 0.000000 0.878543 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.895389 Mulliken charges: 1 1 C -0.169167 2 C -0.212138 3 C -0.212126 4 C -0.169116 5 C -0.165136 6 C -0.165080 7 H 0.108003 8 H 0.108010 9 H 0.104615 10 H 0.102381 11 H 0.102369 12 H 0.109927 13 H 0.121460 14 H 0.121457 15 H 0.109929 16 H 0.104611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043143 2 C 0.000487 3 C 0.000488 4 C 0.043180 5 C -0.043676 6 C -0.043623 APT charges: 1 1 C -0.032925 2 C -0.128994 3 C -0.129049 4 C -0.032781 5 C -0.168990 6 C -0.168824 7 H 0.052421 8 H 0.052419 9 H 0.064599 10 H 0.067316 11 H 0.067306 12 H 0.044894 13 H 0.101537 14 H 0.101521 15 H 0.044907 16 H 0.064605 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079298 2 C -0.011976 3 C -0.012023 4 C 0.079418 5 C -0.067453 6 C -0.067302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5465 Y= -0.0005 Z= 0.1262 Tot= 0.5609 N-N= 1.421993107597D+02 E-N=-2.403662852997D+02 KE=-2.140087168839D+01 Exact polarizability: 66.774 -0.009 74.360 -8.389 -0.010 41.024 Approx polarizability: 55.360 -0.008 63.269 -7.297 -0.008 28.359 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 --- -956.4559 -1.5270 -0.0382 -0.0161 -0.0032 2.6876 Low frequencies --- 3.4419 147.3231 246.6051 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3274569 1.4043525 1.2372106 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 -- -956.4559 147.3230 246.6051 Red. masses -- 6.2249 1.9526 4.8566 Frc consts -- 3.3552 0.0250 0.1740 IR Inten -- 5.6051 0.2690 0.3402 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 2 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 3 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 4 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 5 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 7 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.20 0.27 0.02 8 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 9 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 10 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 11 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 12 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 13 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 14 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 15 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 16 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.3858 389.5999 422.1398 Red. masses -- 2.8222 2.8253 2.0649 Frc consts -- 0.1234 0.2527 0.2168 IR Inten -- 0.4644 0.0433 2.4936 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.16 -0.01 0.24 0.05 0.04 0.00 0.05 2 6 0.13 0.00 -0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 3 6 0.13 0.00 -0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 4 6 0.03 -0.03 0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 5 6 -0.17 0.00 -0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 6 6 -0.17 0.00 -0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 7 1 0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 8 1 0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 9 1 0.03 -0.01 -0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 10 1 0.05 0.01 0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 11 1 0.05 -0.01 0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 12 1 0.12 -0.12 0.14 0.02 -0.47 -0.02 -0.28 0.02 -0.12 13 1 -0.38 0.02 -0.23 0.11 0.12 0.04 0.39 0.01 0.35 14 1 -0.38 -0.02 -0.23 0.11 -0.12 0.04 -0.39 0.00 -0.35 15 1 0.12 0.12 0.14 0.01 0.47 -0.02 0.28 0.02 0.12 16 1 0.03 0.01 -0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 505.9949 629.6214 685.4463 Red. masses -- 3.5554 2.0821 1.0990 Frc consts -- 0.5363 0.4863 0.3042 IR Inten -- 0.8476 0.5523 1.2983 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 -0.01 2 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 3 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 4 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 -0.01 5 6 0.07 0.02 0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 6 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 7 1 0.24 -0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 8 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 9 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 10 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 11 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 12 1 -0.02 0.18 0.02 -0.09 0.48 0.19 -0.01 0.03 -0.01 13 1 0.25 0.07 0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 14 1 -0.25 0.06 -0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 15 1 0.02 0.18 -0.02 0.08 0.48 -0.19 -0.01 -0.03 -0.01 16 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 10 11 12 A A A Frequencies -- 729.5218 816.7799 876.3356 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3587 0.4923 0.4628 IR Inten -- 20.2661 0.3671 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 2 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 3 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 4 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 5 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 6 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 7 1 0.01 -0.01 -0.02 0.04 0.02 0.04 0.09 0.42 0.26 8 1 0.01 0.01 -0.02 -0.04 0.02 -0.03 0.09 -0.42 0.26 9 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 10 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 11 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 12 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 14 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 16 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1646 923.2298 938.4113 Red. masses -- 1.2155 1.1519 1.0718 Frc consts -- 0.6011 0.5785 0.5561 IR Inten -- 2.2832 29.2248 0.9481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 2 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 3 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 4 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 5 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 6 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 7 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 8 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 9 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 10 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 11 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 12 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 13 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 14 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 16 17 18 A A A Frequencies -- 984.3591 992.4976 1046.3723 Red. masses -- 1.4584 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6456 2.4802 1.3746 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 2 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 4 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 5 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 6 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 7 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 8 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 9 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 10 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 11 1 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 12 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 13 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 14 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 16 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5001 1100.6150 1101.1185 Red. masses -- 1.5753 1.2078 1.3589 Frc consts -- 1.0997 0.8620 0.9707 IR Inten -- 0.1025 35.0246 0.2444 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.06 -0.02 0.05 -0.05 0.06 -0.02 2 6 0.04 -0.01 0.01 0.05 -0.01 0.02 -0.07 0.01 -0.02 3 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.02 0.03 4 6 -0.04 0.09 -0.05 0.06 0.01 0.04 0.06 0.06 0.03 5 6 -0.01 -0.06 0.08 0.00 0.01 -0.03 -0.02 -0.04 0.02 6 6 0.02 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 7 1 0.19 0.01 0.04 -0.33 -0.10 -0.11 -0.33 -0.05 -0.08 8 1 -0.20 0.01 -0.04 -0.37 0.11 -0.12 0.28 -0.03 0.07 9 1 -0.12 0.04 -0.06 -0.33 0.10 -0.16 0.25 -0.09 0.12 10 1 0.21 0.11 -0.36 -0.29 0.04 -0.12 0.36 0.00 -0.02 11 1 -0.21 0.11 0.36 -0.24 -0.04 -0.12 -0.40 0.00 0.00 12 1 0.37 -0.22 -0.02 -0.32 -0.04 -0.09 -0.27 -0.19 -0.15 13 1 -0.01 -0.21 -0.02 0.01 0.06 0.01 0.00 -0.13 -0.04 14 1 0.01 -0.21 0.02 0.01 -0.04 0.00 0.00 -0.14 0.04 15 1 -0.37 -0.22 0.02 -0.35 0.06 -0.11 0.21 -0.18 0.14 16 1 0.12 0.04 0.06 -0.29 -0.08 -0.14 -0.30 -0.11 -0.14 22 23 24 A A A Frequencies -- 1170.6281 1208.3383 1268.0109 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0810 0.2403 0.4081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.05 0.01 0.05 0.00 -0.06 2 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.01 0.00 0.00 -0.02 0.05 0.01 -0.05 0.00 0.06 5 6 0.00 0.00 0.00 0.05 0.05 -0.03 0.01 0.04 -0.02 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 -0.01 0.04 0.02 7 1 0.03 0.45 0.15 0.03 0.01 0.01 0.01 0.00 0.00 8 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 -0.01 0.00 0.00 9 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 -0.05 0.02 -0.02 10 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 0.01 -0.05 11 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 0.01 0.05 12 1 0.07 0.03 0.03 -0.01 0.10 0.03 -0.12 0.18 0.10 13 1 0.01 0.00 0.00 -0.22 0.62 0.16 0.26 -0.56 -0.22 14 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 -0.26 -0.56 0.22 15 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 0.12 0.18 -0.10 16 1 -0.12 -0.47 0.10 0.04 0.01 0.02 0.05 0.02 0.02 25 26 27 A A A Frequencies -- 1353.6501 1370.8405 1393.0730 Red. masses -- 1.1967 1.2488 1.1026 Frc consts -- 1.2919 1.3826 1.2608 IR Inten -- 0.0217 0.4078 0.7326 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 2 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 3 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 4 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 5 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 6 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 7 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.10 8 1 0.07 0.39 -0.17 0.11 0.26 -0.12 -0.07 -0.16 0.10 9 1 -0.08 0.39 0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 10 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 11 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 12 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 13 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 14 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 15 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 16 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 28 29 30 A A A Frequencies -- 1395.5897 1484.0841 1540.5361 Red. masses -- 1.1157 1.8384 3.7945 Frc consts -- 1.2803 2.3856 5.3058 IR Inten -- 0.2919 0.9711 3.6764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 -0.06 0.03 -0.01 2 6 0.01 0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 3 6 -0.01 0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 4 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 5 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 6 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 7 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 8 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 9 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 10 1 0.10 0.01 -0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 11 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 12 1 -0.08 0.18 0.04 -0.03 0.42 0.07 0.19 0.02 0.08 13 1 -0.02 0.06 0.02 -0.09 0.07 0.12 0.12 -0.05 -0.06 14 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 0.12 0.05 -0.06 15 1 0.08 0.18 -0.04 -0.02 -0.42 0.07 0.19 -0.02 0.08 16 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.6663 1720.4337 3144.7029 Red. masses -- 6.6516 8.8685 1.0978 Frc consts -- 11.1887 15.4659 6.3965 IR Inten -- 3.8882 0.0624 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 2 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 3 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 4 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 5 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 8 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 9 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.24 -0.26 0.34 10 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 11 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 12 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 13 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 14 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 16 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.2074 3150.6736 3174.2282 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3912 6.3834 6.5807 IR Inten -- 3.0254 0.7801 7.6537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 3 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 4 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 7 1 0.00 0.02 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 8 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 9 1 0.02 0.03 -0.04 -0.08 -0.09 0.11 0.28 0.30 -0.40 10 1 0.04 0.30 0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 11 1 0.04 -0.31 0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 12 1 -0.16 -0.18 0.52 0.14 0.16 -0.45 0.00 0.00 -0.02 13 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 14 1 0.14 -0.13 -0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 15 1 -0.16 0.18 0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 16 1 0.02 -0.03 -0.03 0.08 -0.09 -0.11 0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5883 3183.4560 3187.2796 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4836 6.2890 IR Inten -- 12.4009 42.1628 18.3012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 4 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 5 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 6 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 7 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 -0.09 -0.28 0.49 8 1 0.00 0.02 0.03 -0.01 0.02 0.04 -0.09 0.28 0.49 9 1 0.00 -0.01 0.01 0.05 0.05 -0.07 0.19 0.18 -0.29 10 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 11 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 12 1 0.08 0.08 -0.25 0.07 0.07 -0.22 -0.02 -0.03 0.06 13 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 14 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 15 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 -0.02 0.03 0.06 16 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9229 3197.8646 3198.5870 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3294 6.3559 6.3319 IR Inten -- 2.2806 4.4389 40.5704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 2 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 3 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 4 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 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 -0.05 -0.16 0.29 -0.01 -0.03 0.06 -0.06 -0.19 0.34 8 1 0.05 -0.16 -0.29 -0.01 0.02 0.05 0.06 -0.20 -0.35 9 1 -0.14 -0.14 0.21 0.04 0.04 -0.05 -0.19 -0.18 0.27 10 1 0.05 0.46 0.07 0.06 0.60 0.09 -0.04 -0.37 -0.05 11 1 -0.05 0.46 -0.07 0.07 -0.61 0.09 0.04 -0.36 0.05 12 1 -0.07 -0.11 0.26 0.08 0.13 -0.29 0.06 0.09 -0.21 13 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 14 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 15 1 0.07 -0.11 -0.25 0.08 -0.12 -0.29 -0.06 0.09 0.22 16 1 0.14 -0.14 -0.21 0.05 -0.04 -0.06 0.18 -0.18 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.36609 467.76492 735.40560 X 0.99964 -0.00043 -0.02694 Y 0.00043 1.00000 -0.00003 Z 0.02694 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37655 3.85822 2.45408 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.6 (Joules/Mol) 88.86845 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.96 354.81 391.90 560.55 607.36 (Kelvin) 728.01 905.88 986.20 1049.62 1175.16 1260.85 1318.15 1328.32 1350.16 1416.27 1427.98 1505.49 1566.11 1583.54 1584.26 1684.27 1738.53 1824.38 1947.60 1972.33 2004.32 2007.94 2135.26 2216.49 2431.05 2475.32 4524.52 4531.00 4533.11 4567.00 4567.52 4580.28 4585.78 4598.21 4601.01 4602.05 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207805D-51 -51.682343 -119.002993 Total V=0 0.287477D+14 13.458603 30.989580 Vib (Bot) 0.527345D-64 -64.277905 -148.005347 Vib (Bot) 1 0.137741D+01 0.139063 0.320205 Vib (Bot) 2 0.792700D+00 -0.100891 -0.232311 Vib (Bot) 3 0.708648D+00 -0.149569 -0.344396 Vib (Bot) 4 0.460941D+00 -0.336355 -0.774486 Vib (Bot) 5 0.415270D+00 -0.381670 -0.878827 Vib (Bot) 6 0.323080D+00 -0.490690 -1.129857 Vib (V=0) 0.729526D+01 0.863041 1.987225 Vib (V=0) 1 0.196535D+01 0.293441 0.675672 Vib (V=0) 2 0.143722D+01 0.157522 0.362708 Vib (V=0) 3 0.136728D+01 0.135859 0.312827 Vib (V=0) 4 0.118005D+01 0.071900 0.165556 Vib (V=0) 5 0.114996D+01 0.060683 0.139728 Vib (V=0) 6 0.109530D+01 0.039533 0.091027 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129765 11.811721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044397 -0.000005277 0.000002544 2 6 0.000021943 0.000035937 0.000009874 3 6 0.000021970 -0.000040255 0.000009349 4 6 -0.000026544 0.000008782 -0.000004414 5 6 -0.000027486 0.000029020 -0.000010274 6 6 0.000001059 -0.000027511 -0.000010409 7 1 -0.000003425 -0.000003629 -0.000011220 8 1 -0.000003629 0.000000720 -0.000009687 9 1 0.000002260 -0.000004005 -0.000000051 10 1 0.000003075 0.000001059 -0.000004437 11 1 0.000008925 0.000001946 0.000001431 12 1 0.000009238 -0.000008368 0.000003950 13 1 0.000008439 0.000002018 0.000006349 14 1 0.000008192 0.000000549 0.000006598 15 1 0.000012550 0.000005950 0.000008117 16 1 0.000007829 0.000003064 0.000002278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044397 RMS 0.000014836 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035248 RMS 0.000007537 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09598 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06490 Eigenvalues --- 0.06679 0.06759 0.08098 0.10014 0.11567 Eigenvalues --- 0.11661 0.13405 0.15901 0.34582 0.34606 Eigenvalues --- 0.34659 0.34681 0.35458 0.36050 0.36506 Eigenvalues --- 0.36920 0.37148 0.37439 0.46857 0.60901 Eigenvalues --- 0.61212 0.72711 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D21 R5 1 0.57811 0.57791 -0.17502 0.17502 -0.15647 D38 D14 D39 D15 R14 1 -0.15247 0.15244 -0.14058 0.14054 0.13471 Angle between quadratic step and forces= 62.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011160 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00498 -0.00002 0.00000 -0.00015 -0.00015 4.00483 R2 2.61134 0.00001 0.00000 0.00000 0.00000 2.61134 R3 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R4 2.08013 0.00001 0.00000 0.00002 0.00002 2.08015 R5 2.61344 -0.00004 0.00000 -0.00011 -0.00011 2.61333 R6 2.07798 0.00001 0.00000 0.00003 0.00003 2.07801 R7 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R8 4.00448 -0.00002 0.00000 0.00035 0.00035 4.00483 R9 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R10 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R11 2.61140 -0.00001 0.00000 -0.00006 -0.00006 2.61134 R12 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R13 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R14 2.64076 0.00003 0.00000 0.00009 0.00009 2.64085 R15 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R16 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 A1 1.73381 -0.00001 0.00000 -0.00002 -0.00002 1.73379 A2 1.77393 0.00001 0.00000 -0.00001 -0.00001 1.77392 A3 1.55091 0.00001 0.00000 0.00017 0.00017 1.55107 A4 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A5 2.11624 0.00000 0.00000 -0.00009 -0.00009 2.11615 A6 2.00257 0.00000 0.00000 0.00007 0.00007 2.00265 A7 1.91886 0.00001 0.00000 -0.00002 -0.00002 1.91884 A8 1.58564 0.00000 0.00000 0.00014 0.00014 1.58578 A9 1.57399 -0.00001 0.00000 -0.00012 -0.00012 1.57387 A10 2.09461 0.00000 0.00000 -0.00006 -0.00006 2.09455 A11 2.09415 0.00000 0.00000 0.00009 0.00009 2.09424 A12 2.01202 0.00000 0.00000 -0.00003 -0.00003 2.01199 A13 1.91879 0.00001 0.00000 0.00005 0.00005 1.91884 A14 2.09460 0.00000 0.00000 -0.00005 -0.00005 2.09455 A15 2.09412 0.00000 0.00000 0.00012 0.00012 2.09424 A16 1.58575 0.00000 0.00000 0.00003 0.00003 1.58578 A17 1.57419 -0.00001 0.00000 -0.00032 -0.00032 1.57387 A18 2.01196 0.00000 0.00000 0.00003 0.00003 2.01199 A19 1.73400 -0.00001 0.00000 -0.00020 -0.00020 1.73379 A20 1.77372 0.00001 0.00000 0.00020 0.00020 1.77392 A21 1.55114 0.00000 0.00000 -0.00006 -0.00006 1.55107 A22 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A23 2.11622 0.00000 0.00000 -0.00008 -0.00008 2.11615 A24 2.00257 0.00000 0.00000 0.00008 0.00008 2.00265 A25 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A26 2.08816 0.00000 0.00000 0.00004 0.00004 2.08820 A27 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06635 A28 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A29 2.08815 0.00000 0.00000 0.00005 0.00005 2.08820 A30 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 D1 -0.90470 0.00000 0.00000 -0.00004 -0.00004 -0.90475 D2 1.23361 0.00000 0.00000 -0.00005 -0.00005 1.23356 D3 -3.03745 0.00000 0.00000 -0.00008 -0.00008 -3.03753 D4 -3.05936 0.00000 0.00000 0.00001 0.00001 -3.05936 D5 -0.92105 0.00000 0.00000 0.00000 0.00000 -0.92105 D6 1.09108 0.00000 0.00000 -0.00003 -0.00003 1.09105 D7 1.21599 0.00000 0.00000 -0.00010 -0.00010 1.21588 D8 -2.92889 0.00000 0.00000 -0.00011 -0.00011 -2.92900 D9 -0.91675 0.00000 0.00000 -0.00014 -0.00014 -0.91690 D10 1.04303 0.00000 0.00000 0.00006 0.00006 1.04308 D11 -1.91929 0.00000 0.00000 -0.00011 -0.00011 -1.91940 D12 2.95124 0.00000 0.00000 0.00002 0.00002 2.95126 D13 -0.01108 0.00000 0.00000 -0.00015 -0.00015 -0.01123 D14 -0.60408 -0.00001 0.00000 -0.00011 -0.00011 -0.60419 D15 2.71679 -0.00001 0.00000 -0.00028 -0.00028 2.71651 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 1.80073 0.00001 0.00000 0.00004 0.00004 1.80077 D18 -1.78592 0.00001 0.00000 0.00030 0.00030 -1.78562 D19 -1.80063 -0.00001 0.00000 -0.00014 -0.00014 -1.80077 D20 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D21 2.69663 0.00000 0.00000 0.00016 0.00016 2.69679 D22 1.78575 0.00000 0.00000 -0.00013 -0.00013 1.78562 D23 -2.69671 0.00000 0.00000 -0.00008 -0.00008 -2.69679 D24 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D25 0.90469 0.00000 0.00000 0.00006 0.00006 0.90475 D26 3.05928 0.00000 0.00000 0.00008 0.00008 3.05936 D27 -1.21605 0.00001 0.00000 0.00016 0.00016 -1.21588 D28 -1.23364 0.00000 0.00000 0.00008 0.00008 -1.23356 D29 0.92094 0.00000 0.00000 0.00011 0.00011 0.92105 D30 2.92881 0.00001 0.00000 0.00019 0.00019 2.92900 D31 3.03747 0.00000 0.00000 0.00006 0.00006 3.03753 D32 -1.09113 0.00000 0.00000 0.00008 0.00008 -1.09105 D33 0.91673 0.00000 0.00000 0.00017 0.00017 0.91690 D34 -1.04302 0.00000 0.00000 -0.00007 -0.00007 -1.04308 D35 1.91915 0.00001 0.00000 0.00025 0.00025 1.91940 D36 -2.95107 0.00000 0.00000 -0.00018 -0.00018 -2.95126 D37 0.01109 0.00000 0.00000 0.00013 0.00013 0.01123 D38 0.60447 0.00000 0.00000 -0.00029 -0.00029 0.60419 D39 -2.71655 0.00001 0.00000 0.00003 0.00003 -2.71651 D40 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D41 2.96436 0.00000 0.00000 0.00031 0.00031 2.96467 D42 -2.96448 0.00000 0.00000 -0.00018 -0.00018 -2.96467 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.898858D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1193 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,3) 1.383 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1191 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0996 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1002 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3819 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1008 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1018 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.3402 -DE/DX = 0.0 ! ! A2 A(2,1,10) 101.6388 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.8604 -DE/DX = 0.0 ! ! A4 A(6,1,10) 120.0011 -DE/DX = 0.0 ! ! A5 A(6,1,15) 121.2515 -DE/DX = 0.0 ! ! A6 A(10,1,15) 114.739 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9426 -DE/DX = 0.0 ! ! A8 A(1,2,8) 90.8505 -DE/DX = 0.0 ! ! A9 A(1,2,9) 90.1832 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.0124 -DE/DX = 0.0 ! ! A11 A(3,2,9) 119.9861 -DE/DX = 0.0 ! ! A12 A(8,2,9) 115.2805 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.9385 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.0118 -DE/DX = 0.0 ! ! A15 A(2,3,16) 119.9843 -DE/DX = 0.0 ! ! A16 A(4,3,7) 90.8567 -DE/DX = 0.0 ! ! A17 A(4,3,16) 90.1945 -DE/DX = 0.0 ! ! A18 A(7,3,16) 115.2771 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.3506 -DE/DX = 0.0 ! ! A20 A(3,4,11) 101.6267 -DE/DX = 0.0 ! ! A21 A(3,4,12) 88.8737 -DE/DX = 0.0 ! ! A22 A(5,4,11) 119.9976 -DE/DX = 0.0 ! ! A23 A(5,4,12) 121.2507 -DE/DX = 0.0 ! ! A24 A(11,4,12) 114.7387 -DE/DX = 0.0 ! ! A25 A(4,5,6) 121.1829 -DE/DX = 0.0 ! ! A26 A(4,5,13) 119.6428 -DE/DX = 0.0 ! ! A27 A(6,5,13) 118.3939 -DE/DX = 0.0 ! ! A28 A(1,6,5) 121.1851 -DE/DX = 0.0 ! ! A29 A(1,6,14) 119.6421 -DE/DX = 0.0 ! ! A30 A(5,6,14) 118.3937 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -51.8357 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 70.6805 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -174.0328 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -175.2886 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -52.7723 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 62.5143 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 69.671 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -167.8128 -DE/DX = 0.0 ! ! D9 D(15,1,2,9) -52.5261 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 59.761 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -109.9673 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) 169.0933 -DE/DX = 0.0 ! ! D13 D(10,1,6,14) -0.6349 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -34.6112 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) 155.6605 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0005 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 103.1742 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -102.3255 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -103.1684 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 0.0053 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 154.5055 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 102.3159 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -154.5104 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) -0.0101 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 51.8348 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) 175.2836 -DE/DX = 0.0 ! ! D27 D(2,3,4,12) -69.6743 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -70.6826 -DE/DX = 0.0 ! ! D29 D(7,3,4,11) 52.7662 -DE/DX = 0.0 ! ! D30 D(7,3,4,12) 167.8083 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 174.034 -DE/DX = 0.0 ! ! D32 D(16,3,4,11) -62.5173 -DE/DX = 0.0 ! ! D33 D(16,3,4,12) 52.5248 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -59.7605 -DE/DX = 0.0 ! ! D35 D(3,4,5,13) 109.9591 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -169.0839 -DE/DX = 0.0 ! ! D37 D(11,4,5,13) 0.6357 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) 34.6338 -DE/DX = 0.0 ! ! D39 D(12,4,5,13) -155.6466 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0078 -DE/DX = 0.0 ! ! D41 D(4,5,6,14) 169.8452 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) -169.8522 -DE/DX = 0.0 ! ! D43 D(13,5,6,14) 0.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RAM1|ZDO|C6H10|JD1711|19-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,0.425296112,-1.4004951836,0.5292186625|C,-1.421 9271158,-0.7406337379,-0.2732547821|C,-1.4691843125,0.6415317553,-0.27 37115197|C,0.3284731591,1.4263143268,0.5281907643|C,1.2402947886,0.741 3159268,-0.2521844379|C,1.288059044,-0.6552959073,-0.2517192043|H,-1.3 133804626,1.1968803183,-1.2099212914|H,-1.2284502237,-1.2846641628,-1. 2090751472|H,-1.9637675858,-1.3091013949,0.4972800736|H,0.3538660741,- 2.4875664851,0.3852502064|H,0.1828655545,2.5058451646,0.3833575424|H,0 .0263235556,1.0493499304,1.5172699595|H,1.8257393037,1.2853519158,-1.0 106931818|H,1.9093353792,-1.1585665484,-1.0098760546|H,0.097904148,-1. 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INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 19:52:06 2014.