Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/Diel-alder/Gau-4964.inp" -scrdir="/Users/yf1411/Documents/Physical/Diel-alder/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4988. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 12-Feb-2014 ****************************************** %chk=diels-alder_transition state1.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 scrf=check guess=tcheck geom=connec tivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,40=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=700000,70=2,71=2,116=-2,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=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=1,13=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=700000,70=5,71=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 1.58796 -0.61183 -0.3692 H 2.18054 -1.45287 0.0186 H 1.5066 -0.55995 -1.46212 C 1.58729 0.61279 0.36928 H 1.5054 0.56082 1.46216 H 2.17941 1.45431 -0.0182 C -1.42868 -0.66669 0.05244 H -2.41392 -1.17729 0.0992 C -1.42918 0.66576 -0.05241 H -2.41481 1.17564 -0.099 C -0.32174 1.58732 -0.12658 H -0.26287 2.34502 0.66658 H -0.03558 1.92976 -1.13057 C -0.32057 -1.58746 0.12643 H -0.26131 -2.34506 -0.66679 H -0.03398 -1.92975 1.13036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.43 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0972 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.2 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1107 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3366 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.4426 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1107 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4426 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0985 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0985 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.3073 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.24 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 92.801 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.2863 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.4308 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 105.249 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.2847 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.2408 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 105.269 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.3078 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 100.4122 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 92.7996 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 117.4694 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 112.6923 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 129.8369 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 117.4699 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 129.8348 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 112.6939 calculate D2E/DX2 analytically ! ! A19 A(4,11,9) 111.8121 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 95.5258 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 96.7775 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 116.4003 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 116.4889 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 115.5222 calculate D2E/DX2 analytically ! ! A25 A(1,14,7) 111.8235 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 95.53 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.7608 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 116.3973 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 116.4917 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.5229 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -42.5467 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 104.5989 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -153.6246 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 170.3073 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -42.5471 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 59.2294 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 59.2191 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -153.6353 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -51.8588 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) 166.6392 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -72.0336 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 44.5431 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,7) -76.9896 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 44.3375 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 160.9142 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,7) 46.3506 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 167.6777 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -75.7456 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,9) 46.3709 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) 167.6953 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) -75.7267 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,9) -76.9671 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 44.3573 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) 160.9353 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,9) 166.6643 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) -72.0113 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) 44.5667 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -0.7568 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 179.7041 calculate D2E/DX2 analytically ! ! D30 D(14,7,9,10) 179.7045 calculate D2E/DX2 analytically ! ! D31 D(14,7,9,11) 0.1654 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,1) 168.5696 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) 60.23 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) -81.476 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,1) -11.8741 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) -120.2137 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) 98.0804 calculate D2E/DX2 analytically ! ! D38 D(7,9,11,4) -11.8876 calculate D2E/DX2 analytically ! ! D39 D(7,9,11,12) -120.2164 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,13) 98.0787 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,4) 168.5556 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,12) 60.2268 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,13) -81.478 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 1.587963 -0.611829 -0.369200 2 1 0 2.180539 -1.452870 0.018597 3 1 0 1.506598 -0.559954 -1.462122 4 6 0 1.587291 0.612789 0.369280 5 1 0 1.505404 0.560818 1.462161 6 1 0 2.179406 1.454305 -0.018198 7 6 0 -1.428675 -0.666687 0.052437 8 1 0 -2.413916 -1.177294 0.099197 9 6 0 -1.429183 0.665761 -0.052407 10 1 0 -2.414807 1.175638 -0.099001 11 6 0 -0.321742 1.587321 -0.126581 12 1 0 -0.262870 2.345018 0.666580 13 1 0 -0.035576 1.929763 -1.130571 14 6 0 -0.320570 -1.587456 0.126435 15 1 0 -0.261306 -2.345063 -0.666788 16 1 0 -0.033978 -1.929747 1.130357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099492 0.000000 3 H 1.097173 1.855808 0.000000 4 C 1.430050 2.177583 2.176206 0.000000 5 H 2.176189 2.568000 3.131703 1.097176 0.000000 6 H 2.177594 2.907408 2.568040 1.099495 1.855818 7 C 3.046456 3.694003 3.304710 3.291429 3.478924 8 H 4.068683 4.603418 4.264885 4.391696 4.498863 9 C 3.291772 4.186136 3.479724 3.046267 3.304048 10 H 4.392063 5.295290 4.499755 4.068523 4.264187 11 C 2.922687 3.940209 3.120463 2.200000 2.629881 12 H 3.638869 4.562246 4.012637 2.551882 2.634979 13 H 3.110507 4.204041 2.947358 2.572484 3.312234 14 C 2.200000 2.507048 2.630174 2.922325 3.119844 15 H 2.551951 2.688563 2.635271 3.638631 4.012211 16 H 2.572211 2.523393 3.312197 3.110022 2.946643 6 7 8 9 10 6 H 0.000000 7 C 4.185910 0.000000 8 H 5.295063 1.110677 0.000000 9 C 3.693898 1.336567 2.095121 0.000000 10 H 4.603366 2.095126 2.361265 1.110676 0.000000 11 C 2.507026 2.517519 3.474372 1.442636 2.133346 12 H 2.688308 3.287346 4.166006 2.167288 2.566009 13 H 2.523802 3.175183 4.101540 2.168474 2.700664 14 C 3.939938 1.442633 2.133324 2.517537 3.474384 15 H 4.562120 2.167252 2.565959 3.287318 4.165968 16 H 4.203576 2.168505 2.700663 3.175246 4.101596 11 12 13 14 15 11 C 0.000000 12 H 1.098488 0.000000 13 H 1.098706 1.858455 0.000000 14 C 3.184844 3.969817 3.745947 0.000000 15 H 3.969776 4.875935 4.305832 1.098491 0.000000 16 H 3.745994 4.305938 4.472987 1.098707 1.858466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587963 0.611829 0.369200 2 1 0 2.180539 1.452870 -0.018597 3 1 0 1.506598 0.559954 1.462122 4 6 0 1.587291 -0.612789 -0.369280 5 1 0 1.505404 -0.560818 -1.462161 6 1 0 2.179406 -1.454305 0.018198 7 6 0 -1.428675 0.666687 -0.052437 8 1 0 -2.413916 1.177294 -0.099197 9 6 0 -1.429183 -0.665761 0.052407 10 1 0 -2.414807 -1.175638 0.099001 11 6 0 -0.321742 -1.587321 0.126581 12 1 0 -0.262870 -2.345018 -0.666580 13 1 0 -0.035576 -1.929763 1.130571 14 6 0 -0.320570 1.587456 -0.126435 15 1 0 -0.261306 2.345063 0.666788 16 1 0 -0.033978 1.929747 -1.130357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2857092 3.3806477 2.0681171 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 138.4971105722 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 1.000000 0.000000 0.000000 Ang= 180.00 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) = 0.167557403594 A.U. after 2 cycles NFock= 1 Conv=0.29D-08 -V/T= 1.0079 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=1.54D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=2.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.34D-04 Max=5.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.50D-05 Max=7.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.44D-05 Max=1.51D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.62D-06 Max=2.65D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.07D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.28D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.47D-09 Max=8.84D-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 -- -1.31758 -1.16627 -1.09159 -0.89722 -0.81509 Alpha occ. eigenvalues -- -0.67436 -0.58663 -0.55993 -0.52155 -0.51889 Alpha occ. eigenvalues -- -0.51233 -0.49157 -0.45905 -0.45157 -0.35232 Alpha occ. eigenvalues -- -0.35232 -0.29386 Alpha virt. eigenvalues -- 0.01051 0.04951 0.05582 0.15572 0.16072 Alpha virt. eigenvalues -- 0.16551 0.17192 0.17881 0.18020 0.18533 Alpha virt. eigenvalues -- 0.18637 0.19124 0.19651 0.19873 0.20342 Alpha virt. eigenvalues -- 0.21202 0.22403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184264 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.904040 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.900245 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184254 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900251 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904049 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142719 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.886398 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.142706 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.186381 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898542 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897425 0.000000 0.000000 0.000000 14 C 0.000000 4.186358 0.000000 0.000000 15 H 0.000000 0.000000 0.898541 0.000000 16 H 0.000000 0.000000 0.000000 0.897426 Mulliken charges: 1 1 C -0.184264 2 H 0.095960 3 H 0.099755 4 C -0.184254 5 H 0.099749 6 H 0.095951 7 C -0.142719 8 H 0.113602 9 C -0.142706 10 H 0.113598 11 C -0.186381 12 H 0.101458 13 H 0.102575 14 C -0.186358 15 H 0.101459 16 H 0.102574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011451 4 C 0.011447 7 C -0.029116 9 C -0.029107 11 C 0.017652 14 C 0.017674 APT charges: 1 1 C -0.184264 2 H 0.095960 3 H 0.099755 4 C -0.184254 5 H 0.099749 6 H 0.095951 7 C -0.142719 8 H 0.113602 9 C -0.142706 10 H 0.113598 11 C -0.186381 12 H 0.101458 13 H 0.102575 14 C -0.186358 15 H 0.101459 16 H 0.102574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011451 4 C 0.011447 7 C -0.029116 9 C -0.029107 11 C 0.017652 14 C 0.017674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1306 Y= 0.0001 Z= -0.0002 Tot= 0.1306 N-N= 1.384971105722D+02 E-N=-2.333149077437D+02 KE=-2.121990173529D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.231 0.001 66.764 -0.003 -7.378 24.396 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 -0.064532445 -0.032993857 0.016748676 2 1 -0.000000874 0.000000986 0.000002922 3 1 -0.000007583 0.000000099 0.000002719 4 6 -0.064532711 0.032972893 -0.016754177 5 1 0.000000918 -0.000002301 -0.000001309 6 1 -0.000001514 -0.000002752 -0.000002590 7 6 -0.000006964 0.000011348 -0.000000755 8 1 0.000003709 -0.000000767 -0.000001715 9 6 -0.000006212 -0.000006638 0.000003650 10 1 0.000004014 0.000000118 0.000001546 11 6 0.064547376 -0.032960469 0.016760663 12 1 -0.000002701 -0.000002106 0.000001280 13 1 0.000004232 -0.000003616 0.000000773 14 6 0.064535742 0.032984042 -0.016762444 15 1 0.000001004 0.000002230 0.000000108 16 1 -0.000005990 0.000000790 0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.064547376 RMS 0.021473530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071996276 RMS 0.010970197 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 --- -0.01464 -0.00325 0.00072 0.00523 0.00696 Eigenvalues --- 0.01305 0.01719 0.01858 0.02592 0.02933 Eigenvalues --- 0.03109 0.03150 0.03225 0.04138 0.04334 Eigenvalues --- 0.04756 0.05095 0.05162 0.05290 0.06177 Eigenvalues --- 0.06614 0.06781 0.06801 0.09176 0.10687 Eigenvalues --- 0.11983 0.12455 0.13360 0.33751 0.34500 Eigenvalues --- 0.34581 0.34582 0.34642 0.34657 0.36273 Eigenvalues --- 0.36767 0.36795 0.37457 0.50330 0.51240 Eigenvalues --- 0.52776 0.76672 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D3 D8 1 -0.54523 -0.54523 -0.34498 -0.19935 -0.19930 D5 D1 A12 A3 D39 1 -0.14850 -0.14849 0.11841 0.11838 -0.11518 RFO step: Lambda0=7.412445785D-02 Lambda=-4.45711860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.05972551 RMS(Int)= 0.00884005 Iteration 2 RMS(Cart)= 0.00718192 RMS(Int)= 0.00164565 Iteration 3 RMS(Cart)= 0.00009514 RMS(Int)= 0.00164268 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00164268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00000 0.00000 -0.00350 -0.00350 2.07424 R2 2.07336 0.00000 0.00000 -0.00182 -0.00182 2.07154 R3 2.70240 0.00116 0.00000 -0.03212 -0.03200 2.67040 R4 4.15740 -0.07199 0.00000 0.08456 0.08412 4.24152 R5 2.07336 0.00000 0.00000 -0.00346 -0.00346 2.06991 R6 2.07774 0.00000 0.00000 -0.00347 -0.00347 2.07427 R7 4.15740 -0.07200 0.00000 0.10954 0.10927 4.26667 R8 2.09888 0.00000 0.00000 0.00127 0.00127 2.10014 R9 2.52574 -0.00383 0.00000 0.00053 0.00099 2.52673 R10 2.72618 -0.00245 0.00000 -0.01250 -0.01234 2.71385 R11 2.09887 0.00000 0.00000 0.00071 0.00071 2.09958 R12 2.72619 -0.00245 0.00000 -0.01533 -0.01492 2.71127 R13 2.07584 0.00000 0.00000 -0.00444 -0.00444 2.07140 R14 2.07625 0.00000 0.00000 -0.00499 -0.00499 2.07126 R15 2.07585 0.00000 0.00000 -0.00474 -0.00474 2.07111 R16 2.07626 0.00000 0.00000 -0.00295 -0.00295 2.07330 A1 2.01249 0.00046 0.00000 0.01863 0.01335 2.02584 A2 2.06368 0.00115 0.00000 0.04811 0.04362 2.10729 A3 1.61968 -0.00449 0.00000 -0.13293 -0.13060 1.48908 A4 2.06449 -0.00214 0.00000 0.01286 0.01109 2.07558 A5 1.75285 0.00149 0.00000 -0.01146 -0.01150 1.74135 A6 1.83694 0.00386 0.00000 -0.00204 -0.00174 1.83520 A7 2.06446 -0.00214 0.00000 0.02481 0.02275 2.08721 A8 2.06369 0.00115 0.00000 0.04268 0.03573 2.09943 A9 1.83729 0.00384 0.00000 -0.02224 -0.02189 1.81540 A10 2.01250 0.00046 0.00000 0.02025 0.01509 2.02759 A11 1.75252 0.00150 0.00000 -0.00245 -0.00219 1.75033 A12 1.61966 -0.00448 0.00000 -0.13658 -0.13428 1.48538 A13 2.05023 0.00267 0.00000 -0.00135 -0.00092 2.04931 A14 1.96685 0.00268 0.00000 0.00354 0.00396 1.97082 A15 2.26608 -0.00535 0.00000 -0.00225 -0.00313 2.26295 A16 2.05024 0.00266 0.00000 -0.00048 -0.00020 2.05004 A17 2.26604 -0.00535 0.00000 -0.00868 -0.00931 2.25673 A18 1.96688 0.00268 0.00000 0.00923 0.00952 1.97640 A19 1.95149 0.00114 0.00000 0.00855 0.00746 1.95895 A20 1.66724 -0.00151 0.00000 -0.07214 -0.07100 1.59624 A21 1.68909 0.00073 0.00000 -0.06038 -0.05994 1.62915 A22 2.03157 0.00125 0.00000 0.02563 0.02386 2.05543 A23 2.03311 -0.00159 0.00000 0.02644 0.02556 2.05867 A24 2.01624 0.00010 0.00000 0.02790 0.02295 2.03919 A25 1.95169 0.00113 0.00000 0.02682 0.02521 1.97690 A26 1.66731 -0.00151 0.00000 -0.08472 -0.08369 1.58362 A27 1.68879 0.00074 0.00000 -0.04513 -0.04456 1.64423 A28 2.03152 0.00125 0.00000 0.03261 0.03206 2.06358 A29 2.03316 -0.00159 0.00000 0.00800 0.00790 2.04107 A30 2.01626 0.00009 0.00000 0.02553 0.02128 2.03754 D1 -0.74258 -0.00014 0.00000 0.15096 0.15136 -0.59123 D2 1.82559 -0.00094 0.00000 0.31751 0.31962 2.14521 D3 -2.68125 -0.00355 0.00000 0.15676 0.15805 -2.52320 D4 2.97242 0.00067 0.00000 -0.00024 -0.00131 2.97112 D5 -0.74259 -0.00013 0.00000 0.16631 0.16696 -0.57563 D6 1.03375 -0.00274 0.00000 0.00556 0.00539 1.03914 D7 1.03357 -0.00274 0.00000 0.00894 0.00866 1.04223 D8 -2.68144 -0.00355 0.00000 0.17549 0.17693 -2.50451 D9 -0.90511 -0.00616 0.00000 0.01474 0.01536 -0.88975 D10 2.90840 -0.00145 0.00000 -0.04688 -0.04674 2.86166 D11 -1.25722 -0.00042 0.00000 -0.04501 -0.04605 -1.30327 D12 0.77742 -0.00048 0.00000 -0.04185 -0.04069 0.73673 D13 -1.34372 -0.00179 0.00000 -0.05995 -0.05878 -1.40251 D14 0.77384 -0.00076 0.00000 -0.05808 -0.05809 0.71575 D15 2.80848 -0.00081 0.00000 -0.05492 -0.05274 2.75575 D16 0.80897 -0.00195 0.00000 -0.05161 -0.05228 0.75669 D17 2.92653 -0.00093 0.00000 -0.04974 -0.05158 2.87494 D18 -1.32201 -0.00098 0.00000 -0.04658 -0.04623 -1.36824 D19 0.80933 -0.00196 0.00000 0.06554 0.06455 0.87388 D20 2.92684 -0.00093 0.00000 0.05963 0.05756 2.98440 D21 -1.32168 -0.00098 0.00000 0.06492 0.06478 -1.25690 D22 -1.34333 -0.00179 0.00000 0.04796 0.04897 -1.29436 D23 0.77418 -0.00076 0.00000 0.04205 0.04198 0.81616 D24 2.80885 -0.00081 0.00000 0.04734 0.04920 2.85805 D25 2.90884 -0.00145 0.00000 0.05884 0.05984 2.96868 D26 -1.25683 -0.00042 0.00000 0.05293 0.05285 -1.20398 D27 0.77784 -0.00048 0.00000 0.05822 0.06007 0.83790 D28 -0.01321 -0.00155 0.00000 -0.01060 -0.01023 -0.02344 D29 3.13643 -0.00131 0.00000 -0.02442 -0.02416 3.11227 D30 3.13644 -0.00132 0.00000 -0.00184 -0.00142 3.13501 D31 0.00289 -0.00107 0.00000 -0.01566 -0.01536 -0.01247 D32 2.94209 -0.00138 0.00000 0.09422 0.09443 3.03652 D33 1.05121 -0.00095 0.00000 0.16435 0.16520 1.21641 D34 -1.42202 -0.00064 0.00000 0.05981 0.05942 -1.36261 D35 -0.20724 -0.00160 0.00000 0.08578 0.08593 -0.12131 D36 -2.09812 -0.00118 0.00000 0.15591 0.15670 -1.94142 D37 1.71183 -0.00086 0.00000 0.05137 0.05092 1.76274 D38 -0.20748 -0.00161 0.00000 -0.06118 -0.06061 -0.26808 D39 -2.09817 -0.00118 0.00000 0.00915 0.01037 -2.08780 D40 1.71180 -0.00087 0.00000 -0.11614 -0.11662 1.59518 D41 2.94185 -0.00138 0.00000 -0.07444 -0.07403 2.86782 D42 1.05116 -0.00095 0.00000 -0.00411 -0.00305 1.04810 D43 -1.42206 -0.00064 0.00000 -0.12939 -0.13004 -1.55210 Item Value Threshold Converged? Maximum Force 0.071996 0.000450 NO RMS Force 0.010970 0.000300 NO Maximum Displacement 0.193796 0.001800 NO RMS Displacement 0.062842 0.001200 NO Predicted change in Energy= 1.527608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632155 -0.597897 -0.349138 2 1 0 2.077987 -1.510262 0.067561 3 1 0 1.572856 -0.546633 -1.442543 4 6 0 1.621074 0.604602 0.393004 5 1 0 1.517678 0.566637 1.482799 6 1 0 2.078966 1.513360 -0.018509 7 6 0 -1.444031 -0.663264 0.074753 8 1 0 -2.426706 -1.169682 0.188704 9 6 0 -1.447572 0.668873 -0.040162 10 1 0 -2.433695 1.180723 -0.037246 11 6 0 -0.340708 1.573221 -0.164625 12 1 0 -0.215965 2.337497 0.611161 13 1 0 0.000328 1.832060 -1.173611 14 6 0 -0.337611 -1.578620 0.093633 15 1 0 -0.209042 -2.254266 -0.759685 16 1 0 -0.021135 -1.955837 1.074081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097640 0.000000 3 H 1.096212 1.861224 0.000000 4 C 1.413117 2.187997 2.167234 0.000000 5 H 2.173761 2.574948 3.130502 1.095347 0.000000 6 H 2.183200 3.024847 2.554916 1.097656 1.861519 7 C 3.105942 3.622440 3.378964 3.332213 3.502424 8 H 4.134074 4.519174 4.364133 4.424291 4.499740 9 C 3.344382 4.146058 3.545012 3.099735 3.335052 10 H 4.448808 5.254299 4.583783 4.118031 4.277965 11 C 2.939385 3.925795 3.128671 2.257822 2.679704 12 H 3.599203 4.512535 3.966836 2.534804 2.627016 13 H 3.040938 4.126535 2.864148 2.566662 3.310613 14 C 2.244513 2.416706 2.659834 2.948310 3.158165 15 H 2.510401 2.543301 2.560755 3.584849 3.995972 16 H 2.569615 2.370218 3.295461 3.117141 2.982930 6 7 8 9 10 6 H 0.000000 7 C 4.142210 0.000000 8 H 5.248118 1.111348 0.000000 9 C 3.626307 1.337089 2.095559 0.000000 10 H 4.524943 2.095773 2.361251 1.111052 0.000000 11 C 2.424821 2.505293 3.464066 1.434743 2.133278 12 H 2.518411 3.286404 4.167272 2.173795 2.583967 13 H 2.399285 3.141851 4.093514 2.175805 2.764061 14 C 3.925909 1.436105 2.130866 2.510207 3.467660 15 H 4.469824 2.180085 2.644579 3.255212 4.155736 16 H 4.199941 2.166572 2.681176 3.188316 4.110170 11 12 13 14 15 11 C 0.000000 12 H 1.096140 0.000000 13 H 1.096063 1.867528 0.000000 14 C 3.162406 3.952038 3.654154 0.000000 15 H 3.875705 4.792030 4.112569 1.095983 0.000000 16 H 3.753767 4.322612 4.404627 1.097146 1.867369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633797 0.591461 0.350364 2 1 0 2.083146 1.502749 -0.064910 3 1 0 1.574711 0.538519 1.443701 4 6 0 1.617581 -0.609681 -0.393879 5 1 0 1.513921 -0.569388 -1.483565 6 1 0 2.071961 -1.520999 0.015862 7 6 0 -1.442263 0.669978 -0.072210 8 1 0 -2.422931 1.180555 -0.184890 9 6 0 -1.451134 -0.662333 0.040372 10 1 0 -2.439314 -1.170196 0.036945 11 6 0 -0.347879 -1.571356 0.162819 12 1 0 -0.226518 -2.334767 -0.614354 13 1 0 -0.007503 -1.833336 1.171216 14 6 0 -0.332166 1.580895 -0.089918 15 1 0 -0.200545 2.254520 0.764532 16 1 0 -0.014548 1.958552 -1.069827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3377682 3.2901432 2.0483975 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 138.4293324621 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000627 -0.001439 0.002233 Ang= -0.31 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) = 0.182344311751 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0086 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 -0.059453353 -0.028314678 0.013977755 2 1 0.003867510 0.001543714 0.000260432 3 1 0.001973945 -0.000085404 -0.000455436 4 6 -0.058807904 0.028080244 -0.017125933 5 1 0.001790094 -0.000330397 0.000533018 6 1 0.003714791 -0.001201567 0.000321893 7 6 -0.001453021 -0.002237416 -0.000470705 8 1 0.000303033 0.000233564 0.000942127 9 6 -0.001030362 0.002096062 -0.000651861 10 1 0.000287367 -0.000055732 0.001073736 11 6 0.057692255 -0.028973059 0.016552140 12 1 -0.002631238 0.001883139 -0.000810158 13 1 -0.000860757 0.000652079 -0.000566375 14 6 0.058450473 0.029602157 -0.013748921 15 1 -0.001856440 -0.000657236 -0.000140809 16 1 -0.001986395 -0.002235470 0.000309097 ------------------------------------------------------------------- Cartesian Forces: Max 0.059453353 RMS 0.019406324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059236389 RMS 0.009060658 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 --- -0.02103 -0.00342 0.00092 0.00522 0.00701 Eigenvalues --- 0.01301 0.01748 0.01877 0.02589 0.02926 Eigenvalues --- 0.03116 0.03145 0.03224 0.04176 0.04333 Eigenvalues --- 0.04752 0.05094 0.05146 0.05274 0.06162 Eigenvalues --- 0.06611 0.06748 0.06819 0.09115 0.10654 Eigenvalues --- 0.11979 0.12451 0.13346 0.33750 0.34497 Eigenvalues --- 0.34580 0.34582 0.34642 0.34656 0.36262 Eigenvalues --- 0.36766 0.36790 0.37457 0.50313 0.51207 Eigenvalues --- 0.52695 0.76656 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D8 D3 1 -0.54402 -0.53845 -0.34034 -0.20106 -0.19132 D33 D36 D5 D1 A12 1 -0.15196 -0.15026 -0.14575 -0.14068 0.11412 RFO step: Lambda0=6.055809717D-02 Lambda=-3.26332823D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.07345958 RMS(Int)= 0.01014426 Iteration 2 RMS(Cart)= 0.00875158 RMS(Int)= 0.00162148 Iteration 3 RMS(Cart)= 0.00011101 RMS(Int)= 0.00161734 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00161734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07424 0.00039 0.00000 -0.00232 -0.00232 2.07192 R2 2.07154 0.00034 0.00000 0.00053 0.00053 2.07207 R3 2.67040 0.00069 0.00000 -0.03845 -0.03827 2.63213 R4 4.24152 -0.05919 0.00000 0.08331 0.08288 4.32439 R5 2.06991 0.00037 0.00000 -0.00209 -0.00209 2.06781 R6 2.07427 0.00043 0.00000 -0.00140 -0.00140 2.07287 R7 4.26667 -0.05924 0.00000 0.11471 0.11453 4.38119 R8 2.10014 -0.00028 0.00000 0.00071 0.00071 2.10085 R9 2.52673 -0.00154 0.00000 0.00396 0.00434 2.53107 R10 2.71385 -0.00135 0.00000 -0.01328 -0.01327 2.70058 R11 2.09958 -0.00028 0.00000 0.00005 0.00005 2.09963 R12 2.71127 -0.00165 0.00000 -0.01783 -0.01738 2.69389 R13 2.07140 0.00044 0.00000 -0.00267 -0.00267 2.06874 R14 2.07126 0.00041 0.00000 -0.00463 -0.00463 2.06663 R15 2.07111 0.00030 0.00000 -0.00464 -0.00464 2.06647 R16 2.07330 0.00047 0.00000 -0.00099 -0.00099 2.07232 A1 2.02584 0.00049 0.00000 0.00485 0.00009 2.02593 A2 2.10729 0.00034 0.00000 0.04480 0.04097 2.14827 A3 1.48908 -0.00219 0.00000 -0.12970 -0.12710 1.36198 A4 2.07558 -0.00215 0.00000 0.00448 0.00292 2.07850 A5 1.74135 0.00196 0.00000 -0.01208 -0.01197 1.72938 A6 1.83520 0.00354 0.00000 0.00670 0.00658 1.84178 A7 2.08721 -0.00188 0.00000 0.02731 0.02556 2.11277 A8 2.09943 0.00023 0.00000 0.02745 0.01961 2.11904 A9 1.81540 0.00312 0.00000 -0.02903 -0.02899 1.78641 A10 2.02759 0.00043 0.00000 0.00495 0.00115 2.02874 A11 1.75033 0.00215 0.00000 0.01039 0.01067 1.76100 A12 1.48538 -0.00216 0.00000 -0.13825 -0.13627 1.34911 A13 2.04931 0.00208 0.00000 -0.00274 -0.00196 2.04735 A14 1.97082 0.00214 0.00000 0.00582 0.00658 1.97739 A15 2.26295 -0.00423 0.00000 -0.00341 -0.00520 2.25775 A16 2.05004 0.00212 0.00000 -0.00184 -0.00134 2.04870 A17 2.25673 -0.00426 0.00000 -0.01086 -0.01224 2.24450 A18 1.97640 0.00214 0.00000 0.01256 0.01309 1.98949 A19 1.95895 0.00063 0.00000 0.00322 0.00149 1.96044 A20 1.59624 0.00083 0.00000 -0.05717 -0.05563 1.54061 A21 1.62915 0.00159 0.00000 -0.06958 -0.06872 1.56043 A22 2.05543 0.00014 0.00000 0.01403 0.01208 2.06751 A23 2.05867 -0.00172 0.00000 0.03185 0.03052 2.08919 A24 2.03919 0.00002 0.00000 0.01923 0.01447 2.05366 A25 1.97690 0.00065 0.00000 0.02300 0.02053 1.99742 A26 1.58362 0.00026 0.00000 -0.09324 -0.09170 1.49192 A27 1.64423 0.00232 0.00000 -0.02456 -0.02341 1.62082 A28 2.06358 0.00058 0.00000 0.03772 0.03698 2.10055 A29 2.04107 -0.00230 0.00000 -0.00416 -0.00439 2.03667 A30 2.03754 0.00002 0.00000 0.01862 0.01523 2.05277 D1 -0.59123 -0.00077 0.00000 0.15976 0.16012 -0.43110 D2 2.14521 -0.00408 0.00000 0.32832 0.32973 2.47494 D3 -2.52320 -0.00473 0.00000 0.15402 0.15540 -2.36780 D4 2.97112 0.00268 0.00000 0.01338 0.01269 2.98381 D5 -0.57563 -0.00063 0.00000 0.18194 0.18230 -0.39333 D6 1.03914 -0.00128 0.00000 0.00764 0.00797 1.04711 D7 1.04223 -0.00113 0.00000 0.02158 0.02161 1.06384 D8 -2.50451 -0.00445 0.00000 0.19014 0.19122 -2.31330 D9 -0.88975 -0.00510 0.00000 0.01584 0.01689 -0.87285 D10 2.86166 -0.00219 0.00000 -0.06336 -0.06352 2.79815 D11 -1.30327 -0.00123 0.00000 -0.06230 -0.06309 -1.36636 D12 0.73673 -0.00107 0.00000 -0.05317 -0.05250 0.68423 D13 -1.40251 -0.00204 0.00000 -0.07802 -0.07701 -1.47951 D14 0.71575 -0.00108 0.00000 -0.07696 -0.07658 0.63916 D15 2.75575 -0.00092 0.00000 -0.06783 -0.06599 2.68975 D16 0.75669 -0.00219 0.00000 -0.07579 -0.07653 0.68016 D17 2.87494 -0.00123 0.00000 -0.07473 -0.07611 2.79884 D18 -1.36824 -0.00107 0.00000 -0.06560 -0.06552 -1.43376 D19 0.87388 -0.00143 0.00000 0.08606 0.08487 0.95874 D20 2.98440 -0.00069 0.00000 0.07446 0.07220 3.05660 D21 -1.25690 -0.00051 0.00000 0.08521 0.08459 -1.17231 D22 -1.29436 -0.00149 0.00000 0.06286 0.06367 -1.23068 D23 0.81616 -0.00075 0.00000 0.05125 0.05101 0.86717 D24 2.85805 -0.00057 0.00000 0.06200 0.06340 2.92145 D25 2.96868 -0.00157 0.00000 0.08005 0.08165 3.05033 D26 -1.20398 -0.00083 0.00000 0.06845 0.06898 -1.13500 D27 0.83790 -0.00065 0.00000 0.07920 0.08137 0.91927 D28 -0.02344 -0.00134 0.00000 -0.01189 -0.01153 -0.03497 D29 3.11227 -0.00125 0.00000 -0.04228 -0.04203 3.07024 D30 3.13501 -0.00077 0.00000 0.01425 0.01472 -3.13345 D31 -0.01247 -0.00068 0.00000 -0.01614 -0.01577 -0.02824 D32 3.03652 -0.00056 0.00000 0.14296 0.14303 -3.10363 D33 1.21641 -0.00166 0.00000 0.22467 0.22569 1.44211 D34 -1.36261 0.00144 0.00000 0.12445 0.12402 -1.23859 D35 -0.12131 -0.00111 0.00000 0.11770 0.11756 -0.00375 D36 -1.94142 -0.00221 0.00000 0.19942 0.20023 -1.74119 D37 1.76274 0.00089 0.00000 0.09919 0.09855 1.86129 D38 -0.26808 -0.00149 0.00000 -0.08881 -0.08783 -0.35592 D39 -2.08780 -0.00302 0.00000 -0.02669 -0.02547 -2.11327 D40 1.59518 -0.00005 0.00000 -0.15666 -0.15711 1.43806 D41 2.86782 -0.00139 0.00000 -0.11819 -0.11751 2.75031 D42 1.04810 -0.00293 0.00000 -0.05607 -0.05515 0.99296 D43 -1.55210 0.00004 0.00000 -0.18604 -0.18679 -1.73889 Item Value Threshold Converged? Maximum Force 0.059236 0.000450 NO RMS Force 0.009061 0.000300 NO Maximum Displacement 0.248967 0.001800 NO RMS Displacement 0.076744 0.001200 NO Predicted change in Energy= 1.402289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675504 -0.580658 -0.315601 2 1 0 1.966954 -1.549031 0.107990 3 1 0 1.647336 -0.522202 -1.410172 4 6 0 1.652901 0.597969 0.426288 5 1 0 1.532145 0.578240 1.513665 6 1 0 1.968884 1.553820 -0.009288 7 6 0 -1.456129 -0.660886 0.098946 8 1 0 -2.427383 -1.157518 0.313295 9 6 0 -1.462621 0.672477 -0.027757 10 1 0 -2.442797 1.188961 0.055850 11 6 0 -0.358188 1.552898 -0.220809 12 1 0 -0.183828 2.341022 0.518712 13 1 0 0.048119 1.700312 -1.225386 14 6 0 -0.355584 -1.570973 0.045784 15 1 0 -0.147111 -2.133161 -0.868706 16 1 0 -0.033624 -2.010757 0.997369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096411 0.000000 3 H 1.096493 1.860470 0.000000 4 C 1.392864 2.193068 2.151139 0.000000 5 H 2.170210 2.586554 3.126190 1.094240 0.000000 6 H 2.176211 3.105066 2.525022 1.096915 1.860614 7 C 3.159970 3.536435 3.453717 3.370154 3.530813 8 H 4.190700 4.416518 4.469598 4.443335 4.486826 9 C 3.391317 4.088460 3.606960 3.149316 3.369494 10 H 4.497770 5.190878 4.669742 4.154665 4.277659 11 C 2.949059 3.890547 3.121338 2.318428 2.744398 12 H 3.562219 4.463973 3.907915 2.533841 2.653657 13 H 2.946000 4.002255 2.744305 2.553138 3.311160 14 C 2.288371 2.323474 2.689129 2.980454 3.215169 15 H 2.457258 2.400919 2.471521 3.517971 3.980865 16 H 2.586540 2.237520 3.292062 3.158472 3.069381 6 7 8 9 10 6 H 0.000000 7 C 4.080116 0.000000 8 H 5.175189 1.111722 0.000000 9 C 3.542928 1.339385 2.096655 0.000000 10 H 4.427222 2.096976 2.360610 1.111076 0.000000 11 C 2.336666 2.491697 3.451549 1.425547 2.134147 12 H 2.352156 3.287309 4.161192 2.172092 2.577678 13 H 2.278090 3.097074 4.082014 2.184741 2.847403 14 C 3.894934 1.429085 2.129522 2.502800 3.460318 15 H 4.337034 2.194874 2.747481 3.210820 4.142641 16 H 4.210653 2.157043 2.631740 3.208217 4.114458 11 12 13 14 15 11 C 0.000000 12 H 1.094728 0.000000 13 H 1.093614 1.872481 0.000000 14 C 3.135227 3.944219 3.532726 0.000000 15 H 3.748514 4.684505 3.854977 1.093530 0.000000 16 H 3.780070 4.380599 4.326586 1.096623 1.873525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674267 0.576859 0.320044 2 1 0 1.967991 1.546589 -0.098845 3 1 0 1.645326 0.513348 1.414314 4 6 0 1.649643 -0.598237 -0.427359 5 1 0 1.529575 -0.573175 -1.514703 6 1 0 1.963369 -1.556773 0.003929 7 6 0 -1.456944 0.665575 -0.095954 8 1 0 -2.427032 1.165234 -0.308548 9 6 0 -1.466298 -0.668349 0.024511 10 1 0 -2.447501 -1.182385 -0.062083 11 6 0 -0.363822 -1.551971 0.214091 12 1 0 -0.190669 -2.336993 -0.529004 13 1 0 0.041579 -1.704928 1.218205 14 6 0 -0.354532 1.573100 -0.037895 15 1 0 -0.145429 2.130570 0.879334 16 1 0 -0.031089 2.016650 -0.987225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3955181 3.2064978 2.0342831 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 138.4451128558 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000927 -0.001965 -0.000625 Ang= -0.26 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) = 0.193889426209 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0091 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 -0.043967037 -0.013131835 0.011826741 2 1 0.006182659 0.002134277 0.001757612 3 1 0.003248586 -0.000684694 -0.000798912 4 6 -0.043382573 0.012989709 -0.017067724 5 1 0.002855892 -0.000691570 0.001015375 6 1 0.005899893 -0.001025934 0.000454222 7 6 0.001738769 -0.012405882 -0.002706516 8 1 0.001157293 0.000952552 0.004864152 9 6 0.002771651 0.012157754 -0.004868095 10 1 0.001004079 0.000032507 0.004938824 11 6 0.035046329 -0.023366821 0.013280598 12 1 -0.005213267 0.004546439 -0.002269205 13 1 0.001022855 -0.001484898 -0.000415154 14 6 0.036562428 0.024118477 -0.008452101 15 1 -0.000501847 0.001616685 -0.001476545 16 1 -0.004425711 -0.005756765 -0.000083272 ------------------------------------------------------------------- Cartesian Forces: Max 0.043967037 RMS 0.013799381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038089951 RMS 0.006163065 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 --- -0.04116 -0.00352 0.00148 0.00518 0.00716 Eigenvalues --- 0.01280 0.01791 0.01992 0.02580 0.02904 Eigenvalues --- 0.03122 0.03144 0.03232 0.04294 0.04329 Eigenvalues --- 0.04739 0.05104 0.05127 0.05246 0.06113 Eigenvalues --- 0.06602 0.06660 0.06917 0.08925 0.10541 Eigenvalues --- 0.11958 0.12433 0.13290 0.33747 0.34484 Eigenvalues --- 0.34577 0.34581 0.34641 0.34655 0.36242 Eigenvalues --- 0.36764 0.36773 0.37457 0.50200 0.51082 Eigenvalues --- 0.52381 0.76559 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D36 1 0.52145 0.51332 0.30603 0.22162 0.20122 D8 D3 D43 D40 D5 1 0.18863 0.16778 -0.16676 -0.13500 0.13184 RFO step: Lambda0=2.591785045D-02 Lambda=-3.13572439D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09548116 RMS(Int)= 0.02839221 Iteration 2 RMS(Cart)= 0.02514438 RMS(Int)= 0.00174572 Iteration 3 RMS(Cart)= 0.00068556 RMS(Int)= 0.00158526 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00158526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07192 0.00044 0.00000 0.00078 0.00078 2.07269 R2 2.07207 0.00068 0.00000 0.00811 0.00811 2.08019 R3 2.63213 -0.00590 0.00000 -0.06062 -0.06048 2.57165 R4 4.32439 -0.03798 0.00000 0.03030 0.03004 4.35444 R5 2.06781 0.00071 0.00000 0.00294 0.00294 2.07075 R6 2.07287 0.00063 0.00000 0.00513 0.00513 2.07800 R7 4.38119 -0.03809 0.00000 0.06071 0.06083 4.44203 R8 2.10085 -0.00050 0.00000 -0.00025 -0.00025 2.10060 R9 2.53107 0.00565 0.00000 0.02597 0.02601 2.55708 R10 2.70058 -0.00579 0.00000 -0.03601 -0.03623 2.66435 R11 2.09963 -0.00050 0.00000 -0.00062 -0.00062 2.09901 R12 2.69389 -0.00694 0.00000 -0.04570 -0.04544 2.64845 R13 2.06874 0.00091 0.00000 0.00506 0.00506 2.07380 R14 2.06663 0.00056 0.00000 -0.00199 -0.00199 2.06464 R15 2.06647 0.00031 0.00000 -0.00318 -0.00318 2.06329 R16 2.07232 0.00094 0.00000 0.00637 0.00637 2.07868 A1 2.02593 0.00069 0.00000 -0.01276 -0.01498 2.01095 A2 2.14827 0.00000 0.00000 0.04640 0.04605 2.19431 A3 1.36198 -0.00041 0.00000 -0.07874 -0.07655 1.28543 A4 2.07850 -0.00182 0.00000 -0.01729 -0.01694 2.06156 A5 1.72938 0.00156 0.00000 -0.02515 -0.02457 1.70481 A6 1.84178 0.00326 0.00000 0.04196 0.03963 1.88141 A7 2.11277 -0.00108 0.00000 0.03911 0.03904 2.15181 A8 2.11904 -0.00034 0.00000 -0.00385 -0.00805 2.11099 A9 1.78641 0.00223 0.00000 -0.04023 -0.04147 1.74494 A10 2.02874 0.00049 0.00000 -0.01674 -0.01640 2.01234 A11 1.76100 0.00212 0.00000 0.03593 0.03586 1.79686 A12 1.34911 -0.00029 0.00000 -0.08695 -0.08593 1.26318 A13 2.04735 0.00118 0.00000 -0.01350 -0.01226 2.03508 A14 1.97739 0.00147 0.00000 0.01557 0.01679 1.99418 A15 2.25775 -0.00270 0.00000 -0.00482 -0.01004 2.24770 A16 2.04870 0.00124 0.00000 -0.01413 -0.01301 2.03569 A17 2.24450 -0.00266 0.00000 -0.00952 -0.01417 2.23032 A18 1.98949 0.00140 0.00000 0.02143 0.02243 2.01192 A19 1.96044 -0.00015 0.00000 -0.01446 -0.01759 1.94285 A20 1.54061 0.00322 0.00000 0.02081 0.02259 1.56320 A21 1.56043 0.00047 0.00000 -0.10605 -0.10344 1.45699 A22 2.06751 -0.00099 0.00000 -0.01750 -0.01820 2.04931 A23 2.08919 -0.00062 0.00000 0.05432 0.05114 2.14033 A24 2.05366 0.00025 0.00000 0.00311 0.00182 2.05548 A25 1.99742 -0.00033 0.00000 -0.00163 -0.00518 1.99224 A26 1.49192 0.00032 0.00000 -0.12223 -0.11938 1.37254 A27 1.62082 0.00382 0.00000 0.05752 0.05973 1.68055 A28 2.10055 0.00083 0.00000 0.06071 0.05791 2.15846 A29 2.03667 -0.00260 0.00000 -0.03501 -0.03508 2.00160 A30 2.05277 0.00016 0.00000 0.00580 0.00679 2.05956 D1 -0.43110 -0.00105 0.00000 0.11317 0.11312 -0.31798 D2 2.47494 -0.00576 0.00000 0.20593 0.20621 2.68115 D3 -2.36780 -0.00483 0.00000 0.07915 0.08080 -2.28700 D4 2.98381 0.00381 0.00000 0.04372 0.04309 3.02689 D5 -0.39333 -0.00090 0.00000 0.13648 0.13617 -0.25716 D6 1.04711 0.00003 0.00000 0.00970 0.01077 1.05788 D7 1.06384 0.00051 0.00000 0.05463 0.05527 1.11911 D8 -2.31330 -0.00420 0.00000 0.14740 0.14835 -2.16494 D9 -0.87285 -0.00328 0.00000 0.02061 0.02295 -0.84990 D10 2.79815 -0.00282 0.00000 -0.10419 -0.10528 2.69287 D11 -1.36636 -0.00180 0.00000 -0.09606 -0.09496 -1.46132 D12 0.68423 -0.00188 0.00000 -0.09574 -0.09713 0.58710 D13 -1.47951 -0.00239 0.00000 -0.11940 -0.11920 -1.59871 D14 0.63916 -0.00137 0.00000 -0.11127 -0.10888 0.53028 D15 2.68975 -0.00145 0.00000 -0.11095 -0.11105 2.57871 D16 0.68016 -0.00248 0.00000 -0.13373 -0.13438 0.54578 D17 2.79884 -0.00146 0.00000 -0.12560 -0.12406 2.67478 D18 -1.43376 -0.00153 0.00000 -0.12528 -0.12622 -1.55998 D19 0.95874 -0.00018 0.00000 0.11091 0.11033 1.06907 D20 3.05660 0.00018 0.00000 0.09823 0.09689 -3.12970 D21 -1.17231 0.00033 0.00000 0.10496 0.10252 -1.06979 D22 -1.23068 -0.00072 0.00000 0.06924 0.06997 -1.16071 D23 0.86717 -0.00037 0.00000 0.05656 0.05654 0.92371 D24 2.92145 -0.00022 0.00000 0.06329 0.06217 2.98361 D25 3.05033 -0.00086 0.00000 0.10163 0.10395 -3.12891 D26 -1.13500 -0.00051 0.00000 0.08895 0.09051 -1.04449 D27 0.91927 -0.00036 0.00000 0.09568 0.09614 1.01542 D28 -0.03497 -0.00074 0.00000 -0.01108 -0.01129 -0.04626 D29 3.07024 -0.00133 0.00000 -0.09111 -0.09086 2.97938 D30 -3.13345 0.00063 0.00000 0.07385 0.07310 -3.06035 D31 -0.02824 0.00005 0.00000 -0.00618 -0.00647 -0.03471 D32 -3.10363 0.00176 0.00000 0.25755 0.25666 -2.84698 D33 1.44211 0.00110 0.00000 0.38197 0.38400 1.82610 D34 -1.23859 0.00481 0.00000 0.30832 0.30735 -0.93124 D35 -0.00375 0.00042 0.00000 0.17482 0.17333 0.16958 D36 -1.74119 -0.00023 0.00000 0.29924 0.30067 -1.44052 D37 1.86129 0.00348 0.00000 0.22558 0.22402 2.08532 D38 -0.35592 -0.00160 0.00000 -0.14887 -0.14744 -0.50336 D39 -2.11327 -0.00502 0.00000 -0.15670 -0.15535 -2.26862 D40 1.43806 -0.00145 0.00000 -0.26410 -0.26532 1.17274 D41 2.75031 -0.00217 0.00000 -0.22724 -0.22670 2.52361 D42 0.99296 -0.00558 0.00000 -0.23508 -0.23460 0.75836 D43 -1.73889 -0.00201 0.00000 -0.34248 -0.34457 -2.08347 Item Value Threshold Converged? Maximum Force 0.038090 0.000450 NO RMS Force 0.006163 0.000300 NO Maximum Displacement 0.378194 0.001800 NO RMS Displacement 0.115050 0.001200 NO Predicted change in Energy=-1.052999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680628 -0.554916 -0.250543 2 1 0 1.870018 -1.557296 0.152423 3 1 0 1.696355 -0.480193 -1.348679 4 6 0 1.651361 0.598870 0.470468 5 1 0 1.529338 0.624849 1.559137 6 1 0 1.883287 1.565534 0.000408 7 6 0 -1.450900 -0.668601 0.118418 8 1 0 -2.382183 -1.132423 0.509844 9 6 0 -1.454074 0.678034 -0.014157 10 1 0 -2.401602 1.200830 0.236119 11 6 0 -0.368714 1.514562 -0.308129 12 1 0 -0.213156 2.386857 0.339331 13 1 0 0.141476 1.500180 -1.274146 14 6 0 -0.377738 -1.569129 -0.040413 15 1 0 -0.047045 -1.952149 -1.007918 16 1 0 -0.132472 -2.154496 0.858014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096822 0.000000 3 H 1.100787 1.855698 0.000000 4 C 1.360858 2.190437 2.115584 0.000000 5 H 2.165566 2.618523 3.115189 1.095794 0.000000 6 H 2.144843 3.126556 2.457636 1.099630 1.854671 7 C 3.155238 3.437940 3.477511 3.369637 3.553943 8 H 4.173505 4.288296 4.529237 4.389580 4.414637 9 C 3.376744 4.009244 3.612151 3.144019 3.373252 10 H 4.470356 5.085372 4.704325 4.104118 4.187412 11 C 2.913050 3.828883 3.053899 2.350619 2.807289 12 H 3.548013 4.464403 3.836089 2.586604 2.762044 13 H 2.764086 3.790926 2.518945 2.477053 3.274120 14 C 2.304268 2.256043 2.683133 3.013048 3.317987 15 H 2.347495 2.275397 2.306993 3.402632 3.964300 16 H 2.659867 2.205555 3.319246 3.303525 3.313299 6 7 8 9 10 6 H 0.000000 7 C 4.015233 0.000000 8 H 5.072745 1.111591 0.000000 9 C 3.453382 1.353150 2.100886 0.000000 10 H 4.306837 2.100586 2.349335 1.110749 0.000000 11 C 2.273611 2.473716 3.424861 1.401500 2.127737 12 H 2.276953 3.304034 4.137522 2.141239 2.491307 13 H 2.159321 3.029606 4.059813 2.193005 2.972836 14 C 3.865231 1.409913 2.123981 2.491772 3.441681 15 H 4.137269 2.210642 2.903175 3.144067 4.127087 16 H 4.317106 2.119703 2.495407 3.245080 4.098039 11 12 13 14 15 11 C 0.000000 12 H 1.097406 0.000000 13 H 1.092561 1.874904 0.000000 14 C 3.095303 3.977576 3.348483 0.000000 15 H 3.551234 4.546388 3.467708 1.091846 0.000000 16 H 3.857161 4.571590 4.240026 1.099992 1.878815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665213 0.593593 0.257835 2 1 0 1.831855 1.602746 -0.138219 3 1 0 1.678635 0.512418 1.355543 4 6 0 1.666500 -0.556038 -0.470368 5 1 0 1.549209 -0.578156 -1.559642 6 1 0 1.919935 -1.519744 -0.005365 7 6 0 -1.466747 0.634029 -0.122587 8 1 0 -2.407486 1.077693 -0.514770 9 6 0 -1.437908 -0.713093 0.001689 10 1 0 -2.371599 -1.257014 -0.255479 11 6 0 -0.333778 -1.525022 0.294725 12 1 0 -0.154790 -2.389253 -0.357478 13 1 0 0.172302 -1.504373 1.262788 14 6 0 -0.416236 1.559165 0.045949 15 1 0 -0.098503 1.944002 1.017069 16 1 0 -0.181817 2.155875 -0.847900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4492211 3.2103599 2.0599204 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 138.9317868944 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000165 -0.003518 -0.012380 Ang= -1.48 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) = 0.177305562007 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0083 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 -0.006942717 0.005775078 0.004994533 2 1 0.003245315 0.002584987 0.004341060 3 1 0.003117767 -0.002521995 -0.000397736 4 6 -0.010697881 -0.003163205 -0.007296896 5 1 0.002258932 -0.001587308 0.000124951 6 1 0.003312813 0.000079523 0.001712646 7 6 0.015892630 -0.048228018 -0.007449377 8 1 0.004238565 0.002468075 0.011783811 9 6 0.013783850 0.045225245 -0.015978881 10 1 0.003429053 0.000133879 0.010772859 11 6 -0.013745884 -0.013718957 0.006246682 12 1 -0.005678567 0.006945514 -0.006799718 13 1 0.005605437 -0.006839516 0.002620981 14 6 -0.017700216 0.015120945 0.001442192 15 1 0.005366029 0.008322789 -0.001659747 16 1 -0.005485125 -0.010597034 -0.004457362 ------------------------------------------------------------------- Cartesian Forces: Max 0.048228018 RMS 0.012254680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032348300 RMS 0.005655437 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06518 -0.00033 0.00359 0.00548 0.00759 Eigenvalues --- 0.01261 0.01797 0.02138 0.02567 0.02875 Eigenvalues --- 0.03086 0.03151 0.03241 0.04313 0.04407 Eigenvalues --- 0.04716 0.05079 0.05182 0.05278 0.06056 Eigenvalues --- 0.06564 0.06580 0.07100 0.08682 0.10291 Eigenvalues --- 0.11844 0.12371 0.13143 0.33742 0.34447 Eigenvalues --- 0.34572 0.34580 0.34640 0.34654 0.36233 Eigenvalues --- 0.36753 0.36761 0.37456 0.49959 0.50733 Eigenvalues --- 0.52176 0.76292 Eigenvectors required to have negative eigenvalues: R4 R7 D33 D2 D36 1 0.48901 0.48124 0.27058 0.26309 0.23567 D43 D40 D8 D3 D32 1 -0.21321 -0.17223 0.16618 0.14638 0.12911 RFO step: Lambda0=2.334037736D-03 Lambda=-2.61042870D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.06799088 RMS(Int)= 0.00297012 Iteration 2 RMS(Cart)= 0.00292472 RMS(Int)= 0.00060633 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00060627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07269 -0.00021 0.00000 0.00179 0.00179 2.07448 R2 2.08019 0.00027 0.00000 0.00282 0.00282 2.08301 R3 2.57165 -0.00753 0.00000 0.01520 0.01512 2.58677 R4 4.35444 -0.00158 0.00000 -0.14956 -0.14916 4.20528 R5 2.07075 -0.00017 0.00000 0.00125 0.00125 2.07200 R6 2.07800 0.00004 0.00000 0.00417 0.00417 2.08217 R7 4.44203 -0.00338 0.00000 -0.19087 -0.19087 4.25115 R8 2.10060 -0.00043 0.00000 -0.00094 -0.00094 2.09966 R9 2.55708 0.03235 0.00000 0.03279 0.03253 2.58961 R10 2.66435 -0.02337 0.00000 -0.02754 -0.02739 2.63696 R11 2.09901 -0.00043 0.00000 -0.00183 -0.00183 2.09718 R12 2.64845 -0.02210 0.00000 -0.02637 -0.02683 2.62162 R13 2.07380 0.00070 0.00000 0.00633 0.00633 2.08013 R14 2.06464 0.00039 0.00000 0.00562 0.00562 2.07026 R15 2.06329 0.00018 0.00000 0.00445 0.00445 2.06774 R16 2.07868 0.00078 0.00000 0.00645 0.00645 2.08513 A1 2.01095 0.00070 0.00000 0.00947 0.00847 2.01942 A2 2.19431 -0.00029 0.00000 -0.00700 -0.00852 2.18579 A3 1.28543 -0.00018 0.00000 0.05916 0.05932 1.34475 A4 2.06156 -0.00092 0.00000 -0.01680 -0.01756 2.04400 A5 1.70481 0.00021 0.00000 0.00314 0.00366 1.70847 A6 1.88141 0.00262 0.00000 0.01434 0.01418 1.89560 A7 2.15181 -0.00011 0.00000 0.00089 0.00018 2.15199 A8 2.11099 -0.00045 0.00000 -0.01593 -0.01679 2.09420 A9 1.74494 0.00097 0.00000 -0.01405 -0.01477 1.73018 A10 2.01234 0.00019 0.00000 0.00373 0.00130 2.01364 A11 1.79686 0.00132 0.00000 0.02728 0.02803 1.82489 A12 1.26318 0.00029 0.00000 0.07152 0.07192 1.33510 A13 2.03508 -0.00038 0.00000 -0.00879 -0.00852 2.02657 A14 1.99418 -0.00044 0.00000 0.00912 0.00947 2.00365 A15 2.24770 0.00058 0.00000 -0.00384 -0.00499 2.24271 A16 2.03569 0.00008 0.00000 -0.00586 -0.00506 2.03063 A17 2.23032 0.00018 0.00000 -0.00792 -0.00968 2.22064 A18 2.01192 -0.00039 0.00000 0.01170 0.01243 2.02435 A19 1.94285 -0.00245 0.00000 -0.03227 -0.03379 1.90907 A20 1.56320 0.00496 0.00000 0.08363 0.08438 1.64758 A21 1.45699 -0.00187 0.00000 0.00050 0.00116 1.45814 A22 2.04931 -0.00066 0.00000 -0.01202 -0.01147 2.03785 A23 2.14033 0.00067 0.00000 0.00357 0.00301 2.14333 A24 2.05548 -0.00015 0.00000 -0.00626 -0.00749 2.04799 A25 1.99224 -0.00296 0.00000 -0.03187 -0.03209 1.96015 A26 1.37254 -0.00144 0.00000 0.00586 0.00577 1.37831 A27 1.68055 0.00460 0.00000 0.06678 0.06743 1.74797 A28 2.15846 0.00160 0.00000 0.00958 0.00967 2.16813 A29 2.00160 -0.00094 0.00000 -0.01251 -0.01240 1.98920 A30 2.05956 -0.00066 0.00000 -0.01212 -0.01302 2.04654 D1 -0.31798 -0.00027 0.00000 -0.10573 -0.10570 -0.42368 D2 2.68115 -0.00356 0.00000 -0.20508 -0.20460 2.47655 D3 -2.28700 -0.00268 0.00000 -0.13013 -0.13015 -2.41715 D4 3.02689 0.00279 0.00000 -0.01864 -0.01899 3.00791 D5 -0.25716 -0.00050 0.00000 -0.11798 -0.11789 -0.37505 D6 1.05788 0.00038 0.00000 -0.04303 -0.04343 1.01444 D7 1.11911 0.00124 0.00000 -0.02344 -0.02371 1.09541 D8 -2.16494 -0.00205 0.00000 -0.12278 -0.12261 -2.28755 D9 -0.84990 -0.00117 0.00000 -0.04783 -0.04815 -0.89806 D10 2.69287 -0.00347 0.00000 -0.03110 -0.03111 2.66175 D11 -1.46132 -0.00242 0.00000 -0.01960 -0.01957 -1.48089 D12 0.58710 -0.00390 0.00000 -0.04314 -0.04256 0.54454 D13 -1.59871 -0.00279 0.00000 -0.02108 -0.02130 -1.62002 D14 0.53028 -0.00174 0.00000 -0.00958 -0.00976 0.52052 D15 2.57871 -0.00323 0.00000 -0.03312 -0.03275 2.54596 D16 0.54578 -0.00276 0.00000 -0.03302 -0.03389 0.51189 D17 2.67478 -0.00171 0.00000 -0.02152 -0.02235 2.65244 D18 -1.55998 -0.00319 0.00000 -0.04507 -0.04533 -1.60531 D19 1.06907 0.00120 0.00000 0.07613 0.07580 1.14487 D20 -3.12970 0.00216 0.00000 0.09326 0.09247 -3.03723 D21 -1.06979 0.00148 0.00000 0.07574 0.07560 -0.99420 D22 -1.16071 0.00038 0.00000 0.07022 0.07080 -1.08991 D23 0.92371 0.00134 0.00000 0.08736 0.08746 1.01117 D24 2.98361 0.00066 0.00000 0.06984 0.07059 3.05421 D25 -3.12891 0.00047 0.00000 0.06475 0.06436 -3.06454 D26 -1.04449 0.00143 0.00000 0.08188 0.08103 -0.96346 D27 1.01542 0.00075 0.00000 0.06437 0.06416 1.07957 D28 -0.04626 -0.00031 0.00000 -0.00536 -0.00558 -0.05184 D29 2.97938 -0.00188 0.00000 -0.02743 -0.02772 2.95165 D30 -3.06035 0.00214 0.00000 0.02991 0.02965 -3.03070 D31 -0.03471 0.00057 0.00000 0.00784 0.00750 -0.02721 D32 -2.84698 0.00524 0.00000 0.08634 0.08586 -2.76112 D33 1.82610 0.00837 0.00000 0.09602 0.09614 1.92224 D34 -0.93124 0.00857 0.00000 0.14269 0.14257 -0.78867 D35 0.16958 0.00284 0.00000 0.05069 0.04995 0.21953 D36 -1.44052 0.00597 0.00000 0.06037 0.06022 -1.38030 D37 2.08532 0.00617 0.00000 0.10704 0.10666 2.19198 D38 -0.50336 -0.00232 0.00000 -0.08367 -0.08352 -0.58688 D39 -2.26862 -0.00662 0.00000 -0.16119 -0.16085 -2.42947 D40 1.17274 -0.00607 0.00000 -0.10350 -0.10376 1.06899 D41 2.52361 -0.00385 0.00000 -0.10646 -0.10658 2.41704 D42 0.75836 -0.00815 0.00000 -0.18398 -0.18391 0.57445 D43 -2.08347 -0.00760 0.00000 -0.12629 -0.12681 -2.21028 Item Value Threshold Converged? Maximum Force 0.032348 0.000450 NO RMS Force 0.005655 0.000300 NO Maximum Displacement 0.244972 0.001800 NO RMS Displacement 0.068749 0.001200 NO Predicted change in Energy=-1.502581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606846 -0.543662 -0.240314 2 1 0 1.880271 -1.533437 0.147863 3 1 0 1.627250 -0.438010 -1.337331 4 6 0 1.562155 0.608983 0.496702 5 1 0 1.416713 0.623411 1.583372 6 1 0 1.897196 1.560026 0.052514 7 6 0 -1.409602 -0.677227 0.133851 8 1 0 -2.318136 -1.121364 0.594104 9 6 0 -1.405383 0.686807 0.002337 10 1 0 -2.328258 1.215083 0.319884 11 6 0 -0.329823 1.493880 -0.338842 12 1 0 -0.228624 2.442843 0.209697 13 1 0 0.197980 1.406565 -1.294875 14 6 0 -0.358829 -1.572706 -0.069108 15 1 0 -0.026370 -1.918724 -1.052477 16 1 0 -0.158807 -2.231955 0.792799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097769 0.000000 3 H 1.102282 1.862735 0.000000 4 C 1.368861 2.193821 2.112844 0.000000 5 H 2.173485 2.632027 3.114714 1.096454 0.000000 6 H 2.143725 3.094979 2.448814 1.101834 1.857858 7 C 3.042499 3.399494 3.382909 3.258425 3.432321 8 H 4.054069 4.242117 4.445614 4.249734 4.239338 9 C 3.262891 3.968146 3.500970 3.009441 3.235415 10 H 4.346499 5.029480 4.596207 3.941311 3.996408 11 C 2.812823 3.779689 2.925630 2.249613 2.739162 12 H 3.534215 4.501341 3.759904 2.579206 2.811485 13 H 2.626859 3.681740 2.333896 2.388903 3.222257 14 C 2.225337 2.249931 2.615422 2.961433 3.272028 15 H 2.284250 2.285725 2.237881 3.363431 3.936068 16 H 2.652392 2.249824 3.308427 3.334712 3.355649 6 7 8 9 10 6 H 0.000000 7 C 3.993348 0.000000 8 H 5.025156 1.111092 0.000000 9 C 3.416439 1.370365 2.110163 0.000000 10 H 4.247933 2.111723 2.352506 1.109779 0.000000 11 C 2.262111 2.470438 3.415155 1.387300 2.122591 12 H 2.307202 3.336959 4.149386 2.124011 2.434748 13 H 2.174015 2.994623 4.036027 2.184396 3.004329 14 C 3.862441 1.395421 2.117178 2.491140 3.435365 15 H 4.125871 2.204999 2.932440 3.130990 4.123446 16 H 4.376561 2.101400 2.436307 3.270772 4.100273 11 12 13 14 15 11 C 0.000000 12 H 1.100758 0.000000 13 H 1.095536 1.876060 0.000000 14 C 3.078563 4.027322 3.269342 0.000000 15 H 3.499603 4.545025 3.341651 1.094199 0.000000 16 H 3.897654 4.711541 4.210048 1.103405 1.876352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571125 0.641624 0.239385 2 1 0 1.781660 1.648229 -0.144698 3 1 0 1.599524 0.532689 1.335903 4 6 0 1.597584 -0.508347 -0.502670 5 1 0 1.451908 -0.527115 -1.589242 6 1 0 1.991978 -1.438516 -0.063034 7 6 0 -1.448261 0.588047 -0.131073 8 1 0 -2.383372 0.976536 -0.588422 9 6 0 -1.358644 -0.773615 -0.005591 10 1 0 -2.247118 -1.357146 -0.324516 11 6 0 -0.234309 -1.513371 0.330909 12 1 0 -0.074726 -2.451763 -0.221921 13 1 0 0.288255 -1.397398 1.286773 14 6 0 -0.455233 1.546552 0.074756 15 1 0 -0.143760 1.908393 1.059300 16 1 0 -0.297922 2.220750 -0.784437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4333075 3.4336204 2.1592796 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 139.9717401002 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.000993 -0.004285 -0.018823 Ang= 2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.163602411617 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0077 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 -0.008706422 -0.002721943 0.004528791 2 1 0.002843692 0.002566061 0.003979831 3 1 0.004254025 -0.003269334 -0.000111368 4 6 -0.010762253 0.005112057 -0.005340694 5 1 0.001974947 -0.001935850 -0.000521460 6 1 0.002461892 0.000155978 0.002699782 7 6 0.002441686 -0.015803392 -0.003763249 8 1 0.003708100 0.002382167 0.008763701 9 6 0.000329930 0.013048064 -0.007833739 10 1 0.002879372 -0.000486817 0.007715814 11 6 0.002017727 -0.004368104 0.004467183 12 1 -0.002915878 0.004218316 -0.007235661 13 1 0.001790130 -0.003167314 0.001319307 14 6 -0.000663144 0.007626735 -0.001269721 15 1 0.001505225 0.005205714 -0.001480171 16 1 -0.003159029 -0.008562337 -0.005918348 ------------------------------------------------------------------- Cartesian Forces: Max 0.015803392 RMS 0.005337609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010283974 RMS 0.002689400 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 --- -0.06659 0.00088 0.00271 0.00545 0.00747 Eigenvalues --- 0.01592 0.01793 0.02120 0.02615 0.02934 Eigenvalues --- 0.03128 0.03167 0.03319 0.04326 0.04411 Eigenvalues --- 0.04738 0.05100 0.05185 0.05318 0.06113 Eigenvalues --- 0.06577 0.06627 0.07152 0.08786 0.10282 Eigenvalues --- 0.11782 0.12375 0.13070 0.33754 0.34427 Eigenvalues --- 0.34571 0.34581 0.34640 0.34655 0.36243 Eigenvalues --- 0.36757 0.36798 0.37457 0.50241 0.50564 Eigenvalues --- 0.52402 0.76328 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D33 D36 1 0.49755 0.49026 0.27804 0.26199 0.23124 D43 D8 D40 D3 D5 1 -0.20208 0.17677 -0.16374 0.15836 0.12314 RFO step: Lambda0=8.811755308D-05 Lambda=-1.96966078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.09417136 RMS(Int)= 0.00494632 Iteration 2 RMS(Cart)= 0.00555704 RMS(Int)= 0.00151935 Iteration 3 RMS(Cart)= 0.00001472 RMS(Int)= 0.00151928 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07448 -0.00020 0.00000 0.00190 0.00190 2.07638 R2 2.08301 -0.00012 0.00000 0.00245 0.00245 2.08546 R3 2.58677 -0.00027 0.00000 0.01984 0.02040 2.60717 R4 4.20528 -0.00386 0.00000 -0.15512 -0.15529 4.04998 R5 2.07200 -0.00080 0.00000 -0.00081 -0.00081 2.07119 R6 2.08217 -0.00021 0.00000 0.00181 0.00181 2.08398 R7 4.25115 -0.00383 0.00000 -0.14988 -0.15048 4.10067 R8 2.09966 -0.00035 0.00000 0.00100 0.00100 2.10065 R9 2.58961 0.01028 0.00000 0.02031 0.02061 2.61023 R10 2.63696 -0.00568 0.00000 -0.01508 -0.01531 2.62165 R11 2.09718 -0.00042 0.00000 -0.00157 -0.00157 2.09561 R12 2.62162 -0.00404 0.00000 -0.01102 -0.01042 2.61119 R13 2.08013 -0.00024 0.00000 0.00308 0.00308 2.08321 R14 2.07026 -0.00004 0.00000 0.00317 0.00317 2.07343 R15 2.06774 0.00014 0.00000 0.00391 0.00391 2.07164 R16 2.08513 -0.00008 0.00000 0.00573 0.00573 2.09086 A1 2.01942 0.00031 0.00000 0.00162 -0.00072 2.01870 A2 2.18579 0.00008 0.00000 -0.01205 -0.01578 2.17001 A3 1.34475 0.00020 0.00000 0.06337 0.06559 1.41034 A4 2.04400 -0.00113 0.00000 -0.01915 -0.01976 2.02424 A5 1.70847 0.00090 0.00000 0.01394 0.01377 1.72224 A6 1.89560 0.00168 0.00000 0.02951 0.02837 1.92397 A7 2.15199 -0.00071 0.00000 -0.01195 -0.01246 2.13953 A8 2.09420 0.00020 0.00000 -0.00066 -0.00369 2.09051 A9 1.73018 0.00145 0.00000 0.02532 0.02396 1.75413 A10 2.01364 -0.00007 0.00000 -0.01000 -0.01190 2.00175 A11 1.82489 0.00092 0.00000 0.00470 0.00440 1.82929 A12 1.33510 0.00015 0.00000 0.07079 0.07266 1.40776 A13 2.02657 -0.00102 0.00000 -0.01618 -0.01448 2.01209 A14 2.00365 -0.00035 0.00000 0.00007 0.00157 2.00522 A15 2.24271 0.00114 0.00000 0.01099 0.00710 2.24981 A16 2.03063 -0.00051 0.00000 -0.00776 -0.00659 2.02404 A17 2.22064 0.00044 0.00000 -0.00533 -0.00818 2.21245 A18 2.02435 -0.00005 0.00000 0.01043 0.01180 2.03615 A19 1.90907 -0.00353 0.00000 -0.07263 -0.07606 1.83301 A20 1.64758 0.00331 0.00000 0.07482 0.07716 1.72474 A21 1.45814 0.00164 0.00000 0.06366 0.06437 1.52251 A22 2.03785 0.00045 0.00000 0.00033 0.00181 2.03966 A23 2.14333 -0.00010 0.00000 0.00267 0.00410 2.14743 A24 2.04799 -0.00085 0.00000 -0.02611 -0.03051 2.01748 A25 1.96015 -0.00257 0.00000 -0.03856 -0.04229 1.91786 A26 1.37831 0.00122 0.00000 0.05437 0.05609 1.43440 A27 1.74797 0.00266 0.00000 0.05426 0.05554 1.80351 A28 2.16813 0.00109 0.00000 0.01730 0.01717 2.18530 A29 1.98920 -0.00047 0.00000 -0.01313 -0.01162 1.97758 A30 2.04654 -0.00113 0.00000 -0.03386 -0.03684 2.00970 D1 -0.42368 -0.00029 0.00000 -0.06436 -0.06418 -0.48786 D2 2.47655 -0.00328 0.00000 -0.18075 -0.17987 2.29668 D3 -2.41715 -0.00229 0.00000 -0.08484 -0.08276 -2.49991 D4 3.00791 0.00276 0.00000 0.05889 0.05807 3.06598 D5 -0.37505 -0.00023 0.00000 -0.05750 -0.05762 -0.43267 D6 1.01444 0.00076 0.00000 0.03841 0.03949 1.05393 D7 1.09541 0.00114 0.00000 0.03227 0.03311 1.12852 D8 -2.28755 -0.00185 0.00000 -0.08412 -0.08258 -2.37013 D9 -0.89806 -0.00086 0.00000 0.01179 0.01453 -0.88353 D10 2.66175 -0.00396 0.00000 -0.15800 -0.15694 2.50481 D11 -1.48089 -0.00242 0.00000 -0.12079 -0.12113 -1.60202 D12 0.54454 -0.00380 0.00000 -0.15684 -0.15519 0.38935 D13 -1.62002 -0.00381 0.00000 -0.15601 -0.15512 -1.77513 D14 0.52052 -0.00227 0.00000 -0.11880 -0.11931 0.40121 D15 2.54596 -0.00364 0.00000 -0.15484 -0.15337 2.39259 D16 0.51189 -0.00400 0.00000 -0.15962 -0.15935 0.35254 D17 2.65244 -0.00247 0.00000 -0.12241 -0.12354 2.52889 D18 -1.60531 -0.00384 0.00000 -0.15846 -0.15760 -1.76292 D19 1.14487 0.00095 0.00000 0.06043 0.06004 1.20491 D20 -3.03723 0.00191 0.00000 0.07322 0.07089 -2.96635 D21 -0.99420 0.00081 0.00000 0.04218 0.04332 -0.95088 D22 -1.08991 0.00071 0.00000 0.06025 0.06088 -1.02903 D23 1.01117 0.00166 0.00000 0.07304 0.07173 1.08290 D24 3.05421 0.00057 0.00000 0.04201 0.04416 3.09837 D25 -3.06454 0.00090 0.00000 0.05868 0.05929 -3.00525 D26 -0.96346 0.00185 0.00000 0.07146 0.07014 -0.89332 D27 1.07957 0.00076 0.00000 0.04043 0.04258 1.12215 D28 -0.05184 -0.00038 0.00000 -0.01012 -0.00953 -0.06136 D29 2.95165 -0.00151 0.00000 -0.03346 -0.03316 2.91849 D30 -3.03070 0.00151 0.00000 0.03055 0.03125 -2.99945 D31 -0.02721 0.00037 0.00000 0.00722 0.00761 -0.01959 D32 -2.76112 0.00518 0.00000 0.17405 0.17403 -2.58709 D33 1.92224 0.00492 0.00000 0.12351 0.12471 2.04695 D34 -0.78867 0.00656 0.00000 0.20901 0.20898 -0.57968 D35 0.21953 0.00326 0.00000 0.13253 0.13214 0.35166 D36 -1.38030 0.00300 0.00000 0.08199 0.08281 -1.29749 D37 2.19198 0.00464 0.00000 0.16749 0.16709 2.35906 D38 -0.58688 -0.00280 0.00000 -0.12214 -0.12041 -0.70730 D39 -2.42947 -0.00490 0.00000 -0.16911 -0.16793 -2.59741 D40 1.06899 -0.00318 0.00000 -0.09015 -0.09029 0.97870 D41 2.41704 -0.00396 0.00000 -0.14664 -0.14546 2.27158 D42 0.57445 -0.00606 0.00000 -0.19361 -0.19298 0.38147 D43 -2.21028 -0.00434 0.00000 -0.11464 -0.11533 -2.32561 Item Value Threshold Converged? Maximum Force 0.010284 0.000450 NO RMS Force 0.002689 0.000300 NO Maximum Displacement 0.307394 0.001800 NO RMS Displacement 0.095781 0.001200 NO Predicted change in Energy=-1.590144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544884 -0.559351 -0.187997 2 1 0 1.869392 -1.514516 0.247499 3 1 0 1.661088 -0.468743 -1.281692 4 6 0 1.463569 0.627054 0.511491 5 1 0 1.277992 0.664277 1.591051 6 1 0 1.907191 1.543776 0.088439 7 6 0 -1.354775 -0.676986 0.156318 8 1 0 -2.207014 -1.107365 0.725667 9 6 0 -1.355743 0.699687 0.043673 10 1 0 -2.232536 1.221802 0.477726 11 6 0 -0.310931 1.495006 -0.386631 12 1 0 -0.242889 2.506001 0.047559 13 1 0 0.180861 1.362455 -1.358455 14 6 0 -0.341755 -1.575221 -0.146361 15 1 0 -0.037488 -1.867303 -1.158245 16 1 0 -0.197267 -2.350061 0.630133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098773 0.000000 3 H 1.103577 1.864258 0.000000 4 C 1.379657 2.195611 2.110756 0.000000 5 H 2.175663 2.627170 3.111776 1.096027 0.000000 6 H 2.151936 3.062659 2.447051 1.102793 1.851285 7 C 2.922399 3.332420 3.347636 3.125657 3.284647 8 H 3.900236 4.124500 4.404491 4.065373 4.004106 9 C 3.170566 3.917363 3.496154 2.858785 3.054864 10 H 4.229018 4.936218 4.594976 3.743803 3.724800 11 C 2.775588 3.770033 2.923406 2.169980 2.669460 12 H 3.556403 4.546016 3.773743 2.580246 2.843835 13 H 2.631324 3.702321 2.355896 2.383873 3.223466 14 C 2.143160 2.246772 2.554340 2.922667 3.264588 15 H 2.270687 2.395155 2.203717 3.356041 3.962072 16 H 2.628891 2.261774 3.263115 3.411110 3.490843 6 7 8 9 10 6 H 0.000000 7 C 3.946747 0.000000 8 H 4.935716 1.111619 0.000000 9 C 3.370642 1.381274 2.110738 0.000000 10 H 4.170437 2.116403 2.342466 1.108951 0.000000 11 C 2.268950 2.470213 3.406563 1.381784 2.124693 12 H 2.355926 3.373355 4.168217 2.121610 2.406846 13 H 2.259777 2.968507 4.018149 2.183204 3.035759 14 C 3.852406 1.387318 2.111519 2.497897 3.433347 15 H 4.119643 2.209112 2.972116 3.125995 4.127615 16 H 4.459164 2.088902 2.364848 3.314660 4.113849 11 12 13 14 15 11 C 0.000000 12 H 1.102389 0.000000 13 H 1.097211 1.861219 0.000000 14 C 3.079768 4.087022 3.220596 0.000000 15 H 3.460532 4.541139 3.243315 1.096266 0.000000 16 H 3.978853 4.891096 4.228503 1.106435 1.859269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503053 0.674826 0.176695 2 1 0 1.753299 1.649869 -0.263726 3 1 0 1.631331 0.597182 1.270038 4 6 0 1.506671 -0.516932 -0.518397 5 1 0 1.318802 -0.571874 -1.596804 6 1 0 2.019486 -1.396517 -0.094719 7 6 0 -1.399058 0.575046 -0.152257 8 1 0 -2.283902 0.938686 -0.718396 9 6 0 -1.296956 -0.797452 -0.035038 10 1 0 -2.134679 -1.384984 -0.462587 11 6 0 -0.193626 -1.511201 0.392225 12 1 0 -0.052755 -2.515934 -0.038968 13 1 0 0.291950 -1.338805 1.360919 14 6 0 -0.454166 1.547303 0.141933 15 1 0 -0.167261 1.864978 1.151174 16 1 0 -0.371776 2.327858 -0.637904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3445886 3.6819425 2.2513411 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 140.7659045186 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003188 -0.004756 -0.005751 Ang= 0.93 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) = 0.147558505960 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0069 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 -0.013660536 -0.013525969 0.001115274 2 1 0.003367258 0.002700937 0.003719605 3 1 0.003352937 -0.003688015 0.000304376 4 6 -0.015881969 0.016550594 -0.005938734 5 1 0.000211888 -0.002058411 0.000197704 6 1 0.002719000 -0.000446885 0.001803779 7 6 -0.009517818 0.011018668 0.002366333 8 1 0.002477814 0.001654893 0.004016709 9 6 -0.009587430 -0.012430411 0.000805051 10 1 0.002222937 -0.000463660 0.003974327 11 6 0.019433090 -0.000887044 0.004684795 12 1 -0.001189216 0.001702753 -0.004755971 13 1 0.000181969 -0.002534614 -0.000133788 14 6 0.018166373 0.003484408 -0.004365613 15 1 -0.002173893 0.003804076 -0.002348910 16 1 -0.000122406 -0.004881321 -0.005444937 ------------------------------------------------------------------- Cartesian Forces: Max 0.019433090 RMS 0.007054342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012474549 RMS 0.003051262 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07158 0.00171 0.00200 0.00639 0.00727 Eigenvalues --- 0.01612 0.01789 0.02093 0.02617 0.02945 Eigenvalues --- 0.03143 0.03163 0.03321 0.04324 0.04441 Eigenvalues --- 0.04739 0.05118 0.05193 0.05356 0.06144 Eigenvalues --- 0.06579 0.06667 0.07230 0.08794 0.10260 Eigenvalues --- 0.11695 0.12344 0.12907 0.33754 0.34379 Eigenvalues --- 0.34568 0.34581 0.34641 0.34656 0.36233 Eigenvalues --- 0.36752 0.36801 0.37457 0.50091 0.50228 Eigenvalues --- 0.52403 0.76160 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D33 D36 1 0.52395 0.52233 0.30972 0.22131 0.20147 D8 D3 D43 D40 D1 1 0.18697 0.17179 -0.16445 -0.13431 0.13264 RFO step: Lambda0=3.603876113D-03 Lambda=-1.60111078D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10907736 RMS(Int)= 0.00665751 Iteration 2 RMS(Cart)= 0.00854235 RMS(Int)= 0.00192127 Iteration 3 RMS(Cart)= 0.00004084 RMS(Int)= 0.00192092 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00192092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07638 0.00012 0.00000 -0.00263 -0.00263 2.07375 R2 2.08546 -0.00025 0.00000 0.00026 0.00026 2.08572 R3 2.60717 0.00664 0.00000 -0.00020 -0.00019 2.60698 R4 4.04998 -0.01104 0.00000 0.06907 0.06840 4.11838 R5 2.07119 0.00009 0.00000 -0.00002 -0.00002 2.07117 R6 2.08398 0.00003 0.00000 0.00157 0.00157 2.08555 R7 4.10067 -0.01247 0.00000 -0.05221 -0.05166 4.04901 R8 2.10065 -0.00048 0.00000 -0.00201 -0.00201 2.09864 R9 2.61023 -0.00882 0.00000 0.00672 0.00681 2.61704 R10 2.62165 0.00930 0.00000 -0.00243 -0.00289 2.61877 R11 2.09561 -0.00042 0.00000 -0.00306 -0.00306 2.09255 R12 2.61119 0.00911 0.00000 0.00267 0.00326 2.61445 R13 2.08321 -0.00039 0.00000 -0.00111 -0.00111 2.08210 R14 2.07343 0.00051 0.00000 0.00216 0.00216 2.07559 R15 2.07164 0.00055 0.00000 -0.00023 -0.00023 2.07141 R16 2.09086 -0.00042 0.00000 -0.00190 -0.00190 2.08895 A1 2.01870 0.00002 0.00000 -0.00128 -0.00149 2.01720 A2 2.17001 0.00012 0.00000 0.01049 0.01001 2.18002 A3 1.41034 0.00125 0.00000 0.00963 0.01308 1.42343 A4 2.02424 -0.00109 0.00000 -0.00880 -0.00769 2.01655 A5 1.72224 0.00064 0.00000 -0.01944 -0.01869 1.70355 A6 1.92397 0.00064 0.00000 0.00921 0.00387 1.92784 A7 2.13953 -0.00030 0.00000 0.00599 0.00623 2.14576 A8 2.09051 -0.00072 0.00000 -0.01528 -0.01504 2.07547 A9 1.75413 0.00047 0.00000 0.00948 0.00648 1.76061 A10 2.00175 0.00036 0.00000 0.00521 0.00492 2.00667 A11 1.82929 0.00063 0.00000 -0.00539 -0.00523 1.82406 A12 1.40776 0.00082 0.00000 0.00513 0.00776 1.41552 A13 2.01209 -0.00009 0.00000 -0.00222 0.00065 2.01274 A14 2.00522 0.00106 0.00000 0.01419 0.01748 2.02270 A15 2.24981 -0.00110 0.00000 -0.01588 -0.02253 2.22728 A16 2.02404 0.00048 0.00000 0.00705 0.00966 2.03370 A17 2.21245 -0.00095 0.00000 -0.01966 -0.02527 2.18718 A18 2.03615 0.00040 0.00000 0.00906 0.01153 2.04768 A19 1.83301 -0.00091 0.00000 -0.04765 -0.05302 1.77999 A20 1.72474 0.00064 0.00000 0.02299 0.02526 1.74999 A21 1.52251 0.00170 0.00000 0.00818 0.01014 1.53265 A22 2.03966 0.00041 0.00000 0.00479 0.00614 2.04580 A23 2.14743 -0.00060 0.00000 0.00833 0.00793 2.15536 A24 2.01748 -0.00041 0.00000 -0.00522 -0.00574 2.01174 A25 1.91786 -0.00013 0.00000 -0.03696 -0.04392 1.87394 A26 1.43440 0.00183 0.00000 0.01050 0.01274 1.44715 A27 1.80351 -0.00005 0.00000 -0.01296 -0.00942 1.79410 A28 2.18530 -0.00006 0.00000 0.01966 0.01926 2.20456 A29 1.97758 -0.00019 0.00000 0.01069 0.01154 1.98913 A30 2.00970 -0.00059 0.00000 -0.01072 -0.01122 1.99848 D1 -0.48786 -0.00114 0.00000 0.04589 0.04601 -0.44186 D2 2.29668 -0.00330 0.00000 0.03313 0.03405 2.33072 D3 -2.49991 -0.00218 0.00000 0.04228 0.04440 -2.45551 D4 3.06598 0.00155 0.00000 0.04542 0.04441 3.11039 D5 -0.43267 -0.00060 0.00000 0.03266 0.03245 -0.40022 D6 1.05393 0.00052 0.00000 0.04181 0.04280 1.09673 D7 1.12852 0.00095 0.00000 0.06882 0.06967 1.19818 D8 -2.37013 -0.00120 0.00000 0.05607 0.05771 -2.31242 D9 -0.88353 -0.00008 0.00000 0.06521 0.06806 -0.81547 D10 2.50481 -0.00375 0.00000 -0.19924 -0.19834 2.30648 D11 -1.60202 -0.00319 0.00000 -0.17774 -0.17731 -1.77933 D12 0.38935 -0.00343 0.00000 -0.18611 -0.18596 0.20339 D13 -1.77513 -0.00368 0.00000 -0.19754 -0.19677 -1.97190 D14 0.40121 -0.00313 0.00000 -0.17604 -0.17574 0.22547 D15 2.39259 -0.00336 0.00000 -0.18441 -0.18440 2.20819 D16 0.35254 -0.00433 0.00000 -0.21410 -0.21374 0.13880 D17 2.52889 -0.00377 0.00000 -0.19260 -0.19272 2.33618 D18 -1.76292 -0.00401 0.00000 -0.20097 -0.20137 -1.96429 D19 1.20491 0.00113 0.00000 0.09581 0.09478 1.29969 D20 -2.96635 0.00152 0.00000 0.09407 0.09302 -2.87333 D21 -0.95088 0.00137 0.00000 0.09047 0.08967 -0.86120 D22 -1.02903 0.00097 0.00000 0.08690 0.08699 -0.94205 D23 1.08290 0.00136 0.00000 0.08515 0.08522 1.16812 D24 3.09837 0.00121 0.00000 0.08156 0.08188 -3.10294 D25 -3.00525 0.00045 0.00000 0.08003 0.07990 -2.92535 D26 -0.89332 0.00085 0.00000 0.07828 0.07814 -0.81518 D27 1.12215 0.00070 0.00000 0.07469 0.07479 1.19694 D28 -0.06136 -0.00066 0.00000 -0.00759 -0.00815 -0.06952 D29 2.91849 -0.00120 0.00000 -0.03343 -0.03503 2.88346 D30 -2.99945 0.00002 0.00000 0.01500 0.01505 -2.98440 D31 -0.01959 -0.00052 0.00000 -0.01085 -0.01183 -0.03142 D32 -2.58709 0.00337 0.00000 0.21657 0.21465 -2.37243 D33 2.04695 0.00112 0.00000 0.22198 0.22345 2.27040 D34 -0.57968 0.00311 0.00000 0.18307 0.18192 -0.39776 D35 0.35166 0.00258 0.00000 0.19249 0.18968 0.54134 D36 -1.29749 0.00033 0.00000 0.19790 0.19848 -1.09900 D37 2.35906 0.00232 0.00000 0.15899 0.15695 2.51601 D38 -0.70730 -0.00284 0.00000 -0.15384 -0.15255 -0.85984 D39 -2.59741 -0.00322 0.00000 -0.15412 -0.15272 -2.75012 D40 0.97870 -0.00155 0.00000 -0.17349 -0.17387 0.80483 D41 2.27158 -0.00338 0.00000 -0.18003 -0.17980 2.09178 D42 0.38147 -0.00376 0.00000 -0.18031 -0.17997 0.20150 D43 -2.32561 -0.00209 0.00000 -0.19967 -0.20113 -2.52674 Item Value Threshold Converged? Maximum Force 0.012475 0.000450 NO RMS Force 0.003051 0.000300 NO Maximum Displacement 0.422957 0.001800 NO RMS Displacement 0.112372 0.001200 NO Predicted change in Energy=-1.254038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548125 -0.553871 -0.114462 2 1 0 1.830058 -1.499380 0.365921 3 1 0 1.755142 -0.488921 -1.196639 4 6 0 1.412308 0.653679 0.538648 5 1 0 1.177585 0.730661 1.606463 6 1 0 1.872500 1.554143 0.096635 7 6 0 -1.343259 -0.680764 0.196891 8 1 0 -2.108921 -1.102367 0.881976 9 6 0 -1.333521 0.700520 0.097669 10 1 0 -2.125406 1.241622 0.651120 11 6 0 -0.311525 1.455901 -0.449153 12 1 0 -0.242786 2.510742 -0.138425 13 1 0 0.175758 1.215705 -1.403742 14 6 0 -0.376382 -1.567621 -0.249259 15 1 0 -0.068601 -1.722924 -1.289780 16 1 0 -0.236498 -2.446613 0.406314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097379 0.000000 3 H 1.103713 1.862319 0.000000 4 C 1.379557 2.200003 2.105776 0.000000 5 H 2.179199 2.633961 3.111002 1.096016 0.000000 6 H 2.143247 3.065668 2.420835 1.103625 1.854888 7 C 2.910866 3.281561 3.402767 3.080696 3.214602 8 H 3.829846 3.992429 4.430343 3.949763 3.832231 9 C 3.149980 3.862609 3.553849 2.781408 2.929679 10 H 4.159896 4.820801 4.633319 3.588000 3.476134 11 C 2.758532 3.739574 2.934652 2.142641 2.639883 12 H 3.549619 4.542260 3.756264 2.578071 2.868933 13 H 2.583996 3.638695 2.333044 2.370192 3.209402 14 C 2.179354 2.291610 2.569926 2.958781 3.337756 15 H 2.315569 2.529075 2.203969 3.344321 3.995157 16 H 2.653028 2.273661 3.220039 3.513956 3.679003 6 7 8 9 10 6 H 0.000000 7 C 3.917393 0.000000 8 H 4.850312 1.110553 0.000000 9 C 3.317717 1.384877 2.113477 0.000000 10 H 4.048256 2.124534 2.355388 1.107331 0.000000 11 C 2.253331 2.459103 3.398128 1.383507 2.132295 12 H 2.333403 3.392520 4.192641 2.126581 2.403811 13 H 2.290110 2.909645 3.977150 2.190337 3.085204 14 C 3.862968 1.385791 2.120812 2.486149 3.429521 15 H 4.053293 2.218342 3.043767 3.065634 4.097080 16 H 4.533192 2.094517 2.353554 3.347113 4.151021 11 12 13 14 15 11 C 0.000000 12 H 1.101801 0.000000 13 H 1.098353 1.858313 0.000000 14 C 3.030817 4.082056 3.063429 0.000000 15 H 3.297058 4.390887 2.950973 1.096144 0.000000 16 H 3.995882 4.987199 4.105951 1.105427 1.851661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443057 0.807934 0.098177 2 1 0 1.562657 1.777999 -0.400733 3 1 0 1.660539 0.798576 1.180210 4 6 0 1.508459 -0.417400 -0.532264 5 1 0 1.287300 -0.552310 -1.597223 6 1 0 2.113060 -1.220382 -0.076562 7 6 0 -1.429877 0.446470 -0.199706 8 1 0 -2.256611 0.722002 -0.888126 9 6 0 -1.190280 -0.911866 -0.075600 10 1 0 -1.882427 -1.587363 -0.614876 11 6 0 -0.055590 -1.476440 0.479219 12 1 0 0.186921 -2.510798 0.187229 13 1 0 0.387195 -1.140743 1.426651 14 6 0 -0.622942 1.489935 0.225090 15 1 0 -0.342835 1.713698 1.260948 16 1 0 -0.632760 2.367523 -0.447005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3344867 3.7171009 2.3031162 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 141.0583848514 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998932 0.006808 -0.002171 -0.045640 Ang= 5.30 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) = 0.135788179529 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0064 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 -0.003869408 -0.001812532 0.002579999 2 1 -0.001114044 0.002085181 0.003796948 3 1 0.002678822 -0.004495096 0.000525491 4 6 -0.003401119 0.003697832 -0.006833693 5 1 -0.000182237 -0.002058964 -0.000048690 6 1 0.001189958 0.000523960 0.002166094 7 6 0.000756036 -0.004055506 0.001944510 8 1 0.002609626 0.000881950 0.002263074 9 6 0.000270773 0.002740324 -0.003392764 10 1 0.001793660 -0.000540483 0.001963571 11 6 -0.000297719 -0.001837643 0.003759372 12 1 -0.000388328 0.000862861 -0.003563074 13 1 -0.000997892 -0.002383988 0.000348785 14 6 0.001391792 0.003418789 0.000374652 15 1 -0.000332234 0.006664745 -0.000558903 16 1 -0.000107687 -0.003691431 -0.005325372 ------------------------------------------------------------------- Cartesian Forces: Max 0.006833693 RMS 0.002714695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004899455 RMS 0.001562466 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07108 0.00085 0.00295 0.00589 0.00739 Eigenvalues --- 0.01768 0.01784 0.02101 0.02616 0.02934 Eigenvalues --- 0.03132 0.03145 0.03305 0.04328 0.04445 Eigenvalues --- 0.04720 0.05111 0.05190 0.05349 0.06130 Eigenvalues --- 0.06553 0.06658 0.07206 0.08531 0.10068 Eigenvalues --- 0.11582 0.12286 0.12658 0.33749 0.34294 Eigenvalues --- 0.34565 0.34580 0.34640 0.34656 0.36214 Eigenvalues --- 0.36741 0.36798 0.37457 0.49510 0.49926 Eigenvalues --- 0.52374 0.75834 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D36 1 0.53238 0.51705 0.31062 0.22056 0.20266 D8 D3 D43 D1 D40 1 0.18347 0.17344 -0.16092 0.13326 -0.13303 RFO step: Lambda0=6.069663488D-05 Lambda=-1.24752167D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10342405 RMS(Int)= 0.01400882 Iteration 2 RMS(Cart)= 0.01392403 RMS(Int)= 0.00197862 Iteration 3 RMS(Cart)= 0.00015626 RMS(Int)= 0.00197318 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00197318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 -0.00042 0.00000 0.00092 0.00092 2.07467 R2 2.08572 -0.00028 0.00000 0.00026 0.00026 2.08597 R3 2.60698 -0.00136 0.00000 0.00191 0.00280 2.60979 R4 4.11838 -0.00490 0.00000 -0.11643 -0.11681 4.00157 R5 2.07117 -0.00015 0.00000 0.00247 0.00247 2.07364 R6 2.08555 0.00006 0.00000 -0.00194 -0.00194 2.08361 R7 4.04901 -0.00143 0.00000 0.00089 0.00028 4.04928 R8 2.09864 -0.00074 0.00000 -0.00369 -0.00369 2.09495 R9 2.61704 0.00045 0.00000 0.01087 0.01116 2.62820 R10 2.61877 -0.00285 0.00000 -0.01678 -0.01812 2.60065 R11 2.09255 -0.00057 0.00000 -0.00317 -0.00317 2.08938 R12 2.61445 -0.00295 0.00000 -0.01491 -0.01323 2.60122 R13 2.08210 -0.00020 0.00000 -0.00258 -0.00258 2.07952 R14 2.07559 -0.00022 0.00000 0.00197 0.00197 2.07756 R15 2.07141 -0.00051 0.00000 0.00300 0.00300 2.07442 R16 2.08895 -0.00024 0.00000 -0.00098 -0.00098 2.08798 A1 2.01720 -0.00023 0.00000 -0.01006 -0.01035 2.00685 A2 2.18002 0.00000 0.00000 -0.01333 -0.01461 2.16541 A3 1.42343 0.00022 0.00000 0.02972 0.03354 1.45697 A4 2.01655 0.00011 0.00000 0.01031 0.01171 2.02826 A5 1.70355 -0.00025 0.00000 -0.01680 -0.01651 1.68703 A6 1.92784 0.00025 0.00000 0.01541 0.01066 1.93851 A7 2.14576 -0.00053 0.00000 -0.02144 -0.02039 2.12537 A8 2.07547 0.00014 0.00000 0.01507 0.01309 2.08856 A9 1.76061 0.00044 0.00000 0.03056 0.02587 1.78648 A10 2.00667 0.00000 0.00000 -0.00364 -0.00295 2.00372 A11 1.82406 -0.00045 0.00000 -0.05213 -0.05182 1.77224 A12 1.41552 0.00127 0.00000 0.05907 0.06166 1.47718 A13 2.01274 0.00050 0.00000 0.01026 0.01334 2.02608 A14 2.02270 -0.00013 0.00000 0.01225 0.01493 2.03764 A15 2.22728 -0.00038 0.00000 -0.01817 -0.02442 2.20285 A16 2.03370 0.00003 0.00000 0.00714 0.00819 2.04189 A17 2.18718 -0.00019 0.00000 -0.02507 -0.02809 2.15908 A18 2.04768 0.00016 0.00000 0.02010 0.02187 2.06955 A19 1.77999 -0.00143 0.00000 -0.07715 -0.08002 1.69997 A20 1.74999 0.00093 0.00000 0.02468 0.02836 1.77836 A21 1.53265 0.00143 0.00000 0.04574 0.04427 1.57693 A22 2.04580 0.00066 0.00000 0.02923 0.02974 2.07554 A23 2.15536 -0.00089 0.00000 -0.01702 -0.01606 2.13930 A24 2.01174 -0.00013 0.00000 -0.00904 -0.01006 2.00168 A25 1.87394 -0.00007 0.00000 -0.02219 -0.03023 1.84371 A26 1.44715 -0.00001 0.00000 0.01040 0.01345 1.46060 A27 1.79410 0.00001 0.00000 0.01239 0.01533 1.80943 A28 2.20456 -0.00039 0.00000 -0.01658 -0.01740 2.18717 A29 1.98913 0.00030 0.00000 0.02132 0.02373 2.01286 A30 1.99848 0.00009 0.00000 -0.00596 -0.00652 1.99196 D1 -0.44186 0.00021 0.00000 -0.00202 -0.00184 -0.44370 D2 2.33072 -0.00101 0.00000 -0.03466 -0.03366 2.29706 D3 -2.45551 0.00071 0.00000 0.05220 0.05485 -2.40067 D4 3.11039 0.00059 0.00000 0.03666 0.03569 -3.13711 D5 -0.40022 -0.00063 0.00000 0.00402 0.00387 -0.39634 D6 1.09673 0.00110 0.00000 0.09088 0.09238 1.18912 D7 1.19818 0.00067 0.00000 0.04187 0.04273 1.24091 D8 -2.31242 -0.00055 0.00000 0.00924 0.01091 -2.30151 D9 -0.81547 0.00118 0.00000 0.09609 0.09942 -0.71605 D10 2.30648 -0.00289 0.00000 -0.22847 -0.22738 2.07910 D11 -1.77933 -0.00330 0.00000 -0.24442 -0.24381 -2.02314 D12 0.20339 -0.00321 0.00000 -0.24898 -0.24814 -0.04475 D13 -1.97190 -0.00308 0.00000 -0.23463 -0.23381 -2.20572 D14 0.22547 -0.00350 0.00000 -0.25058 -0.25025 -0.02477 D15 2.20819 -0.00340 0.00000 -0.25514 -0.25458 1.95361 D16 0.13880 -0.00298 0.00000 -0.22576 -0.22511 -0.08631 D17 2.33618 -0.00340 0.00000 -0.24171 -0.24154 2.09464 D18 -1.96429 -0.00331 0.00000 -0.24627 -0.24587 -2.21016 D19 1.29969 0.00036 0.00000 0.02925 0.02821 1.32790 D20 -2.87333 0.00092 0.00000 0.04342 0.04237 -2.83096 D21 -0.86120 0.00108 0.00000 0.04363 0.04347 -0.81773 D22 -0.94205 0.00095 0.00000 0.06216 0.06197 -0.88008 D23 1.16812 0.00150 0.00000 0.07632 0.07613 1.24425 D24 -3.10294 0.00167 0.00000 0.07654 0.07723 -3.02571 D25 -2.92535 0.00064 0.00000 0.05028 0.05104 -2.87431 D26 -0.81518 0.00120 0.00000 0.06444 0.06520 -0.74998 D27 1.19694 0.00137 0.00000 0.06466 0.06630 1.26324 D28 -0.06952 0.00028 0.00000 0.01056 0.01185 -0.05767 D29 2.88346 0.00033 0.00000 0.02691 0.02732 2.91078 D30 -2.98440 0.00034 0.00000 -0.01524 -0.01256 -2.99696 D31 -0.03142 0.00039 0.00000 0.00110 0.00291 -0.02851 D32 -2.37243 0.00230 0.00000 0.15294 0.15329 -2.21915 D33 2.27040 0.00251 0.00000 0.16237 0.16447 2.43487 D34 -0.39776 0.00244 0.00000 0.16562 0.16534 -0.23242 D35 0.54134 0.00231 0.00000 0.17862 0.17762 0.71896 D36 -1.09900 0.00252 0.00000 0.18805 0.18880 -0.91020 D37 2.51601 0.00245 0.00000 0.19130 0.18968 2.70569 D38 -0.85984 -0.00149 0.00000 -0.10652 -0.10329 -0.96313 D39 -2.75012 -0.00198 0.00000 -0.10023 -0.09812 -2.84825 D40 0.80483 -0.00095 0.00000 -0.10775 -0.10672 0.69811 D41 2.09178 -0.00146 0.00000 -0.09137 -0.08902 2.00276 D42 0.20150 -0.00195 0.00000 -0.08507 -0.08386 0.11764 D43 -2.52674 -0.00092 0.00000 -0.09260 -0.09245 -2.61919 Item Value Threshold Converged? Maximum Force 0.004899 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.443623 0.001800 NO RMS Displacement 0.114131 0.001200 NO Predicted change in Energy=-1.155985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515214 -0.583766 -0.039841 2 1 0 1.744213 -1.496821 0.525138 3 1 0 1.828326 -0.599544 -1.098234 4 6 0 1.365647 0.663714 0.533478 5 1 0 1.061883 0.785634 1.580845 6 1 0 1.893456 1.529852 0.101106 7 6 0 -1.287882 -0.678278 0.247573 8 1 0 -1.978061 -1.126597 0.990312 9 6 0 -1.299988 0.709779 0.161370 10 1 0 -2.031031 1.245530 0.794625 11 6 0 -0.341456 1.442351 -0.501446 12 1 0 -0.259005 2.520283 -0.295975 13 1 0 0.087405 1.123939 -1.462363 14 6 0 -0.362337 -1.520443 -0.325193 15 1 0 -0.068214 -1.514901 -1.382776 16 1 0 -0.243592 -2.500219 0.171559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097866 0.000000 3 H 1.103850 1.856749 0.000000 4 C 1.381040 2.193466 2.114799 0.000000 5 H 2.169651 2.605703 3.111851 1.097322 0.000000 6 H 2.151817 3.059873 2.444787 1.102598 1.853376 7 C 2.819377 3.152881 3.395313 2.987290 3.072791 8 H 3.682234 3.769453 4.373601 3.820248 3.639589 9 C 3.104691 3.777376 3.617634 2.691876 2.756645 10 H 4.076581 4.673925 4.677804 3.456028 3.224246 11 C 2.786656 3.747349 3.038659 2.142789 2.595491 12 H 3.584491 4.563358 3.838475 2.602755 2.876839 13 H 2.641679 3.682874 2.476649 2.414351 3.213281 14 C 2.117542 2.271822 2.498930 2.914410 3.313513 15 H 2.275462 2.631607 2.125019 3.236410 3.918242 16 H 2.609766 2.254595 3.085091 3.568068 3.806203 6 7 8 9 10 6 H 0.000000 7 C 3.875333 0.000000 8 H 4.778708 1.108601 0.000000 9 C 3.297610 1.390784 2.125842 0.000000 10 H 3.995423 2.133676 2.380774 1.105651 0.000000 11 C 2.316367 2.440045 3.391653 1.376506 2.138505 12 H 2.402439 3.403649 4.231952 2.137927 2.440180 13 H 2.423019 2.839593 3.917484 2.175522 3.097830 14 C 3.817673 1.376204 2.120432 2.467757 3.418938 15 H 3.914150 2.201265 3.070805 2.975038 4.026624 16 H 4.562172 2.101378 2.359147 3.379373 4.196878 11 12 13 14 15 11 C 0.000000 12 H 1.100434 0.000000 13 H 1.099395 1.852090 0.000000 14 C 2.968105 4.042152 2.913448 0.000000 15 H 3.097861 4.183329 2.644623 1.097734 0.000000 16 H 4.000796 5.042248 3.989209 1.104909 1.848666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515991 0.610342 0.029315 2 1 0 1.729411 1.514560 -0.555623 3 1 0 1.833010 0.652879 1.085806 4 6 0 1.382389 -0.650939 -0.517121 5 1 0 1.076309 -0.799215 -1.560407 6 1 0 1.924483 -1.500059 -0.068957 7 6 0 -1.289297 0.658118 -0.248106 8 1 0 -1.988868 1.080683 -0.997129 9 6 0 -1.280802 -0.727853 -0.132811 10 1 0 -2.006439 -1.287331 -0.751600 11 6 0 -0.309075 -1.432363 0.541118 12 1 0 -0.211711 -2.513062 0.357911 13 1 0 0.118878 -1.087659 1.493329 14 6 0 -0.373891 1.525462 0.302968 15 1 0 -0.075551 1.546393 1.359176 16 1 0 -0.271418 2.496213 -0.214687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3224874 3.8579614 2.3965383 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 141.8009875525 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997047 0.001287 0.000806 0.076784 Ang= 8.81 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) = 0.125687405524 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0059 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 0.000109280 -0.002791852 0.000406901 2 1 -0.000498137 0.001869452 0.003988790 3 1 0.003338148 -0.002658710 0.001091019 4 6 -0.002829619 0.005782353 -0.005496224 5 1 0.000134208 -0.001354971 0.000166411 6 1 -0.001277091 0.000185336 -0.000107073 7 6 -0.008020297 0.004163163 0.006381896 8 1 0.001409269 0.001084216 0.001116863 9 6 -0.006144549 -0.003961040 0.000897726 10 1 0.001544627 -0.000165212 0.001077356 11 6 0.007586686 0.001288326 0.000897207 12 1 -0.000458991 0.000251965 -0.001519153 13 1 0.000836181 -0.002281503 0.001236790 14 6 0.006145197 -0.003898557 -0.004739460 15 1 -0.002688469 0.004168110 -0.001288372 16 1 0.000813557 -0.001681076 -0.004110677 ------------------------------------------------------------------- Cartesian Forces: Max 0.008020297 RMS 0.003224149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008828996 RMS 0.001710949 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07085 0.00010 0.00267 0.00720 0.00858 Eigenvalues --- 0.01762 0.01785 0.02107 0.02612 0.02923 Eigenvalues --- 0.03084 0.03152 0.03291 0.04325 0.04453 Eigenvalues --- 0.04740 0.05104 0.05183 0.05346 0.06121 Eigenvalues --- 0.06553 0.06691 0.07194 0.08260 0.09887 Eigenvalues --- 0.11570 0.12246 0.12486 0.33742 0.34195 Eigenvalues --- 0.34562 0.34579 0.34640 0.34656 0.36184 Eigenvalues --- 0.36729 0.36802 0.37458 0.48807 0.49559 Eigenvalues --- 0.52368 0.75412 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D36 1 -0.53307 -0.52375 -0.31186 -0.21263 -0.19430 D8 D3 D43 D1 D5 1 -0.18016 -0.16839 0.15824 -0.13374 -0.13095 RFO step: Lambda0=1.262667645D-04 Lambda=-1.01540731D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.08906149 RMS(Int)= 0.00775605 Iteration 2 RMS(Cart)= 0.00892835 RMS(Int)= 0.00150860 Iteration 3 RMS(Cart)= 0.00006121 RMS(Int)= 0.00150776 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00150776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07467 0.00039 0.00000 -0.00215 -0.00215 2.07251 R2 2.08597 -0.00006 0.00000 -0.00316 -0.00316 2.08281 R3 2.60979 0.00119 0.00000 -0.00640 -0.00710 2.60269 R4 4.00157 0.00165 0.00000 0.16735 0.16555 4.16712 R5 2.07364 -0.00003 0.00000 0.00407 0.00407 2.07771 R6 2.08361 -0.00042 0.00000 0.00131 0.00131 2.08492 R7 4.04928 -0.00462 0.00000 -0.19106 -0.18916 3.86013 R8 2.09495 -0.00057 0.00000 -0.00780 -0.00780 2.08716 R9 2.62820 -0.00262 0.00000 0.00656 0.00686 2.63507 R10 2.60065 0.00883 0.00000 0.00943 0.00953 2.61018 R11 2.08938 -0.00048 0.00000 -0.00573 -0.00573 2.08365 R12 2.60122 0.00531 0.00000 0.01728 0.01763 2.61885 R13 2.07952 -0.00007 0.00000 0.00084 0.00084 2.08036 R14 2.07756 -0.00009 0.00000 0.00416 0.00416 2.08172 R15 2.07442 0.00054 0.00000 0.00007 0.00007 2.07449 R16 2.08798 -0.00027 0.00000 -0.00765 -0.00765 2.08033 A1 2.00685 0.00032 0.00000 0.00486 0.00454 2.01140 A2 2.16541 -0.00024 0.00000 -0.01068 -0.01029 2.15512 A3 1.45697 0.00137 0.00000 0.02842 0.03136 1.48833 A4 2.02826 -0.00060 0.00000 0.00986 0.01036 2.03862 A5 1.68703 0.00059 0.00000 -0.00570 -0.00342 1.68361 A6 1.93851 -0.00059 0.00000 -0.03070 -0.03708 1.90142 A7 2.12537 -0.00002 0.00000 -0.02206 -0.02242 2.10294 A8 2.08856 -0.00038 0.00000 -0.00219 -0.00354 2.08503 A9 1.78648 0.00089 0.00000 0.05002 0.04849 1.83497 A10 2.00372 0.00038 0.00000 0.00326 0.00323 2.00695 A11 1.77224 -0.00059 0.00000 -0.03268 -0.03171 1.74052 A12 1.47718 -0.00031 0.00000 0.04004 0.04072 1.51790 A13 2.02608 0.00044 0.00000 0.02134 0.02244 2.04852 A14 2.03764 0.00173 0.00000 0.03066 0.03251 2.07014 A15 2.20285 -0.00221 0.00000 -0.04713 -0.05045 2.15240 A16 2.04189 0.00070 0.00000 0.01705 0.01882 2.06071 A17 2.15908 -0.00078 0.00000 -0.02098 -0.02409 2.13499 A18 2.06955 -0.00001 0.00000 0.00421 0.00542 2.07497 A19 1.69997 0.00141 0.00000 0.00724 0.00535 1.70532 A20 1.77836 -0.00023 0.00000 0.02118 0.02111 1.79946 A21 1.57693 -0.00120 0.00000 0.01052 0.01205 1.58898 A22 2.07554 -0.00052 0.00000 0.00250 0.00320 2.07873 A23 2.13930 0.00005 0.00000 -0.02087 -0.02171 2.11759 A24 2.00168 0.00045 0.00000 0.00296 0.00238 2.00406 A25 1.84371 0.00022 0.00000 -0.04830 -0.05290 1.79081 A26 1.46060 0.00118 0.00000 0.02752 0.02718 1.48777 A27 1.80943 -0.00047 0.00000 -0.02744 -0.02338 1.78604 A28 2.18717 -0.00090 0.00000 -0.02235 -0.02237 2.16479 A29 2.01286 0.00026 0.00000 0.03659 0.03620 2.04906 A30 1.99196 0.00017 0.00000 0.00610 0.00609 1.99805 D1 -0.44370 -0.00021 0.00000 0.08380 0.08411 -0.35959 D2 2.29706 -0.00019 0.00000 0.02317 0.02415 2.32121 D3 -2.40067 -0.00013 0.00000 0.09830 0.09951 -2.30115 D4 -3.13711 0.00104 0.00000 0.07179 0.07059 -3.06651 D5 -0.39634 0.00106 0.00000 0.01116 0.01063 -0.38571 D6 1.18912 0.00112 0.00000 0.08629 0.08599 1.27511 D7 1.24091 0.00103 0.00000 0.09335 0.09318 1.33409 D8 -2.30151 0.00105 0.00000 0.03272 0.03322 -2.26829 D9 -0.71605 0.00111 0.00000 0.10785 0.10858 -0.60747 D10 2.07910 -0.00259 0.00000 -0.21251 -0.21178 1.86732 D11 -2.02314 -0.00320 0.00000 -0.23142 -0.23131 -2.25445 D12 -0.04475 -0.00276 0.00000 -0.21874 -0.21926 -0.26401 D13 -2.20572 -0.00220 0.00000 -0.20502 -0.20446 -2.41018 D14 -0.02477 -0.00281 0.00000 -0.22393 -0.22399 -0.24876 D15 1.95361 -0.00237 0.00000 -0.21125 -0.21193 1.74168 D16 -0.08631 -0.00279 0.00000 -0.20824 -0.20775 -0.29405 D17 2.09464 -0.00340 0.00000 -0.22716 -0.22728 1.86736 D18 -2.21016 -0.00296 0.00000 -0.21447 -0.21522 -2.42538 D19 1.32790 0.00109 0.00000 0.02283 0.02069 1.34859 D20 -2.83096 0.00094 0.00000 0.03385 0.03218 -2.79878 D21 -0.81773 0.00110 0.00000 0.04163 0.04018 -0.77755 D22 -0.88008 0.00099 0.00000 0.04024 0.03959 -0.84049 D23 1.24425 0.00084 0.00000 0.05126 0.05107 1.29532 D24 -3.02571 0.00100 0.00000 0.05904 0.05908 -2.96663 D25 -2.87431 0.00066 0.00000 0.02928 0.02942 -2.84488 D26 -0.74998 0.00051 0.00000 0.04030 0.04090 -0.70907 D27 1.26324 0.00066 0.00000 0.04808 0.04891 1.31215 D28 -0.05767 -0.00038 0.00000 -0.00499 -0.00667 -0.06434 D29 2.91078 -0.00098 0.00000 -0.00239 -0.00491 2.90587 D30 -2.99696 -0.00034 0.00000 -0.03859 -0.03972 -3.03668 D31 -0.02851 -0.00093 0.00000 -0.03599 -0.03796 -0.06647 D32 -2.21915 0.00136 0.00000 0.09024 0.08790 -2.13125 D33 2.43487 -0.00001 0.00000 0.09763 0.09775 2.53263 D34 -0.23242 0.00106 0.00000 0.04462 0.04288 -0.18954 D35 0.71896 0.00118 0.00000 0.12301 0.12015 0.83911 D36 -0.91020 -0.00019 0.00000 0.13040 0.13000 -0.78020 D37 2.70569 0.00088 0.00000 0.07740 0.07513 2.78082 D38 -0.96313 -0.00051 0.00000 -0.08118 -0.08173 -1.04486 D39 -2.84825 -0.00095 0.00000 -0.11159 -0.11128 -2.95953 D40 0.69811 -0.00102 0.00000 -0.06773 -0.06813 0.62999 D41 2.00276 -0.00105 0.00000 -0.07740 -0.07875 1.92401 D42 0.11764 -0.00150 0.00000 -0.10781 -0.10830 0.00934 D43 -2.61919 -0.00156 0.00000 -0.06396 -0.06514 -2.68433 Item Value Threshold Converged? Maximum Force 0.008829 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.395842 0.001800 NO RMS Displacement 0.094932 0.001200 NO Predicted change in Energy=-8.393787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537598 -0.571004 0.019425 2 1 0 1.711126 -1.440589 0.664809 3 1 0 1.941155 -0.656201 -1.002670 4 6 0 1.328528 0.702499 0.500461 5 1 0 0.994862 0.859814 1.536205 6 1 0 1.879263 1.548195 0.054661 7 6 0 -1.292495 -0.698916 0.291870 8 1 0 -1.937632 -1.160543 1.060353 9 6 0 -1.274346 0.693643 0.222222 10 1 0 -1.947145 1.255396 0.891206 11 6 0 -0.315837 1.387095 -0.499527 12 1 0 -0.242926 2.479200 -0.381516 13 1 0 0.076587 0.997654 -1.452343 14 6 0 -0.414194 -1.505076 -0.405653 15 1 0 -0.151671 -1.358261 -1.461414 16 1 0 -0.268294 -2.532393 -0.037912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096727 0.000000 3 H 1.102178 1.857058 0.000000 4 C 1.377285 2.183166 2.116785 0.000000 5 H 2.154628 2.562073 3.104780 1.099476 0.000000 6 H 2.146854 3.055058 2.445637 1.103290 1.857689 7 C 2.846052 3.116232 3.483411 2.979469 3.034799 8 H 3.675365 3.680804 4.422151 3.801606 3.592742 9 C 3.089901 3.696468 3.696199 2.617719 2.627445 10 H 4.029786 4.550005 4.728620 3.344909 3.037748 11 C 2.745666 3.668795 3.085810 2.042691 2.477934 12 H 3.554542 4.503095 3.871277 2.530616 2.798603 13 H 2.600258 3.619265 2.532599 2.338358 3.129480 14 C 2.205146 2.380553 2.573847 2.954913 3.368821 15 H 2.380396 2.828005 2.254608 3.207284 3.901296 16 H 2.666754 2.367268 3.054918 3.647494 3.947211 6 7 8 9 10 6 H 0.000000 7 C 3.894333 0.000000 8 H 4.787209 1.104476 0.000000 9 C 3.271634 1.394417 2.140191 0.000000 10 H 3.927715 2.146417 2.421872 1.102618 0.000000 11 C 2.269701 2.435490 3.399103 1.385834 2.147708 12 H 2.358115 3.414010 4.265999 2.148614 2.453952 13 H 2.413255 2.791955 3.876665 2.172927 3.107112 14 C 3.846336 1.381249 2.142135 2.443042 3.413501 15 H 3.856250 2.193222 3.096459 2.881898 3.948386 16 H 4.612133 2.125884 2.423808 3.389265 4.246074 11 12 13 14 15 11 C 0.000000 12 H 1.100880 0.000000 13 H 1.101599 1.855732 0.000000 14 C 2.895365 3.988029 2.756824 0.000000 15 H 2.913616 3.987558 2.366964 1.097772 0.000000 16 H 3.946864 5.023423 3.818480 1.100864 1.848930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316928 0.994971 -0.050579 2 1 0 1.231016 1.847405 -0.735257 3 1 0 1.678530 1.239520 0.961467 4 6 0 1.485816 -0.304946 -0.473198 5 1 0 1.212003 -0.598837 -1.496674 6 1 0 2.257990 -0.933933 0.001535 7 6 0 -1.428828 0.285738 -0.291042 8 1 0 -2.180081 0.505573 -1.070246 9 6 0 -1.007950 -1.037307 -0.161375 10 1 0 -1.489142 -1.799447 -0.796482 11 6 0 0.110403 -1.390202 0.577062 12 1 0 0.496628 -2.418623 0.505525 13 1 0 0.373188 -0.861118 1.506865 14 6 0 -0.821768 1.342337 0.359283 15 1 0 -0.527922 1.325756 1.416866 16 1 0 -0.979816 2.350156 -0.054507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3974043 3.8389808 2.4373941 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 142.0991543722 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990299 0.010015 -0.001340 -0.138583 Ang= 15.97 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) = 0.119751418463 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0056 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 -0.002677226 -0.011756785 -0.004909771 2 1 -0.003675873 0.000836240 0.001810330 3 1 0.000648564 -0.003593551 0.000721263 4 6 -0.002434960 0.011299946 0.000297317 5 1 0.001694517 -0.000246248 0.001137612 6 1 0.000752176 0.000607310 0.000470323 7 6 0.000081268 0.004202448 0.000174415 8 1 0.001358071 0.000199098 0.000887712 9 6 -0.005086602 -0.003691345 -0.000773691 10 1 0.000500181 -0.000190318 0.000790504 11 6 0.002376624 -0.001922406 0.001381793 12 1 -0.000184763 -0.000337545 -0.000580896 13 1 -0.001646774 0.000064981 -0.001013254 14 6 0.007674130 0.001182871 0.001041333 15 1 0.000438798 0.004412209 0.001126348 16 1 0.000181868 -0.001066904 -0.002561338 ------------------------------------------------------------------- Cartesian Forces: Max 0.011756785 RMS 0.003249435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009811805 RMS 0.001788008 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07031 -0.00071 0.00418 0.00733 0.01088 Eigenvalues --- 0.01766 0.01787 0.02105 0.02608 0.02917 Eigenvalues --- 0.03052 0.03202 0.03289 0.04384 0.04455 Eigenvalues --- 0.04766 0.05107 0.05227 0.05361 0.06124 Eigenvalues --- 0.06536 0.06913 0.07247 0.07993 0.09761 Eigenvalues --- 0.11566 0.12180 0.12440 0.33733 0.34113 Eigenvalues --- 0.34560 0.34580 0.34640 0.34656 0.36171 Eigenvalues --- 0.36719 0.36800 0.37460 0.48249 0.49315 Eigenvalues --- 0.52344 0.75118 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D36 1 -0.55346 -0.50733 -0.30990 -0.20541 -0.18431 D8 D3 D43 A26 D5 1 -0.17436 -0.15846 0.15367 0.13329 -0.12947 RFO step: Lambda0=3.138263810D-04 Lambda=-8.39044809D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.10559732 RMS(Int)= 0.01929076 Iteration 2 RMS(Cart)= 0.01832541 RMS(Int)= 0.00189260 Iteration 3 RMS(Cart)= 0.00030828 RMS(Int)= 0.00186799 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00186799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07251 -0.00018 0.00000 0.00309 0.00309 2.07560 R2 2.08281 -0.00015 0.00000 -0.00174 -0.00174 2.08107 R3 2.60269 0.00981 0.00000 0.02951 0.02926 2.63195 R4 4.16712 -0.00872 0.00000 -0.20578 -0.20557 3.96156 R5 2.07771 0.00052 0.00000 0.00272 0.00272 2.08043 R6 2.08492 0.00065 0.00000 -0.00375 -0.00375 2.08116 R7 3.86013 0.00075 0.00000 0.14226 0.14137 4.00150 R8 2.08716 -0.00026 0.00000 -0.00506 -0.00506 2.08210 R9 2.63507 -0.00409 0.00000 0.00831 0.00896 2.64402 R10 2.61018 0.00125 0.00000 -0.00526 -0.00557 2.60461 R11 2.08365 0.00008 0.00000 -0.00586 -0.00586 2.07778 R12 2.61885 0.00152 0.00000 -0.00098 -0.00005 2.61880 R13 2.08036 -0.00041 0.00000 -0.00455 -0.00455 2.07581 R14 2.08172 0.00027 0.00000 0.00168 0.00168 2.08340 R15 2.07449 -0.00039 0.00000 0.00541 0.00541 2.07990 R16 2.08033 0.00016 0.00000 0.00013 0.00013 2.08047 A1 2.01140 -0.00034 0.00000 0.00060 0.00046 2.01186 A2 2.15512 -0.00038 0.00000 -0.03103 -0.03089 2.12423 A3 1.48833 -0.00028 0.00000 0.01996 0.02351 1.51184 A4 2.03862 0.00129 0.00000 0.02441 0.02504 2.06366 A5 1.68361 -0.00137 0.00000 -0.04438 -0.04209 1.64152 A6 1.90142 0.00007 0.00000 0.03315 0.02681 1.92823 A7 2.10294 -0.00023 0.00000 -0.01431 -0.01296 2.08998 A8 2.08503 0.00035 0.00000 0.00728 0.00695 2.09198 A9 1.83497 -0.00229 0.00000 0.00692 -0.00167 1.83330 A10 2.00695 -0.00037 0.00000 0.00211 0.00185 2.00880 A11 1.74052 0.00096 0.00000 -0.02806 -0.02490 1.71562 A12 1.51790 0.00214 0.00000 0.03607 0.03945 1.55735 A13 2.04852 -0.00023 0.00000 0.01466 0.01500 2.06352 A14 2.07014 -0.00079 0.00000 0.01079 0.01072 2.08086 A15 2.15240 0.00104 0.00000 -0.02615 -0.02673 2.12567 A16 2.06071 0.00073 0.00000 0.02164 0.02059 2.08129 A17 2.13499 -0.00197 0.00000 -0.05091 -0.05067 2.08432 A18 2.07497 0.00120 0.00000 0.02430 0.02441 2.09938 A19 1.70532 0.00110 0.00000 -0.00646 -0.00687 1.69845 A20 1.79946 -0.00073 0.00000 0.00078 0.00343 1.80289 A21 1.58898 0.00120 0.00000 -0.01878 -0.02133 1.56764 A22 2.07873 0.00021 0.00000 0.01774 0.01738 2.09611 A23 2.11759 -0.00090 0.00000 -0.01228 -0.01220 2.10539 A24 2.00406 -0.00002 0.00000 0.00419 0.00424 2.00829 A25 1.79081 0.00206 0.00000 0.01895 0.01251 1.80332 A26 1.48777 -0.00149 0.00000 -0.02884 -0.02682 1.46096 A27 1.78604 -0.00094 0.00000 0.02105 0.02328 1.80933 A28 2.16479 -0.00060 0.00000 -0.03577 -0.03526 2.12953 A29 2.04906 0.00007 0.00000 0.01516 0.01541 2.06446 A30 1.99805 0.00060 0.00000 0.01459 0.01443 2.01248 D1 -0.35959 0.00158 0.00000 0.10889 0.10898 -0.25061 D2 2.32121 0.00086 0.00000 0.09740 0.09939 2.42060 D3 -2.30115 0.00217 0.00000 0.14688 0.14802 -2.15313 D4 -3.06651 0.00013 0.00000 0.12368 0.12205 -2.94447 D5 -0.38571 -0.00059 0.00000 0.11220 0.11245 -0.27326 D6 1.27511 0.00072 0.00000 0.16168 0.16109 1.43619 D7 1.33409 0.00110 0.00000 0.14452 0.14356 1.47766 D8 -2.26829 0.00038 0.00000 0.13303 0.13397 -2.13432 D9 -0.60747 0.00170 0.00000 0.18252 0.18260 -0.42487 D10 1.86732 -0.00120 0.00000 -0.24204 -0.24191 1.62541 D11 -2.25445 -0.00202 0.00000 -0.28395 -0.28339 -2.53783 D12 -0.26401 -0.00171 0.00000 -0.27471 -0.27424 -0.53825 D13 -2.41018 -0.00152 0.00000 -0.23801 -0.23836 -2.64853 D14 -0.24876 -0.00234 0.00000 -0.27991 -0.27983 -0.52859 D15 1.74168 -0.00203 0.00000 -0.27067 -0.27068 1.47100 D16 -0.29405 -0.00070 0.00000 -0.22046 -0.22178 -0.51584 D17 1.86736 -0.00153 0.00000 -0.26237 -0.26325 1.60411 D18 -2.42538 -0.00122 0.00000 -0.25313 -0.25411 -2.67949 D19 1.34859 -0.00087 0.00000 -0.08999 -0.08994 1.25865 D20 -2.79878 -0.00048 0.00000 -0.07307 -0.07275 -2.87153 D21 -0.77755 -0.00027 0.00000 -0.07365 -0.07358 -0.85114 D22 -0.84049 -0.00013 0.00000 -0.06414 -0.06411 -0.90460 D23 1.29532 0.00027 0.00000 -0.04722 -0.04692 1.24841 D24 -2.96663 0.00047 0.00000 -0.04780 -0.04775 -3.01438 D25 -2.84488 -0.00012 0.00000 -0.07162 -0.07134 -2.91623 D26 -0.70907 0.00027 0.00000 -0.05470 -0.05415 -0.76323 D27 1.31215 0.00047 0.00000 -0.05528 -0.05499 1.25717 D28 -0.06434 0.00050 0.00000 0.03291 0.03433 -0.03002 D29 2.90587 0.00033 0.00000 0.00188 0.00255 2.90842 D30 -3.03668 0.00049 0.00000 0.03646 0.03991 -2.99677 D31 -0.06647 0.00032 0.00000 0.00544 0.00814 -0.05833 D32 -2.13125 0.00098 0.00000 0.14308 0.14335 -1.98790 D33 2.53263 0.00155 0.00000 0.17482 0.17666 2.70929 D34 -0.18954 0.00119 0.00000 0.18743 0.18741 -0.00214 D35 0.83911 0.00104 0.00000 0.13978 0.13805 0.97716 D36 -0.78020 0.00162 0.00000 0.17152 0.17137 -0.60883 D37 2.78082 0.00126 0.00000 0.18413 0.18211 2.96293 D38 -1.04486 -0.00075 0.00000 -0.01783 -0.01335 -1.05821 D39 -2.95953 -0.00065 0.00000 -0.02072 -0.01899 -2.97852 D40 0.62999 0.00118 0.00000 -0.04663 -0.04503 0.58496 D41 1.92401 -0.00096 0.00000 -0.04943 -0.04592 1.87809 D42 0.00934 -0.00087 0.00000 -0.05232 -0.05156 -0.04223 D43 -2.68433 0.00097 0.00000 -0.07823 -0.07760 -2.76193 Item Value Threshold Converged? Maximum Force 0.009812 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.478459 0.001800 NO RMS Displacement 0.117936 0.001200 NO Predicted change in Energy=-8.485895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494727 -0.626849 0.093761 2 1 0 1.547809 -1.432500 0.838411 3 1 0 1.966375 -0.850996 -0.875813 4 6 0 1.359165 0.707907 0.467734 5 1 0 1.067000 0.959284 1.498979 6 1 0 1.935667 1.485707 -0.057187 7 6 0 -1.257518 -0.706587 0.305685 8 1 0 -1.834764 -1.223434 1.089023 9 6 0 -1.306956 0.690965 0.260452 10 1 0 -1.937046 1.229901 0.982581 11 6 0 -0.390370 1.379753 -0.517945 12 1 0 -0.317334 2.473361 -0.444961 13 1 0 -0.019464 0.948849 -1.462522 14 6 0 -0.363210 -1.426607 -0.456878 15 1 0 -0.066195 -1.105072 -1.466728 16 1 0 -0.253307 -2.503170 -0.254413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098361 0.000000 3 H 1.101257 1.857932 0.000000 4 C 1.392769 2.180442 2.145694 0.000000 5 H 2.161806 2.527481 3.118594 1.100917 0.000000 6 H 2.163355 3.077087 2.476141 1.101304 1.858321 7 C 2.761543 2.946286 3.436608 2.978939 3.098784 8 H 3.525899 3.398280 4.295107 3.783815 3.654115 9 C 3.100620 3.604556 3.792551 2.674220 2.691025 10 H 4.001822 4.387867 4.797964 3.376766 3.060097 11 C 2.820324 3.674916 3.264745 2.117502 2.523630 12 H 3.631128 4.514593 4.056145 2.600094 2.826255 13 H 2.682837 3.663531 2.743579 2.384231 3.154521 14 C 2.096365 2.308637 2.435940 2.894414 3.400494 15 H 2.258384 2.832999 2.131919 3.010097 3.786967 16 H 2.587939 2.363180 2.835984 3.665048 4.099535 6 7 8 9 10 6 H 0.000000 7 C 3.890277 0.000000 8 H 4.782195 1.101799 0.000000 9 C 3.353672 1.399157 2.151751 0.000000 10 H 4.018016 2.161003 2.457772 1.099516 0.000000 11 C 2.373599 2.404813 3.383076 1.385807 2.160148 12 H 2.490349 3.399924 4.280420 2.157290 2.491493 13 H 2.466925 2.720257 3.811103 2.166282 3.120038 14 C 3.731777 1.378302 2.143958 2.426794 3.406763 15 H 3.564603 2.172438 3.110258 2.783592 3.866690 16 H 4.554299 2.133040 2.437940 3.402611 4.277961 11 12 13 14 15 11 C 0.000000 12 H 1.098471 0.000000 13 H 1.102486 1.856958 0.000000 14 C 2.807156 3.900257 2.602359 0.000000 15 H 2.679484 3.729914 2.054457 1.100636 0.000000 16 H 3.894269 4.980589 3.664784 1.100935 1.859945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537414 0.554621 -0.099399 2 1 0 1.627132 1.328827 -0.873318 3 1 0 2.020035 0.792282 0.861519 4 6 0 1.339465 -0.785297 -0.423811 5 1 0 1.034799 -1.060777 -1.445235 6 1 0 1.879705 -1.569141 0.129902 7 6 0 -1.208364 0.754510 -0.315891 8 1 0 -1.761775 1.268337 -1.118187 9 6 0 -1.322752 -0.636594 -0.219005 10 1 0 -1.978026 -1.171957 -0.921100 11 6 0 -0.438377 -1.338040 0.584934 12 1 0 -0.416404 -2.435813 0.552515 13 1 0 -0.046793 -0.890222 1.513155 14 6 0 -0.280685 1.459831 0.420078 15 1 0 0.002135 1.162396 1.441325 16 1 0 -0.121010 2.521882 0.177986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4292209 3.8558460 2.4799674 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 142.4126566210 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985231 -0.005098 0.006576 0.171027 Ang= -19.72 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) = 0.115611619361 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0054 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 -0.001380104 0.004684374 0.003837240 2 1 0.000387493 0.001416214 0.002218453 3 1 0.002612701 -0.000737443 0.001401062 4 6 -0.001972191 -0.004531633 -0.005046436 5 1 -0.000118677 -0.000081809 -0.001774826 6 1 -0.002245069 -0.000235044 -0.000910970 7 6 -0.006632328 0.007852599 0.005507055 8 1 -0.001096070 -0.000046402 -0.000158986 9 6 0.004972844 -0.006400669 -0.000308810 10 1 -0.000928251 0.000106300 -0.000331657 11 6 0.003424053 0.000760952 0.003513254 12 1 0.000593478 -0.000200586 0.000398221 13 1 -0.000174161 0.002131590 0.000246437 14 6 0.005569142 -0.003368086 -0.004242066 15 1 -0.004876107 -0.001781636 -0.002738630 16 1 0.001863245 0.000431278 -0.001609341 ------------------------------------------------------------------- Cartesian Forces: Max 0.007852599 RMS 0.003057910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008294358 RMS 0.001897580 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06967 -0.00094 0.00630 0.00753 0.01187 Eigenvalues --- 0.01781 0.01784 0.02102 0.02621 0.02902 Eigenvalues --- 0.03025 0.03220 0.03283 0.04365 0.04450 Eigenvalues --- 0.04822 0.05093 0.05258 0.05356 0.06096 Eigenvalues --- 0.06496 0.07015 0.07241 0.07834 0.09294 Eigenvalues --- 0.11549 0.12056 0.12503 0.33688 0.34038 Eigenvalues --- 0.34558 0.34584 0.34639 0.34656 0.36154 Eigenvalues --- 0.36710 0.36804 0.37466 0.47706 0.49132 Eigenvalues --- 0.52274 0.74800 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D36 1 0.54914 0.52238 0.30521 0.19364 0.17104 D8 D43 D3 A26 A12 1 0.16435 -0.15146 0.14505 -0.13612 -0.12991 RFO step: Lambda0=2.336811712D-04 Lambda=-5.94140999D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.10873826 RMS(Int)= 0.00710477 Iteration 2 RMS(Cart)= 0.00900768 RMS(Int)= 0.00215219 Iteration 3 RMS(Cart)= 0.00002251 RMS(Int)= 0.00215210 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00215210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07560 0.00048 0.00000 0.00145 0.00145 2.07705 R2 2.08107 0.00004 0.00000 -0.00212 -0.00212 2.07896 R3 2.63195 -0.00556 0.00000 -0.03576 -0.03757 2.59438 R4 3.96156 0.00344 0.00000 0.17737 0.17716 4.13871 R5 2.08043 -0.00165 0.00000 0.00092 0.00092 2.08135 R6 2.08116 -0.00091 0.00000 0.00014 0.00014 2.08131 R7 4.00150 -0.00590 0.00000 -0.08749 -0.08895 3.91255 R8 2.08210 0.00048 0.00000 0.00310 0.00310 2.08520 R9 2.64402 -0.00401 0.00000 0.00750 0.00959 2.65361 R10 2.60461 0.00829 0.00000 0.00797 0.00816 2.61277 R11 2.07778 0.00037 0.00000 0.00702 0.00702 2.08480 R12 2.61880 -0.00011 0.00000 -0.00625 -0.00423 2.61457 R13 2.07581 -0.00013 0.00000 0.00185 0.00185 2.07766 R14 2.08340 -0.00110 0.00000 -0.00012 -0.00012 2.08327 R15 2.07990 0.00068 0.00000 -0.00033 -0.00033 2.07957 R16 2.08047 -0.00053 0.00000 -0.00560 -0.00560 2.07486 A1 2.01186 0.00036 0.00000 -0.00238 -0.00269 2.00918 A2 2.12423 -0.00091 0.00000 -0.03100 -0.03272 2.09151 A3 1.51184 0.00150 0.00000 0.01124 0.01603 1.52787 A4 2.06366 -0.00014 0.00000 0.04237 0.04500 2.10865 A5 1.64152 0.00114 0.00000 -0.02404 -0.02217 1.61935 A6 1.92823 -0.00089 0.00000 -0.01132 -0.01923 1.90900 A7 2.08998 -0.00099 0.00000 -0.02405 -0.02081 2.06917 A8 2.09198 0.00070 0.00000 0.02033 0.01996 2.11194 A9 1.83330 0.00463 0.00000 0.12293 0.11446 1.94775 A10 2.00880 0.00038 0.00000 -0.00637 -0.00866 2.00014 A11 1.71562 -0.00247 0.00000 -0.08278 -0.08024 1.63538 A12 1.55735 -0.00256 0.00000 -0.02323 -0.02088 1.53647 A13 2.06352 -0.00047 0.00000 -0.02068 -0.01865 2.04487 A14 2.08086 0.00066 0.00000 -0.00909 -0.00707 2.07379 A15 2.12567 -0.00028 0.00000 0.02541 0.02100 2.14667 A16 2.08129 -0.00178 0.00000 -0.03551 -0.03438 2.04692 A17 2.08432 0.00320 0.00000 0.05691 0.05450 2.13882 A18 2.09938 -0.00142 0.00000 -0.02365 -0.02248 2.07689 A19 1.69845 -0.00240 0.00000 0.03042 0.02471 1.72316 A20 1.80289 0.00075 0.00000 -0.01366 -0.01134 1.79155 A21 1.56764 0.00089 0.00000 -0.00640 -0.00470 1.56294 A22 2.09611 0.00068 0.00000 0.01143 0.01279 2.10890 A23 2.10539 0.00044 0.00000 -0.00792 -0.00818 2.09721 A24 2.00829 -0.00077 0.00000 -0.00900 -0.00949 1.99880 A25 1.80332 -0.00398 0.00000 -0.05907 -0.06113 1.74219 A26 1.46096 0.00484 0.00000 0.02884 0.02928 1.49024 A27 1.80933 0.00050 0.00000 -0.00648 -0.00498 1.80434 A28 2.12953 -0.00058 0.00000 -0.01669 -0.01868 2.11085 A29 2.06446 0.00129 0.00000 0.03982 0.04160 2.10606 A30 2.01248 -0.00125 0.00000 -0.00910 -0.00933 2.00315 D1 -0.25061 -0.00061 0.00000 0.16716 0.16724 -0.08337 D2 2.42060 -0.00029 0.00000 0.14137 0.14262 2.56322 D3 -2.15313 -0.00028 0.00000 0.19637 0.20007 -1.95306 D4 -2.94447 0.00102 0.00000 0.14427 0.14243 -2.80203 D5 -0.27326 0.00134 0.00000 0.11848 0.11782 -0.15544 D6 1.43619 0.00136 0.00000 0.17349 0.17527 1.61146 D7 1.47766 0.00026 0.00000 0.15890 0.15961 1.63727 D8 -2.13432 0.00058 0.00000 0.13311 0.13499 -1.99933 D9 -0.42487 0.00059 0.00000 0.18812 0.19244 -0.23243 D10 1.62541 -0.00142 0.00000 -0.18662 -0.18381 1.44159 D11 -2.53783 -0.00106 0.00000 -0.19864 -0.19830 -2.73614 D12 -0.53825 -0.00129 0.00000 -0.20168 -0.20146 -0.73971 D13 -2.64853 -0.00101 0.00000 -0.18767 -0.18520 -2.83373 D14 -0.52859 -0.00065 0.00000 -0.19968 -0.19969 -0.72828 D15 1.47100 -0.00089 0.00000 -0.20273 -0.20284 1.26815 D16 -0.51584 -0.00090 0.00000 -0.15576 -0.15176 -0.66760 D17 1.60411 -0.00054 0.00000 -0.16778 -0.16625 1.43786 D18 -2.67949 -0.00077 0.00000 -0.17082 -0.16940 -2.84890 D19 1.25865 -0.00073 0.00000 -0.19858 -0.20087 1.05778 D20 -2.87153 -0.00065 0.00000 -0.17937 -0.18158 -3.05312 D21 -0.85114 -0.00114 0.00000 -0.19185 -0.19374 -1.04487 D22 -0.90460 -0.00026 0.00000 -0.18115 -0.17977 -1.08437 D23 1.24841 -0.00018 0.00000 -0.16194 -0.16049 1.08792 D24 -3.01438 -0.00066 0.00000 -0.17442 -0.17264 3.09616 D25 -2.91623 -0.00011 0.00000 -0.16664 -0.16706 -3.08329 D26 -0.76323 -0.00003 0.00000 -0.14743 -0.14777 -0.91100 D27 1.25717 -0.00051 0.00000 -0.15991 -0.15992 1.09724 D28 -0.03002 -0.00058 0.00000 -0.01177 -0.01157 -0.04158 D29 2.90842 -0.00077 0.00000 -0.02696 -0.02731 2.88111 D30 -2.99677 0.00000 0.00000 0.01813 0.01821 -2.97856 D31 -0.05833 -0.00019 0.00000 0.00294 0.00246 -0.05587 D32 -1.98790 0.00055 0.00000 0.02895 0.02918 -1.95872 D33 2.70929 -0.00264 0.00000 0.03547 0.03583 2.74512 D34 -0.00214 -0.00094 0.00000 -0.00023 -0.00062 -0.00276 D35 0.97716 -0.00014 0.00000 -0.00231 -0.00212 0.97504 D36 -0.60883 -0.00334 0.00000 0.00420 0.00452 -0.60431 D37 2.96293 -0.00164 0.00000 -0.03150 -0.03192 2.93100 D38 -1.05821 0.00063 0.00000 0.03874 0.03991 -1.01829 D39 -2.97852 0.00108 0.00000 0.03107 0.03224 -2.94628 D40 0.58496 0.00030 0.00000 0.04820 0.04767 0.63263 D41 1.87809 0.00041 0.00000 0.02212 0.02271 1.90080 D42 -0.04223 0.00086 0.00000 0.01445 0.01504 -0.02719 D43 -2.76193 0.00008 0.00000 0.03158 0.03047 -2.73146 Item Value Threshold Converged? Maximum Force 0.008294 0.000450 NO RMS Force 0.001898 0.000300 NO Maximum Displacement 0.368079 0.001800 NO RMS Displacement 0.107160 0.001200 NO Predicted change in Energy=-5.556317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513535 -0.630868 0.164204 2 1 0 1.459605 -1.322530 1.016716 3 1 0 2.057368 -1.012163 -0.712813 4 6 0 1.367897 0.718765 0.369378 5 1 0 1.119317 1.073536 1.382017 6 1 0 1.910074 1.448841 -0.251967 7 6 0 -1.264986 -0.737682 0.262078 8 1 0 -1.837532 -1.255293 1.050650 9 6 0 -1.288744 0.666330 0.269396 10 1 0 -1.909993 1.157540 1.037432 11 6 0 -0.392257 1.429713 -0.457117 12 1 0 -0.313960 2.514187 -0.294083 13 1 0 -0.052993 1.090553 -1.449690 14 6 0 -0.390335 -1.471871 -0.517401 15 1 0 -0.087687 -1.118215 -1.514573 16 1 0 -0.264730 -2.550331 -0.354050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099128 0.000000 3 H 1.100136 1.856049 0.000000 4 C 1.372886 2.143441 2.154675 0.000000 5 H 2.131542 2.447523 3.101354 1.101404 0.000000 6 H 2.157691 3.081067 2.508111 1.101379 1.853659 7 C 2.782295 2.887026 3.473297 3.010785 3.196823 8 H 3.522123 3.297997 4.282425 3.825678 3.778387 9 C 3.089750 3.473826 3.870212 2.659039 2.683748 10 H 3.959984 4.183941 4.848807 3.373927 3.050003 11 C 2.874730 3.629933 3.468257 2.070430 2.407100 12 H 3.666215 4.425394 4.270091 2.548011 2.634211 13 H 2.832305 3.767502 3.068880 2.337982 3.064827 14 C 2.190112 2.407923 2.498153 2.945614 3.516523 15 H 2.370593 2.973765 2.292450 3.007074 3.827645 16 H 2.667424 2.521870 2.808347 3.725025 4.249933 6 7 8 9 10 6 H 0.000000 7 C 3.889233 0.000000 8 H 4.801428 1.103438 0.000000 9 C 3.334154 1.404232 2.145731 0.000000 10 H 4.042316 2.146876 2.413958 1.103230 0.000000 11 C 2.311531 2.444688 3.401682 1.383570 2.147389 12 H 2.466386 3.433427 4.282355 2.163860 2.482085 13 H 2.327347 2.782358 3.865136 2.159237 3.104627 14 C 3.727317 1.382619 2.144777 2.449100 3.411843 15 H 3.489270 2.165023 3.108233 2.794581 3.874608 16 H 4.553413 2.160051 2.474674 3.432812 4.288522 11 12 13 14 15 11 C 0.000000 12 H 1.099451 0.000000 13 H 1.102420 1.852097 0.000000 14 C 2.902211 3.993039 2.747540 0.000000 15 H 2.775413 3.838637 2.209993 1.100463 0.000000 16 H 3.983421 5.065112 3.808056 1.097969 1.851786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399925 0.872638 -0.175488 2 1 0 1.240296 1.505033 -1.060178 3 1 0 1.858656 1.381214 0.685450 4 6 0 1.489708 -0.489967 -0.317136 5 1 0 1.319185 -0.928104 -1.313153 6 1 0 2.140076 -1.087168 0.341201 7 6 0 -1.354428 0.497540 -0.293833 8 1 0 -1.996157 0.872775 -1.109284 9 6 0 -1.137977 -0.888644 -0.234588 10 1 0 -1.655694 -1.513655 -0.981882 11 6 0 -0.134281 -1.453140 0.532356 12 1 0 0.130272 -2.514510 0.421457 13 1 0 0.128525 -1.015760 1.509578 14 6 0 -0.628703 1.405593 0.454764 15 1 0 -0.283725 1.155069 1.469282 16 1 0 -0.686894 2.480994 0.241077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3108140 3.8589777 2.4151309 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 141.8990659262 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994087 0.001346 0.002914 -0.108535 Ang= 12.47 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) = 0.113653717221 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 0.001086710 -0.007620366 0.000170682 2 1 -0.001991343 -0.001261559 -0.000657481 3 1 -0.002036031 0.000212524 -0.000027317 4 6 0.007010433 0.007696401 0.005205741 5 1 -0.000126784 0.001413541 0.000261828 6 1 0.000421850 -0.000784100 -0.001266194 7 6 0.006673091 -0.000647769 -0.002096971 8 1 -0.000918207 0.000032620 -0.000861435 9 6 0.002997619 -0.002139505 0.001460874 10 1 -0.000316074 -0.000015641 -0.000570299 11 6 -0.007895079 -0.007008254 -0.004108390 12 1 -0.000744824 -0.000825995 0.001123160 13 1 0.000095267 0.000228619 -0.000400186 14 6 -0.005342405 0.009456038 0.000178832 15 1 0.000593709 0.000454301 0.000493339 16 1 0.000492067 0.000809145 0.001093817 ------------------------------------------------------------------- Cartesian Forces: Max 0.009456038 RMS 0.003317906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009055522 RMS 0.002142953 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06970 -0.00096 0.00674 0.00755 0.01253 Eigenvalues --- 0.01778 0.01781 0.02108 0.02699 0.02896 Eigenvalues --- 0.03136 0.03203 0.03308 0.04363 0.04452 Eigenvalues --- 0.04911 0.05077 0.05245 0.05345 0.06095 Eigenvalues --- 0.06437 0.07015 0.07185 0.07897 0.09152 Eigenvalues --- 0.11557 0.12059 0.12621 0.33672 0.34059 Eigenvalues --- 0.34558 0.34584 0.34638 0.34656 0.36137 Eigenvalues --- 0.36715 0.36804 0.37469 0.47759 0.49100 Eigenvalues --- 0.52207 0.74489 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D36 1 0.54621 0.52665 0.31077 0.19350 0.17044 D8 D3 D43 A26 A12 1 0.16449 0.14997 -0.14931 -0.13831 -0.13374 RFO step: Lambda0=1.618975439D-04 Lambda=-5.70335265D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.10647058 RMS(Int)= 0.01045235 Iteration 2 RMS(Cart)= 0.01348105 RMS(Int)= 0.00300772 Iteration 3 RMS(Cart)= 0.00011011 RMS(Int)= 0.00300645 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00300645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07705 0.00038 0.00000 0.00187 0.00187 2.07892 R2 2.07896 -0.00106 0.00000 -0.00212 -0.00212 2.07684 R3 2.59438 0.00562 0.00000 0.01437 0.01528 2.60966 R4 4.13871 -0.00236 0.00000 -0.12818 -0.12910 4.00961 R5 2.08135 0.00072 0.00000 -0.00256 -0.00256 2.07879 R6 2.08131 0.00040 0.00000 -0.00062 -0.00062 2.08069 R7 3.91255 0.00544 0.00000 0.08159 0.08319 3.99574 R8 2.08520 -0.00015 0.00000 -0.00329 -0.00329 2.08190 R9 2.65361 -0.00715 0.00000 -0.00825 -0.00925 2.64437 R10 2.61277 -0.00906 0.00000 -0.02461 -0.02274 2.59003 R11 2.08480 -0.00023 0.00000 -0.00059 -0.00059 2.08421 R12 2.61457 -0.00437 0.00000 -0.00118 -0.00397 2.61060 R13 2.07766 -0.00070 0.00000 0.00142 0.00142 2.07908 R14 2.08327 0.00032 0.00000 -0.00267 -0.00267 2.08060 R15 2.07957 -0.00014 0.00000 0.00241 0.00241 2.08198 R16 2.07486 -0.00058 0.00000 0.00383 0.00383 2.07869 A1 2.00918 -0.00022 0.00000 0.00170 0.00215 2.01132 A2 2.09151 0.00153 0.00000 0.01635 0.01869 2.11020 A3 1.52787 -0.00058 0.00000 0.05334 0.05342 1.58130 A4 2.10865 -0.00052 0.00000 -0.02350 -0.02558 2.08308 A5 1.61935 -0.00076 0.00000 -0.05000 -0.04315 1.57620 A6 1.90900 -0.00060 0.00000 0.01317 0.00291 1.91191 A7 2.06917 0.00196 0.00000 0.04192 0.04024 2.10941 A8 2.11194 -0.00082 0.00000 -0.03788 -0.03535 2.07659 A9 1.94775 -0.00686 0.00000 -0.06903 -0.07604 1.87172 A10 2.00014 -0.00030 0.00000 0.00562 0.00554 2.00567 A11 1.63538 0.00182 0.00000 -0.02895 -0.02176 1.61362 A12 1.53647 0.00361 0.00000 0.08125 0.08051 1.61698 A13 2.04487 0.00082 0.00000 0.04858 0.04744 2.09231 A14 2.07379 0.00080 0.00000 0.05006 0.04946 2.12325 A15 2.14667 -0.00133 0.00000 -0.09137 -0.09065 2.05602 A16 2.04692 0.00125 0.00000 0.03558 0.03641 2.08332 A17 2.13882 -0.00181 0.00000 -0.04937 -0.05369 2.08513 A18 2.07689 0.00089 0.00000 0.02657 0.02792 2.10481 A19 1.72316 0.00287 0.00000 0.00031 -0.00133 1.72183 A20 1.79155 -0.00247 0.00000 -0.03085 -0.02834 1.76321 A21 1.56294 0.00061 0.00000 0.03311 0.03050 1.59345 A22 2.10890 -0.00129 0.00000 -0.02812 -0.02759 2.08131 A23 2.09721 0.00041 0.00000 0.03723 0.03631 2.13352 A24 1.99880 0.00048 0.00000 -0.00770 -0.00726 1.99154 A25 1.74219 0.00355 0.00000 -0.00288 -0.01337 1.72882 A26 1.49024 -0.00061 0.00000 0.09482 0.09417 1.58441 A27 1.80434 -0.00297 0.00000 -0.05690 -0.05086 1.75349 A28 2.11085 0.00088 0.00000 0.03604 0.03796 2.14881 A29 2.10606 -0.00136 0.00000 -0.02486 -0.02735 2.07871 A30 2.00315 0.00050 0.00000 -0.02081 -0.01963 1.98352 D1 -0.08337 0.00017 0.00000 0.06676 0.06634 -0.01703 D2 2.56322 0.00199 0.00000 0.09077 0.09224 2.65546 D3 -1.95306 0.00144 0.00000 0.12712 0.12528 -1.82778 D4 -2.80203 -0.00194 0.00000 0.08112 0.07855 -2.72348 D5 -0.15544 -0.00011 0.00000 0.10513 0.10445 -0.05099 D6 1.61146 -0.00066 0.00000 0.14147 0.13749 1.74895 D7 1.63727 -0.00025 0.00000 0.14819 0.14395 1.78121 D8 -1.99933 0.00158 0.00000 0.17220 0.16985 -1.82948 D9 -0.23243 0.00103 0.00000 0.20854 0.20288 -0.02955 D10 1.44159 -0.00055 0.00000 -0.24246 -0.24477 1.19683 D11 -2.73614 0.00028 0.00000 -0.19136 -0.19049 -2.92663 D12 -0.73971 0.00060 0.00000 -0.19256 -0.19318 -0.93289 D13 -2.83373 -0.00077 0.00000 -0.23773 -0.24121 -3.07494 D14 -0.72828 0.00006 0.00000 -0.18663 -0.18693 -0.91521 D15 1.26815 0.00038 0.00000 -0.18783 -0.18962 1.07853 D16 -0.66760 -0.00187 0.00000 -0.28257 -0.28728 -0.95488 D17 1.43786 -0.00104 0.00000 -0.23147 -0.23301 1.20485 D18 -2.84890 -0.00072 0.00000 -0.23267 -0.23570 -3.08460 D19 1.05778 0.00105 0.00000 -0.06776 -0.06763 0.99015 D20 -3.05312 -0.00011 0.00000 -0.10850 -0.10674 3.12333 D21 -1.04487 0.00030 0.00000 -0.11132 -0.11004 -1.15491 D22 -1.08437 0.00019 0.00000 -0.07722 -0.07968 -1.16405 D23 1.08792 -0.00097 0.00000 -0.11797 -0.11880 0.96912 D24 3.09616 -0.00057 0.00000 -0.12079 -0.12210 2.97407 D25 -3.08329 0.00030 0.00000 -0.08759 -0.08954 3.11035 D26 -0.91100 -0.00085 0.00000 -0.12834 -0.12866 -1.03966 D27 1.09724 -0.00045 0.00000 -0.13116 -0.13196 0.96529 D28 -0.04158 0.00008 0.00000 0.03081 0.03048 -0.01110 D29 2.88111 0.00196 0.00000 0.10183 0.09944 2.98055 D30 -2.97856 -0.00172 0.00000 -0.01722 -0.01378 -2.99234 D31 -0.05587 0.00016 0.00000 0.05380 0.05518 -0.00069 D32 -1.95872 0.00106 0.00000 0.07579 0.07277 -1.88594 D33 2.74512 -0.00051 0.00000 -0.04073 -0.03938 2.70574 D34 -0.00276 -0.00069 0.00000 -0.00735 -0.00849 -0.01124 D35 0.97504 0.00288 0.00000 0.12405 0.11724 1.09228 D36 -0.60431 0.00131 0.00000 0.00752 0.00509 -0.59922 D37 2.93100 0.00114 0.00000 0.04090 0.03598 2.96698 D38 -1.01829 -0.00353 0.00000 -0.10505 -0.09952 -1.11781 D39 -2.94628 -0.00198 0.00000 -0.05654 -0.05430 -3.00058 D40 0.63263 -0.00102 0.00000 -0.05853 -0.05625 0.57638 D41 1.90080 -0.00158 0.00000 -0.03200 -0.02885 1.87195 D42 -0.02719 -0.00004 0.00000 0.01651 0.01637 -0.01082 D43 -2.73146 0.00093 0.00000 0.01452 0.01442 -2.71704 Item Value Threshold Converged? Maximum Force 0.009056 0.000450 NO RMS Force 0.002143 0.000300 NO Maximum Displacement 0.384055 0.001800 NO RMS Displacement 0.116744 0.001200 NO Predicted change in Energy=-5.294441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453040 -0.646443 0.260844 2 1 0 1.298079 -1.275115 1.150233 3 1 0 2.021826 -1.117772 -0.552890 4 6 0 1.414981 0.731085 0.350567 5 1 0 1.213043 1.228648 1.310649 6 1 0 1.996565 1.328770 -0.368353 7 6 0 -1.245188 -0.767842 0.286131 8 1 0 -1.802553 -1.359391 1.029870 9 6 0 -1.277244 0.630042 0.341271 10 1 0 -1.871652 1.126859 1.126304 11 6 0 -0.429786 1.361720 -0.467998 12 1 0 -0.360531 2.450837 -0.328473 13 1 0 -0.131562 1.016875 -1.470178 14 6 0 -0.361181 -1.353230 -0.582404 15 1 0 -0.096073 -0.914982 -1.557842 16 1 0 -0.197186 -2.439547 -0.527555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100115 0.000000 3 H 1.099014 1.857201 0.000000 4 C 1.380971 2.162861 2.145406 0.000000 5 H 2.162327 2.510337 3.103642 1.100048 0.000000 6 H 2.143077 3.094222 2.453623 1.101052 1.855527 7 C 2.701076 2.733534 3.391134 3.054084 3.328440 8 H 3.420318 3.104111 4.146008 3.896673 3.983793 9 C 3.015018 3.303987 3.839042 2.694137 2.738532 10 H 3.866160 3.977090 4.797628 3.400053 3.091875 11 C 2.847624 3.543598 3.487906 2.114453 2.424909 12 H 3.637235 4.338234 4.296622 2.563413 2.580040 13 H 2.876461 3.763462 3.167841 2.405948 3.096097 14 C 2.121794 2.400266 2.394793 2.893018 3.567622 15 H 2.404055 3.067087 2.352987 2.938510 3.812765 16 H 2.561258 2.531145 2.582972 3.663753 4.338594 6 7 8 9 10 6 H 0.000000 7 C 3.915750 0.000000 8 H 4.859479 1.101696 0.000000 9 C 3.421932 1.399338 2.169784 0.000000 10 H 4.151852 2.165235 2.489079 1.102917 0.000000 11 C 2.428620 2.401796 3.395960 1.381468 2.162392 12 H 2.610848 3.394150 4.294457 2.145743 2.480480 13 H 2.416655 2.740438 3.832635 2.177975 3.127576 14 C 3.577417 1.370584 2.162642 2.371859 3.369280 15 H 3.290660 2.177694 3.131426 2.718252 3.811356 16 H 4.363268 2.134242 2.483850 3.368050 4.272978 11 12 13 14 15 11 C 0.000000 12 H 1.100200 0.000000 13 H 1.101009 1.847205 0.000000 14 C 2.718225 3.812533 2.541312 0.000000 15 H 2.546074 3.593052 1.934170 1.101736 0.000000 16 H 3.808842 4.897160 3.583253 1.099994 1.842828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361059 0.839816 -0.247379 2 1 0 1.135807 1.397928 -1.168263 3 1 0 1.835637 1.426259 0.551804 4 6 0 1.527887 -0.530828 -0.271523 5 1 0 1.423285 -1.095550 -1.209742 6 1 0 2.174369 -1.002936 0.484447 7 6 0 -1.324426 0.559691 -0.321610 8 1 0 -1.945488 1.028197 -1.101686 9 6 0 -1.149462 -0.828619 -0.310143 10 1 0 -1.646288 -1.442737 -1.079850 11 6 0 -0.222442 -1.389726 0.546739 12 1 0 0.009268 -2.461806 0.460739 13 1 0 -0.001148 -0.959755 1.535866 14 6 0 -0.556146 1.307897 0.531874 15 1 0 -0.251921 0.958085 1.531325 16 1 0 -0.552340 2.402932 0.427613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4895471 3.8353474 2.5192077 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 142.6441067576 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.003345 0.004564 0.013655 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113789252238 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 0.000212031 -0.002949774 -0.000263088 2 1 -0.000225153 0.000962969 -0.000225157 3 1 0.000819289 -0.001174044 -0.000452938 4 6 -0.000226089 0.001667370 -0.001423743 5 1 -0.000623872 -0.000827278 -0.000487530 6 1 -0.002385191 0.001281723 -0.000710579 7 6 -0.007436544 0.010424649 0.005264323 8 1 0.001280728 0.000707168 -0.000949834 9 6 -0.005929700 0.001006972 0.001882671 10 1 0.001582942 -0.000561512 -0.001138214 11 6 0.001370187 0.010689709 0.003090040 12 1 0.000612061 0.000088134 -0.000074721 13 1 0.000801106 0.000744064 0.001243107 14 6 0.009386034 -0.020762393 -0.006689605 15 1 0.000174394 -0.000097310 0.001703776 16 1 0.000587775 -0.001200447 -0.000768508 ------------------------------------------------------------------- Cartesian Forces: Max 0.020762393 RMS 0.004478519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017044611 RMS 0.003121716 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06954 -0.00528 0.00722 0.00900 0.01253 Eigenvalues --- 0.01777 0.01782 0.02102 0.02707 0.02888 Eigenvalues --- 0.03179 0.03228 0.03773 0.04417 0.04462 Eigenvalues --- 0.04987 0.05075 0.05237 0.05360 0.05955 Eigenvalues --- 0.06527 0.06748 0.07193 0.07807 0.09400 Eigenvalues --- 0.11636 0.12137 0.12647 0.33684 0.34014 Eigenvalues --- 0.34573 0.34584 0.34637 0.34657 0.36121 Eigenvalues --- 0.36703 0.36817 0.37470 0.47252 0.48899 Eigenvalues --- 0.52320 0.74086 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D36 1 -0.54493 -0.53112 -0.30527 -0.19233 -0.16721 D8 D43 A12 A26 D3 1 -0.15257 0.14968 0.14346 0.14335 -0.13779 RFO step: Lambda0=2.486059366D-05 Lambda=-9.87075987D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.10332478 RMS(Int)= 0.00531586 Iteration 2 RMS(Cart)= 0.00599612 RMS(Int)= 0.00203159 Iteration 3 RMS(Cart)= 0.00001673 RMS(Int)= 0.00203155 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00203155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07892 -0.00070 0.00000 0.00263 0.00263 2.08155 R2 2.07684 0.00126 0.00000 0.00069 0.00069 2.07753 R3 2.60966 0.00698 0.00000 0.01228 0.01207 2.62173 R4 4.00961 0.00031 0.00000 -0.08299 -0.08261 3.92700 R5 2.07879 -0.00069 0.00000 -0.00102 -0.00102 2.07777 R6 2.08069 -0.00010 0.00000 -0.00559 -0.00559 2.07509 R7 3.99574 -0.00114 0.00000 0.06422 0.06398 4.05972 R8 2.08190 -0.00167 0.00000 -0.00012 -0.00012 2.08178 R9 2.64437 0.00733 0.00000 0.02441 0.02438 2.66874 R10 2.59003 0.01704 0.00000 0.04976 0.04798 2.63801 R11 2.08421 -0.00192 0.00000 -0.00514 -0.00514 2.07907 R12 2.61060 0.00434 0.00000 0.00123 0.00307 2.61367 R13 2.07908 0.00012 0.00000 -0.00474 -0.00474 2.07434 R14 2.08060 -0.00115 0.00000 -0.00276 -0.00276 2.07784 R15 2.08198 -0.00151 0.00000 -0.00255 -0.00255 2.07943 R16 2.07869 0.00123 0.00000 -0.00211 -0.00211 2.07657 A1 2.01132 0.00007 0.00000 0.00358 0.00403 2.01536 A2 2.11020 -0.00327 0.00000 -0.07192 -0.07380 2.03640 A3 1.58130 0.00061 0.00000 0.04653 0.05289 1.63418 A4 2.08308 0.00298 0.00000 0.05348 0.05534 2.13842 A5 1.57620 -0.00203 0.00000 -0.05200 -0.05277 1.52343 A6 1.91191 0.00184 0.00000 0.03990 0.03503 1.94694 A7 2.10941 -0.00244 0.00000 -0.02110 -0.01763 2.09177 A8 2.07659 0.00207 0.00000 0.02178 0.02064 2.09722 A9 1.87172 0.00652 0.00000 0.07285 0.06671 1.93842 A10 2.00567 0.00032 0.00000 0.01242 0.01028 2.01596 A11 1.61362 -0.00353 0.00000 -0.08099 -0.08052 1.53310 A12 1.61698 -0.00329 0.00000 -0.02477 -0.02115 1.59583 A13 2.09231 -0.00324 0.00000 -0.05603 -0.05439 2.03793 A14 2.12325 -0.00366 0.00000 -0.06364 -0.06150 2.06175 A15 2.05602 0.00671 0.00000 0.11599 0.11209 2.16812 A16 2.08332 -0.00115 0.00000 -0.02730 -0.02747 2.05585 A17 2.08513 0.00245 0.00000 0.04690 0.04699 2.13211 A18 2.10481 -0.00154 0.00000 -0.02218 -0.02245 2.08236 A19 1.72183 -0.00309 0.00000 -0.01487 -0.02102 1.70081 A20 1.76321 0.00286 0.00000 0.03703 0.03994 1.80316 A21 1.59345 -0.00146 0.00000 -0.07326 -0.07260 1.52085 A22 2.08131 0.00169 0.00000 0.02870 0.02789 2.10920 A23 2.13352 -0.00051 0.00000 -0.01477 -0.01513 2.11839 A24 1.99154 -0.00046 0.00000 0.00648 0.00676 1.99830 A25 1.72882 -0.00567 0.00000 -0.03901 -0.04005 1.68877 A26 1.58441 0.00037 0.00000 -0.01372 -0.01711 1.56730 A27 1.75349 0.00341 0.00000 0.05198 0.05299 1.80647 A28 2.14881 -0.00264 0.00000 -0.06182 -0.06429 2.08451 A29 2.07871 0.00396 0.00000 0.04971 0.05167 2.13039 A30 1.98352 -0.00052 0.00000 0.01197 0.01235 1.99587 D1 -0.01703 0.00021 0.00000 0.03962 0.04050 0.02348 D2 2.65546 0.00020 0.00000 0.07467 0.07657 2.73204 D3 -1.82778 0.00127 0.00000 0.10072 0.10512 -1.72267 D4 -2.72348 0.00073 0.00000 0.07727 0.07623 -2.64726 D5 -0.05099 0.00072 0.00000 0.11231 0.11230 0.06131 D6 1.74895 0.00179 0.00000 0.13836 0.14084 1.88979 D7 1.78121 0.00062 0.00000 0.09031 0.09129 1.87250 D8 -1.82948 0.00061 0.00000 0.12535 0.12736 -1.70212 D9 -0.02955 0.00168 0.00000 0.15140 0.15590 0.12636 D10 1.19683 0.00302 0.00000 -0.05880 -0.05603 1.14079 D11 -2.92663 -0.00029 0.00000 -0.12941 -0.12777 -3.05440 D12 -0.93289 -0.00041 0.00000 -0.11494 -0.11365 -1.04654 D13 -3.07494 0.00307 0.00000 -0.05545 -0.05393 -3.12887 D14 -0.91521 -0.00025 0.00000 -0.12606 -0.12567 -1.04088 D15 1.07853 -0.00037 0.00000 -0.11159 -0.11155 0.96698 D16 -0.95488 0.00587 0.00000 -0.01034 -0.00885 -0.96373 D17 1.20485 0.00255 0.00000 -0.08095 -0.08059 1.12426 D18 -3.08460 0.00243 0.00000 -0.06648 -0.06647 3.13212 D19 0.99015 -0.00340 0.00000 -0.20930 -0.20674 0.78342 D20 3.12333 -0.00174 0.00000 -0.17244 -0.17189 2.95144 D21 -1.15491 -0.00221 0.00000 -0.17802 -0.17837 -1.33328 D22 -1.16405 -0.00103 0.00000 -0.17281 -0.16927 -1.33332 D23 0.96912 0.00063 0.00000 -0.13595 -0.13442 0.83470 D24 2.97407 0.00016 0.00000 -0.14153 -0.14090 2.83317 D25 3.11035 -0.00087 0.00000 -0.17780 -0.17589 2.93447 D26 -1.03966 0.00079 0.00000 -0.14094 -0.14104 -1.18070 D27 0.96529 0.00032 0.00000 -0.14653 -0.14752 0.81777 D28 -0.01110 0.00059 0.00000 0.04393 0.04346 0.03236 D29 2.98055 -0.00139 0.00000 0.02262 0.02048 3.00102 D30 -2.99234 0.00221 0.00000 0.07483 0.07477 -2.91757 D31 -0.00069 0.00023 0.00000 0.05352 0.05178 0.05110 D32 -1.88594 -0.00212 0.00000 -0.04038 -0.04149 -1.92743 D33 2.70574 0.00190 0.00000 0.01753 0.01634 2.72208 D34 -0.01124 -0.00029 0.00000 0.01397 0.01399 0.00275 D35 1.09228 -0.00371 0.00000 -0.07071 -0.07220 1.02008 D36 -0.59922 0.00032 0.00000 -0.01279 -0.01437 -0.61359 D37 2.96698 -0.00187 0.00000 -0.01635 -0.01672 2.95026 D38 -1.11781 0.00459 0.00000 0.09739 0.09920 -1.01862 D39 -3.00058 0.00257 0.00000 0.05283 0.05510 -2.94548 D40 0.57638 0.00069 0.00000 -0.00403 -0.00344 0.57294 D41 1.87195 0.00263 0.00000 0.07546 0.07556 1.94751 D42 -0.01082 0.00060 0.00000 0.03090 0.03146 0.02064 D43 -2.71704 -0.00127 0.00000 -0.02595 -0.02708 -2.74413 Item Value Threshold Converged? Maximum Force 0.017045 0.000450 NO RMS Force 0.003122 0.000300 NO Maximum Displacement 0.375110 0.001800 NO RMS Displacement 0.102607 0.001200 NO Predicted change in Energy=-7.595609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421087 -0.674383 0.275627 2 1 0 1.235442 -1.163791 1.244820 3 1 0 1.989817 -1.269340 -0.453215 4 6 0 1.421180 0.712956 0.268297 5 1 0 1.263411 1.265185 1.205884 6 1 0 1.956729 1.260503 -0.518585 7 6 0 -1.213154 -0.762678 0.220513 8 1 0 -1.797926 -1.347956 0.947893 9 6 0 -1.278669 0.643308 0.335967 10 1 0 -1.878845 1.063187 1.156895 11 6 0 -0.467707 1.481632 -0.407339 12 1 0 -0.402314 2.552564 -0.175487 13 1 0 -0.149411 1.215374 -1.425571 14 6 0 -0.303981 -1.442211 -0.592127 15 1 0 -0.008879 -1.003942 -1.557364 16 1 0 -0.162200 -2.529896 -0.526030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101507 0.000000 3 H 1.099381 1.861060 0.000000 4 C 1.387358 2.123740 2.184817 0.000000 5 H 2.156887 2.429449 3.115139 1.099508 0.000000 6 H 2.159044 3.083351 2.530904 1.098091 1.858630 7 C 2.636296 2.684347 3.312044 3.019849 3.349113 8 H 3.356737 3.053425 4.039342 3.882248 4.033218 9 C 3.004768 3.226821 3.868337 2.701595 2.757835 10 H 3.832145 3.829614 4.795798 3.435466 3.149122 11 C 2.946589 3.553675 3.689088 2.148311 2.376153 12 H 3.733830 4.302419 4.517341 2.627971 2.517969 13 H 2.988598 3.835262 3.419880 2.363973 2.987156 14 C 2.078080 2.412824 2.304494 2.891584 3.608262 15 H 2.348034 3.070198 2.298774 2.885453 3.795154 16 H 2.567563 2.637339 2.495091 3.695150 4.408461 6 7 8 9 10 6 H 0.000000 7 C 3.832452 0.000000 8 H 4.801255 1.101631 0.000000 9 C 3.402792 1.412239 2.146908 0.000000 10 H 4.190202 2.157253 2.421537 1.100196 0.000000 11 C 2.437040 2.446796 3.407741 1.383094 2.147844 12 H 2.711498 3.435856 4.292293 2.162139 2.484679 13 H 2.293575 2.784570 3.862848 2.169216 3.111789 14 C 3.524328 1.395974 2.147654 2.482089 3.437484 15 H 3.173387 2.160863 3.097635 2.812561 3.890629 16 H 4.342469 2.187439 2.499006 3.472573 4.323118 11 12 13 14 15 11 C 0.000000 12 H 1.097692 0.000000 13 H 1.099546 1.847903 0.000000 14 C 2.934248 4.017647 2.789495 0.000000 15 H 2.776897 3.835767 2.227663 1.100385 0.000000 16 H 4.024894 5.100190 3.851803 1.098876 1.848159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548912 -0.292764 -0.288652 2 1 0 1.655911 0.166567 -1.284084 3 1 0 2.374176 -0.100733 0.411850 4 6 0 0.749196 -1.423503 -0.207136 5 1 0 0.279097 -1.827936 -1.115078 6 1 0 0.889982 -2.140959 0.612157 7 6 0 -0.550080 1.302051 -0.259390 8 1 0 -0.707859 2.081545 -1.021679 9 6 0 -1.417117 0.188042 -0.300005 10 1 0 -2.169350 0.152445 -1.102073 11 6 0 -1.220145 -0.927510 0.493527 12 1 0 -1.789911 -1.849529 0.319812 13 1 0 -0.781887 -0.844962 1.498573 14 6 0 0.604014 1.370616 0.522984 15 1 0 0.615795 0.889619 1.512605 16 1 0 1.345373 2.172349 0.399946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2240545 3.9535877 2.4385606 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 141.9763443191 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.927835 -0.000869 -0.003338 0.372976 Ang= -43.80 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) = 0.114374244584 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.000574342 0.003088589 0.004935748 2 1 0.000335294 -0.003358548 -0.000779146 3 1 0.002930898 0.003070588 -0.000041416 4 6 0.000953534 -0.002764198 -0.002328396 5 1 0.000895886 -0.000353763 0.000154205 6 1 -0.000346527 0.000459631 -0.000724247 7 6 0.004103357 0.004399246 -0.002900368 8 1 -0.000399910 -0.000403705 0.000733124 9 6 0.005509340 -0.016000588 -0.008546306 10 1 -0.001008686 -0.000340557 0.000495422 11 6 0.000365182 -0.009392157 0.001089349 12 1 -0.000125000 -0.000290421 0.001166529 13 1 -0.000720322 -0.000857354 -0.000811588 14 6 -0.011071719 0.021030115 0.006607436 15 1 0.000142526 0.000075148 -0.001848741 16 1 -0.002138193 0.001637975 0.002798395 ------------------------------------------------------------------- Cartesian Forces: Max 0.021030115 RMS 0.005012952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022452342 RMS 0.004030961 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06926 -0.00581 0.00742 0.00849 0.01276 Eigenvalues --- 0.01770 0.01783 0.02175 0.02703 0.02886 Eigenvalues --- 0.03172 0.03207 0.03840 0.04439 0.04568 Eigenvalues --- 0.04962 0.05059 0.05213 0.05334 0.05906 Eigenvalues --- 0.06704 0.06773 0.07202 0.07655 0.11091 Eigenvalues --- 0.11648 0.12302 0.12714 0.33843 0.34089 Eigenvalues --- 0.34582 0.34604 0.34642 0.34656 0.36116 Eigenvalues --- 0.36715 0.36838 0.37469 0.47785 0.49040 Eigenvalues --- 0.52691 0.74694 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D36 1 0.54570 0.52146 0.31019 0.18923 0.16267 D8 D43 A26 A12 D3 1 0.16115 -0.15118 -0.14796 -0.14565 0.14052 RFO step: Lambda0=1.778294300D-04 Lambda=-8.49821972D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.08996673 RMS(Int)= 0.00417462 Iteration 2 RMS(Cart)= 0.00489524 RMS(Int)= 0.00171360 Iteration 3 RMS(Cart)= 0.00001351 RMS(Int)= 0.00171358 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00171358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08155 0.00075 0.00000 -0.00028 -0.00028 2.08126 R2 2.07753 -0.00012 0.00000 0.00484 0.00484 2.08237 R3 2.62173 -0.00753 0.00000 -0.00661 -0.00776 2.61397 R4 3.92700 0.00293 0.00000 -0.02495 -0.02348 3.90352 R5 2.07777 -0.00017 0.00000 0.00045 0.00045 2.07822 R6 2.07509 0.00058 0.00000 0.00513 0.00513 2.08022 R7 4.05972 -0.00169 0.00000 -0.08731 -0.08987 3.96985 R8 2.08178 0.00091 0.00000 -0.00415 -0.00415 2.07763 R9 2.66874 -0.02245 0.00000 -0.04264 -0.04129 2.62746 R10 2.63801 -0.01761 0.00000 -0.04849 -0.04587 2.59213 R11 2.07907 0.00079 0.00000 0.00477 0.00477 2.08384 R12 2.61367 -0.00565 0.00000 0.00188 0.00076 2.61443 R13 2.07434 -0.00004 0.00000 0.00604 0.00604 2.08038 R14 2.07784 0.00075 0.00000 0.00239 0.00239 2.08023 R15 2.07943 0.00169 0.00000 0.00957 0.00957 2.08900 R16 2.07657 -0.00173 0.00000 0.00064 0.00064 2.07722 A1 2.01536 -0.00052 0.00000 -0.01322 -0.01537 1.99999 A2 2.03640 0.00461 0.00000 0.05512 0.05632 2.09272 A3 1.63418 0.00004 0.00000 0.03169 0.03121 1.66539 A4 2.13842 -0.00392 0.00000 -0.06197 -0.06138 2.07704 A5 1.52343 0.00627 0.00000 0.07344 0.07434 1.59777 A6 1.94694 -0.00668 0.00000 -0.06130 -0.06218 1.88476 A7 2.09177 -0.00002 0.00000 0.00460 0.00346 2.09523 A8 2.09722 0.00064 0.00000 -0.01089 -0.00893 2.08829 A9 1.93842 -0.00496 0.00000 -0.01310 -0.01851 1.91992 A10 2.01596 -0.00019 0.00000 -0.00620 -0.00693 2.00902 A11 1.53310 0.00340 0.00000 0.01060 0.01480 1.54790 A12 1.59583 0.00080 0.00000 0.03315 0.03347 1.62930 A13 2.03793 0.00342 0.00000 0.05905 0.05898 2.09691 A14 2.06175 0.00343 0.00000 0.05084 0.04990 2.11165 A15 2.16812 -0.00671 0.00000 -0.10938 -0.10828 2.05983 A16 2.05585 -0.00034 0.00000 0.00188 0.00289 2.05874 A17 2.13211 -0.00039 0.00000 0.01163 0.00874 2.14086 A18 2.08236 0.00089 0.00000 -0.01627 -0.01445 2.06791 A19 1.70081 0.00605 0.00000 0.12164 0.12034 1.82115 A20 1.80316 -0.00392 0.00000 -0.02926 -0.02606 1.77709 A21 1.52085 -0.00040 0.00000 -0.02216 -0.02367 1.49718 A22 2.10920 -0.00133 0.00000 -0.04777 -0.04666 2.06254 A23 2.11839 -0.00034 0.00000 0.01317 0.01017 2.12856 A24 1.99830 0.00095 0.00000 0.00855 0.00751 2.00581 A25 1.68877 0.00960 0.00000 0.11008 0.10798 1.79675 A26 1.56730 -0.00142 0.00000 0.00052 0.00059 1.56789 A27 1.80647 -0.00475 0.00000 -0.04627 -0.04543 1.76105 A28 2.08451 0.00171 0.00000 0.02286 0.02075 2.10526 A29 2.13039 -0.00466 0.00000 -0.04506 -0.04436 2.08603 A30 1.99587 0.00156 0.00000 -0.00369 -0.00445 1.99142 D1 0.02348 0.00024 0.00000 0.10014 0.09981 0.12328 D2 2.73204 0.00132 0.00000 0.06585 0.06681 2.79885 D3 -1.72267 -0.00079 0.00000 0.09311 0.09170 -1.63097 D4 -2.64726 -0.00018 0.00000 0.14944 0.14908 -2.49818 D5 0.06131 0.00091 0.00000 0.11515 0.11608 0.17739 D6 1.88979 -0.00121 0.00000 0.14241 0.14097 2.03075 D7 1.87250 -0.00140 0.00000 0.13132 0.12763 2.00014 D8 -1.70212 -0.00032 0.00000 0.09703 0.09464 -1.60748 D9 0.12636 -0.00243 0.00000 0.12430 0.11952 0.24588 D10 1.14079 -0.00094 0.00000 -0.08342 -0.08584 1.05496 D11 -3.05440 0.00120 0.00000 -0.05331 -0.05384 -3.10824 D12 -1.04654 0.00193 0.00000 -0.06201 -0.06266 -1.10920 D13 -3.12887 -0.00116 0.00000 -0.09388 -0.09433 3.05999 D14 -1.04088 0.00098 0.00000 -0.06377 -0.06233 -1.10321 D15 0.96698 0.00171 0.00000 -0.07246 -0.07115 0.89583 D16 -0.96373 -0.00407 0.00000 -0.14197 -0.14327 -1.10701 D17 1.12426 -0.00192 0.00000 -0.11186 -0.11128 1.01299 D18 3.13212 -0.00119 0.00000 -0.12055 -0.12009 3.01203 D19 0.78342 0.00034 0.00000 -0.14354 -0.14616 0.63725 D20 2.95144 -0.00007 0.00000 -0.15865 -0.15931 2.79212 D21 -1.33328 0.00060 0.00000 -0.15665 -0.15762 -1.49091 D22 -1.33332 -0.00015 0.00000 -0.15060 -0.15256 -1.48588 D23 0.83470 -0.00056 0.00000 -0.16571 -0.16571 0.66899 D24 2.83317 0.00011 0.00000 -0.16371 -0.16402 2.66915 D25 2.93447 0.00003 0.00000 -0.14351 -0.14563 2.78884 D26 -1.18070 -0.00038 0.00000 -0.15861 -0.15877 -1.33947 D27 0.81777 0.00029 0.00000 -0.15662 -0.15708 0.66069 D28 0.03236 -0.00039 0.00000 0.00761 0.00934 0.04170 D29 3.00102 0.00076 0.00000 -0.01246 -0.01012 2.99090 D30 -2.91757 -0.00169 0.00000 -0.00253 -0.00023 -2.91779 D31 0.05110 -0.00053 0.00000 -0.02260 -0.01969 0.03141 D32 -1.92743 0.00200 0.00000 -0.00654 -0.00305 -1.93048 D33 2.72208 -0.00212 0.00000 -0.07373 -0.07317 2.64891 D34 0.00275 0.00131 0.00000 -0.00140 -0.00149 0.00126 D35 1.02008 0.00329 0.00000 0.00424 0.00732 1.02740 D36 -0.61359 -0.00083 0.00000 -0.06294 -0.06280 -0.67640 D37 2.95026 0.00260 0.00000 0.00939 0.00888 2.95914 D38 -1.01862 -0.00291 0.00000 0.06805 0.06886 -0.94976 D39 -2.94548 -0.00180 0.00000 0.03759 0.03857 -2.90691 D40 0.57294 0.00028 0.00000 0.11831 0.11821 0.69115 D41 1.94751 -0.00186 0.00000 0.04947 0.05098 1.99849 D42 0.02064 -0.00074 0.00000 0.01901 0.02069 0.04133 D43 -2.74413 0.00133 0.00000 0.09974 0.10033 -2.64380 Item Value Threshold Converged? Maximum Force 0.022452 0.000450 NO RMS Force 0.004031 0.000300 NO Maximum Displacement 0.288803 0.001800 NO RMS Displacement 0.089550 0.001200 NO Predicted change in Energy=-6.560395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431742 -0.668170 0.315331 2 1 0 1.243153 -1.131347 1.296599 3 1 0 2.049404 -1.274382 -0.366778 4 6 0 1.456184 0.709746 0.196421 5 1 0 1.403870 1.341058 1.095396 6 1 0 1.950397 1.172771 -0.671413 7 6 0 -1.287316 -0.792937 0.219101 8 1 0 -1.909711 -1.413941 0.879201 9 6 0 -1.325433 0.592964 0.324049 10 1 0 -1.962080 1.034683 1.108625 11 6 0 -0.444116 1.417488 -0.352335 12 1 0 -0.386479 2.474891 -0.051447 13 1 0 -0.132066 1.212144 -1.387828 14 6 0 -0.308518 -1.353381 -0.561548 15 1 0 -0.009907 -0.881304 -1.515486 16 1 0 -0.144545 -2.439772 -0.527711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101357 0.000000 3 H 1.101941 1.854003 0.000000 4 C 1.383253 2.155319 2.146129 0.000000 5 H 2.155521 2.485779 3.065158 1.099748 0.000000 6 H 2.152146 3.111628 2.468029 1.100806 1.857048 7 C 2.723619 2.771064 3.421805 3.128156 3.544616 8 H 3.469788 3.192903 4.152895 4.038005 4.314693 9 C 3.031921 3.242951 3.918386 2.786992 2.933209 10 H 3.879052 3.873053 4.858045 3.552778 3.379890 11 C 2.883503 3.473100 3.669335 2.100756 2.348791 12 H 3.649560 4.180656 4.482189 2.563705 2.409602 13 H 2.980239 3.819597 3.461816 2.298866 2.922690 14 C 2.065655 2.430985 2.367271 2.818720 3.596906 15 H 2.340015 3.088770 2.390565 2.758893 3.708688 16 H 2.516739 2.639278 2.489467 3.606406 4.396218 6 7 8 9 10 6 H 0.000000 7 C 3.890991 0.000000 8 H 4.898563 1.099433 0.000000 9 C 3.472490 1.390391 2.162693 0.000000 10 H 4.300591 2.141671 2.459906 1.102721 0.000000 11 C 2.428043 2.433825 3.417842 1.383494 2.141298 12 H 2.746064 3.400501 4.278944 2.136419 2.429503 13 H 2.202602 2.817298 3.898174 2.176702 3.100438 14 C 3.390607 1.371698 2.154819 2.367838 3.350611 15 H 2.962175 2.156009 3.102818 2.699623 3.790507 16 H 4.178505 2.139093 2.479424 3.364145 4.248866 11 12 13 14 15 11 C 0.000000 12 H 1.100889 0.000000 13 H 1.100811 1.856117 0.000000 14 C 2.782063 3.862894 2.701073 0.000000 15 H 2.612643 3.680933 2.100892 1.105451 0.000000 16 H 3.872848 4.943609 3.751859 1.099216 1.850039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392081 0.755527 -0.334368 2 1 0 1.164601 1.164987 -1.331154 3 1 0 1.963688 1.433101 0.320179 4 6 0 1.523244 -0.610868 -0.163629 5 1 0 1.516413 -1.278213 -1.037728 6 1 0 2.054994 -1.000983 0.717749 7 6 0 -1.328113 0.674200 -0.224672 8 1 0 -1.999069 1.219779 -0.903580 9 6 0 -1.259552 -0.713516 -0.276904 10 1 0 -1.863169 -1.232583 -1.039932 11 6 0 -0.314679 -1.441310 0.424230 12 1 0 -0.176744 -2.501859 0.163144 13 1 0 -0.015498 -1.173146 1.449103 14 6 0 -0.392545 1.337740 0.527647 15 1 0 -0.054790 0.926839 1.496721 16 1 0 -0.313036 2.431441 0.451673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5295985 3.8150534 2.4442214 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 142.4282036025 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.940789 -0.009262 -0.003824 -0.338844 Ang= -39.63 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) = 0.113739370905 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.007526358 -0.014619575 -0.003406382 2 1 0.000293474 0.000640189 -0.000303133 3 1 -0.000883132 -0.000856728 -0.000612969 4 6 -0.010421585 0.014814322 0.001658668 5 1 0.000961381 0.000051289 0.001006186 6 1 0.001160078 -0.000131208 0.000789269 7 6 -0.008841653 0.016492088 0.010385756 8 1 -0.000518354 0.000328221 0.000578547 9 6 -0.008282225 -0.001287719 0.010842435 10 1 -0.001284678 0.000466578 -0.000066437 11 6 0.012710097 0.002401789 -0.003139160 12 1 0.000626804 0.000141843 -0.001726632 13 1 -0.003565585 0.000181327 -0.001502083 14 6 0.026014463 -0.015923070 -0.014429740 15 1 -0.000812188 -0.001165120 0.000433775 16 1 0.000369459 -0.001534227 -0.000508101 ------------------------------------------------------------------- Cartesian Forces: Max 0.026014463 RMS 0.007369230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025708602 RMS 0.004013434 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07412 -0.00234 0.00747 0.00955 0.01287 Eigenvalues --- 0.01781 0.01817 0.02144 0.02761 0.02893 Eigenvalues --- 0.03208 0.03233 0.03979 0.04489 0.04582 Eigenvalues --- 0.05066 0.05103 0.05229 0.05379 0.05768 Eigenvalues --- 0.06706 0.06810 0.07251 0.07771 0.11607 Eigenvalues --- 0.11676 0.12692 0.13155 0.33861 0.34156 Eigenvalues --- 0.34585 0.34616 0.34655 0.34657 0.36152 Eigenvalues --- 0.36718 0.36881 0.37470 0.48142 0.49414 Eigenvalues --- 0.53525 0.74911 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D43 1 -0.54644 -0.51871 -0.26658 -0.19306 0.17598 D36 A12 D40 A26 A3 1 -0.16257 0.15396 0.15272 0.15245 0.14167 RFO step: Lambda0=2.264441258D-03 Lambda=-5.29078214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08625440 RMS(Int)= 0.00393293 Iteration 2 RMS(Cart)= 0.00492954 RMS(Int)= 0.00130533 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00130533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08126 -0.00059 0.00000 -0.00130 -0.00130 2.07997 R2 2.08237 0.00036 0.00000 -0.00222 -0.00222 2.08015 R3 2.61397 0.01386 0.00000 0.00627 0.00541 2.61938 R4 3.90352 -0.00978 0.00000 0.04677 0.04701 3.95054 R5 2.07822 0.00081 0.00000 0.00034 0.00034 2.07856 R6 2.08022 -0.00016 0.00000 -0.00143 -0.00143 2.07880 R7 3.96985 -0.00476 0.00000 0.01938 0.01849 3.98835 R8 2.07763 0.00046 0.00000 0.00230 0.00230 2.07993 R9 2.62746 0.00260 0.00000 0.01007 0.01096 2.63842 R10 2.59213 0.02571 0.00000 0.01291 0.01425 2.60638 R11 2.08384 0.00088 0.00000 -0.00155 -0.00155 2.08229 R12 2.61443 0.00879 0.00000 -0.00061 -0.00102 2.61341 R13 2.08038 -0.00030 0.00000 -0.00229 -0.00229 2.07809 R14 2.08023 0.00037 0.00000 -0.00018 -0.00018 2.08006 R15 2.08900 -0.00109 0.00000 -0.00503 -0.00503 2.08397 R16 2.07722 0.00156 0.00000 0.00024 0.00024 2.07745 A1 1.99999 0.00017 0.00000 0.00849 0.00743 2.00741 A2 2.09272 -0.00234 0.00000 -0.00980 -0.00877 2.08395 A3 1.66539 0.00136 0.00000 -0.04653 -0.04518 1.62021 A4 2.07704 0.00211 0.00000 0.01607 0.01622 2.09325 A5 1.59777 -0.00365 0.00000 -0.01700 -0.01444 1.58333 A6 1.88476 0.00230 0.00000 0.03260 0.02741 1.91218 A7 2.09523 0.00139 0.00000 -0.00447 -0.00482 2.09041 A8 2.08829 -0.00237 0.00000 0.00405 0.00523 2.09352 A9 1.91992 0.00282 0.00000 0.01170 0.00547 1.92538 A10 2.00902 0.00021 0.00000 0.00194 0.00175 2.01077 A11 1.54790 -0.00239 0.00000 0.01481 0.01819 1.56609 A12 1.62930 0.00125 0.00000 -0.03035 -0.02859 1.60071 A13 2.09691 -0.00395 0.00000 -0.02130 -0.02126 2.07565 A14 2.11165 -0.00262 0.00000 -0.01665 -0.01665 2.09500 A15 2.05983 0.00664 0.00000 0.03922 0.03903 2.09887 A16 2.05874 0.00103 0.00000 0.00275 0.00352 2.06226 A17 2.14086 -0.00229 0.00000 -0.01088 -0.01284 2.12801 A18 2.06791 0.00129 0.00000 0.00939 0.01047 2.07838 A19 1.82115 -0.00381 0.00000 -0.05186 -0.05458 1.76657 A20 1.77709 0.00114 0.00000 0.00017 0.00230 1.77939 A21 1.49718 0.00384 0.00000 0.03251 0.03255 1.52973 A22 2.06254 0.00019 0.00000 0.01959 0.02027 2.08280 A23 2.12856 0.00005 0.00000 -0.00646 -0.00673 2.12184 A24 2.00581 -0.00063 0.00000 -0.00428 -0.00457 2.00124 A25 1.79675 -0.00935 0.00000 -0.02826 -0.03059 1.76616 A26 1.56789 0.00425 0.00000 -0.01004 -0.00957 1.55832 A27 1.76105 0.00319 0.00000 0.00771 0.00911 1.77015 A28 2.10526 -0.00120 0.00000 0.00421 0.00412 2.10938 A29 2.08603 0.00330 0.00000 0.00840 0.00846 2.09449 A30 1.99142 -0.00105 0.00000 0.00221 0.00198 1.99340 D1 0.12328 0.00092 0.00000 -0.10503 -0.10523 0.01805 D2 2.79885 -0.00088 0.00000 -0.10082 -0.09951 2.69933 D3 -1.63097 0.00139 0.00000 -0.12908 -0.12926 -1.76024 D4 -2.49818 0.00099 0.00000 -0.13889 -0.14020 -2.63838 D5 0.17739 -0.00081 0.00000 -0.13469 -0.13449 0.04290 D6 2.03075 0.00146 0.00000 -0.16294 -0.16424 1.86652 D7 2.00014 0.00305 0.00000 -0.14605 -0.14787 1.85226 D8 -1.60748 0.00125 0.00000 -0.14185 -0.14216 -1.74964 D9 0.24588 0.00352 0.00000 -0.17011 -0.17191 0.07398 D10 1.05496 0.00168 0.00000 0.12962 0.12887 1.18383 D11 -3.10824 0.00029 0.00000 0.12741 0.12704 -2.98120 D12 -1.10920 0.00038 0.00000 0.12821 0.12777 -0.98143 D13 3.05999 0.00152 0.00000 0.13274 0.13255 -3.09065 D14 -1.10321 0.00014 0.00000 0.13054 0.13072 -0.97249 D15 0.89583 0.00023 0.00000 0.13134 0.13145 1.02728 D16 -1.10701 0.00287 0.00000 0.15075 0.15055 -0.95646 D17 1.01299 0.00149 0.00000 0.14854 0.14872 1.16171 D18 3.01203 0.00158 0.00000 0.14934 0.14945 -3.12171 D19 0.63725 0.00275 0.00000 0.17920 0.17786 0.81512 D20 2.79212 0.00187 0.00000 0.17933 0.17917 2.97129 D21 -1.49091 0.00200 0.00000 0.18134 0.18125 -1.30966 D22 -1.48588 0.00168 0.00000 0.17560 0.17425 -1.31163 D23 0.66899 0.00079 0.00000 0.17573 0.17555 0.84455 D24 2.66915 0.00092 0.00000 0.17775 0.17763 2.84678 D25 2.78884 0.00159 0.00000 0.17292 0.17188 2.96073 D26 -1.33947 0.00071 0.00000 0.17305 0.17319 -1.16628 D27 0.66069 0.00084 0.00000 0.17506 0.17527 0.83596 D28 0.04170 0.00028 0.00000 -0.02167 -0.02130 0.02040 D29 2.99090 0.00061 0.00000 -0.01289 -0.01305 2.97785 D30 -2.91779 0.00004 0.00000 -0.02778 -0.02654 -2.94434 D31 0.03141 0.00037 0.00000 -0.01899 -0.01829 0.01312 D32 -1.93048 0.00011 0.00000 -0.00461 -0.00483 -1.93531 D33 2.64891 0.00125 0.00000 0.02390 0.02456 2.67347 D34 0.00126 -0.00090 0.00000 -0.01076 -0.01098 -0.00972 D35 1.02740 0.00022 0.00000 0.00111 0.00005 1.02745 D36 -0.67640 0.00136 0.00000 0.02962 0.02944 -0.64695 D37 2.95914 -0.00079 0.00000 -0.00504 -0.00610 2.95304 D38 -0.94976 -0.00072 0.00000 -0.05574 -0.05399 -1.00375 D39 -2.90691 0.00037 0.00000 -0.03025 -0.02908 -2.93599 D40 0.69115 0.00151 0.00000 -0.05150 -0.05129 0.63986 D41 1.99849 -0.00042 0.00000 -0.04762 -0.04643 1.95205 D42 0.04133 0.00067 0.00000 -0.02213 -0.02152 0.01981 D43 -2.64380 0.00181 0.00000 -0.04338 -0.04373 -2.68752 Item Value Threshold Converged? Maximum Force 0.025709 0.000450 NO RMS Force 0.004013 0.000300 NO Maximum Displacement 0.311208 0.001800 NO RMS Displacement 0.085882 0.001200 NO Predicted change in Energy=-2.338589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453416 -0.666983 0.264006 2 1 0 1.306967 -1.216237 1.206529 3 1 0 2.038749 -1.201224 -0.499968 4 6 0 1.429653 0.718901 0.273276 5 1 0 1.282280 1.256290 1.221610 6 1 0 1.962581 1.282545 -0.506728 7 6 0 -1.263457 -0.768061 0.242465 8 1 0 -1.865469 -1.358358 0.949970 9 6 0 -1.307469 0.625437 0.317105 10 1 0 -1.932586 1.084783 1.099678 11 6 0 -0.440134 1.424292 -0.405481 12 1 0 -0.376450 2.497400 -0.173805 13 1 0 -0.121203 1.154554 -1.423865 14 6 0 -0.327716 -1.392041 -0.555868 15 1 0 -0.038236 -0.962572 -1.529468 16 1 0 -0.176346 -2.478213 -0.479278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100671 0.000000 3 H 1.100766 1.856842 0.000000 4 C 1.386118 2.151923 2.157727 0.000000 5 H 2.155289 2.472696 3.094423 1.099929 0.000000 6 H 2.157299 3.099837 2.484946 1.100052 1.857593 7 C 2.718838 2.781611 3.412244 3.076499 3.396690 8 H 3.458836 3.185965 4.167725 3.953574 4.101036 9 C 3.048878 3.319354 3.898907 2.739068 2.814766 10 H 3.902824 3.975023 4.853473 3.481588 3.221746 11 C 2.899512 3.552932 3.612080 2.110542 2.375365 12 H 3.681495 4.304685 4.429378 2.573897 2.497784 13 H 2.940464 3.818284 3.326961 2.339922 2.996440 14 C 2.090535 2.410215 2.374804 2.869129 3.572838 15 H 2.351372 3.059346 2.330385 2.869135 3.773002 16 H 2.547382 2.575800 2.556908 3.656106 4.355126 6 7 8 9 10 6 H 0.000000 7 C 3.895331 0.000000 8 H 4.873429 1.100650 0.000000 9 C 3.435655 1.396190 2.155765 0.000000 10 H 4.218054 2.148390 2.448643 1.101903 0.000000 11 C 2.409021 2.429837 3.407634 1.382957 2.146668 12 H 2.656648 3.409295 4.283329 2.147564 2.457397 13 H 2.280281 2.788880 3.871987 2.172135 3.107128 14 C 3.521546 1.379238 2.152525 2.406702 3.383947 15 H 3.176448 2.163042 3.105324 2.746372 3.833097 16 H 4.326554 2.151126 2.479912 3.397987 4.274625 11 12 13 14 15 11 C 0.000000 12 H 1.099677 0.000000 13 H 1.100719 1.852305 0.000000 14 C 2.822585 3.908464 2.698372 0.000000 15 H 2.668706 3.731436 2.121381 1.102787 0.000000 16 H 3.912107 4.988996 3.753969 1.099340 1.849092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449987 0.689191 -0.274007 2 1 0 1.291678 1.194074 -1.239154 3 1 0 2.018251 1.270847 0.467909 4 6 0 1.463772 -0.695986 -0.224843 5 1 0 1.333970 -1.276650 -1.149951 6 1 0 2.009316 -1.211585 0.579305 7 6 0 -1.268680 0.717222 -0.262151 8 1 0 -1.884230 1.260615 -0.995126 9 6 0 -1.274726 -0.678865 -0.278018 10 1 0 -1.884727 -1.187584 -1.041754 11 6 0 -0.388353 -1.422710 0.479352 12 1 0 -0.294923 -2.502496 0.293286 13 1 0 -0.080031 -1.101748 1.486081 14 6 0 -0.352676 1.399472 0.511003 15 1 0 -0.054729 1.019419 1.502430 16 1 0 -0.230520 2.485166 0.388955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4184089 3.8468103 2.4409423 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 142.2081541300 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.003870 0.003966 0.024116 Ang= 2.84 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) = 0.111811990934 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 -0.004363783 -0.004507599 -0.001216057 2 1 -0.000006045 -0.000141807 -0.000310718 3 1 0.000147592 0.000294946 -0.000102844 4 6 -0.005457146 0.004685271 0.000412008 5 1 0.000882596 -0.000082212 0.000458819 6 1 0.000114274 -0.000138539 0.000001791 7 6 -0.003100094 0.009455531 0.004087207 8 1 -0.000205317 0.000042852 0.000487944 9 6 -0.002706539 -0.004143185 0.003992419 10 1 -0.000723364 0.000152111 0.000091907 11 6 0.006747542 -0.000284581 -0.001467975 12 1 0.000306101 -0.000078069 -0.000417513 13 1 -0.001522587 -0.000281029 -0.000695366 14 6 0.010502011 -0.004604453 -0.005742852 15 1 -0.000485972 -0.000026079 0.000148541 16 1 -0.000129269 -0.000343160 0.000272689 ------------------------------------------------------------------- Cartesian Forces: Max 0.010502011 RMS 0.003118688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009110658 RMS 0.001471495 Search for a saddle point. Step number 15 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08094 0.00105 0.00724 0.01060 0.01236 Eigenvalues --- 0.01782 0.01886 0.01981 0.02799 0.02914 Eigenvalues --- 0.03217 0.03280 0.03877 0.04502 0.04611 Eigenvalues --- 0.04998 0.05132 0.05235 0.05406 0.05904 Eigenvalues --- 0.06733 0.06819 0.07256 0.07954 0.11470 Eigenvalues --- 0.11751 0.12637 0.14007 0.33901 0.34181 Eigenvalues --- 0.34584 0.34621 0.34657 0.34673 0.36158 Eigenvalues --- 0.36719 0.36923 0.37471 0.48155 0.49658 Eigenvalues --- 0.54584 0.75311 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D43 1 -0.57281 -0.49897 -0.27506 -0.20153 0.19444 D40 D36 A26 A12 D8 1 0.17619 -0.16470 0.14469 0.14264 -0.13672 RFO step: Lambda0=5.214932831D-04 Lambda=-9.30555234D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03063977 RMS(Int)= 0.00053171 Iteration 2 RMS(Cart)= 0.00066882 RMS(Int)= 0.00018133 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00018133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07997 -0.00019 0.00000 -0.00227 -0.00227 2.07770 R2 2.08015 0.00001 0.00000 0.00032 0.00032 2.08047 R3 2.61938 0.00314 0.00000 -0.00525 -0.00533 2.61405 R4 3.95054 -0.00490 0.00000 0.03581 0.03598 3.98652 R5 2.07856 0.00024 0.00000 -0.00040 -0.00040 2.07817 R6 2.07880 -0.00002 0.00000 0.00135 0.00135 2.08015 R7 3.98835 -0.00374 0.00000 0.00717 0.00695 3.99529 R8 2.07993 0.00040 0.00000 0.00270 0.00270 2.08263 R9 2.63842 -0.00319 0.00000 0.00185 0.00193 2.64034 R10 2.60638 0.00911 0.00000 0.00814 0.00822 2.61460 R11 2.08229 0.00054 0.00000 0.00021 0.00021 2.08250 R12 2.61341 0.00340 0.00000 -0.00303 -0.00302 2.61039 R13 2.07809 -0.00015 0.00000 -0.00057 -0.00057 2.07752 R14 2.08006 0.00027 0.00000 0.00024 0.00024 2.08030 R15 2.08397 -0.00027 0.00000 -0.00392 -0.00392 2.08005 R16 2.07745 0.00034 0.00000 -0.00033 -0.00033 2.07712 A1 2.00741 0.00006 0.00000 0.00224 0.00203 2.00944 A2 2.08395 -0.00011 0.00000 0.01619 0.01604 2.09999 A3 1.62021 0.00028 0.00000 -0.03202 -0.03173 1.58848 A4 2.09325 -0.00002 0.00000 -0.00626 -0.00623 2.08702 A5 1.58333 -0.00075 0.00000 0.00031 0.00047 1.58380 A6 1.91218 0.00059 0.00000 0.00444 0.00409 1.91626 A7 2.09041 0.00061 0.00000 0.00809 0.00803 2.09844 A8 2.09352 -0.00098 0.00000 -0.00229 -0.00242 2.09111 A9 1.92538 0.00059 0.00000 -0.00213 -0.00303 1.92236 A10 2.01077 0.00009 0.00000 -0.00357 -0.00336 2.00741 A11 1.56609 -0.00032 0.00000 0.02645 0.02666 1.59274 A12 1.60071 0.00038 0.00000 -0.02966 -0.02940 1.57131 A13 2.07565 -0.00118 0.00000 -0.00941 -0.00928 2.06636 A14 2.09500 -0.00064 0.00000 -0.00738 -0.00730 2.08770 A15 2.09887 0.00187 0.00000 0.01603 0.01581 2.11467 A16 2.06226 0.00046 0.00000 0.00426 0.00436 2.06662 A17 2.12801 -0.00120 0.00000 -0.01467 -0.01496 2.11305 A18 2.07838 0.00077 0.00000 0.01053 0.01070 2.08908 A19 1.76657 -0.00108 0.00000 -0.02408 -0.02464 1.74192 A20 1.77939 0.00001 0.00000 -0.00609 -0.00573 1.77366 A21 1.52973 0.00161 0.00000 0.01858 0.01864 1.54837 A22 2.08280 -0.00005 0.00000 0.00588 0.00579 2.08860 A23 2.12184 -0.00006 0.00000 -0.00114 -0.00105 2.12079 A24 2.00124 -0.00007 0.00000 0.00060 0.00057 2.00181 A25 1.76616 -0.00295 0.00000 -0.02860 -0.02872 1.73744 A26 1.55832 0.00167 0.00000 -0.00870 -0.00860 1.54972 A27 1.77015 0.00082 0.00000 0.00871 0.00861 1.77876 A28 2.10938 -0.00040 0.00000 0.00529 0.00487 2.11425 A29 2.09449 0.00073 0.00000 -0.00342 -0.00344 2.09105 A30 1.99340 -0.00006 0.00000 0.01173 0.01165 2.00505 D1 0.01805 0.00053 0.00000 0.01173 0.01175 0.02980 D2 2.69933 -0.00013 0.00000 0.01628 0.01646 2.71580 D3 -1.76024 0.00024 0.00000 -0.02410 -0.02396 -1.78420 D4 -2.63838 0.00067 0.00000 -0.01691 -0.01706 -2.65544 D5 0.04290 0.00002 0.00000 -0.01237 -0.01234 0.03056 D6 1.86652 0.00038 0.00000 -0.05274 -0.05276 1.81375 D7 1.85226 0.00122 0.00000 -0.01719 -0.01728 1.83499 D8 -1.74964 0.00057 0.00000 -0.01264 -0.01256 -1.76220 D9 0.07398 0.00094 0.00000 -0.05301 -0.05299 0.02099 D10 1.18383 0.00042 0.00000 0.04136 0.04133 1.22516 D11 -2.98120 0.00007 0.00000 0.04180 0.04191 -2.93929 D12 -0.98143 0.00044 0.00000 0.05261 0.05261 -0.92882 D13 -3.09065 0.00045 0.00000 0.04243 0.04244 -3.04822 D14 -0.97249 0.00010 0.00000 0.04288 0.04301 -0.92948 D15 1.02728 0.00047 0.00000 0.05368 0.05372 1.08099 D16 -0.95646 0.00025 0.00000 0.03681 0.03683 -0.91963 D17 1.16171 -0.00010 0.00000 0.03726 0.03740 1.19911 D18 -3.12171 0.00027 0.00000 0.04806 0.04811 -3.07360 D19 0.81512 0.00130 0.00000 0.07015 0.06993 0.88505 D20 2.97129 0.00082 0.00000 0.06498 0.06497 3.03626 D21 -1.30966 0.00110 0.00000 0.06925 0.06921 -1.24044 D22 -1.31163 0.00064 0.00000 0.05036 0.05011 -1.26152 D23 0.84455 0.00017 0.00000 0.04519 0.04514 0.88969 D24 2.84678 0.00045 0.00000 0.04946 0.04939 2.89617 D25 2.96073 0.00056 0.00000 0.05338 0.05340 3.01413 D26 -1.16628 0.00008 0.00000 0.04820 0.04844 -1.11785 D27 0.83596 0.00036 0.00000 0.05247 0.05268 0.88863 D28 0.02040 0.00000 0.00000 -0.01963 -0.01951 0.00088 D29 2.97785 0.00031 0.00000 -0.01773 -0.01768 2.96017 D30 -2.94434 -0.00022 0.00000 -0.01396 -0.01378 -2.95811 D31 0.01312 0.00009 0.00000 -0.01206 -0.01194 0.00117 D32 -1.93531 0.00042 0.00000 0.02136 0.02135 -1.91396 D33 2.67347 0.00036 0.00000 0.04812 0.04824 2.72170 D34 -0.00972 -0.00030 0.00000 0.01092 0.01099 0.00127 D35 1.02745 0.00059 0.00000 0.01545 0.01539 1.04284 D36 -0.64695 0.00053 0.00000 0.04222 0.04227 -0.60468 D37 2.95304 -0.00013 0.00000 0.00501 0.00502 2.95806 D38 -1.00375 -0.00074 0.00000 -0.03028 -0.02999 -1.03374 D39 -2.93599 0.00001 0.00000 -0.00905 -0.00883 -2.94482 D40 0.63986 0.00050 0.00000 -0.02348 -0.02346 0.61640 D41 1.95205 -0.00046 0.00000 -0.02903 -0.02882 1.92323 D42 0.01981 0.00028 0.00000 -0.00780 -0.00766 0.01215 D43 -2.68752 0.00078 0.00000 -0.02223 -0.02229 -2.70981 Item Value Threshold Converged? Maximum Force 0.009111 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.096556 0.001800 NO RMS Displacement 0.030705 0.001200 NO Predicted change in Energy=-2.338543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456885 -0.662052 0.259187 2 1 0 1.303432 -1.254623 1.172505 3 1 0 2.042331 -1.160523 -0.528750 4 6 0 1.415135 0.719751 0.308028 5 1 0 1.255938 1.235382 1.266237 6 1 0 1.942528 1.310547 -0.456500 7 6 0 -1.249353 -0.757433 0.249209 8 1 0 -1.828247 -1.339158 0.984774 9 6 0 -1.298871 0.637217 0.317728 10 1 0 -1.914128 1.101942 1.105080 11 6 0 -0.438984 1.418636 -0.429350 12 1 0 -0.366617 2.496406 -0.224900 13 1 0 -0.121424 1.119923 -1.440187 14 6 0 -0.337345 -1.402191 -0.567392 15 1 0 -0.039763 -0.974593 -1.537020 16 1 0 -0.196937 -2.488719 -0.478470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099471 0.000000 3 H 1.100938 1.857173 0.000000 4 C 1.383296 2.158228 2.151512 0.000000 5 H 2.157495 2.492220 3.095279 1.099719 0.000000 6 H 2.153881 3.105188 2.474140 1.100767 1.856038 7 C 2.707937 2.759780 3.406300 3.047134 3.358890 8 H 3.431769 3.138439 4.159812 3.900848 4.027365 9 C 3.047248 3.328916 3.887419 2.715278 2.790075 10 H 3.897556 3.988814 4.841665 3.444612 3.176964 11 C 2.897872 3.570471 3.580344 2.114219 2.404445 12 H 3.679044 4.337283 4.389589 2.571995 2.538968 13 H 2.924785 3.807209 3.273070 2.361653 3.038945 14 C 2.109574 2.396073 2.392227 2.887938 3.585741 15 H 2.358812 3.037122 2.320838 2.896848 3.797509 16 H 2.572154 2.549474 2.604026 3.675818 4.361625 6 7 8 9 10 6 H 0.000000 7 C 3.868161 0.000000 8 H 4.828763 1.102079 0.000000 9 C 3.399922 1.397210 2.152034 0.000000 10 H 4.166035 2.152143 2.445572 1.102014 0.000000 11 C 2.384118 2.419177 3.396355 1.381356 2.151934 12 H 2.606157 3.404625 4.279162 2.149448 2.471471 13 H 2.294314 2.765999 3.852371 2.170173 3.113277 14 C 3.545288 1.383586 2.153133 2.422222 3.399132 15 H 3.212299 2.168152 3.113042 2.761046 3.847848 16 H 4.360300 2.152777 2.474620 3.408763 4.283600 11 12 13 14 15 11 C 0.000000 12 H 1.099375 0.000000 13 H 1.100847 1.852497 0.000000 14 C 2.826031 3.913722 2.677584 0.000000 15 H 2.667180 3.725094 2.098343 1.100715 0.000000 16 H 3.915153 4.994453 3.735358 1.099165 1.854134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465038 0.663720 -0.260083 2 1 0 1.313656 1.211799 -1.201109 3 1 0 2.036323 1.205163 0.509681 4 6 0 1.440644 -0.719287 -0.245740 5 1 0 1.297493 -1.280285 -1.180711 6 1 0 1.967410 -1.267685 0.550164 7 6 0 -1.242124 0.725211 -0.280453 8 1 0 -1.820567 1.265225 -1.047503 9 6 0 -1.273927 -0.671629 -0.285250 10 1 0 -1.875439 -1.179715 -1.056267 11 6 0 -0.412207 -1.407027 0.505176 12 1 0 -0.324626 -2.492037 0.351198 13 1 0 -0.108602 -1.058285 1.504209 14 6 0 -0.346392 1.418223 0.514349 15 1 0 -0.053484 1.039334 1.505420 16 1 0 -0.218353 2.501220 0.376917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3855311 3.8630969 2.4553047 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 142.2310427959 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.002189 0.002588 0.007082 Ang= 0.90 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) = 0.111683109710 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 -0.001127123 -0.002494561 -0.001018438 2 1 0.000478613 0.000433553 0.000502730 3 1 -0.000511927 -0.000256648 -0.000027591 4 6 -0.001229672 0.002905382 -0.000342655 5 1 -0.000580168 -0.000359143 -0.000002688 6 1 0.000647746 -0.000192799 0.000325114 7 6 -0.000170564 0.001188281 0.000608205 8 1 -0.000132705 0.000025467 -0.000400913 9 6 -0.000659231 -0.003286657 0.001245442 10 1 -0.000088267 -0.000002340 -0.000247918 11 6 0.002818449 0.001596972 -0.000300567 12 1 0.000119283 0.000027068 -0.000325464 13 1 -0.000605087 -0.000164634 -0.000089282 14 6 0.001294259 0.000675176 0.000624504 15 1 -0.000477512 -0.000295903 -0.000450884 16 1 0.000223906 0.000200787 -0.000099593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003286657 RMS 0.001017774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002239181 RMS 0.000449810 Search for a saddle point. Step number 16 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 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07853 -0.00185 0.00733 0.01130 0.01297 Eigenvalues --- 0.01780 0.01899 0.02011 0.02816 0.02902 Eigenvalues --- 0.03234 0.03292 0.03914 0.04534 0.04580 Eigenvalues --- 0.04896 0.05132 0.05236 0.05406 0.05925 Eigenvalues --- 0.06747 0.06855 0.07176 0.08062 0.11456 Eigenvalues --- 0.11751 0.12618 0.14044 0.33919 0.34176 Eigenvalues --- 0.34585 0.34623 0.34657 0.34678 0.36157 Eigenvalues --- 0.36720 0.36920 0.37472 0.48091 0.49676 Eigenvalues --- 0.54556 0.75475 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D43 D40 1 -0.58913 -0.48675 -0.26926 0.20435 0.19654 D33 D36 D8 D3 A26 1 -0.19053 -0.15792 -0.14523 -0.13399 0.12974 RFO step: Lambda0=7.113746605D-05 Lambda=-1.90904444D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07512854 RMS(Int)= 0.00353857 Iteration 2 RMS(Cart)= 0.00409920 RMS(Int)= 0.00087166 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00087165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 0.00012 0.00000 0.00206 0.00206 2.07976 R2 2.08047 -0.00014 0.00000 -0.00584 -0.00584 2.07464 R3 2.61405 0.00188 0.00000 -0.00144 -0.00217 2.61188 R4 3.98652 -0.00122 0.00000 0.06860 0.06852 4.05503 R5 2.07817 -0.00009 0.00000 -0.00057 -0.00057 2.07760 R6 2.08015 -0.00002 0.00000 -0.00419 -0.00419 2.07596 R7 3.99529 -0.00131 0.00000 0.01637 0.01595 4.01124 R8 2.08263 -0.00021 0.00000 -0.00223 -0.00223 2.08039 R9 2.64034 -0.00136 0.00000 0.00126 0.00201 2.64235 R10 2.61460 0.00011 0.00000 -0.01582 -0.01542 2.59918 R11 2.08250 -0.00013 0.00000 -0.00117 -0.00117 2.08134 R12 2.61039 0.00224 0.00000 0.00759 0.00796 2.61835 R13 2.07752 -0.00003 0.00000 -0.00511 -0.00511 2.07241 R14 2.08030 -0.00005 0.00000 -0.00070 -0.00070 2.07960 R15 2.08005 0.00015 0.00000 0.00052 0.00052 2.08057 R16 2.07712 -0.00018 0.00000 -0.00271 -0.00271 2.07442 A1 2.00944 0.00007 0.00000 0.01014 0.00939 2.01884 A2 2.09999 -0.00035 0.00000 -0.02363 -0.02357 2.07641 A3 1.58848 0.00017 0.00000 -0.03138 -0.02978 1.55870 A4 2.08702 0.00021 0.00000 0.02850 0.02898 2.11600 A5 1.58380 -0.00022 0.00000 -0.02054 -0.01911 1.56468 A6 1.91626 0.00020 0.00000 0.01733 0.01321 1.92947 A7 2.09844 -0.00018 0.00000 -0.02647 -0.02667 2.07177 A8 2.09111 -0.00004 0.00000 0.02103 0.02153 2.11264 A9 1.92236 -0.00017 0.00000 -0.01477 -0.01910 1.90325 A10 2.00741 0.00017 0.00000 0.01765 0.01741 2.02482 A11 1.59274 0.00007 0.00000 -0.00309 -0.00189 1.59085 A12 1.57131 0.00029 0.00000 -0.00613 -0.00418 1.56714 A13 2.06636 -0.00006 0.00000 -0.00219 -0.00184 2.06452 A14 2.08770 -0.00014 0.00000 0.00256 0.00289 2.09059 A15 2.11467 0.00021 0.00000 -0.00044 -0.00120 2.11347 A16 2.06662 -0.00013 0.00000 -0.00380 -0.00353 2.06309 A17 2.11305 0.00035 0.00000 0.01464 0.01382 2.12687 A18 2.08908 -0.00020 0.00000 -0.00893 -0.00851 2.08057 A19 1.74192 -0.00053 0.00000 -0.04222 -0.04391 1.69801 A20 1.77366 0.00009 0.00000 0.01209 0.01357 1.78724 A21 1.54837 0.00059 0.00000 0.00198 0.00111 1.54948 A22 2.08860 0.00044 0.00000 0.03267 0.03325 2.12185 A23 2.12079 -0.00045 0.00000 -0.03168 -0.03237 2.08842 A24 2.00181 -0.00005 0.00000 0.00964 0.00955 2.01136 A25 1.73744 -0.00024 0.00000 -0.00206 -0.00375 1.73369 A26 1.54972 0.00048 0.00000 -0.01240 -0.01194 1.53777 A27 1.77876 -0.00004 0.00000 -0.01366 -0.01275 1.76601 A28 2.11425 0.00013 0.00000 0.00819 0.00786 2.12211 A29 2.09105 -0.00004 0.00000 0.01033 0.01071 2.10177 A30 2.00505 -0.00017 0.00000 -0.00761 -0.00795 1.99711 D1 0.02980 -0.00041 0.00000 -0.13785 -0.13778 -0.10798 D2 2.71580 -0.00050 0.00000 -0.10285 -0.10183 2.61397 D3 -1.78420 -0.00028 0.00000 -0.10989 -0.10948 -1.89368 D4 -2.65544 -0.00027 0.00000 -0.17779 -0.17860 -2.83403 D5 0.03056 -0.00036 0.00000 -0.14279 -0.14264 -0.11208 D6 1.81375 -0.00014 0.00000 -0.14982 -0.15030 1.66346 D7 1.83499 -0.00023 0.00000 -0.17771 -0.17818 1.65681 D8 -1.76220 -0.00032 0.00000 -0.14270 -0.14223 -1.90443 D9 0.02099 -0.00010 0.00000 -0.14974 -0.14988 -0.12889 D10 1.22516 -0.00037 0.00000 0.08301 0.08313 1.30829 D11 -2.93929 -0.00017 0.00000 0.08890 0.08872 -2.85057 D12 -0.92882 -0.00023 0.00000 0.07729 0.07723 -0.85159 D13 -3.04822 -0.00030 0.00000 0.09192 0.09228 -2.95593 D14 -0.92948 -0.00010 0.00000 0.09780 0.09788 -0.83161 D15 1.08099 -0.00016 0.00000 0.08619 0.08638 1.16737 D16 -0.91963 -0.00012 0.00000 0.11824 0.11871 -0.80091 D17 1.19911 0.00009 0.00000 0.12412 0.12431 1.32341 D18 -3.07360 0.00002 0.00000 0.11252 0.11281 -2.96079 D19 0.88505 -0.00032 0.00000 0.12926 0.12869 1.01374 D20 3.03626 -0.00001 0.00000 0.15338 0.15306 -3.09386 D21 -1.24044 0.00007 0.00000 0.16454 0.16414 -1.07630 D22 -1.26152 -0.00011 0.00000 0.16360 0.16331 -1.09821 D23 0.88969 0.00020 0.00000 0.18773 0.18768 1.07737 D24 2.89617 0.00029 0.00000 0.19889 0.19875 3.09492 D25 3.01413 -0.00029 0.00000 0.14613 0.14600 -3.12306 D26 -1.11785 0.00002 0.00000 0.17025 0.17037 -0.94748 D27 0.88863 0.00011 0.00000 0.18141 0.18145 1.07008 D28 0.00088 -0.00007 0.00000 -0.01219 -0.01201 -0.01113 D29 2.96017 0.00009 0.00000 -0.00125 -0.00136 2.95881 D30 -2.95811 -0.00013 0.00000 -0.01195 -0.01134 -2.96946 D31 0.00117 0.00002 0.00000 -0.00101 -0.00070 0.00048 D32 -1.91396 0.00001 0.00000 -0.01845 -0.01864 -1.93260 D33 2.72170 -0.00045 0.00000 -0.00421 -0.00374 2.71796 D34 0.00127 -0.00021 0.00000 -0.03246 -0.03261 -0.03134 D35 1.04284 0.00008 0.00000 -0.01919 -0.01981 1.02302 D36 -0.60468 -0.00037 0.00000 -0.00495 -0.00491 -0.60960 D37 2.95806 -0.00014 0.00000 -0.03320 -0.03378 2.92428 D38 -1.03374 -0.00019 0.00000 -0.04786 -0.04734 -1.08108 D39 -2.94482 -0.00012 0.00000 -0.04701 -0.04625 -2.99107 D40 0.61640 0.00008 0.00000 -0.07907 -0.07856 0.53784 D41 1.92323 -0.00003 0.00000 -0.03621 -0.03604 1.88719 D42 0.01215 0.00004 0.00000 -0.03536 -0.03495 -0.02280 D43 -2.70981 0.00024 0.00000 -0.06742 -0.06727 -2.77708 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.293985 0.001800 NO RMS Displacement 0.075188 0.001200 NO Predicted change in Energy=-7.670443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481047 -0.642422 0.208690 2 1 0 1.372036 -1.285910 1.094850 3 1 0 2.011024 -1.090363 -0.642044 4 6 0 1.403833 0.728851 0.363538 5 1 0 1.133463 1.134569 1.348938 6 1 0 1.957579 1.406094 -0.300930 7 6 0 -1.246352 -0.749310 0.268532 8 1 0 -1.816007 -1.303959 1.029998 9 6 0 -1.272406 0.648135 0.308894 10 1 0 -1.870815 1.135157 1.094889 11 6 0 -0.422971 1.418259 -0.469035 12 1 0 -0.347977 2.504109 -0.334903 13 1 0 -0.091107 1.042377 -1.448639 14 6 0 -0.368925 -1.419997 -0.551288 15 1 0 -0.086645 -1.025337 -1.539588 16 1 0 -0.211199 -2.499741 -0.431725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100563 0.000000 3 H 1.097850 1.861006 0.000000 4 C 1.382147 2.143616 2.165505 0.000000 5 H 2.139785 2.445444 3.111984 1.099419 0.000000 6 H 2.164073 3.088357 2.520220 1.098549 1.864124 7 C 2.730149 2.797623 3.399406 3.036028 3.221770 8 H 3.461611 3.188754 4.181808 3.865728 3.840250 9 C 3.042546 3.369174 3.835046 2.678014 2.665806 10 H 3.896167 4.046931 4.799849 3.379835 3.015001 11 C 2.886348 3.602821 3.499635 2.122657 2.409978 12 H 3.679875 4.400782 4.310388 2.590019 2.627856 13 H 2.838478 3.745803 3.101311 2.370048 3.055243 14 C 2.145830 2.399728 2.404383 2.932085 3.520488 15 H 2.379235 3.022567 2.282549 2.986736 3.807551 16 H 2.592964 2.512061 2.639859 3.696563 4.264632 6 7 8 9 10 6 H 0.000000 7 C 3.903233 0.000000 8 H 4.832774 1.100896 0.000000 9 C 3.373306 1.398271 2.150852 0.000000 10 H 4.083910 2.150358 2.440594 1.101395 0.000000 11 C 2.386509 2.433170 3.405601 1.385570 2.149944 12 H 2.553895 3.428695 4.303423 2.171101 2.497473 13 H 2.376266 2.737409 3.824162 2.154023 3.105722 14 C 3.669072 1.375428 2.146620 2.415236 3.390337 15 H 3.409543 2.165735 3.109839 2.761056 3.845968 16 H 4.469480 2.150792 2.478294 3.403499 4.277541 11 12 13 14 15 11 C 0.000000 12 H 1.096670 0.000000 13 H 1.100475 1.855546 0.000000 14 C 2.839962 3.930123 2.635471 0.000000 15 H 2.688934 3.738523 2.069718 1.100989 0.000000 16 H 3.923896 5.006655 3.687157 1.097734 1.848442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390661 0.835732 -0.204964 2 1 0 1.209893 1.416637 -1.122086 3 1 0 1.835340 1.392090 0.630500 4 6 0 1.510158 -0.538262 -0.295466 5 1 0 1.319196 -1.022239 -1.263980 6 1 0 2.140311 -1.099675 0.407765 7 6 0 -1.322928 0.553055 -0.306157 8 1 0 -1.949658 0.986600 -1.100652 9 6 0 -1.151388 -0.834414 -0.280386 10 1 0 -1.659597 -1.436172 -1.050246 11 6 0 -0.217739 -1.440740 0.544522 12 1 0 0.011871 -2.510014 0.463171 13 1 0 0.038405 -0.977834 1.509485 14 6 0 -0.565033 1.377427 0.492472 15 1 0 -0.249778 1.071710 1.502090 16 1 0 -0.558375 2.462108 0.323829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3525768 3.8624231 2.4584620 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 142.2169767548 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997862 0.002262 0.002583 -0.065262 Ang= 7.49 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) = 0.112298964587 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.002557917 0.004940528 0.003598943 2 1 -0.001012545 -0.001110471 -0.001370963 3 1 0.001432019 0.000729493 -0.000070225 4 6 0.003011218 -0.006791714 0.000837194 5 1 0.001743022 0.001891790 0.000443331 6 1 -0.001136164 0.000050648 -0.001107150 7 6 0.001056326 -0.000232611 0.000745194 8 1 -0.000381405 -0.000262523 0.000735035 9 6 0.001372040 0.011034781 -0.003215575 10 1 -0.000537050 0.000096070 0.000283110 11 6 -0.007778190 -0.008826419 0.001881358 12 1 -0.000470578 -0.000207054 0.001507092 13 1 0.000986302 0.001902741 -0.001269814 14 6 -0.001081164 -0.002757086 -0.003748750 15 1 0.000610846 0.000436812 0.000619821 16 1 -0.000372596 -0.000894987 0.000131398 ------------------------------------------------------------------- Cartesian Forces: Max 0.011034781 RMS 0.002986498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007820868 RMS 0.001404173 Search for a saddle point. Step number 17 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 11 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07633 0.00047 0.00810 0.00977 0.01304 Eigenvalues --- 0.01781 0.01880 0.01986 0.02763 0.02898 Eigenvalues --- 0.03200 0.03300 0.04024 0.04444 0.04544 Eigenvalues --- 0.04909 0.05189 0.05238 0.05390 0.06030 Eigenvalues --- 0.06793 0.06865 0.07175 0.07970 0.11476 Eigenvalues --- 0.11774 0.12657 0.14010 0.33942 0.34195 Eigenvalues --- 0.34593 0.34623 0.34658 0.34677 0.36169 Eigenvalues --- 0.36725 0.36917 0.37474 0.48097 0.49863 Eigenvalues --- 0.54544 0.75702 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D43 1 0.57391 0.51326 0.26056 0.20116 -0.19302 D40 D36 A26 D8 A12 1 -0.17886 0.17006 -0.13498 0.12611 -0.12249 RFO step: Lambda0=3.770450447D-04 Lambda=-1.48819129D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02854863 RMS(Int)= 0.00070469 Iteration 2 RMS(Cart)= 0.00072093 RMS(Int)= 0.00018379 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00018379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07976 -0.00035 0.00000 -0.00229 -0.00229 2.07747 R2 2.07464 0.00045 0.00000 0.00444 0.00444 2.07908 R3 2.61188 -0.00383 0.00000 0.00067 0.00058 2.61246 R4 4.05503 0.00298 0.00000 -0.03264 -0.03268 4.02236 R5 2.07760 0.00067 0.00000 0.00086 0.00086 2.07846 R6 2.07596 0.00013 0.00000 0.00367 0.00367 2.07962 R7 4.01124 0.00411 0.00000 -0.01050 -0.01052 4.00072 R8 2.08039 0.00084 0.00000 0.00300 0.00300 2.08339 R9 2.64235 0.00305 0.00000 -0.00103 -0.00094 2.64141 R10 2.59918 0.00288 0.00000 0.01323 0.01330 2.61248 R11 2.08134 0.00054 0.00000 0.00100 0.00100 2.08234 R12 2.61835 -0.00782 0.00000 -0.00867 -0.00865 2.60969 R13 2.07241 -0.00005 0.00000 0.00478 0.00478 2.07719 R14 2.07960 0.00078 0.00000 0.00120 0.00120 2.08079 R15 2.08057 -0.00024 0.00000 -0.00094 -0.00094 2.07962 R16 2.07442 0.00084 0.00000 0.00270 0.00270 2.07712 A1 2.01884 -0.00021 0.00000 -0.00613 -0.00627 2.01256 A2 2.07641 0.00089 0.00000 0.02435 0.02431 2.10072 A3 1.55870 0.00017 0.00000 0.00604 0.00600 1.56470 A4 2.11600 -0.00054 0.00000 -0.02658 -0.02655 2.08945 A5 1.56468 0.00039 0.00000 0.01931 0.01948 1.58416 A6 1.92947 -0.00089 0.00000 -0.00461 -0.00484 1.92463 A7 2.07177 0.00124 0.00000 0.02469 0.02439 2.09616 A8 2.11264 -0.00064 0.00000 -0.01904 -0.01890 2.09374 A9 1.90325 0.00029 0.00000 0.00586 0.00551 1.90876 A10 2.02482 -0.00056 0.00000 -0.01414 -0.01415 2.01067 A11 1.59085 -0.00061 0.00000 0.01648 0.01627 1.60713 A12 1.56714 0.00008 0.00000 -0.00371 -0.00371 1.56343 A13 2.06452 -0.00015 0.00000 -0.00006 0.00000 2.06452 A14 2.09059 0.00005 0.00000 -0.00507 -0.00506 2.08552 A15 2.11347 0.00015 0.00000 0.00722 0.00708 2.12055 A16 2.06309 0.00081 0.00000 0.00505 0.00511 2.06820 A17 2.12687 -0.00217 0.00000 -0.01762 -0.01780 2.10908 A18 2.08057 0.00130 0.00000 0.01102 0.01109 2.09166 A19 1.69801 0.00218 0.00000 0.03049 0.03035 1.72836 A20 1.78724 -0.00064 0.00000 -0.01688 -0.01674 1.77049 A21 1.54948 -0.00090 0.00000 0.01522 0.01432 1.56380 A22 2.12185 -0.00208 0.00000 -0.03075 -0.03052 2.09133 A23 2.08842 0.00205 0.00000 0.03378 0.03308 2.12150 A24 2.01136 -0.00015 0.00000 -0.01226 -0.01214 1.99922 A25 1.73369 0.00006 0.00000 0.00895 0.00873 1.74243 A26 1.53777 -0.00031 0.00000 0.00451 0.00470 1.54248 A27 1.76601 0.00001 0.00000 0.00835 0.00841 1.77443 A28 2.12211 -0.00058 0.00000 -0.00312 -0.00324 2.11887 A29 2.10177 0.00044 0.00000 -0.01060 -0.01062 2.09114 A30 1.99711 0.00020 0.00000 0.00584 0.00572 2.00283 D1 -0.10798 0.00112 0.00000 0.05447 0.05455 -0.05344 D2 2.61397 0.00110 0.00000 0.02848 0.02852 2.64248 D3 -1.89368 0.00110 0.00000 0.01873 0.01859 -1.87509 D4 -2.83403 0.00078 0.00000 0.07861 0.07865 -2.75538 D5 -0.11208 0.00077 0.00000 0.05262 0.05262 -0.05946 D6 1.66346 0.00076 0.00000 0.04287 0.04269 1.70615 D7 1.65681 0.00120 0.00000 0.07099 0.07096 1.72776 D8 -1.90443 0.00118 0.00000 0.04500 0.04493 -1.85950 D9 -0.12889 0.00118 0.00000 0.03525 0.03500 -0.09389 D10 1.30829 0.00119 0.00000 0.00775 0.00772 1.31601 D11 -2.85057 0.00055 0.00000 0.00592 0.00587 -2.84470 D12 -0.85159 0.00070 0.00000 0.01324 0.01320 -0.83839 D13 -2.95593 0.00096 0.00000 0.00123 0.00128 -2.95465 D14 -0.83161 0.00033 0.00000 -0.00060 -0.00057 -0.83217 D15 1.16737 0.00047 0.00000 0.00672 0.00676 1.17413 D16 -0.80091 0.00033 0.00000 -0.02038 -0.02029 -0.82120 D17 1.32341 -0.00031 0.00000 -0.02221 -0.02214 1.30128 D18 -2.96079 -0.00016 0.00000 -0.01489 -0.01481 -2.97560 D19 1.01374 0.00182 0.00000 -0.02787 -0.02788 0.98586 D20 -3.09386 0.00017 0.00000 -0.05509 -0.05514 3.13418 D21 -1.07630 -0.00024 0.00000 -0.06551 -0.06575 -1.14206 D22 -1.09821 0.00066 0.00000 -0.06280 -0.06278 -1.16099 D23 1.07737 -0.00098 0.00000 -0.09002 -0.09004 0.98733 D24 3.09492 -0.00140 0.00000 -0.10043 -0.10065 2.99427 D25 -3.12306 0.00122 0.00000 -0.04867 -0.04863 3.11149 D26 -0.94748 -0.00042 0.00000 -0.07589 -0.07590 -1.02337 D27 1.07008 -0.00083 0.00000 -0.08631 -0.08651 0.98357 D28 -0.01113 0.00044 0.00000 0.00187 0.00192 -0.00921 D29 2.95881 0.00020 0.00000 -0.00742 -0.00725 2.95155 D30 -2.96946 0.00004 0.00000 -0.01057 -0.01055 -2.98000 D31 0.00048 -0.00019 0.00000 -0.01986 -0.01972 -0.01924 D32 -1.93260 0.00008 0.00000 -0.00268 -0.00253 -1.93513 D33 2.71796 0.00053 0.00000 -0.01302 -0.01291 2.70505 D34 -0.03134 0.00029 0.00000 0.00958 0.00954 -0.02180 D35 1.02302 0.00045 0.00000 0.01048 0.01063 1.03365 D36 -0.60960 0.00090 0.00000 0.00014 0.00024 -0.60936 D37 2.92428 0.00067 0.00000 0.02274 0.02270 2.94698 D38 -1.08108 0.00036 0.00000 0.03203 0.03158 -1.04950 D39 -2.99107 0.00036 0.00000 0.04230 0.04229 -2.94878 D40 0.53784 0.00090 0.00000 0.07252 0.07283 0.61067 D41 1.88719 0.00008 0.00000 0.02204 0.02167 1.90886 D42 -0.02280 0.00007 0.00000 0.03232 0.03238 0.00958 D43 -2.77708 0.00061 0.00000 0.06254 0.06292 -2.71416 Item Value Threshold Converged? Maximum Force 0.007821 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.108381 0.001800 NO RMS Displacement 0.028486 0.001200 NO Predicted change in Energy=-6.195546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477415 -0.652035 0.221781 2 1 0 1.369499 -1.299621 1.103576 3 1 0 2.031858 -1.092488 -0.620260 4 6 0 1.406216 0.722492 0.351322 5 1 0 1.190816 1.173812 1.330930 6 1 0 1.949381 1.369854 -0.353641 7 6 0 -1.249553 -0.745823 0.265161 8 1 0 -1.828734 -1.309210 1.015235 9 6 0 -1.295523 0.650627 0.304912 10 1 0 -1.914701 1.134533 1.077374 11 6 0 -0.426969 1.409491 -0.454611 12 1 0 -0.350203 2.491908 -0.279341 13 1 0 -0.100572 1.083719 -1.454500 14 6 0 -0.354271 -1.416207 -0.547405 15 1 0 -0.068534 -1.021220 -1.534024 16 1 0 -0.211549 -2.499319 -0.426330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099352 0.000000 3 H 1.100200 1.858288 0.000000 4 C 1.382453 2.157817 2.151640 0.000000 5 H 2.155474 2.490279 3.106544 1.099873 0.000000 6 H 2.154506 3.096100 2.478107 1.100489 1.857857 7 C 2.728925 2.805186 3.416403 3.035866 3.282722 8 H 3.462956 3.199467 4.198331 3.877305 3.922084 9 C 3.064804 3.397599 3.868574 2.703094 2.740131 10 H 3.928144 4.088002 4.839103 3.424240 3.116098 11 C 2.886880 3.604793 3.511862 2.117089 2.420936 12 H 3.670924 4.386972 4.317214 2.571687 2.589418 13 H 2.883193 3.792778 3.158970 2.379472 3.071551 14 C 2.128539 2.389710 2.409090 2.912226 3.552976 15 H 2.368355 3.017015 2.291657 2.961410 3.822576 16 H 2.585556 2.505913 2.655119 3.688085 4.306562 6 7 8 9 10 6 H 0.000000 7 C 3.884866 0.000000 8 H 4.829633 1.102482 0.000000 9 C 3.388271 1.397772 2.151705 0.000000 10 H 4.127264 2.153567 2.446044 1.101927 0.000000 11 C 2.378825 2.416629 3.393630 1.380991 2.153120 12 H 2.559807 3.404146 4.279074 2.150650 2.476044 13 H 2.344370 2.761270 3.848668 2.170486 3.115130 14 C 3.620289 1.382464 2.151124 2.425738 3.403105 15 H 3.344027 2.169727 3.111264 2.771689 3.856812 16 H 4.432313 2.151827 2.471792 3.410553 4.285642 11 12 13 14 15 11 C 0.000000 12 H 1.099199 0.000000 13 H 1.101109 1.851030 0.000000 14 C 2.828156 3.917299 2.671481 0.000000 15 H 2.683647 3.741073 2.106684 1.100490 0.000000 16 H 3.914843 4.995315 3.729290 1.099163 1.852624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469851 0.689645 -0.219097 2 1 0 1.351523 1.291916 -1.131151 3 1 0 1.997895 1.187239 0.607952 4 6 0 1.447187 -0.691022 -0.285586 5 1 0 1.260134 -1.194051 -1.245634 6 1 0 2.002785 -1.286129 0.454843 7 6 0 -1.257926 0.686908 -0.298199 8 1 0 -1.846066 1.194861 -1.080210 9 6 0 -1.255810 -0.710647 -0.273694 10 1 0 -1.847977 -1.250667 -1.029974 11 6 0 -0.371959 -1.403305 0.530153 12 1 0 -0.256100 -2.489324 0.406149 13 1 0 -0.069974 -1.020843 1.517558 14 6 0 -0.396711 1.424494 0.492676 15 1 0 -0.110652 1.085373 1.499773 16 1 0 -0.289365 2.505190 0.323170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775125 3.8473805 2.4503262 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 142.1486233085 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998553 -0.000392 -0.001495 0.053755 Ang= -6.17 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) = 0.111814406874 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 0.000257338 0.000393238 0.000448718 2 1 -0.000418460 0.000210030 0.000107405 3 1 0.000112816 -0.000279541 0.000232422 4 6 0.000424941 -0.000447593 -0.000481795 5 1 0.000060751 -0.000158176 -0.000223676 6 1 -0.000403201 0.000052401 -0.000223818 7 6 0.000017111 -0.001707094 -0.000603578 8 1 0.000268739 0.000163433 -0.000092725 9 6 0.000615102 -0.001344161 -0.000132115 10 1 0.000252395 -0.000076026 -0.000102294 11 6 -0.000176640 0.002230139 -0.000309931 12 1 -0.000004091 0.000121054 -0.000074059 13 1 0.000238736 -0.000480632 0.000664850 14 6 -0.001430354 0.000800608 0.000740589 15 1 0.000032206 0.000320752 0.000183517 16 1 0.000152611 0.000201569 -0.000133510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230139 RMS 0.000589483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746623 RMS 0.000308590 Search for a saddle point. Step number 18 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 11 12 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07431 0.00028 0.00798 0.01084 0.01328 Eigenvalues --- 0.01782 0.01884 0.01989 0.02835 0.02897 Eigenvalues --- 0.03252 0.03311 0.04102 0.04507 0.04541 Eigenvalues --- 0.04908 0.05186 0.05259 0.05416 0.06035 Eigenvalues --- 0.06823 0.06896 0.07195 0.07993 0.11572 Eigenvalues --- 0.11762 0.12736 0.14085 0.33949 0.34206 Eigenvalues --- 0.34602 0.34626 0.34658 0.34683 0.36178 Eigenvalues --- 0.36734 0.36915 0.37475 0.48260 0.49955 Eigenvalues --- 0.54526 0.75922 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D33 D43 1 -0.57989 -0.51158 -0.26337 -0.19824 0.18963 D40 D36 D8 A26 A12 1 0.17789 -0.17217 -0.13016 0.12991 0.12238 RFO step: Lambda0=3.165946365D-06 Lambda=-6.85584847D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08674663 RMS(Int)= 0.00410054 Iteration 2 RMS(Cart)= 0.00507639 RMS(Int)= 0.00130714 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00130713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07747 0.00000 0.00000 0.00127 0.00127 2.07875 R2 2.07908 -0.00001 0.00000 0.00037 0.00037 2.07944 R3 2.61246 -0.00037 0.00000 0.00343 0.00243 2.61489 R4 4.02236 0.00025 0.00000 -0.03716 -0.03732 3.98503 R5 2.07846 -0.00028 0.00000 -0.00167 -0.00167 2.07679 R6 2.07962 -0.00002 0.00000 -0.00042 -0.00042 2.07920 R7 4.00072 -0.00017 0.00000 0.00783 0.00736 4.00807 R8 2.08339 -0.00029 0.00000 -0.00249 -0.00249 2.08090 R9 2.64141 0.00015 0.00000 -0.00284 -0.00188 2.63953 R10 2.61248 -0.00175 0.00000 -0.00718 -0.00706 2.60542 R11 2.08234 -0.00025 0.00000 0.00005 0.00005 2.08239 R12 2.60969 0.00067 0.00000 0.00499 0.00588 2.61558 R13 2.07719 0.00011 0.00000 -0.00151 -0.00151 2.07567 R14 2.08079 -0.00039 0.00000 -0.00225 -0.00225 2.07854 R15 2.07962 -0.00004 0.00000 0.00129 0.00129 2.08091 R16 2.07712 -0.00019 0.00000 -0.00131 -0.00131 2.07581 A1 2.01256 0.00000 0.00000 -0.00197 -0.00218 2.01038 A2 2.10072 0.00004 0.00000 -0.01203 -0.01208 2.08864 A3 1.56470 -0.00014 0.00000 0.03515 0.03806 1.60276 A4 2.08945 -0.00001 0.00000 0.00849 0.00927 2.09872 A5 1.58416 0.00007 0.00000 -0.01474 -0.01260 1.57156 A6 1.92463 -0.00001 0.00000 -0.00695 -0.01293 1.91171 A7 2.09616 -0.00028 0.00000 -0.00395 -0.00314 2.09302 A8 2.09374 0.00031 0.00000 0.00145 0.00150 2.09524 A9 1.90876 0.00020 0.00000 0.02877 0.02233 1.93109 A10 2.01067 0.00003 0.00000 0.00003 -0.00023 2.01044 A11 1.60713 0.00001 0.00000 -0.03376 -0.03140 1.57572 A12 1.56343 -0.00036 0.00000 0.00930 0.01209 1.57552 A13 2.06452 0.00016 0.00000 -0.00025 0.00024 2.06476 A14 2.08552 0.00016 0.00000 0.00434 0.00495 2.09047 A15 2.12055 -0.00034 0.00000 -0.00781 -0.00931 2.11123 A16 2.06820 -0.00028 0.00000 -0.00873 -0.00858 2.05963 A17 2.10908 0.00071 0.00000 0.02296 0.02238 2.13146 A18 2.09166 -0.00041 0.00000 -0.01364 -0.01334 2.07833 A19 1.72836 -0.00050 0.00000 0.01466 0.01161 1.73996 A20 1.77049 0.00025 0.00000 0.00975 0.01147 1.78197 A21 1.56380 -0.00018 0.00000 -0.03512 -0.03487 1.52893 A22 2.09133 0.00048 0.00000 0.00873 0.00894 2.10027 A23 2.12150 -0.00044 0.00000 -0.01727 -0.01708 2.10442 A24 1.99922 0.00012 0.00000 0.01171 0.01163 2.01084 A25 1.74243 0.00019 0.00000 -0.00832 -0.01049 1.73194 A26 1.54248 -0.00022 0.00000 0.00494 0.00511 1.54759 A27 1.77443 -0.00010 0.00000 0.00402 0.00543 1.77986 A28 2.11887 0.00012 0.00000 -0.00434 -0.00481 2.11407 A29 2.09114 -0.00013 0.00000 0.00360 0.00443 2.09558 A30 2.00283 0.00007 0.00000 0.00052 0.00040 2.00323 D1 -0.05344 0.00006 0.00000 0.12509 0.12512 0.07169 D2 2.64248 0.00022 0.00000 0.11879 0.12034 2.76282 D3 -1.87509 0.00005 0.00000 0.14998 0.15120 -1.72389 D4 -2.75538 -0.00002 0.00000 0.13983 0.13835 -2.61703 D5 -0.05946 0.00014 0.00000 0.13353 0.13357 0.07410 D6 1.70615 -0.00003 0.00000 0.16471 0.16443 1.87058 D7 1.72776 -0.00010 0.00000 0.15873 0.15826 1.88602 D8 -1.85950 0.00007 0.00000 0.15243 0.15347 -1.70603 D9 -0.09389 -0.00011 0.00000 0.18361 0.18433 0.09044 D10 1.31601 -0.00031 0.00000 -0.15445 -0.15368 1.16233 D11 -2.84470 -0.00022 0.00000 -0.15855 -0.15840 -3.00310 D12 -0.83839 -0.00021 0.00000 -0.15670 -0.15650 -0.99489 D13 -2.95465 -0.00032 0.00000 -0.15600 -0.15555 -3.11020 D14 -0.83217 -0.00022 0.00000 -0.16010 -0.16027 -0.99245 D15 1.17413 -0.00021 0.00000 -0.15825 -0.15837 1.01576 D16 -0.82120 -0.00030 0.00000 -0.15500 -0.15397 -0.97516 D17 1.30128 -0.00020 0.00000 -0.15910 -0.15869 1.14259 D18 -2.97560 -0.00019 0.00000 -0.15725 -0.15679 -3.13239 D19 0.98586 -0.00063 0.00000 -0.17440 -0.17466 0.81121 D20 3.13418 -0.00021 0.00000 -0.15687 -0.15701 2.97717 D21 -1.14206 -0.00011 0.00000 -0.15175 -0.15192 -1.29398 D22 -1.16099 -0.00039 0.00000 -0.16294 -0.16298 -1.32398 D23 0.98733 0.00003 0.00000 -0.14541 -0.14534 0.84199 D24 2.99427 0.00014 0.00000 -0.14030 -0.14025 2.85402 D25 3.11149 -0.00041 0.00000 -0.16301 -0.16276 2.94873 D26 -1.02337 0.00001 0.00000 -0.14548 -0.14512 -1.16849 D27 0.98357 0.00012 0.00000 -0.14037 -0.14003 0.84354 D28 -0.00921 -0.00010 0.00000 0.01055 0.01065 0.00144 D29 2.95155 -0.00003 0.00000 0.01278 0.01213 2.96368 D30 -2.98000 0.00004 0.00000 0.03508 0.03577 -2.94423 D31 -0.01924 0.00011 0.00000 0.03731 0.03725 0.01801 D32 -1.93513 0.00004 0.00000 0.03429 0.03356 -1.90157 D33 2.70505 0.00015 0.00000 0.03455 0.03501 2.74006 D34 -0.02180 -0.00001 0.00000 0.03501 0.03482 0.01302 D35 1.03365 -0.00010 0.00000 0.00902 0.00759 1.04124 D36 -0.60936 0.00001 0.00000 0.00927 0.00904 -0.60031 D37 2.94698 -0.00015 0.00000 0.00973 0.00886 2.95584 D38 -1.04950 0.00009 0.00000 0.02574 0.02744 -1.02205 D39 -2.94878 -0.00005 0.00000 0.00111 0.00227 -2.94651 D40 0.61067 -0.00054 0.00000 -0.01061 -0.01031 0.60036 D41 1.90886 0.00018 0.00000 0.02857 0.02948 1.93833 D42 0.00958 0.00004 0.00000 0.00395 0.00430 0.01388 D43 -2.71416 -0.00046 0.00000 -0.00777 -0.00828 -2.72244 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.304240 0.001800 NO RMS Displacement 0.086400 0.001200 NO Predicted change in Energy=-5.314682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447359 -0.664855 0.279941 2 1 0 1.262904 -1.212834 1.215758 3 1 0 2.036645 -1.209303 -0.473177 4 6 0 1.424686 0.718699 0.280469 5 1 0 1.290291 1.264399 1.224888 6 1 0 1.939534 1.278452 -0.514638 7 6 0 -1.248590 -0.768496 0.235393 8 1 0 -1.826017 -1.356279 0.965909 9 6 0 -1.294186 0.624835 0.322199 10 1 0 -1.906504 1.073791 1.120826 11 6 0 -0.447077 1.436145 -0.412597 12 1 0 -0.377947 2.509990 -0.192244 13 1 0 -0.131820 1.144372 -1.425167 14 6 0 -0.332757 -1.398854 -0.579956 15 1 0 -0.022922 -0.953987 -1.538429 16 1 0 -0.189021 -2.485564 -0.508997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100026 0.000000 3 H 1.100395 1.857737 0.000000 4 C 1.383741 2.152152 2.158627 0.000000 5 H 2.153977 2.477401 3.091871 1.098989 0.000000 6 H 2.156394 3.107830 2.489995 1.100267 1.856788 7 C 2.698308 2.732427 3.389566 3.059442 3.399659 8 H 3.415202 3.102327 4.124649 3.916941 4.080000 9 C 3.030042 3.273253 3.884729 2.720811 2.811300 10 H 3.870190 3.909324 4.827192 3.453855 3.204162 11 C 2.912507 3.548615 3.629179 2.120982 2.393595 12 H 3.692472 4.305147 4.443233 2.584892 2.518487 13 H 2.945251 3.804756 3.338909 2.348000 3.009916 14 C 2.108788 2.409424 2.379370 2.883222 3.603423 15 H 2.356224 3.050557 2.332759 2.863886 3.779112 16 H 2.571992 2.588959 2.565876 3.673501 4.388273 6 7 8 9 10 6 H 0.000000 7 C 3.862212 0.000000 8 H 4.828375 1.101165 0.000000 9 C 3.403595 1.396777 2.149889 0.000000 10 H 4.184332 2.147292 2.436333 1.101952 0.000000 11 C 2.393991 2.433671 3.405787 1.384103 2.147700 12 H 2.644115 3.418971 4.287921 2.158229 2.474531 13 H 2.266616 2.768339 3.852377 2.162014 3.104282 14 C 3.512199 1.378729 2.149729 2.415273 3.388703 15 H 3.143751 2.164051 3.112025 2.751496 3.838151 16 H 4.324188 2.150611 2.475962 3.403948 4.274936 11 12 13 14 15 11 C 0.000000 12 H 1.098398 0.000000 13 H 1.099917 1.856231 0.000000 14 C 2.842234 3.928285 2.687519 0.000000 15 H 2.675844 3.733283 2.104234 1.101170 0.000000 16 H 3.931372 5.009151 3.744206 1.098469 1.852849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438934 0.699936 -0.282013 2 1 0 1.245230 1.197791 -1.243614 3 1 0 1.999416 1.299321 0.451108 4 6 0 1.466726 -0.682116 -0.219578 5 1 0 1.363016 -1.274611 -1.139343 6 1 0 1.992606 -1.185892 0.605193 7 6 0 -1.259333 0.705839 -0.268263 8 1 0 -1.849498 1.238212 -1.030398 9 6 0 -1.253113 -0.690726 -0.291787 10 1 0 -1.839576 -1.197694 -1.074950 11 6 0 -0.385361 -1.436087 0.487434 12 1 0 -0.274636 -2.515522 0.317026 13 1 0 -0.092434 -1.087318 1.488618 14 6 0 -0.376379 1.405868 0.526248 15 1 0 -0.061401 1.016607 1.506983 16 1 0 -0.271565 2.492817 0.407127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3684220 3.8725241 2.4507953 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 142.2237242012 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003352 -0.000875 -0.000264 Ang= -0.40 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) = 0.111943693838 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 -0.000299766 -0.000264839 0.000157956 2 1 0.000690379 -0.000100560 0.000075479 3 1 -0.000521205 0.000290619 -0.000408357 4 6 0.000308275 0.000471760 0.000285755 5 1 -0.000808553 0.000279999 0.000319361 6 1 0.000886861 -0.000315773 0.000362263 7 6 -0.000501066 0.003589610 0.002374488 8 1 -0.000810346 -0.000348623 -0.000106345 9 6 -0.000219786 0.003714748 0.000833420 10 1 -0.000539069 0.000165312 0.000202625 11 6 -0.000692931 -0.005513179 0.000862098 12 1 -0.000131620 -0.000340363 0.000065917 13 1 -0.000374172 0.000843078 -0.001358939 14 6 0.003224614 -0.001712456 -0.003190558 15 1 -0.000449545 -0.000384253 -0.000530051 16 1 0.000237930 -0.000375079 0.000054889 ------------------------------------------------------------------- Cartesian Forces: Max 0.005513179 RMS 0.001419443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004599566 RMS 0.000783940 Search for a saddle point. Step number 19 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 13 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06473 0.00156 0.00579 0.01012 0.01475 Eigenvalues --- 0.01786 0.01810 0.02356 0.02860 0.02894 Eigenvalues --- 0.03235 0.03359 0.03966 0.04389 0.04523 Eigenvalues --- 0.05021 0.05201 0.05303 0.05483 0.05886 Eigenvalues --- 0.06741 0.06861 0.07203 0.07926 0.11581 Eigenvalues --- 0.11773 0.12782 0.14278 0.33941 0.34226 Eigenvalues --- 0.34608 0.34632 0.34659 0.34682 0.36167 Eigenvalues --- 0.36740 0.36920 0.37476 0.48168 0.50150 Eigenvalues --- 0.54601 0.75384 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D43 D40 1 -0.60265 -0.50515 -0.23336 0.19005 0.18460 D33 D36 D4 A26 D8 1 -0.17251 -0.15803 0.15679 0.11842 -0.11449 RFO step: Lambda0=3.873963085D-06 Lambda=-5.15845938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03212069 RMS(Int)= 0.00056675 Iteration 2 RMS(Cart)= 0.00069038 RMS(Int)= 0.00017789 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07875 0.00000 0.00000 -0.00101 -0.00101 2.07774 R2 2.07944 -0.00014 0.00000 -0.00063 -0.00063 2.07882 R3 2.61489 -0.00019 0.00000 -0.00016 -0.00026 2.61463 R4 3.98503 -0.00019 0.00000 0.02723 0.02726 4.01230 R5 2.07679 0.00051 0.00000 0.00132 0.00132 2.07810 R6 2.07920 -0.00001 0.00000 0.00011 0.00011 2.07931 R7 4.00807 0.00046 0.00000 -0.00633 -0.00643 4.00165 R8 2.08090 0.00054 0.00000 0.00147 0.00147 2.08237 R9 2.63953 -0.00043 0.00000 0.00127 0.00137 2.64089 R10 2.60542 0.00460 0.00000 0.00737 0.00735 2.61277 R11 2.08239 0.00051 0.00000 -0.00027 -0.00027 2.08212 R12 2.61558 -0.00259 0.00000 -0.00482 -0.00469 2.61089 R13 2.07567 -0.00033 0.00000 0.00122 0.00122 2.07689 R14 2.07854 0.00092 0.00000 0.00190 0.00190 2.08044 R15 2.08091 0.00018 0.00000 -0.00106 -0.00106 2.07985 R16 2.07581 0.00041 0.00000 0.00064 0.00064 2.07645 A1 2.01038 0.00003 0.00000 0.00223 0.00218 2.01256 A2 2.08864 0.00001 0.00000 0.00540 0.00535 2.09399 A3 1.60276 0.00061 0.00000 -0.01538 -0.01496 1.58780 A4 2.09872 -0.00003 0.00000 -0.00237 -0.00227 2.09646 A5 1.57156 -0.00033 0.00000 0.00218 0.00237 1.57393 A6 1.91171 -0.00028 0.00000 0.00093 0.00022 1.91192 A7 2.09302 0.00075 0.00000 0.00067 0.00080 2.09382 A8 2.09524 -0.00086 0.00000 -0.00226 -0.00226 2.09298 A9 1.93109 -0.00035 0.00000 -0.00541 -0.00626 1.92483 A10 2.01044 0.00008 0.00000 0.00152 0.00147 2.01191 A11 1.57572 -0.00057 0.00000 0.00551 0.00575 1.58147 A12 1.57552 0.00103 0.00000 0.00078 0.00123 1.57675 A13 2.06476 -0.00023 0.00000 0.00093 0.00097 2.06573 A14 2.09047 -0.00024 0.00000 -0.00329 -0.00324 2.08723 A15 2.11123 0.00054 0.00000 0.00508 0.00486 2.11609 A16 2.05963 0.00081 0.00000 0.00722 0.00721 2.06683 A17 2.13146 -0.00184 0.00000 -0.01761 -0.01763 2.11382 A18 2.07833 0.00102 0.00000 0.01064 0.01066 2.08898 A19 1.73996 0.00126 0.00000 -0.00216 -0.00273 1.73724 A20 1.78197 -0.00061 0.00000 -0.00947 -0.00919 1.77277 A21 1.52893 0.00036 0.00000 0.02474 0.02469 1.55362 A22 2.10027 -0.00118 0.00000 -0.00722 -0.00725 2.09302 A23 2.10442 0.00105 0.00000 0.01288 0.01288 2.11729 A24 2.01084 -0.00021 0.00000 -0.00994 -0.00991 2.00093 A25 1.73194 -0.00073 0.00000 -0.00222 -0.00242 1.72952 A26 1.54759 0.00087 0.00000 0.00412 0.00411 1.55169 A27 1.77986 -0.00003 0.00000 -0.00556 -0.00541 1.77445 A28 2.11407 -0.00015 0.00000 0.00179 0.00172 2.11578 A29 2.09558 0.00032 0.00000 -0.00001 0.00007 2.09565 A30 2.00323 -0.00020 0.00000 -0.00020 -0.00020 2.00302 D1 0.07169 -0.00037 0.00000 -0.04587 -0.04587 0.02582 D2 2.76282 -0.00041 0.00000 -0.04567 -0.04546 2.71735 D3 -1.72389 0.00021 0.00000 -0.04953 -0.04931 -1.77320 D4 -2.61703 -0.00041 0.00000 -0.05964 -0.05982 -2.67685 D5 0.07410 -0.00045 0.00000 -0.05943 -0.05942 0.01469 D6 1.87058 0.00017 0.00000 -0.06329 -0.06326 1.80731 D7 1.88602 0.00022 0.00000 -0.06185 -0.06184 1.82418 D8 -1.70603 0.00017 0.00000 -0.06164 -0.06144 -1.76747 D9 0.09044 0.00079 0.00000 -0.06550 -0.06528 0.02516 D10 1.16233 0.00024 0.00000 0.04848 0.04861 1.21094 D11 -3.00310 0.00018 0.00000 0.05086 0.05089 -2.95221 D12 -0.99489 0.00016 0.00000 0.05117 0.05119 -0.94370 D13 -3.11020 0.00026 0.00000 0.05055 0.05064 -3.05956 D14 -0.99245 0.00021 0.00000 0.05293 0.05293 -0.93952 D15 1.01576 0.00019 0.00000 0.05324 0.05323 1.06899 D16 -0.97516 0.00003 0.00000 0.04911 0.04923 -0.92593 D17 1.14259 -0.00003 0.00000 0.05149 0.05152 1.19411 D18 -3.13239 -0.00005 0.00000 0.05179 0.05182 -3.08057 D19 0.81121 0.00152 0.00000 0.07312 0.07320 0.88441 D20 2.97717 0.00050 0.00000 0.06117 0.06123 3.03840 D21 -1.29398 0.00033 0.00000 0.05585 0.05585 -1.23813 D22 -1.32398 0.00104 0.00000 0.07123 0.07130 -1.25268 D23 0.84199 0.00002 0.00000 0.05929 0.05932 0.90131 D24 2.85402 -0.00016 0.00000 0.05397 0.05395 2.90797 D25 2.94873 0.00095 0.00000 0.06967 0.06976 3.01849 D26 -1.16849 -0.00007 0.00000 0.05772 0.05778 -1.11071 D27 0.84354 -0.00024 0.00000 0.05240 0.05241 0.89595 D28 0.00144 0.00023 0.00000 -0.00364 -0.00360 -0.00216 D29 2.96368 0.00036 0.00000 -0.00083 -0.00093 2.96275 D30 -2.94423 -0.00020 0.00000 -0.01897 -0.01886 -2.96309 D31 0.01801 -0.00007 0.00000 -0.01617 -0.01619 0.00182 D32 -1.90157 0.00008 0.00000 -0.00986 -0.00995 -1.91153 D33 2.74006 -0.00047 0.00000 -0.01374 -0.01368 2.72637 D34 0.01302 -0.00033 0.00000 -0.01812 -0.01813 -0.00510 D35 1.04124 0.00051 0.00000 0.00618 0.00598 1.04722 D36 -0.60031 -0.00004 0.00000 0.00230 0.00225 -0.59807 D37 2.95584 0.00010 0.00000 -0.00208 -0.00219 2.95364 D38 -1.02205 -0.00055 0.00000 -0.01870 -0.01842 -1.04048 D39 -2.94651 -0.00020 0.00000 -0.00274 -0.00254 -2.94904 D40 0.60036 0.00084 0.00000 0.01176 0.01186 0.61222 D41 1.93833 -0.00043 0.00000 -0.01625 -0.01611 1.92222 D42 0.01388 -0.00009 0.00000 -0.00029 -0.00023 0.01365 D43 -2.72244 0.00096 0.00000 0.01422 0.01417 -2.70827 Item Value Threshold Converged? Maximum Force 0.004600 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.117460 0.001800 NO RMS Displacement 0.032159 0.001200 NO Predicted change in Energy=-2.806996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462340 -0.661146 0.262934 2 1 0 1.299773 -1.246092 1.179611 3 1 0 2.039999 -1.169571 -0.523166 4 6 0 1.417775 0.721011 0.307811 5 1 0 1.243966 1.234208 1.264748 6 1 0 1.949860 1.312243 -0.452480 7 6 0 -1.246549 -0.758148 0.249413 8 1 0 -1.822343 -1.340292 0.986877 9 6 0 -1.294265 0.636682 0.321382 10 1 0 -1.907060 1.100383 1.110972 11 6 0 -0.439802 1.419994 -0.430413 12 1 0 -0.365188 2.498009 -0.229880 13 1 0 -0.129264 1.118784 -1.442773 14 6 0 -0.342365 -1.403228 -0.573965 15 1 0 -0.045232 -0.973310 -1.542582 16 1 0 -0.197067 -2.489014 -0.488311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099493 0.000000 3 H 1.100064 1.858290 0.000000 4 C 1.383604 2.154867 2.156847 0.000000 5 H 2.154921 2.482387 3.099752 1.099686 0.000000 6 H 2.154938 3.103451 2.484456 1.100323 1.858292 7 C 2.710659 2.754471 3.401110 3.047941 3.347096 8 H 3.431395 3.129477 4.150550 3.899803 4.013416 9 C 3.047400 3.318196 3.884988 2.713385 2.773012 10 H 3.895511 3.974220 4.837600 3.441441 3.157613 11 C 2.903450 3.567396 3.586624 2.117581 2.396490 12 H 3.682796 4.333249 4.395690 2.574061 2.533867 13 H 2.934415 3.809420 3.284502 2.369831 3.038051 14 C 2.123216 2.407558 2.394334 2.896207 3.585161 15 H 2.372785 3.048571 2.329360 2.904319 3.796876 16 H 2.580523 2.562684 2.597424 3.680460 4.360295 6 7 8 9 10 6 H 0.000000 7 C 3.872493 0.000000 8 H 4.830859 1.101945 0.000000 9 C 3.402880 1.397501 2.151785 0.000000 10 H 4.167145 2.152370 2.445295 1.101811 0.000000 11 C 2.392192 2.420188 3.396956 1.381622 2.151944 12 H 2.610563 3.407210 4.282097 2.152118 2.475603 13 H 2.311031 2.763095 3.849255 2.168384 3.111673 14 C 3.555676 1.382617 2.151866 2.422601 3.399316 15 H 3.223734 2.168111 3.113031 2.761615 3.848110 16 H 4.365790 2.154424 2.477350 3.410194 4.285504 11 12 13 14 15 11 C 0.000000 12 H 1.099044 0.000000 13 H 1.100923 1.851764 0.000000 14 C 2.828548 3.916448 2.675964 0.000000 15 H 2.668428 3.724998 2.096158 1.100607 0.000000 16 H 3.916965 4.996543 3.732532 1.098808 1.852539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461427 0.681090 -0.262049 2 1 0 1.295934 1.217891 -1.207216 3 1 0 2.016371 1.240474 0.505589 4 6 0 1.451730 -0.702333 -0.241856 5 1 0 1.302746 -1.264282 -1.175304 6 1 0 1.988720 -1.243402 0.551616 7 6 0 -1.248990 0.709857 -0.283975 8 1 0 -1.829734 1.241818 -1.054713 9 6 0 -1.261183 -0.687576 -0.290276 10 1 0 -1.852314 -1.203355 -1.063919 11 6 0 -0.397068 -1.412671 0.507485 12 1 0 -0.293220 -2.496695 0.359145 13 1 0 -0.106846 -1.056325 1.507895 14 6 0 -0.371506 1.415741 0.518134 15 1 0 -0.075998 1.039606 1.509363 16 1 0 -0.252123 2.499623 0.382762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744783 3.8557545 2.4533507 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 142.1808855064 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001896 0.000933 0.005432 Ang= 0.67 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) = 0.111676886602 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 -0.000740730 0.000992537 -0.000221472 2 1 0.000210460 -0.000046074 0.000042285 3 1 -0.000296609 0.000072548 -0.000148205 4 6 0.000609613 -0.000821477 0.000139462 5 1 -0.000172224 -0.000005881 -0.000026316 6 1 0.000076197 -0.000033012 0.000103664 7 6 0.000657524 -0.000813836 -0.000288919 8 1 -0.000113738 -0.000008727 -0.000165925 9 6 0.000083051 -0.000494458 -0.000081282 10 1 0.000067146 -0.000018902 0.000036795 11 6 -0.000051984 0.000607603 -0.000425179 12 1 0.000035513 0.000025532 -0.000019703 13 1 0.000096236 -0.000202361 0.000204600 14 6 -0.000485246 0.000695462 0.000758413 15 1 0.000055050 -0.000024779 -0.000017285 16 1 -0.000030261 0.000075825 0.000109066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992537 RMS 0.000362484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001215208 RMS 0.000209049 Search for a saddle point. Step number 20 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 12 13 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07357 0.00102 0.00639 0.01041 0.01612 Eigenvalues --- 0.01782 0.01933 0.02070 0.02862 0.02918 Eigenvalues --- 0.03104 0.03314 0.04164 0.04365 0.04534 Eigenvalues --- 0.04978 0.05183 0.05291 0.05491 0.06037 Eigenvalues --- 0.06812 0.06822 0.07197 0.08018 0.11572 Eigenvalues --- 0.11779 0.12796 0.14293 0.33947 0.34234 Eigenvalues --- 0.34611 0.34634 0.34659 0.34685 0.36183 Eigenvalues --- 0.36743 0.36925 0.37477 0.48219 0.50282 Eigenvalues --- 0.54886 0.75479 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D40 1 -0.57835 -0.52160 -0.22115 0.19077 0.18686 D43 D33 D36 R3 A26 1 0.17956 -0.17018 -0.16361 0.12808 0.11629 RFO step: Lambda0=1.936772777D-07 Lambda=-9.45338105D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02621624 RMS(Int)= 0.00039627 Iteration 2 RMS(Cart)= 0.00050601 RMS(Int)= 0.00012354 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00003 0.00000 0.00056 0.00056 2.07830 R2 2.07882 -0.00008 0.00000 0.00016 0.00016 2.07898 R3 2.61463 -0.00094 0.00000 -0.00275 -0.00288 2.61175 R4 4.01230 -0.00036 0.00000 -0.01094 -0.01098 4.00131 R5 2.07810 0.00000 0.00000 0.00011 0.00011 2.07822 R6 2.07931 -0.00005 0.00000 -0.00050 -0.00050 2.07881 R7 4.00165 0.00006 0.00000 -0.00184 -0.00189 3.99976 R8 2.08237 -0.00005 0.00000 -0.00036 -0.00036 2.08201 R9 2.64089 -0.00003 0.00000 -0.00022 -0.00009 2.64080 R10 2.61277 -0.00122 0.00000 -0.00425 -0.00416 2.60861 R11 2.08212 -0.00002 0.00000 0.00010 0.00010 2.08222 R12 2.61089 0.00035 0.00000 0.00258 0.00263 2.61352 R13 2.07689 0.00002 0.00000 -0.00076 -0.00076 2.07614 R14 2.08044 -0.00011 0.00000 -0.00043 -0.00043 2.08001 R15 2.07985 0.00002 0.00000 0.00053 0.00053 2.08038 R16 2.07645 -0.00007 0.00000 0.00003 0.00003 2.07648 A1 2.01256 0.00003 0.00000 0.00035 0.00029 2.01285 A2 2.09399 0.00005 0.00000 0.00044 0.00045 2.09445 A3 1.58780 -0.00023 0.00000 -0.00877 -0.00856 1.57924 A4 2.09646 -0.00011 0.00000 -0.00265 -0.00256 2.09390 A5 1.57393 -0.00022 0.00000 -0.00323 -0.00297 1.57096 A6 1.91192 0.00048 0.00000 0.01554 0.01498 1.92690 A7 2.09382 0.00000 0.00000 -0.00110 -0.00111 2.09271 A8 2.09298 0.00006 0.00000 0.00357 0.00363 2.09661 A9 1.92483 -0.00037 0.00000 -0.01206 -0.01260 1.91223 A10 2.01191 -0.00001 0.00000 0.00054 0.00052 2.01244 A11 1.58147 0.00023 0.00000 0.01051 0.01076 1.59223 A12 1.57675 0.00006 0.00000 -0.00472 -0.00451 1.57223 A13 2.06573 0.00012 0.00000 0.00134 0.00141 2.06714 A14 2.08723 0.00011 0.00000 0.00239 0.00247 2.08969 A15 2.11609 -0.00023 0.00000 -0.00257 -0.00275 2.11334 A16 2.06683 -0.00007 0.00000 -0.00166 -0.00156 2.06527 A17 2.11382 0.00016 0.00000 0.00422 0.00402 2.11784 A18 2.08898 -0.00008 0.00000 -0.00263 -0.00253 2.08646 A19 1.73724 -0.00011 0.00000 -0.00648 -0.00668 1.73056 A20 1.77277 0.00001 0.00000 0.00329 0.00338 1.77615 A21 1.55362 -0.00007 0.00000 -0.00325 -0.00322 1.55040 A22 2.09302 0.00014 0.00000 0.00394 0.00407 2.09708 A23 2.11729 -0.00013 0.00000 -0.00544 -0.00556 2.11173 A24 2.00093 0.00005 0.00000 0.00401 0.00400 2.00493 A25 1.72952 0.00012 0.00000 0.00645 0.00621 1.73573 A26 1.55169 -0.00015 0.00000 -0.00484 -0.00476 1.54693 A27 1.77445 0.00004 0.00000 0.00101 0.00111 1.77556 A28 2.11578 0.00011 0.00000 0.00054 0.00049 2.11628 A29 2.09565 -0.00014 0.00000 -0.00163 -0.00154 2.09411 A30 2.00302 0.00003 0.00000 -0.00007 -0.00008 2.00294 D1 0.02582 -0.00022 0.00000 -0.04956 -0.04956 -0.02375 D2 2.71735 -0.00011 0.00000 -0.04185 -0.04171 2.67565 D3 -1.77320 -0.00025 0.00000 -0.05410 -0.05404 -1.82724 D4 -2.67685 -0.00016 0.00000 -0.04483 -0.04496 -2.72181 D5 0.01469 -0.00004 0.00000 -0.03711 -0.03711 -0.02242 D6 1.80731 -0.00019 0.00000 -0.04936 -0.04944 1.75788 D7 1.82418 -0.00015 0.00000 -0.04989 -0.04999 1.77419 D8 -1.76747 -0.00004 0.00000 -0.04217 -0.04214 -1.80961 D9 0.02516 -0.00019 0.00000 -0.05443 -0.05447 -0.02931 D10 1.21094 -0.00007 0.00000 0.04552 0.04557 1.25651 D11 -2.95221 0.00002 0.00000 0.04570 0.04569 -2.90652 D12 -0.94370 0.00003 0.00000 0.04465 0.04464 -0.89905 D13 -3.05956 -0.00005 0.00000 0.04570 0.04575 -3.01381 D14 -0.93952 0.00004 0.00000 0.04588 0.04587 -0.89364 D15 1.06899 0.00005 0.00000 0.04483 0.04483 1.11382 D16 -0.92593 -0.00015 0.00000 0.04500 0.04514 -0.88079 D17 1.19411 -0.00006 0.00000 0.04518 0.04526 1.23937 D18 -3.08057 -0.00005 0.00000 0.04413 0.04422 -3.03635 D19 0.88441 -0.00011 0.00000 0.04286 0.04266 0.92707 D20 3.03840 0.00000 0.00000 0.04590 0.04578 3.08417 D21 -1.23813 0.00004 0.00000 0.04954 0.04942 -1.18871 D22 -1.25268 -0.00012 0.00000 0.04238 0.04229 -1.21039 D23 0.90131 0.00000 0.00000 0.04541 0.04540 0.94671 D24 2.90797 0.00003 0.00000 0.04906 0.04905 2.95702 D25 3.01849 -0.00011 0.00000 0.04178 0.04173 3.06022 D26 -1.11071 0.00000 0.00000 0.04482 0.04484 -1.06587 D27 0.89595 0.00004 0.00000 0.04846 0.04849 0.94444 D28 -0.00216 0.00000 0.00000 -0.00045 -0.00044 -0.00260 D29 2.96275 0.00000 0.00000 -0.00120 -0.00121 2.96154 D30 -2.96309 -0.00005 0.00000 -0.00805 -0.00802 -2.97112 D31 0.00182 -0.00006 0.00000 -0.00880 -0.00879 -0.00697 D32 -1.91153 -0.00016 0.00000 -0.01527 -0.01529 -1.92682 D33 2.72637 -0.00008 0.00000 -0.01364 -0.01359 2.71278 D34 -0.00510 -0.00009 0.00000 -0.01034 -0.01036 -0.01547 D35 1.04722 -0.00010 0.00000 -0.00770 -0.00774 1.03948 D36 -0.59807 -0.00002 0.00000 -0.00606 -0.00603 -0.60410 D37 2.95364 -0.00003 0.00000 -0.00276 -0.00281 2.95084 D38 -1.04048 0.00000 0.00000 -0.00424 -0.00421 -1.04469 D39 -2.94904 0.00001 0.00000 -0.00540 -0.00537 -2.95441 D40 0.61222 -0.00018 0.00000 -0.01334 -0.01335 0.59887 D41 1.92222 0.00000 0.00000 -0.00489 -0.00487 1.91735 D42 0.01365 0.00000 0.00000 -0.00605 -0.00603 0.00762 D43 -2.70827 -0.00018 0.00000 -0.01399 -0.01401 -2.72229 Item Value Threshold Converged? Maximum Force 0.001215 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.094411 0.001800 NO RMS Displacement 0.026206 0.001200 NO Predicted change in Energy=-4.991443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462344 -0.654803 0.241783 2 1 0 1.327880 -1.267164 1.145371 3 1 0 2.023911 -1.135312 -0.573127 4 6 0 1.413907 0.723753 0.327657 5 1 0 1.218525 1.206209 1.296421 6 1 0 1.953357 1.341902 -0.405155 7 6 0 -1.246577 -0.755841 0.258426 8 1 0 -1.826311 -1.328936 0.999593 9 6 0 -1.291043 0.639815 0.313558 10 1 0 -1.906760 1.112896 1.095343 11 6 0 -0.431956 1.417332 -0.441535 12 1 0 -0.359581 2.497989 -0.257250 13 1 0 -0.109396 1.095930 -1.443623 14 6 0 -0.346674 -1.408493 -0.559966 15 1 0 -0.056627 -0.991770 -1.536781 16 1 0 -0.200421 -2.492994 -0.460538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099789 0.000000 3 H 1.100148 1.858784 0.000000 4 C 1.382077 2.154021 2.153982 0.000000 5 H 2.152922 2.480393 3.102672 1.099746 0.000000 6 H 2.155564 3.098803 2.483905 1.100058 1.858427 7 C 2.710856 2.770551 3.395817 3.045024 3.317198 8 H 3.441509 3.158162 4.163550 3.894104 3.973171 9 C 3.043407 3.344733 3.863445 2.706289 2.754043 10 H 3.899255 4.016228 4.825806 3.430395 3.133137 11 C 2.889471 3.580756 3.544657 2.116582 2.406065 12 H 3.675397 4.357895 4.356798 2.575906 2.563788 13 H 2.894137 3.788518 3.207367 2.365672 3.046864 14 C 2.117403 2.394217 2.386310 2.904134 3.568288 15 H 2.363073 3.030947 2.297363 2.929440 3.805806 16 H 2.576235 2.533240 2.608377 3.684395 4.334099 6 7 8 9 10 6 H 0.000000 7 C 3.883355 0.000000 8 H 4.836588 1.101752 0.000000 9 C 3.396411 1.397452 2.152472 0.000000 10 H 4.147824 2.151384 2.445033 1.101863 0.000000 11 C 2.386782 2.424095 3.400451 1.383014 2.151679 12 H 2.589999 3.411758 4.286759 2.155517 2.478256 13 H 2.322471 2.760291 3.846697 2.166106 3.110813 14 C 3.588702 1.380415 2.151251 2.418769 3.395780 15 H 3.281256 2.166659 3.111054 2.758551 3.844567 16 H 4.398665 2.151523 2.475991 3.406343 4.281916 11 12 13 14 15 11 C 0.000000 12 H 1.098644 0.000000 13 H 1.100693 1.853603 0.000000 14 C 2.829592 3.918215 2.666324 0.000000 15 H 2.672866 3.729263 2.090444 1.100888 0.000000 16 H 3.917221 4.997656 3.722246 1.098825 1.852741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432003 0.735595 -0.241140 2 1 0 1.269855 1.295997 -1.173446 3 1 0 1.949954 1.288700 0.556435 4 6 0 1.475056 -0.645628 -0.263616 5 1 0 1.324659 -1.183506 -1.210986 6 1 0 2.043950 -1.192842 0.502573 7 6 0 -1.277256 0.656762 -0.290523 8 1 0 -1.883283 1.156027 -1.063391 9 6 0 -1.229533 -0.739846 -0.281459 10 1 0 -1.802443 -1.287613 -1.046853 11 6 0 -0.331583 -1.423804 0.517675 12 1 0 -0.186170 -2.504591 0.384363 13 1 0 -0.044198 -1.036551 1.507104 14 6 0 -0.433039 1.403945 0.506070 15 1 0 -0.129442 1.052152 1.504080 16 1 0 -0.356767 2.490084 0.358077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772264 3.8660124 2.4568932 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 142.2417079055 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.000366 -0.000421 -0.020484 Ang= 2.35 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) = 0.111689866903 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.000506722 -0.001460328 0.000158488 2 1 0.000025588 0.000006864 -0.000018362 3 1 0.000554934 -0.000027747 0.000198572 4 6 -0.000665443 0.001057692 0.000072703 5 1 0.000282591 0.000141879 0.000011152 6 1 -0.000016383 0.000006679 -0.000142045 7 6 -0.001009036 0.001420810 0.000445053 8 1 0.000020371 0.000030593 0.000093469 9 6 0.000054688 0.001140981 0.000129246 10 1 -0.000034529 0.000042310 0.000016453 11 6 -0.000516772 -0.001578070 0.000576007 12 1 -0.000103543 -0.000064185 0.000106477 13 1 -0.000013022 0.000366119 -0.000302574 14 6 0.001015915 -0.000862668 -0.001114744 15 1 -0.000188578 -0.000110212 -0.000143493 16 1 0.000086497 -0.000110718 -0.000086403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578070 RMS 0.000567824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983390 RMS 0.000344176 Search for a saddle point. Step number 21 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 12 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07218 0.00081 0.00728 0.01094 0.01444 Eigenvalues --- 0.01761 0.01835 0.02111 0.02847 0.02957 Eigenvalues --- 0.03178 0.03306 0.04191 0.04429 0.04548 Eigenvalues --- 0.04962 0.05182 0.05268 0.05466 0.06074 Eigenvalues --- 0.06823 0.06905 0.07240 0.08189 0.11669 Eigenvalues --- 0.11799 0.12907 0.14504 0.33964 0.34248 Eigenvalues --- 0.34617 0.34636 0.34663 0.34692 0.36195 Eigenvalues --- 0.36747 0.36935 0.37478 0.48350 0.50341 Eigenvalues --- 0.55233 0.75721 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D40 1 -0.58156 -0.52387 -0.22739 0.18642 0.17862 D43 D33 D36 R3 A26 1 0.17438 -0.17057 -0.16427 0.12611 0.11857 RFO step: Lambda0=3.189097473D-07 Lambda=-7.39670290D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00971395 RMS(Int)= 0.00005523 Iteration 2 RMS(Cart)= 0.00007055 RMS(Int)= 0.00001693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07830 -0.00002 0.00000 -0.00012 -0.00012 2.07818 R2 2.07898 0.00015 0.00000 0.00024 0.00024 2.07922 R3 2.61175 0.00127 0.00000 0.00282 0.00281 2.61455 R4 4.00131 0.00048 0.00000 0.00270 0.00269 4.00400 R5 2.07822 0.00002 0.00000 -0.00022 -0.00022 2.07800 R6 2.07881 0.00009 0.00000 0.00029 0.00029 2.07910 R7 3.99976 0.00014 0.00000 0.00863 0.00862 4.00838 R8 2.08201 0.00004 0.00000 0.00024 0.00024 2.08225 R9 2.64080 -0.00010 0.00000 -0.00032 -0.00030 2.64050 R10 2.60861 0.00198 0.00000 0.00349 0.00350 2.61211 R11 2.08222 0.00005 0.00000 -0.00011 -0.00011 2.08211 R12 2.61352 -0.00104 0.00000 -0.00311 -0.00311 2.61040 R13 2.07614 -0.00005 0.00000 0.00043 0.00043 2.07656 R14 2.08001 0.00016 0.00000 0.00007 0.00007 2.08008 R15 2.08038 0.00004 0.00000 -0.00006 -0.00006 2.08032 R16 2.07648 0.00011 0.00000 0.00025 0.00025 2.07673 A1 2.01285 -0.00006 0.00000 -0.00112 -0.00116 2.01170 A2 2.09445 -0.00007 0.00000 -0.00117 -0.00116 2.09329 A3 1.57924 0.00051 0.00000 0.00600 0.00601 1.58526 A4 2.09390 0.00010 0.00000 0.00043 0.00046 2.09436 A5 1.57096 0.00037 0.00000 0.00802 0.00805 1.57901 A6 1.92690 -0.00077 0.00000 -0.00910 -0.00916 1.91774 A7 2.09271 0.00014 0.00000 0.00144 0.00143 2.09414 A8 2.09661 -0.00019 0.00000 -0.00147 -0.00146 2.09515 A9 1.91223 0.00043 0.00000 0.00670 0.00664 1.91887 A10 2.01244 -0.00002 0.00000 -0.00100 -0.00100 2.01143 A11 1.59223 -0.00034 0.00000 -0.00412 -0.00409 1.58814 A12 1.57223 0.00004 0.00000 -0.00075 -0.00073 1.57150 A13 2.06714 -0.00020 0.00000 -0.00139 -0.00138 2.06577 A14 2.08969 -0.00013 0.00000 -0.00231 -0.00230 2.08739 A15 2.11334 0.00033 0.00000 0.00293 0.00290 2.11625 A16 2.06527 0.00022 0.00000 0.00178 0.00180 2.06707 A17 2.11784 -0.00042 0.00000 -0.00447 -0.00451 2.11333 A18 2.08646 0.00020 0.00000 0.00278 0.00281 2.08926 A19 1.73056 0.00038 0.00000 0.00077 0.00074 1.73130 A20 1.77615 -0.00012 0.00000 -0.00182 -0.00181 1.77434 A21 1.55040 0.00000 0.00000 0.00062 0.00063 1.55102 A22 2.09708 -0.00035 0.00000 -0.00205 -0.00203 2.09505 A23 2.11173 0.00033 0.00000 0.00514 0.00513 2.11686 A24 2.00493 -0.00007 0.00000 -0.00279 -0.00279 2.00214 A25 1.73573 -0.00009 0.00000 0.00153 0.00150 1.73723 A26 1.54693 0.00031 0.00000 0.00532 0.00533 1.55227 A27 1.77556 -0.00014 0.00000 -0.00302 -0.00301 1.77255 A28 2.11628 -0.00017 0.00000 -0.00031 -0.00033 2.11595 A29 2.09411 0.00021 0.00000 -0.00002 -0.00001 2.09410 A30 2.00294 -0.00008 0.00000 -0.00119 -0.00119 2.00176 D1 -0.02375 0.00020 0.00000 0.01664 0.01664 -0.00711 D2 2.67565 0.00002 0.00000 0.01375 0.01377 2.68941 D3 -1.82724 0.00026 0.00000 0.01658 0.01658 -1.81066 D4 -2.72181 0.00029 0.00000 0.02167 0.02166 -2.70015 D5 -0.02242 0.00011 0.00000 0.01878 0.01878 -0.00364 D6 1.75788 0.00035 0.00000 0.02161 0.02159 1.77947 D7 1.77419 0.00029 0.00000 0.01745 0.01744 1.79162 D8 -1.80961 0.00011 0.00000 0.01456 0.01456 -1.79504 D9 -0.02931 0.00035 0.00000 0.01739 0.01737 -0.01194 D10 1.25651 0.00018 0.00000 -0.01376 -0.01378 1.24273 D11 -2.90652 0.00005 0.00000 -0.01300 -0.01302 -2.91953 D12 -0.89905 0.00003 0.00000 -0.01327 -0.01329 -0.91235 D13 -3.01381 0.00012 0.00000 -0.01478 -0.01476 -3.02856 D14 -0.89364 0.00000 0.00000 -0.01402 -0.01400 -0.90764 D15 1.11382 -0.00002 0.00000 -0.01429 -0.01427 1.09955 D16 -0.88079 0.00021 0.00000 -0.01291 -0.01290 -0.89369 D17 1.23937 0.00009 0.00000 -0.01216 -0.01214 1.22723 D18 -3.03635 0.00007 0.00000 -0.01242 -0.01242 -3.04877 D19 0.92707 0.00033 0.00000 -0.01065 -0.01069 0.91639 D20 3.08417 0.00005 0.00000 -0.01319 -0.01320 3.07097 D21 -1.18871 -0.00003 0.00000 -0.01604 -0.01606 -1.20477 D22 -1.21039 0.00022 0.00000 -0.01212 -0.01213 -1.22252 D23 0.94671 -0.00007 0.00000 -0.01465 -0.01465 0.93207 D24 2.95702 -0.00014 0.00000 -0.01751 -0.01751 2.93951 D25 3.06022 0.00024 0.00000 -0.01105 -0.01107 3.04915 D26 -1.06587 -0.00004 0.00000 -0.01359 -0.01359 -1.07945 D27 0.94444 -0.00012 0.00000 -0.01644 -0.01644 0.92799 D28 -0.00260 0.00007 0.00000 0.00443 0.00443 0.00182 D29 2.96154 0.00009 0.00000 0.00532 0.00532 2.96687 D30 -2.97112 0.00011 0.00000 0.00970 0.00970 -2.96141 D31 -0.00697 0.00013 0.00000 0.01060 0.01060 0.00363 D32 -1.92682 0.00023 0.00000 0.00592 0.00592 -1.92090 D33 2.71278 -0.00005 0.00000 -0.00129 -0.00128 2.71150 D34 -0.01547 0.00009 0.00000 0.00327 0.00326 -0.01220 D35 1.03948 0.00019 0.00000 0.00068 0.00068 1.04016 D36 -0.60410 -0.00010 0.00000 -0.00653 -0.00652 -0.61062 D37 2.95084 0.00004 0.00000 -0.00197 -0.00198 2.94886 D38 -1.04469 -0.00008 0.00000 -0.00213 -0.00213 -1.04682 D39 -2.95441 -0.00005 0.00000 0.00033 0.00033 -2.95408 D40 0.59887 0.00023 0.00000 0.00013 0.00013 0.59900 D41 1.91735 -0.00005 0.00000 -0.00134 -0.00134 1.91601 D42 0.00762 -0.00003 0.00000 0.00113 0.00113 0.00875 D43 -2.72229 0.00025 0.00000 0.00093 0.00092 -2.72136 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.036462 0.001800 NO RMS Displacement 0.009718 0.001200 NO Predicted change in Energy=-3.709268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465025 -0.660045 0.248860 2 1 0 1.323185 -1.262803 1.157681 3 1 0 2.037589 -1.148375 -0.553832 4 6 0 1.414939 0.720709 0.321319 5 1 0 1.226770 1.213955 1.285936 6 1 0 1.950180 1.331044 -0.421298 7 6 0 -1.248221 -0.753842 0.253545 8 1 0 -1.827755 -1.330982 0.991915 9 6 0 -1.293867 0.641231 0.317682 10 1 0 -1.905785 1.110488 1.104658 11 6 0 -0.438350 1.418344 -0.438863 12 1 0 -0.363722 2.498215 -0.249588 13 1 0 -0.119232 1.104232 -1.444402 14 6 0 -0.344095 -1.404911 -0.564583 15 1 0 -0.053485 -0.986826 -1.540614 16 1 0 -0.198598 -2.489923 -0.468237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099724 0.000000 3 H 1.100277 1.858156 0.000000 4 C 1.383562 2.154587 2.155704 0.000000 5 H 2.155034 2.481951 3.102060 1.099629 0.000000 6 H 2.156136 3.100700 2.484497 1.100214 1.857869 7 C 2.714871 2.772838 3.406473 3.044884 3.326205 8 H 3.441612 3.156034 4.166961 3.895408 3.986638 9 C 3.051154 3.343637 3.880828 2.709974 2.760279 10 H 3.902504 4.007689 4.837691 3.434058 3.139501 11 C 2.900948 3.583366 3.568128 2.121144 2.406103 12 H 3.683392 4.355608 4.376812 2.578584 2.556721 13 H 2.913706 3.801876 3.243337 2.370347 3.046064 14 C 2.118828 2.401294 2.395485 2.897807 3.570784 15 H 2.369573 3.041740 2.317850 2.922113 3.804192 16 H 2.574941 2.542686 2.609140 3.679003 4.339068 6 7 8 9 10 6 H 0.000000 7 C 3.877103 0.000000 8 H 4.832841 1.101881 0.000000 9 C 3.397907 1.397292 2.151569 0.000000 10 H 4.152789 2.152327 2.445317 1.101806 0.000000 11 C 2.390190 2.419444 3.396522 1.381366 2.151882 12 H 2.597291 3.407543 4.283394 2.152987 2.477443 13 H 2.319624 2.758637 3.845122 2.167736 3.112799 14 C 3.573469 1.382269 2.151604 2.422221 3.398893 15 H 3.261911 2.168105 3.111299 2.764486 3.850611 16 H 4.383976 2.153289 2.475751 3.409019 4.283859 11 12 13 14 15 11 C 0.000000 12 H 1.098871 0.000000 13 H 1.100732 1.852173 0.000000 14 C 2.827624 3.915865 2.668416 0.000000 15 H 2.673353 3.729411 2.094303 1.100857 0.000000 16 H 3.915724 4.995658 3.725205 1.098956 1.852121 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471222 0.666093 -0.247504 2 1 0 1.331700 1.223753 -1.185022 3 1 0 2.027103 1.199659 0.537934 4 6 0 1.441707 -0.717128 -0.255978 5 1 0 1.272165 -1.257446 -1.198579 6 1 0 1.976662 -1.284263 0.520329 7 6 0 -1.242835 0.719387 -0.287236 8 1 0 -1.821653 1.252908 -1.058252 9 6 0 -1.267806 -0.677682 -0.286679 10 1 0 -1.863495 -1.192051 -1.057755 11 6 0 -0.410420 -1.406006 0.514947 12 1 0 -0.318134 -2.492290 0.377154 13 1 0 -0.107887 -1.040766 1.508268 14 6 0 -0.357956 1.421126 0.509770 15 1 0 -0.073129 1.053248 1.507480 16 1 0 -0.226805 2.502517 0.364520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770912 3.8550488 2.4532508 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 142.1854418481 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.000184 0.000412 0.025546 Ang= -2.93 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) = 0.111661626934 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 -0.000190544 0.000774171 0.000184221 2 1 -0.000095837 -0.000030590 -0.000074916 3 1 -0.000200197 0.000055422 -0.000019239 4 6 0.000119908 -0.000557226 -0.000168571 5 1 -0.000063419 -0.000016621 -0.000044194 6 1 -0.000052863 -0.000092198 -0.000051379 7 6 0.000231620 -0.000596157 0.000212706 8 1 0.000026992 -0.000030054 0.000029630 9 6 -0.000127764 -0.000272877 -0.000118412 10 1 -0.000050884 -0.000000301 -0.000061659 11 6 0.000510990 0.000509853 -0.000072845 12 1 0.000030357 -0.000000928 0.000058263 13 1 -0.000029499 -0.000015232 -0.000012633 14 6 -0.000156410 0.000176302 -0.000010293 15 1 0.000096098 0.000076266 0.000126837 16 1 -0.000048547 0.000020169 0.000022484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774171 RMS 0.000218533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707765 RMS 0.000136012 Search for a saddle point. Step number 22 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 12 13 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07112 -0.00368 0.00956 0.01088 0.01471 Eigenvalues --- 0.01763 0.01848 0.02155 0.02845 0.03021 Eigenvalues --- 0.03202 0.03316 0.04230 0.04458 0.04545 Eigenvalues --- 0.04968 0.05183 0.05277 0.05503 0.06130 Eigenvalues --- 0.06824 0.06960 0.07237 0.08575 0.11696 Eigenvalues --- 0.11795 0.12965 0.14441 0.33973 0.34273 Eigenvalues --- 0.34620 0.34639 0.34663 0.34694 0.36197 Eigenvalues --- 0.36752 0.36929 0.37479 0.48690 0.50361 Eigenvalues --- 0.55241 0.75672 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D40 1 -0.57942 -0.52562 -0.22710 0.19042 0.17398 D33 D43 D36 R3 A26 1 -0.17264 0.17110 -0.16751 0.12496 0.12141 RFO step: Lambda0=1.158758205D-07 Lambda=-3.69568366D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07903765 RMS(Int)= 0.00337679 Iteration 2 RMS(Cart)= 0.00414701 RMS(Int)= 0.00118042 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00118042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07818 -0.00003 0.00000 -0.00129 -0.00129 2.07688 R2 2.07922 -0.00011 0.00000 -0.00194 -0.00194 2.07728 R3 2.61455 -0.00071 0.00000 -0.02269 -0.02290 2.59165 R4 4.00400 -0.00021 0.00000 0.00568 0.00586 4.00986 R5 2.07800 -0.00004 0.00000 0.00005 0.00005 2.07805 R6 2.07910 -0.00004 0.00000 -0.00022 -0.00022 2.07888 R7 4.00838 -0.00025 0.00000 -0.03464 -0.03491 3.97347 R8 2.08225 0.00002 0.00000 0.00015 0.00015 2.08240 R9 2.64050 0.00023 0.00000 0.00265 0.00282 2.64332 R10 2.61211 -0.00039 0.00000 -0.01112 -0.01124 2.60087 R11 2.08211 -0.00002 0.00000 0.00116 0.00116 2.08327 R12 2.61040 0.00047 0.00000 0.01489 0.01518 2.62559 R13 2.07656 0.00001 0.00000 0.00002 0.00002 2.07658 R14 2.08008 0.00001 0.00000 0.00071 0.00071 2.08079 R15 2.08032 -0.00006 0.00000 -0.00288 -0.00288 2.07744 R16 2.07673 -0.00002 0.00000 -0.00128 -0.00128 2.07544 A1 2.01170 0.00002 0.00000 0.00260 0.00159 2.01328 A2 2.09329 0.00011 0.00000 0.01868 0.01891 2.11220 A3 1.58526 -0.00024 0.00000 -0.00771 -0.00568 1.57957 A4 2.09436 -0.00010 0.00000 -0.00297 -0.00284 2.09152 A5 1.57901 -0.00015 0.00000 -0.06096 -0.05922 1.51979 A6 1.91774 0.00032 0.00000 0.02341 0.01841 1.93615 A7 2.09414 -0.00003 0.00000 0.00683 0.00752 2.10166 A8 2.09515 0.00002 0.00000 -0.00916 -0.00936 2.08579 A9 1.91887 -0.00005 0.00000 -0.00620 -0.01126 1.90761 A10 2.01143 0.00003 0.00000 0.00757 0.00749 2.01893 A11 1.58814 0.00004 0.00000 -0.02582 -0.02401 1.56413 A12 1.57150 -0.00004 0.00000 0.02129 0.02369 1.59519 A13 2.06577 0.00012 0.00000 0.00639 0.00638 2.07215 A14 2.08739 0.00008 0.00000 0.00776 0.00799 2.09538 A15 2.11625 -0.00021 0.00000 -0.01402 -0.01440 2.10184 A16 2.06707 -0.00008 0.00000 -0.01067 -0.01085 2.05621 A17 2.11333 0.00016 0.00000 0.02401 0.02397 2.13729 A18 2.08926 -0.00008 0.00000 -0.01411 -0.01407 2.07519 A19 1.73130 -0.00016 0.00000 0.03262 0.02958 1.76088 A20 1.77434 0.00006 0.00000 -0.01202 -0.00963 1.76471 A21 1.55102 0.00005 0.00000 0.00079 0.00092 1.55195 A22 2.09505 0.00009 0.00000 -0.00585 -0.00602 2.08903 A23 2.11686 -0.00008 0.00000 -0.00994 -0.00946 2.10741 A24 2.00214 0.00001 0.00000 0.00673 0.00650 2.00864 A25 1.73723 -0.00006 0.00000 -0.04023 -0.04188 1.69536 A26 1.55227 -0.00011 0.00000 -0.01943 -0.01975 1.53251 A27 1.77255 0.00010 0.00000 0.02001 0.02156 1.79411 A28 2.11595 0.00009 0.00000 0.00992 0.00910 2.12505 A29 2.09410 -0.00009 0.00000 -0.00576 -0.00567 2.08843 A30 2.00176 0.00004 0.00000 0.01299 0.01287 2.01463 D1 -0.00711 -0.00003 0.00000 0.11966 0.11957 0.11246 D2 2.68941 0.00004 0.00000 0.13491 0.13608 2.82549 D3 -1.81066 -0.00004 0.00000 0.15297 0.15365 -1.65702 D4 -2.70015 -0.00009 0.00000 0.07273 0.07152 -2.62863 D5 -0.00364 -0.00002 0.00000 0.08798 0.08804 0.08440 D6 1.77947 -0.00010 0.00000 0.10604 0.10561 1.88508 D7 1.79162 -0.00006 0.00000 0.13518 0.13502 1.92665 D8 -1.79504 0.00000 0.00000 0.15043 0.15154 -1.64351 D9 -0.01194 -0.00007 0.00000 0.16849 0.16910 0.15717 D10 1.24273 -0.00007 0.00000 -0.12657 -0.12697 1.11576 D11 -2.91953 -0.00001 0.00000 -0.12336 -0.12319 -3.04272 D12 -0.91235 0.00001 0.00000 -0.11279 -0.11292 -1.02526 D13 -3.02856 -0.00006 0.00000 -0.12530 -0.12544 3.12918 D14 -0.90764 0.00000 0.00000 -0.12209 -0.12166 -1.02930 D15 1.09955 0.00002 0.00000 -0.11152 -0.11139 0.98816 D16 -0.89369 -0.00016 0.00000 -0.14936 -0.14987 -1.04356 D17 1.22723 -0.00010 0.00000 -0.14615 -0.14609 1.08114 D18 -3.04877 -0.00008 0.00000 -0.13558 -0.13582 3.09860 D19 0.91639 -0.00011 0.00000 -0.16401 -0.16281 0.75357 D20 3.07097 -0.00005 0.00000 -0.16270 -0.16202 2.90895 D21 -1.20477 -0.00002 0.00000 -0.15653 -0.15588 -1.36065 D22 -1.22252 -0.00008 0.00000 -0.15852 -0.15815 -1.38066 D23 0.93207 -0.00002 0.00000 -0.15721 -0.15735 0.77472 D24 2.93951 0.00001 0.00000 -0.15104 -0.15121 2.78830 D25 3.04915 -0.00012 0.00000 -0.16627 -0.16553 2.88362 D26 -1.07945 -0.00005 0.00000 -0.16496 -0.16473 -1.24418 D27 0.92799 -0.00003 0.00000 -0.15879 -0.15859 0.76940 D28 0.00182 -0.00004 0.00000 -0.01293 -0.01290 -0.01107 D29 2.96687 -0.00008 0.00000 -0.01938 -0.02057 2.94630 D30 -2.96141 -0.00006 0.00000 -0.01463 -0.01356 -2.97497 D31 0.00363 -0.00010 0.00000 -0.02108 -0.02123 -0.01760 D32 -1.92090 -0.00008 0.00000 0.01744 0.01602 -1.90488 D33 2.71150 0.00008 0.00000 0.06341 0.06387 2.77536 D34 -0.01220 -0.00004 0.00000 0.01260 0.01244 0.00024 D35 1.04016 -0.00006 0.00000 0.01898 0.01649 1.05665 D36 -0.61062 0.00009 0.00000 0.06496 0.06433 -0.54629 D37 2.94886 -0.00002 0.00000 0.01414 0.01291 2.96177 D38 -1.04682 0.00008 0.00000 0.03731 0.03981 -1.00700 D39 -2.95408 0.00008 0.00000 0.03226 0.03402 -2.92006 D40 0.59900 0.00002 0.00000 0.05645 0.05704 0.65604 D41 1.91601 0.00004 0.00000 0.03119 0.03244 1.94845 D42 0.00875 0.00004 0.00000 0.02614 0.02665 0.03539 D43 -2.72136 -0.00002 0.00000 0.05033 0.04967 -2.67170 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.264404 0.001800 NO RMS Displacement 0.078850 0.001200 NO Predicted change in Energy=-1.260421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425020 -0.639362 0.305908 2 1 0 1.191975 -1.176152 1.236195 3 1 0 1.991283 -1.214638 -0.440250 4 6 0 1.440087 0.731409 0.265677 5 1 0 1.322557 1.316811 1.189116 6 1 0 1.954029 1.243590 -0.561215 7 6 0 -1.238661 -0.789625 0.237199 8 1 0 -1.810846 -1.385809 0.966227 9 6 0 -1.286883 0.605617 0.324184 10 1 0 -1.908890 1.050277 1.118360 11 6 0 -0.429963 1.427756 -0.397072 12 1 0 -0.359748 2.495151 -0.145529 13 1 0 -0.137387 1.170591 -1.426976 14 6 0 -0.335021 -1.405062 -0.598820 15 1 0 -0.004650 -0.938415 -1.537770 16 1 0 -0.188322 -2.491627 -0.535058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099039 0.000000 3 H 1.099249 1.857644 0.000000 4 C 1.371444 2.154589 2.142254 0.000000 5 H 2.148759 2.496824 3.083871 1.099658 0.000000 6 H 2.139453 3.109109 2.461484 1.100098 1.862197 7 C 2.668801 2.656198 3.327478 3.080592 3.450081 8 H 3.385858 3.022213 4.057544 3.942328 4.143917 9 C 2.984078 3.186094 3.826756 2.730496 2.839556 10 H 3.824906 3.819192 4.771839 3.470503 3.243192 11 C 2.864982 3.475425 3.584208 2.102671 2.366354 12 H 3.635156 4.218467 4.401902 2.553288 2.449472 13 H 2.952953 3.790367 3.345771 2.355075 2.999459 14 C 2.121927 2.398206 2.339465 2.909102 3.654158 15 H 2.352134 3.030397 2.294471 2.850965 3.779343 16 H 2.596341 2.602505 2.527918 3.698764 4.445192 6 7 8 9 10 6 H 0.000000 7 C 3.868423 0.000000 8 H 4.839534 1.101958 0.000000 9 C 3.419715 1.398783 2.156973 0.000000 10 H 4.216690 2.147299 2.442800 1.102420 0.000000 11 C 2.396722 2.443987 3.417831 1.389401 2.150871 12 H 2.663224 3.421801 4.289933 2.156513 2.466761 13 H 2.264705 2.797272 3.881117 2.169585 3.103455 14 C 3.500931 1.376319 2.151232 2.408486 3.384443 15 H 3.090506 2.166895 3.119696 2.737705 3.825709 16 H 4.306065 2.143923 2.471695 3.396771 4.270741 11 12 13 14 15 11 C 0.000000 12 H 1.098879 0.000000 13 H 1.101107 1.856343 0.000000 14 C 2.841580 3.926543 2.712728 0.000000 15 H 2.660987 3.722070 2.116082 1.099332 0.000000 16 H 3.929249 5.004905 3.769610 1.098277 1.857857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172275 1.036547 -0.311752 2 1 0 0.804027 1.430539 -1.269380 3 1 0 1.513058 1.793504 0.408825 4 6 0 1.614648 -0.257024 -0.202946 5 1 0 1.707111 -0.890838 -1.096802 6 1 0 2.244241 -0.544235 0.652236 7 6 0 -1.405474 0.346641 -0.270050 8 1 0 -2.118869 0.699678 -1.032117 9 6 0 -1.012662 -0.995739 -0.287537 10 1 0 -1.446165 -1.648468 -1.063005 11 6 0 0.041977 -1.474122 0.480137 12 1 0 0.448364 -2.475838 0.282778 13 1 0 0.216035 -1.091908 1.498003 14 6 0 -0.758948 1.251574 0.540724 15 1 0 -0.320436 0.955031 1.504207 16 1 0 -0.958252 2.325269 0.423802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3859263 3.8866434 2.4664594 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 142.3999836004 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988728 -0.000063 -0.002418 -0.149704 Ang= -17.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112847143505 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 0.003381127 -0.013065333 -0.000010577 2 1 0.001991354 0.000625098 0.001376293 3 1 0.001914310 -0.001217821 -0.000214700 4 6 -0.001437794 0.010013394 0.000978980 5 1 0.000104574 0.000395891 0.000281844 6 1 0.001473410 0.001176537 0.000685404 7 6 -0.002109574 0.006508453 -0.000930523 8 1 -0.000397346 0.000500846 -0.000600153 9 6 0.002393240 0.006600098 0.000096960 10 1 0.000360258 0.000154734 0.000355024 11 6 -0.007728032 -0.007404898 0.002140709 12 1 -0.000664468 0.000018378 -0.000586087 13 1 0.000283959 0.000057107 0.000279070 14 6 0.000834286 -0.003389851 -0.001398494 15 1 -0.001299595 -0.000526389 -0.001627811 16 1 0.000900292 -0.000446244 -0.000825939 ------------------------------------------------------------------- Cartesian Forces: Max 0.013065333 RMS 0.003353181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012031219 RMS 0.002125263 Search for a saddle point. Step number 23 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 13 14 15 16 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07196 0.00148 0.00683 0.01090 0.01569 Eigenvalues --- 0.01760 0.01841 0.02141 0.02926 0.03021 Eigenvalues --- 0.03191 0.03344 0.04188 0.04431 0.04549 Eigenvalues --- 0.05006 0.05190 0.05291 0.05533 0.06113 Eigenvalues --- 0.06826 0.06932 0.07222 0.08865 0.11690 Eigenvalues --- 0.11796 0.12958 0.14476 0.33941 0.34310 Eigenvalues --- 0.34617 0.34641 0.34663 0.34707 0.36216 Eigenvalues --- 0.36759 0.36927 0.37480 0.49447 0.50347 Eigenvalues --- 0.55212 0.75256 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D33 1 -0.56291 -0.53966 -0.23666 0.18929 -0.18366 D36 D40 D43 A26 R3 1 -0.18121 0.16228 0.16117 0.12726 0.12081 RFO step: Lambda0=3.705319906D-05 Lambda=-2.03395885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03571874 RMS(Int)= 0.00072908 Iteration 2 RMS(Cart)= 0.00086727 RMS(Int)= 0.00033331 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00033331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07688 0.00044 0.00000 0.00016 0.00016 2.07705 R2 2.07728 0.00177 0.00000 0.00208 0.00208 2.07936 R3 2.59165 0.01203 0.00000 0.02687 0.02707 2.61872 R4 4.00986 0.00380 0.00000 0.00453 0.00475 4.01461 R5 2.07805 0.00044 0.00000 -0.00036 -0.00036 2.07769 R6 2.07888 0.00072 0.00000 0.00121 0.00121 2.08009 R7 3.97347 0.00353 0.00000 0.02556 0.02549 3.99896 R8 2.08240 -0.00046 0.00000 -0.00023 -0.00023 2.08217 R9 2.64332 -0.00092 0.00000 -0.00361 -0.00382 2.63950 R10 2.60087 0.00583 0.00000 0.01066 0.01051 2.61137 R11 2.08327 0.00011 0.00000 -0.00088 -0.00088 2.08239 R12 2.62559 -0.00833 0.00000 -0.01489 -0.01495 2.61064 R13 2.07658 -0.00016 0.00000 0.00087 0.00087 2.07745 R14 2.08079 -0.00020 0.00000 -0.00082 -0.00082 2.07997 R15 2.07744 0.00078 0.00000 0.00254 0.00254 2.07997 R16 2.07544 0.00051 0.00000 0.00084 0.00084 2.07629 A1 2.01328 -0.00012 0.00000 0.00198 0.00102 2.01431 A2 2.11220 -0.00151 0.00000 -0.01685 -0.01658 2.09562 A3 1.57957 0.00393 0.00000 0.02485 0.02488 1.60446 A4 2.09152 0.00145 0.00000 0.00388 0.00413 2.09565 A5 1.51979 0.00189 0.00000 0.04236 0.04255 1.56235 A6 1.93615 -0.00501 0.00000 -0.03412 -0.03471 1.90144 A7 2.10166 0.00050 0.00000 -0.00274 -0.00268 2.09898 A8 2.08579 -0.00033 0.00000 -0.00026 -0.00053 2.08526 A9 1.90761 0.00079 0.00000 0.02481 0.02407 1.93169 A10 2.01893 -0.00045 0.00000 -0.00712 -0.00718 2.01175 A11 1.56413 -0.00091 0.00000 0.00939 0.00947 1.57360 A12 1.59519 0.00069 0.00000 -0.01188 -0.01143 1.58376 A13 2.07215 -0.00152 0.00000 -0.00536 -0.00551 2.06664 A14 2.09538 -0.00103 0.00000 -0.00695 -0.00704 2.08834 A15 2.10184 0.00264 0.00000 0.01321 0.01339 2.11524 A16 2.05621 0.00114 0.00000 0.01050 0.01029 2.06651 A17 2.13729 -0.00190 0.00000 -0.02198 -0.02171 2.11558 A18 2.07519 0.00085 0.00000 0.01222 0.01210 2.08729 A19 1.76088 0.00272 0.00000 -0.01032 -0.01105 1.74983 A20 1.76471 -0.00073 0.00000 0.00474 0.00544 1.77015 A21 1.55195 -0.00096 0.00000 -0.00125 -0.00133 1.55062 A22 2.08903 -0.00135 0.00000 -0.00083 -0.00106 2.08797 A23 2.10741 0.00086 0.00000 0.00962 0.00996 2.11736 A24 2.00864 0.00006 0.00000 -0.00562 -0.00566 2.00298 A25 1.69536 0.00052 0.00000 0.02518 0.02513 1.72049 A26 1.53251 0.00180 0.00000 0.02216 0.02203 1.55454 A27 1.79411 -0.00146 0.00000 -0.01922 -0.01896 1.77514 A28 2.12505 -0.00145 0.00000 -0.01014 -0.01054 2.11451 A29 2.08843 0.00166 0.00000 0.00950 0.00937 2.09780 A30 2.01463 -0.00060 0.00000 -0.01024 -0.01020 2.00442 D1 0.11246 -0.00002 0.00000 -0.03988 -0.04002 0.07244 D2 2.82549 -0.00086 0.00000 -0.06842 -0.06836 2.75713 D3 -1.65702 0.00036 0.00000 -0.06695 -0.06693 -1.72395 D4 -2.62863 0.00049 0.00000 -0.00859 -0.00875 -2.63738 D5 0.08440 -0.00036 0.00000 -0.03713 -0.03709 0.04731 D6 1.88508 0.00086 0.00000 -0.03566 -0.03566 1.84941 D7 1.92665 0.00064 0.00000 -0.04144 -0.04120 1.88545 D8 -1.64351 -0.00020 0.00000 -0.06997 -0.06953 -1.71304 D9 0.15717 0.00102 0.00000 -0.06851 -0.06811 0.08906 D10 1.11576 0.00130 0.00000 0.04760 0.04690 1.16266 D11 -3.04272 0.00007 0.00000 0.04093 0.04077 -3.00195 D12 -1.02526 -0.00022 0.00000 0.03431 0.03393 -0.99133 D13 3.12918 0.00095 0.00000 0.04767 0.04776 -3.10624 D14 -1.02930 -0.00028 0.00000 0.04100 0.04163 -0.98767 D15 0.98816 -0.00057 0.00000 0.03438 0.03479 1.02295 D16 -1.04356 0.00246 0.00000 0.06369 0.06307 -0.98049 D17 1.08114 0.00123 0.00000 0.05701 0.05694 1.13808 D18 3.09860 0.00094 0.00000 0.05039 0.05010 -3.13448 D19 0.75357 0.00120 0.00000 0.07073 0.07144 0.82502 D20 2.90895 0.00046 0.00000 0.06780 0.06823 2.97719 D21 -1.36065 0.00027 0.00000 0.06213 0.06255 -1.29809 D22 -1.38066 0.00086 0.00000 0.06455 0.06477 -1.31589 D23 0.77472 0.00012 0.00000 0.06162 0.06156 0.83628 D24 2.78830 -0.00006 0.00000 0.05596 0.05588 2.84419 D25 2.88362 0.00133 0.00000 0.07150 0.07184 2.95546 D26 -1.24418 0.00059 0.00000 0.06857 0.06863 -1.17555 D27 0.76940 0.00040 0.00000 0.06291 0.06295 0.83235 D28 -0.01107 0.00062 0.00000 0.00876 0.00882 -0.00225 D29 2.94630 0.00127 0.00000 0.01483 0.01449 2.96079 D30 -2.97497 0.00022 0.00000 0.00375 0.00412 -2.97085 D31 -0.01760 0.00087 0.00000 0.00982 0.00979 -0.00781 D32 -1.90488 0.00120 0.00000 0.00228 0.00181 -1.90307 D33 2.77536 -0.00105 0.00000 -0.03820 -0.03807 2.73729 D34 0.00024 0.00033 0.00000 -0.00132 -0.00129 -0.00105 D35 1.05665 0.00156 0.00000 0.00756 0.00676 1.06341 D36 -0.54629 -0.00068 0.00000 -0.03293 -0.03312 -0.57941 D37 2.96177 0.00070 0.00000 0.00396 0.00366 2.96542 D38 -1.00700 -0.00087 0.00000 -0.01419 -0.01334 -1.02034 D39 -2.92006 -0.00126 0.00000 -0.01269 -0.01213 -2.93218 D40 0.65604 -0.00013 0.00000 -0.01964 -0.01938 0.63666 D41 1.94845 -0.00019 0.00000 -0.00829 -0.00785 1.94060 D42 0.03539 -0.00058 0.00000 -0.00678 -0.00663 0.02876 D43 -2.67170 0.00055 0.00000 -0.01374 -0.01389 -2.68558 Item Value Threshold Converged? Maximum Force 0.012031 0.000450 NO RMS Force 0.002125 0.000300 NO Maximum Displacement 0.151832 0.001800 NO RMS Displacement 0.035752 0.001200 NO Predicted change in Energy=-1.091312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456211 -0.665543 0.287723 2 1 0 1.272321 -1.219641 1.218979 3 1 0 2.037300 -1.204558 -0.475540 4 6 0 1.424464 0.719863 0.286250 5 1 0 1.283331 1.271867 1.226570 6 1 0 1.947119 1.272777 -0.509200 7 6 0 -1.243162 -0.764692 0.242855 8 1 0 -1.819688 -1.355933 0.972306 9 6 0 -1.299147 0.628579 0.324105 10 1 0 -1.919513 1.083090 1.113322 11 6 0 -0.444189 1.423725 -0.414345 12 1 0 -0.370506 2.497366 -0.189824 13 1 0 -0.141582 1.144358 -1.435061 14 6 0 -0.336534 -1.397442 -0.586145 15 1 0 -0.031511 -0.949052 -1.543952 16 1 0 -0.190335 -2.484252 -0.517865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099126 0.000000 3 H 1.100351 1.859251 0.000000 4 C 1.385770 2.157500 2.158538 0.000000 5 H 2.159832 2.491544 3.098117 1.099467 0.000000 6 H 2.152477 3.107105 2.479204 1.100738 1.858363 7 C 2.701566 2.736320 3.386887 3.053197 3.390934 8 H 3.417134 3.104825 4.122563 3.912048 4.074151 9 C 3.044351 3.290769 3.889949 2.725403 2.810241 10 H 3.890352 3.937199 4.838821 3.463836 3.210400 11 C 2.910233 3.549864 3.615163 2.116157 2.387465 12 H 3.683604 4.301133 4.425315 2.570619 2.498639 13 H 2.965918 3.825120 3.344490 2.365504 3.021740 14 C 2.124443 2.424562 2.384225 2.888800 3.610417 15 H 2.376705 3.067080 2.342385 2.873113 3.786434 16 H 2.582206 2.599082 2.569390 3.677027 4.395813 6 7 8 9 10 6 H 0.000000 7 C 3.859373 0.000000 8 H 4.826366 1.101838 0.000000 9 C 3.412862 1.396761 2.151608 0.000000 10 H 4.197547 2.151619 2.445136 1.101952 0.000000 11 C 2.397945 2.420627 3.397248 1.381491 2.150902 12 H 2.640645 3.404374 4.277685 2.149154 2.469370 13 H 2.288314 2.770082 3.855245 2.168098 3.107900 14 C 3.514407 1.381878 2.151799 2.420731 3.398095 15 H 3.149954 2.166741 3.113628 2.754171 3.841258 16 H 4.322505 2.155000 2.479617 3.409999 4.286812 11 12 13 14 15 11 C 0.000000 12 H 1.099339 0.000000 13 H 1.100671 1.853012 0.000000 14 C 2.828442 3.915068 2.686896 0.000000 15 H 2.660147 3.718384 2.099128 1.100675 0.000000 16 H 3.917581 4.995658 3.743052 1.098723 1.853353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459378 0.675016 -0.285761 2 1 0 1.276948 1.180638 -1.244481 3 1 0 2.019961 1.261025 0.457954 4 6 0 1.454393 -0.709124 -0.218752 5 1 0 1.336201 -1.307722 -1.133377 6 1 0 1.977240 -1.213243 0.608362 7 6 0 -1.241762 0.722385 -0.278274 8 1 0 -1.820065 1.266832 -1.041943 9 6 0 -1.269750 -0.674009 -0.293808 10 1 0 -1.870895 -1.177637 -1.067941 11 6 0 -0.409268 -1.416118 0.491916 12 1 0 -0.311935 -2.497504 0.319641 13 1 0 -0.125423 -1.082776 1.501763 14 6 0 -0.358395 1.411602 0.530571 15 1 0 -0.057254 1.015219 1.512243 16 1 0 -0.232350 2.496658 0.412426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763641 3.8533369 2.4521826 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 142.1709459488 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989018 -0.000949 0.002394 0.147772 Ang= -17.00 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) = 0.111846533015 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.001605486 0.003044467 -0.001220376 2 1 0.000353053 0.000018320 0.000051197 3 1 -0.000352443 0.000164340 0.000044720 4 6 0.000896053 -0.002638306 -0.000068496 5 1 -0.000519407 -0.000405637 0.000080015 6 1 0.000252454 0.000143213 0.000500939 7 6 -0.000718265 -0.000761029 -0.000615296 8 1 -0.000150125 -0.000047318 -0.000132560 9 6 0.000019344 -0.000464156 0.001169030 10 1 0.000228118 -0.000076695 0.000245719 11 6 0.000350905 0.001057983 -0.000740953 12 1 0.000051210 0.000097268 -0.000481754 13 1 0.000245952 -0.000299940 0.000103858 14 6 0.000974070 0.000311118 0.001001482 15 1 0.000000267 -0.000261833 -0.000118018 16 1 -0.000025700 0.000118207 0.000180492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044467 RMS 0.000787303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002899414 RMS 0.000422384 Search for a saddle point. Step number 24 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 12 13 15 16 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07152 -0.00306 0.01072 0.01136 0.01549 Eigenvalues --- 0.01728 0.01853 0.02251 0.02936 0.03028 Eigenvalues --- 0.03209 0.03368 0.04246 0.04458 0.04535 Eigenvalues --- 0.05047 0.05212 0.05323 0.05600 0.06292 Eigenvalues --- 0.06847 0.06984 0.07229 0.09379 0.11769 Eigenvalues --- 0.11830 0.13101 0.14386 0.33989 0.34328 Eigenvalues --- 0.34622 0.34650 0.34665 0.34712 0.36240 Eigenvalues --- 0.36770 0.36924 0.37483 0.49987 0.50771 Eigenvalues --- 0.55476 0.75443 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D36 1 -0.56085 -0.54418 -0.23114 0.20071 -0.18434 D33 D40 D43 A26 R3 1 -0.18102 0.15097 0.14837 0.12671 0.12530 RFO step: Lambda0=7.778770999D-07 Lambda=-3.24038598D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08254998 RMS(Int)= 0.00369908 Iteration 2 RMS(Cart)= 0.00466465 RMS(Int)= 0.00117274 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00117273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07705 -0.00002 0.00000 0.00019 0.00019 2.07724 R2 2.07936 -0.00030 0.00000 -0.00266 -0.00266 2.07671 R3 2.61872 -0.00290 0.00000 -0.02557 -0.02678 2.59195 R4 4.01461 -0.00091 0.00000 0.03817 0.03800 4.05261 R5 2.07769 -0.00007 0.00000 0.00237 0.00237 2.08006 R6 2.08009 -0.00017 0.00000 -0.00014 -0.00014 2.07995 R7 3.99896 -0.00006 0.00000 -0.05106 -0.05171 3.94725 R8 2.08217 0.00002 0.00000 -0.00104 -0.00104 2.08113 R9 2.63950 0.00029 0.00000 0.00380 0.00500 2.64450 R10 2.61137 -0.00032 0.00000 -0.00672 -0.00586 2.60551 R11 2.08239 0.00002 0.00000 -0.00145 -0.00145 2.08094 R12 2.61064 0.00129 0.00000 0.01101 0.01137 2.62201 R13 2.07745 0.00000 0.00000 0.00017 0.00017 2.07761 R14 2.07997 0.00005 0.00000 0.00120 0.00120 2.08116 R15 2.07997 0.00000 0.00000 -0.00297 -0.00297 2.07701 R16 2.07629 -0.00011 0.00000 -0.00043 -0.00043 2.07586 A1 2.01431 0.00006 0.00000 0.00026 -0.00061 2.01369 A2 2.09562 -0.00006 0.00000 0.01173 0.01233 2.10795 A3 1.60446 -0.00051 0.00000 -0.06439 -0.06216 1.54230 A4 2.09565 -0.00012 0.00000 -0.00343 -0.00292 2.09273 A5 1.56235 -0.00039 0.00000 -0.00526 -0.00309 1.55926 A6 1.90144 0.00115 0.00000 0.04536 0.03998 1.94142 A7 2.09898 -0.00014 0.00000 -0.01075 -0.01050 2.08848 A8 2.08526 0.00011 0.00000 0.01088 0.01168 2.09694 A9 1.93169 -0.00021 0.00000 -0.02990 -0.03551 1.89618 A10 2.01175 0.00005 0.00000 -0.00647 -0.00698 2.00478 A11 1.57360 0.00013 0.00000 0.05066 0.05317 1.62677 A12 1.58376 0.00008 0.00000 -0.00524 -0.00297 1.58080 A13 2.06664 0.00015 0.00000 0.00207 0.00255 2.06918 A14 2.08834 0.00014 0.00000 0.00422 0.00468 2.09301 A15 2.11524 -0.00033 0.00000 -0.00756 -0.00859 2.10665 A16 2.06651 -0.00011 0.00000 0.00053 0.00119 2.06769 A17 2.11558 0.00011 0.00000 -0.00015 -0.00174 2.11384 A18 2.08729 0.00000 0.00000 0.00209 0.00286 2.09015 A19 1.74983 -0.00044 0.00000 -0.01657 -0.01879 1.73104 A20 1.77015 0.00024 0.00000 -0.00162 -0.00038 1.76977 A21 1.55062 -0.00004 0.00000 0.03396 0.03439 1.58501 A22 2.08797 0.00016 0.00000 0.00560 0.00650 2.09447 A23 2.11736 0.00005 0.00000 -0.00302 -0.00348 2.11389 A24 2.00298 -0.00010 0.00000 -0.00869 -0.00896 1.99402 A25 1.72049 -0.00010 0.00000 -0.00189 -0.00370 1.71678 A26 1.55454 -0.00019 0.00000 -0.02107 -0.02043 1.53411 A27 1.77514 0.00031 0.00000 -0.00228 -0.00145 1.77369 A28 2.11451 0.00023 0.00000 0.01988 0.01933 2.13384 A29 2.09780 -0.00020 0.00000 -0.01252 -0.01191 2.08589 A30 2.00442 -0.00003 0.00000 0.00303 0.00277 2.00720 D1 0.07244 -0.00040 0.00000 -0.08613 -0.08621 -0.01377 D2 2.75713 -0.00036 0.00000 -0.10339 -0.10208 2.65505 D3 -1.72395 -0.00034 0.00000 -0.12435 -0.12372 -1.84767 D4 -2.63738 -0.00007 0.00000 -0.10878 -0.11009 -2.74747 D5 0.04731 -0.00003 0.00000 -0.12605 -0.12597 -0.07865 D6 1.84941 -0.00001 0.00000 -0.14700 -0.14760 1.70181 D7 1.88545 -0.00029 0.00000 -0.13039 -0.13130 1.75415 D8 -1.71304 -0.00025 0.00000 -0.14765 -0.14717 -1.86021 D9 0.08906 -0.00023 0.00000 -0.16861 -0.16881 -0.07975 D10 1.16266 -0.00014 0.00000 0.12617 0.12622 1.28889 D11 -3.00195 0.00005 0.00000 0.14267 0.14233 -2.85962 D12 -0.99133 0.00000 0.00000 0.14093 0.14066 -0.85067 D13 -3.10624 -0.00010 0.00000 0.12583 0.12623 -2.98002 D14 -0.98767 0.00009 0.00000 0.14233 0.14233 -0.84534 D15 1.02295 0.00004 0.00000 0.14059 0.14066 1.16361 D16 -0.98049 -0.00015 0.00000 0.12923 0.13038 -0.85011 D17 1.13808 0.00004 0.00000 0.14574 0.14648 1.28457 D18 -3.13448 -0.00001 0.00000 0.14400 0.14482 -2.98967 D19 0.82502 0.00005 0.00000 0.15595 0.15434 0.97935 D20 2.97719 0.00014 0.00000 0.15544 0.15454 3.13173 D21 -1.29809 0.00005 0.00000 0.15369 0.15295 -1.14515 D22 -1.31589 0.00020 0.00000 0.15227 0.15163 -1.16426 D23 0.83628 0.00029 0.00000 0.15176 0.15184 0.98812 D24 2.84419 0.00020 0.00000 0.15001 0.15024 2.99443 D25 2.95546 0.00015 0.00000 0.15799 0.15732 3.11279 D26 -1.17555 0.00024 0.00000 0.15749 0.15753 -1.01803 D27 0.83235 0.00015 0.00000 0.15573 0.15593 0.98829 D28 -0.00225 -0.00005 0.00000 -0.04748 -0.04732 -0.04958 D29 2.96079 -0.00007 0.00000 -0.03146 -0.03158 2.92921 D30 -2.97085 0.00025 0.00000 -0.03955 -0.03906 -3.00990 D31 -0.00781 0.00023 0.00000 -0.02353 -0.02331 -0.03112 D32 -1.90307 -0.00031 0.00000 -0.01791 -0.01818 -1.92126 D33 2.73729 -0.00007 0.00000 0.00435 0.00486 2.74215 D34 -0.00105 -0.00008 0.00000 -0.02643 -0.02656 -0.02761 D35 1.06341 -0.00062 0.00000 -0.02616 -0.02679 1.03661 D36 -0.57941 -0.00037 0.00000 -0.00391 -0.00376 -0.58317 D37 2.96542 -0.00039 0.00000 -0.03468 -0.03517 2.93026 D38 -1.02034 0.00002 0.00000 -0.04646 -0.04554 -1.06588 D39 -2.93218 -0.00004 0.00000 -0.03562 -0.03503 -2.96721 D40 0.63666 -0.00029 0.00000 -0.01700 -0.01711 0.61955 D41 1.94060 -0.00001 0.00000 -0.03040 -0.02977 1.91083 D42 0.02876 -0.00007 0.00000 -0.01957 -0.01926 0.00950 D43 -2.68558 -0.00032 0.00000 -0.00095 -0.00134 -2.68692 Item Value Threshold Converged? Maximum Force 0.002899 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.301950 0.001800 NO RMS Displacement 0.082490 0.001200 NO Predicted change in Energy=-1.466487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461790 -0.630578 0.228743 2 1 0 1.325020 -1.279420 1.105442 3 1 0 2.006144 -1.083171 -0.611805 4 6 0 1.403131 0.734407 0.349825 5 1 0 1.204005 1.185927 1.333728 6 1 0 1.960883 1.375840 -0.349415 7 6 0 -1.247782 -0.760967 0.268924 8 1 0 -1.808763 -1.324202 1.031092 9 6 0 -1.280566 0.637406 0.311614 10 1 0 -1.904503 1.124736 1.077001 11 6 0 -0.407536 1.398705 -0.452207 12 1 0 -0.333990 2.483022 -0.286116 13 1 0 -0.099383 1.073286 -1.458197 14 6 0 -0.368103 -1.419411 -0.563931 15 1 0 -0.071642 -1.014792 -1.541900 16 1 0 -0.214127 -2.500276 -0.442622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099228 0.000000 3 H 1.098946 1.857789 0.000000 4 C 1.371600 2.152338 2.142882 0.000000 5 H 2.141760 2.478850 3.094726 1.100721 0.000000 6 H 2.146875 3.093758 2.473385 1.100664 1.855237 7 C 2.713005 2.754608 3.386374 3.044672 3.306881 8 H 3.438225 3.134985 4.160615 3.875339 3.933078 9 C 3.022444 3.330686 3.823029 2.685721 2.742023 10 H 3.890064 4.026239 4.797924 3.409045 3.119692 11 C 2.841841 3.549700 3.465693 2.088794 2.414933 12 H 3.631034 4.341051 4.277853 2.545519 2.582979 13 H 2.861150 3.759840 3.130484 2.375148 3.083238 14 C 2.144550 2.381820 2.398415 2.934476 3.586143 15 H 2.373649 3.004848 2.277487 2.968716 3.839229 16 H 2.599076 2.501192 2.639396 3.702252 4.330660 6 7 8 9 10 6 H 0.000000 7 C 3.904333 0.000000 8 H 4.838001 1.101287 0.000000 9 C 3.389578 1.399408 2.155120 0.000000 10 H 4.127824 2.154100 2.451238 1.101184 0.000000 11 C 2.370758 2.426979 3.402621 1.387509 2.157417 12 H 2.548784 3.415633 4.290098 2.158607 2.483856 13 H 2.359159 2.768799 3.855708 2.171961 3.112609 14 C 3.644670 1.378779 2.151433 2.414470 3.394977 15 H 3.356829 2.174124 3.119874 2.761661 3.846505 16 H 4.445631 2.144746 2.469382 3.398708 4.278707 11 12 13 14 15 11 C 0.000000 12 H 1.099426 0.000000 13 H 1.101304 1.848288 0.000000 14 C 2.820605 3.912458 2.661853 0.000000 15 H 2.669311 3.725657 2.089939 1.099104 0.000000 16 H 3.903787 4.987196 3.716841 1.098496 1.853478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258306 0.987459 -0.228953 2 1 0 0.974510 1.534630 -1.139100 3 1 0 1.641704 1.607734 0.593207 4 6 0 1.568996 -0.347485 -0.280736 5 1 0 1.521370 -0.880939 -1.242373 6 1 0 2.260679 -0.783035 0.456373 7 6 0 -1.386003 0.385604 -0.305081 8 1 0 -2.058410 0.742117 -1.101070 9 6 0 -1.043364 -0.970910 -0.276592 10 1 0 -1.495976 -1.642439 -1.022781 11 6 0 -0.017500 -1.434408 0.534550 12 1 0 0.346740 -2.465934 0.424905 13 1 0 0.168287 -0.992095 1.525869 14 6 0 -0.734294 1.293410 0.502506 15 1 0 -0.364265 1.028724 1.503030 16 1 0 -0.871484 2.369210 0.327783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3952718 3.8686877 2.4727623 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 142.3599238310 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992074 0.004133 0.000111 -0.125586 Ang= 14.44 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) = 0.112190739359 A.U. after 14 cycles NFock= 13 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 0.001893345 -0.013260786 -0.001275818 2 1 0.000467336 0.000180197 0.000588266 3 1 0.001328453 -0.000984188 -0.000234979 4 6 0.000111076 0.011201652 0.001889293 5 1 -0.000454247 0.000751038 -0.000162329 6 1 -0.000303382 0.000429802 -0.000743890 7 6 0.000288494 0.004410800 -0.001031319 8 1 -0.000556044 -0.000018855 -0.000261753 9 6 0.000878349 0.002046623 -0.003040422 10 1 0.000865121 0.000194160 0.000581922 11 6 -0.004974249 -0.001545369 0.002636958 12 1 -0.000472064 -0.000152664 0.000551631 13 1 0.000686990 -0.000577482 0.000635790 14 6 0.000818492 -0.002480972 0.001226176 15 1 -0.000807471 0.000407841 -0.000371655 16 1 0.000229802 -0.000601796 -0.000987873 ------------------------------------------------------------------- Cartesian Forces: Max 0.013260786 RMS 0.002879389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013004977 RMS 0.001704783 Search for a saddle point. Step number 25 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 12 16 17 18 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07063 0.00158 0.00610 0.01204 0.01391 Eigenvalues --- 0.01711 0.01857 0.02191 0.02952 0.03032 Eigenvalues --- 0.03221 0.03353 0.04254 0.04507 0.04578 Eigenvalues --- 0.05072 0.05185 0.05288 0.05565 0.06283 Eigenvalues --- 0.06839 0.07034 0.07261 0.09427 0.11754 Eigenvalues --- 0.11850 0.13102 0.14430 0.34063 0.34334 Eigenvalues --- 0.34628 0.34652 0.34666 0.34716 0.36306 Eigenvalues --- 0.36772 0.36926 0.37485 0.50094 0.51749 Eigenvalues --- 0.56159 0.75857 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D36 1 -0.57465 -0.53751 -0.23145 0.19905 -0.17842 D33 D43 D40 R3 D3 1 -0.17159 0.15310 0.15244 0.12549 -0.11960 RFO step: Lambda0=4.845499871D-07 Lambda=-1.00742469D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03326927 RMS(Int)= 0.00057334 Iteration 2 RMS(Cart)= 0.00067579 RMS(Int)= 0.00021812 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07724 0.00030 0.00000 0.00080 0.00080 2.07805 R2 2.07671 0.00124 0.00000 0.00242 0.00242 2.07913 R3 2.59195 0.01300 0.00000 0.01998 0.01977 2.61171 R4 4.05261 0.00111 0.00000 -0.04635 -0.04638 4.00624 R5 2.08006 0.00025 0.00000 -0.00194 -0.00194 2.07812 R6 2.07995 0.00057 0.00000 -0.00084 -0.00084 2.07911 R7 3.94725 0.00119 0.00000 0.05666 0.05655 4.00380 R8 2.08113 0.00011 0.00000 0.00094 0.00094 2.08207 R9 2.64450 -0.00041 0.00000 -0.00292 -0.00271 2.64179 R10 2.60551 0.00248 0.00000 0.00603 0.00622 2.61174 R11 2.08094 0.00000 0.00000 0.00118 0.00118 2.08212 R12 2.62201 -0.00511 0.00000 -0.01073 -0.01070 2.61131 R13 2.07761 -0.00010 0.00000 -0.00101 -0.00101 2.07661 R14 2.08116 -0.00022 0.00000 -0.00092 -0.00092 2.08024 R15 2.07701 0.00026 0.00000 0.00291 0.00291 2.07991 R16 2.07586 0.00052 0.00000 0.00095 0.00095 2.07681 A1 2.01369 -0.00022 0.00000 -0.00200 -0.00277 2.01093 A2 2.10795 -0.00088 0.00000 -0.01241 -0.01238 2.09558 A3 1.54230 0.00229 0.00000 0.03828 0.03858 1.58088 A4 2.09273 0.00116 0.00000 0.00060 0.00071 2.09345 A5 1.55926 0.00118 0.00000 0.01869 0.01905 1.57831 A6 1.94142 -0.00346 0.00000 -0.01976 -0.02045 1.92097 A7 2.08848 0.00023 0.00000 0.00529 0.00537 2.09385 A8 2.09694 0.00014 0.00000 -0.00163 -0.00147 2.09547 A9 1.89618 0.00067 0.00000 0.02170 0.02092 1.91710 A10 2.00478 -0.00016 0.00000 0.00722 0.00677 2.01155 A11 1.62677 -0.00113 0.00000 -0.03768 -0.03727 1.58950 A12 1.58080 -0.00012 0.00000 -0.00936 -0.00908 1.57172 A13 2.06918 -0.00104 0.00000 -0.00302 -0.00299 2.06619 A14 2.09301 -0.00102 0.00000 -0.00490 -0.00486 2.08815 A15 2.10665 0.00216 0.00000 0.00856 0.00848 2.11513 A16 2.06769 0.00028 0.00000 -0.00161 -0.00151 2.06618 A17 2.11384 0.00002 0.00000 0.00122 0.00096 2.11479 A18 2.09015 -0.00031 0.00000 -0.00155 -0.00146 2.08869 A19 1.73104 0.00139 0.00000 -0.00034 -0.00069 1.73034 A20 1.76977 -0.00039 0.00000 0.00562 0.00576 1.77553 A21 1.58501 -0.00106 0.00000 -0.03188 -0.03175 1.55326 A22 2.09447 -0.00035 0.00000 0.00069 0.00081 2.09528 A23 2.11389 -0.00017 0.00000 0.00259 0.00225 2.11614 A24 1.99402 0.00051 0.00000 0.00776 0.00766 2.00168 A25 1.71678 0.00068 0.00000 0.02071 0.02063 1.73742 A26 1.53411 0.00058 0.00000 0.01590 0.01616 1.55027 A27 1.77369 -0.00064 0.00000 -0.00002 -0.00008 1.77361 A28 2.13384 -0.00144 0.00000 -0.01579 -0.01626 2.11758 A29 2.08589 0.00127 0.00000 0.00719 0.00702 2.09290 A30 2.00720 -0.00013 0.00000 -0.00532 -0.00552 2.00167 D1 -0.01377 -0.00007 0.00000 -0.00198 -0.00197 -0.01574 D2 2.65505 0.00041 0.00000 0.02592 0.02611 2.68116 D3 -1.84767 0.00078 0.00000 0.02792 0.02800 -1.81967 D4 -2.74747 -0.00020 0.00000 0.03752 0.03733 -2.71015 D5 -0.07865 0.00028 0.00000 0.06542 0.06541 -0.01324 D6 1.70181 0.00064 0.00000 0.06741 0.06731 1.76912 D7 1.75415 0.00002 0.00000 0.02682 0.02666 1.78081 D8 -1.86021 0.00050 0.00000 0.05471 0.05474 -1.80547 D9 -0.07975 0.00086 0.00000 0.05671 0.05663 -0.02312 D10 1.28889 0.00117 0.00000 -0.03518 -0.03544 1.25345 D11 -2.85962 -0.00017 0.00000 -0.04774 -0.04789 -2.90751 D12 -0.85067 -0.00022 0.00000 -0.04984 -0.05010 -0.90076 D13 -2.98002 0.00085 0.00000 -0.03888 -0.03867 -3.01869 D14 -0.84534 -0.00049 0.00000 -0.05144 -0.05113 -0.89647 D15 1.16361 -0.00054 0.00000 -0.05354 -0.05333 1.11028 D16 -0.85011 0.00187 0.00000 -0.03432 -0.03424 -0.88435 D17 1.28457 0.00053 0.00000 -0.04688 -0.04669 1.23788 D18 -2.98967 0.00048 0.00000 -0.04898 -0.04889 -3.03856 D19 0.97935 -0.00037 0.00000 -0.05423 -0.05447 0.92488 D20 3.13173 -0.00039 0.00000 -0.05177 -0.05196 3.07977 D21 -1.14515 -0.00015 0.00000 -0.05049 -0.05071 -1.19586 D22 -1.16426 -0.00032 0.00000 -0.04969 -0.04960 -1.21385 D23 0.98812 -0.00034 0.00000 -0.04723 -0.04708 0.94103 D24 2.99443 -0.00010 0.00000 -0.04595 -0.04584 2.94859 D25 3.11279 -0.00011 0.00000 -0.05491 -0.05510 3.05768 D26 -1.01803 -0.00013 0.00000 -0.05245 -0.05259 -1.07061 D27 0.98829 0.00011 0.00000 -0.05117 -0.05134 0.93694 D28 -0.04958 0.00081 0.00000 0.04991 0.04991 0.00034 D29 2.92921 0.00076 0.00000 0.03615 0.03614 2.96535 D30 -3.00990 0.00031 0.00000 0.04649 0.04648 -2.96342 D31 -0.03112 0.00026 0.00000 0.03273 0.03271 0.00159 D32 -1.92126 0.00036 0.00000 -0.00295 -0.00312 -1.92438 D33 2.74215 -0.00052 0.00000 -0.03239 -0.03222 2.70993 D34 -0.02761 0.00047 0.00000 0.01289 0.01289 -0.01472 D35 1.03661 0.00087 0.00000 0.00074 0.00057 1.03718 D36 -0.58317 0.00000 0.00000 -0.02870 -0.02853 -0.61170 D37 2.93026 0.00099 0.00000 0.01658 0.01658 2.94684 D38 -1.06588 0.00001 0.00000 0.01776 0.01781 -1.04808 D39 -2.96721 -0.00032 0.00000 0.01092 0.01098 -2.95623 D40 0.61955 -0.00043 0.00000 -0.01981 -0.01990 0.59965 D41 1.91083 0.00001 0.00000 0.00383 0.00386 1.91469 D42 0.00950 -0.00031 0.00000 -0.00301 -0.00297 0.00653 D43 -2.68692 -0.00043 0.00000 -0.03375 -0.03385 -2.72077 Item Value Threshold Converged? Maximum Force 0.013005 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.116577 0.001800 NO RMS Displacement 0.033231 0.001200 NO Predicted change in Energy=-5.461709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465350 -0.657218 0.244934 2 1 0 1.327886 -1.267319 1.149435 3 1 0 2.034922 -1.139300 -0.563574 4 6 0 1.413637 0.721538 0.325223 5 1 0 1.220080 1.208629 1.291975 6 1 0 1.951638 1.337054 -0.411105 7 6 0 -1.248864 -0.754148 0.255302 8 1 0 -1.828976 -1.328908 0.994928 9 6 0 -1.292339 0.641830 0.316035 10 1 0 -1.904790 1.113103 1.101395 11 6 0 -0.435069 1.417663 -0.440716 12 1 0 -0.361443 2.498145 -0.254427 13 1 0 -0.115640 1.101539 -1.445619 14 6 0 -0.345879 -1.407190 -0.562180 15 1 0 -0.055356 -0.992999 -1.539655 16 1 0 -0.200579 -2.491906 -0.461772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099654 0.000000 3 H 1.100228 1.857603 0.000000 4 C 1.382060 2.154583 2.153758 0.000000 5 H 2.153564 2.482389 3.101580 1.099696 0.000000 6 H 2.154991 3.099533 2.482441 1.100220 1.857996 7 C 2.715963 2.775331 3.406193 3.044905 3.320071 8 H 3.444741 3.161241 4.170682 3.894531 3.977949 9 C 3.049169 3.347385 3.875152 2.707165 2.754264 10 H 3.901974 4.014836 4.833919 3.430411 3.132133 11 C 2.896004 3.584092 3.557247 2.118718 2.405292 12 H 3.680061 4.359286 4.366823 2.577447 2.560357 13 H 2.907013 3.798626 3.228665 2.370436 3.047956 14 C 2.120010 2.398058 2.395826 2.900839 3.568281 15 H 2.368555 3.036415 2.311580 2.928369 3.806840 16 H 2.576981 2.536101 2.614837 3.681206 4.334497 6 7 8 9 10 6 H 0.000000 7 C 3.880777 0.000000 8 H 4.835010 1.101783 0.000000 9 C 3.396389 1.397974 2.152366 0.000000 10 H 4.148475 2.152380 2.445505 1.101810 0.000000 11 C 2.388251 2.421460 3.398191 1.381848 2.151963 12 H 2.592880 3.409508 4.284959 2.153578 2.477603 13 H 2.323645 2.760598 3.846929 2.167805 3.112631 14 C 3.582218 1.382072 2.151811 2.421886 3.398465 15 H 3.275789 2.168728 3.111700 2.765209 3.851132 16 H 4.392669 2.152417 2.475120 3.408405 4.282980 11 12 13 14 15 11 C 0.000000 12 H 1.098893 0.000000 13 H 1.100817 1.851990 0.000000 14 C 2.828870 3.917473 2.669681 0.000000 15 H 2.676404 3.732772 2.097514 1.100643 0.000000 16 H 3.916652 4.996947 3.726663 1.099000 1.851930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457624 0.693109 -0.243841 2 1 0 1.310652 1.255533 -1.177285 3 1 0 2.000032 1.231699 0.547497 4 6 0 1.454415 -0.688850 -0.260259 5 1 0 1.289937 -1.226612 -1.205293 6 1 0 2.003963 -1.250453 0.509860 7 6 0 -1.257971 0.694483 -0.288544 8 1 0 -1.848156 1.213774 -1.060518 9 6 0 -1.252602 -0.703476 -0.284535 10 1 0 -1.838523 -1.231703 -1.053727 11 6 0 -0.378739 -1.413018 0.516974 12 1 0 -0.265625 -2.497724 0.382134 13 1 0 -0.083069 -1.039768 1.509477 14 6 0 -0.388372 1.415820 0.507442 15 1 0 -0.096106 1.057703 1.506315 16 1 0 -0.279241 2.499146 0.358122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760954 3.8577561 2.4537627 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 142.1940595843 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993069 -0.002939 -0.000212 0.117494 Ang= -13.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111666696656 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 0.000199374 -0.000947768 0.000064476 2 1 -0.000145184 0.000031762 0.000041908 3 1 -0.000034155 -0.000063470 -0.000037767 4 6 -0.000024807 0.000899641 0.000072770 5 1 0.000076501 0.000073332 0.000006551 6 1 -0.000098006 -0.000012120 -0.000115389 7 6 0.000435657 0.000467257 -0.000064219 8 1 0.000039914 -0.000001226 0.000054013 9 6 -0.000069779 -0.000488586 -0.000233878 10 1 -0.000028896 0.000014649 -0.000049529 11 6 -0.000116881 -0.000022485 0.000012999 12 1 0.000036588 -0.000046716 0.000141541 13 1 0.000019066 -0.000037786 0.000037356 14 6 -0.000352812 -0.000077199 0.000046343 15 1 0.000045123 0.000207665 0.000063206 16 1 0.000018297 0.000003051 -0.000040381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947768 RMS 0.000240034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850659 RMS 0.000123994 Search for a saddle point. Step number 26 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 12 15 16 17 18 19 20 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06983 0.00194 0.00872 0.01183 0.01288 Eigenvalues --- 0.01749 0.01943 0.02166 0.02986 0.03065 Eigenvalues --- 0.03195 0.03378 0.04300 0.04510 0.04600 Eigenvalues --- 0.05046 0.05185 0.05299 0.05586 0.06277 Eigenvalues --- 0.06844 0.07024 0.07267 0.09408 0.11779 Eigenvalues --- 0.11872 0.13200 0.14589 0.34058 0.34357 Eigenvalues --- 0.34630 0.34657 0.34667 0.34728 0.36310 Eigenvalues --- 0.36779 0.36933 0.37485 0.50227 0.51895 Eigenvalues --- 0.56442 0.75774 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D36 1 -0.57752 -0.54328 -0.23509 0.19224 -0.16694 D33 D43 D40 R3 D3 1 -0.16565 0.15010 0.14963 0.12806 -0.12160 RFO step: Lambda0=1.040354254D-09 Lambda=-2.39532090D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00944475 RMS(Int)= 0.00004969 Iteration 2 RMS(Cart)= 0.00006148 RMS(Int)= 0.00001561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07805 0.00003 0.00000 -0.00013 -0.00013 2.07792 R2 2.07913 0.00004 0.00000 -0.00008 -0.00008 2.07905 R3 2.61171 0.00085 0.00000 0.00235 0.00234 2.61405 R4 4.00624 -0.00004 0.00000 0.00118 0.00118 4.00741 R5 2.07812 0.00002 0.00000 -0.00008 -0.00008 2.07804 R6 2.07911 0.00002 0.00000 0.00011 0.00011 2.07922 R7 4.00380 -0.00005 0.00000 -0.00218 -0.00219 4.00161 R8 2.08207 0.00002 0.00000 0.00018 0.00018 2.08225 R9 2.64179 -0.00047 0.00000 -0.00121 -0.00119 2.64059 R10 2.61174 -0.00028 0.00000 -0.00069 -0.00068 2.61106 R11 2.08212 -0.00001 0.00000 0.00004 0.00004 2.08216 R12 2.61131 -0.00014 0.00000 -0.00007 -0.00006 2.61125 R13 2.07661 -0.00002 0.00000 0.00005 0.00005 2.07666 R14 2.08024 -0.00002 0.00000 -0.00007 -0.00007 2.08017 R15 2.07991 0.00003 0.00000 0.00018 0.00018 2.08010 R16 2.07681 0.00000 0.00000 -0.00030 -0.00030 2.07651 A1 2.01093 0.00001 0.00000 0.00151 0.00151 2.01244 A2 2.09558 -0.00002 0.00000 -0.00073 -0.00073 2.09485 A3 1.58088 0.00006 0.00000 0.00373 0.00376 1.58463 A4 2.09345 0.00005 0.00000 0.00078 0.00078 2.09423 A5 1.57831 0.00000 0.00000 -0.00483 -0.00480 1.57351 A6 1.92097 -0.00016 0.00000 -0.00222 -0.00229 1.91868 A7 2.09385 0.00001 0.00000 0.00055 0.00056 2.09441 A8 2.09547 0.00004 0.00000 -0.00178 -0.00177 2.09370 A9 1.91710 -0.00015 0.00000 0.00197 0.00189 1.91899 A10 2.01155 -0.00002 0.00000 0.00029 0.00028 2.01183 A11 1.58950 0.00008 0.00000 -0.00182 -0.00179 1.58770 A12 1.57172 0.00001 0.00000 0.00204 0.00208 1.57379 A13 2.06619 -0.00006 0.00000 -0.00015 -0.00015 2.06605 A14 2.08815 -0.00007 0.00000 -0.00019 -0.00018 2.08797 A15 2.11513 0.00014 0.00000 0.00045 0.00044 2.11557 A16 2.06618 0.00002 0.00000 0.00036 0.00037 2.06655 A17 2.11479 0.00001 0.00000 0.00020 0.00018 2.11498 A18 2.08869 -0.00003 0.00000 -0.00054 -0.00054 2.08815 A19 1.73034 0.00010 0.00000 0.00433 0.00430 1.73465 A20 1.77553 -0.00012 0.00000 -0.00186 -0.00183 1.77370 A21 1.55326 -0.00003 0.00000 -0.00124 -0.00124 1.55202 A22 2.09528 0.00002 0.00000 -0.00152 -0.00151 2.09377 A23 2.11614 -0.00006 0.00000 0.00001 0.00000 2.11614 A24 2.00168 0.00006 0.00000 0.00097 0.00097 2.00265 A25 1.73742 0.00006 0.00000 -0.00345 -0.00348 1.73394 A26 1.55027 -0.00003 0.00000 -0.00083 -0.00083 1.54944 A27 1.77361 -0.00009 0.00000 0.00017 0.00019 1.77380 A28 2.11758 -0.00008 0.00000 -0.00156 -0.00157 2.11601 A29 2.09290 0.00005 0.00000 0.00150 0.00151 2.09441 A30 2.00167 0.00005 0.00000 0.00170 0.00170 2.00337 D1 -0.01574 0.00006 0.00000 0.01632 0.01632 0.00058 D2 2.68116 0.00013 0.00000 0.01400 0.01402 2.69518 D3 -1.81967 0.00006 0.00000 0.01701 0.01701 -1.80265 D4 -2.71015 -0.00006 0.00000 0.01197 0.01195 -2.69819 D5 -0.01324 0.00001 0.00000 0.00965 0.00965 -0.00359 D6 1.76912 -0.00006 0.00000 0.01266 0.01265 1.78176 D7 1.78081 0.00002 0.00000 0.01915 0.01914 1.79995 D8 -1.80547 0.00009 0.00000 0.01683 0.01684 -1.78864 D9 -0.02312 0.00003 0.00000 0.01983 0.01983 -0.00328 D10 1.25345 0.00001 0.00000 -0.01672 -0.01672 1.23673 D11 -2.90751 -0.00007 0.00000 -0.01874 -0.01873 -2.92625 D12 -0.90076 -0.00003 0.00000 -0.01716 -0.01716 -0.91793 D13 -3.01869 0.00002 0.00000 -0.01523 -0.01524 -3.03393 D14 -0.89647 -0.00006 0.00000 -0.01724 -0.01725 -0.91372 D15 1.11028 -0.00002 0.00000 -0.01567 -0.01568 1.09460 D16 -0.88435 0.00004 0.00000 -0.01702 -0.01701 -0.90135 D17 1.23788 -0.00004 0.00000 -0.01903 -0.01902 1.21886 D18 -3.03856 0.00000 0.00000 -0.01746 -0.01745 -3.05601 D19 0.92488 -0.00008 0.00000 -0.01781 -0.01782 0.90706 D20 3.07977 -0.00006 0.00000 -0.01851 -0.01852 3.06125 D21 -1.19586 -0.00002 0.00000 -0.01794 -0.01794 -1.21380 D22 -1.21385 -0.00008 0.00000 -0.01811 -0.01812 -1.23197 D23 0.94103 -0.00006 0.00000 -0.01881 -0.01881 0.92222 D24 2.94859 -0.00002 0.00000 -0.01824 -0.01824 2.93036 D25 3.05768 -0.00006 0.00000 -0.01842 -0.01843 3.03926 D26 -1.07061 -0.00005 0.00000 -0.01912 -0.01912 -1.08973 D27 0.93694 -0.00001 0.00000 -0.01855 -0.01854 0.91840 D28 0.00034 0.00000 0.00000 -0.00262 -0.00261 -0.00228 D29 2.96535 0.00001 0.00000 -0.00256 -0.00256 2.96279 D30 -2.96342 -0.00009 0.00000 -0.00333 -0.00332 -2.96674 D31 0.00159 -0.00008 0.00000 -0.00327 -0.00326 -0.00167 D32 -1.92438 0.00005 0.00000 0.00450 0.00450 -1.91988 D33 2.70993 0.00007 0.00000 0.00798 0.00799 2.71792 D34 -0.01472 0.00000 0.00000 0.00298 0.00298 -0.01174 D35 1.03718 0.00015 0.00000 0.00523 0.00522 1.04239 D36 -0.61170 0.00016 0.00000 0.00871 0.00870 -0.60299 D37 2.94684 0.00010 0.00000 0.00370 0.00369 2.95053 D38 -1.04808 -0.00004 0.00000 0.00530 0.00532 -1.04276 D39 -2.95623 0.00002 0.00000 0.00522 0.00523 -2.95100 D40 0.59965 -0.00003 0.00000 0.00652 0.00652 0.60617 D41 1.91469 -0.00002 0.00000 0.00545 0.00546 1.92015 D42 0.00653 0.00004 0.00000 0.00537 0.00538 0.01191 D43 -2.72077 -0.00001 0.00000 0.00667 0.00666 -2.71410 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.033766 0.001800 NO RMS Displacement 0.009444 0.001200 NO Predicted change in Energy=-1.206776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463318 -0.658744 0.252150 2 1 0 1.317080 -1.258546 1.162063 3 1 0 2.033418 -1.151616 -0.549392 4 6 0 1.415801 0.722152 0.318303 5 1 0 1.232264 1.220502 1.281213 6 1 0 1.951134 1.326805 -0.428973 7 6 0 -1.247497 -0.756183 0.253197 8 1 0 -1.826226 -1.333675 0.991919 9 6 0 -1.293654 0.638934 0.317104 10 1 0 -1.908544 1.107599 1.102148 11 6 0 -0.436376 1.418319 -0.435917 12 1 0 -0.362758 2.497540 -0.242292 13 1 0 -0.119054 1.108271 -1.443336 14 6 0 -0.344638 -1.405948 -0.566425 15 1 0 -0.050828 -0.983930 -1.539669 16 1 0 -0.198860 -2.490970 -0.471915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099586 0.000000 3 H 1.100184 1.858400 0.000000 4 C 1.383296 2.155189 2.155308 0.000000 5 H 2.154977 2.483359 3.101597 1.099652 0.000000 6 H 2.155064 3.101203 2.482709 1.100277 1.858174 7 C 2.712566 2.766851 3.400724 3.046780 3.333665 8 H 3.438588 3.148804 4.160005 3.897553 3.995231 9 C 3.047799 3.336213 3.876376 2.710733 2.765500 10 H 3.900246 4.000860 4.834325 3.437186 3.147934 11 C 2.897666 3.576836 3.566136 2.117559 2.402505 12 H 3.679831 4.347672 4.376335 2.574789 2.548723 13 H 2.915633 3.801632 3.246439 2.368172 3.043325 14 C 2.120633 2.402229 2.391679 2.900121 3.577518 15 H 2.368332 3.040714 2.313623 2.917837 3.803055 16 H 2.577626 2.546925 2.604408 3.681810 4.347022 6 7 8 9 10 6 H 0.000000 7 C 3.877556 0.000000 8 H 4.833791 1.101877 0.000000 9 C 3.399772 1.397343 2.151788 0.000000 10 H 4.158064 2.152065 2.445147 1.101830 0.000000 11 C 2.389274 2.421003 3.397627 1.381813 2.151620 12 H 2.599917 3.408077 4.282899 2.152652 2.475663 13 H 2.315679 2.761847 3.848117 2.167744 3.111553 14 C 3.571751 1.381713 2.151456 2.421322 3.398214 15 H 3.252844 2.167546 3.111800 2.761505 3.847701 16 H 4.381750 2.152885 2.475977 3.408434 4.283736 11 12 13 14 15 11 C 0.000000 12 H 1.098922 0.000000 13 H 1.100779 1.852557 0.000000 14 C 2.828769 3.916965 2.672295 0.000000 15 H 2.671651 3.728421 2.095529 1.100740 0.000000 16 H 3.916664 4.996482 3.728883 1.098843 1.852885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453609 0.698045 -0.251107 2 1 0 1.296793 1.248929 -1.189736 3 1 0 1.994517 1.248906 0.532713 4 6 0 1.458588 -0.685242 -0.252908 5 1 0 1.306225 -1.234409 -1.193353 6 1 0 2.006472 -1.233769 0.527828 7 6 0 -1.258715 0.692431 -0.286881 8 1 0 -1.849056 1.212596 -1.058283 9 6 0 -1.251875 -0.704895 -0.285757 10 1 0 -1.838654 -1.232526 -1.054733 11 6 0 -0.375842 -1.415360 0.512501 12 1 0 -0.259454 -2.498844 0.370566 13 1 0 -0.083335 -1.047012 1.507727 14 6 0 -0.391405 1.413366 0.511338 15 1 0 -0.094592 1.048486 1.506522 16 1 0 -0.285072 2.497571 0.367640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765974 3.8581182 2.4536242 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 142.1974905293 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000137 0.000030 -0.001346 Ang= -0.16 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) = 0.111655479613 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 -0.000205669 0.000323185 -0.000022578 2 1 0.000021598 0.000019726 0.000003122 3 1 0.000032244 0.000008768 0.000041220 4 6 0.000069542 -0.000345542 -0.000051878 5 1 -0.000022491 -0.000020408 -0.000008698 6 1 0.000003810 -0.000006316 0.000011694 7 6 -0.000119601 -0.000066439 0.000145893 8 1 -0.000033410 -0.000010055 -0.000019268 9 6 -0.000113706 -0.000074875 0.000077926 10 1 0.000026713 -0.000010455 0.000041568 11 6 0.000119659 0.000161715 -0.000090163 12 1 0.000012957 0.000020306 -0.000031492 13 1 0.000011755 -0.000015652 -0.000003634 14 6 0.000232712 0.000073349 -0.000008709 15 1 -0.000038563 -0.000050401 -0.000043090 16 1 0.000002451 -0.000006905 -0.000041913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345542 RMS 0.000098497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346111 RMS 0.000053021 Search for a saddle point. Step number 27 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 12 13 15 16 18 19 20 21 22 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07129 0.00126 0.00988 0.01270 0.01418 Eigenvalues --- 0.01742 0.01954 0.02159 0.02995 0.03078 Eigenvalues --- 0.03182 0.03390 0.04307 0.04522 0.04583 Eigenvalues --- 0.05039 0.05181 0.05297 0.05591 0.06272 Eigenvalues --- 0.06845 0.07023 0.07250 0.09476 0.11781 Eigenvalues --- 0.11860 0.13167 0.14528 0.34053 0.34359 Eigenvalues --- 0.34630 0.34656 0.34667 0.34729 0.36309 Eigenvalues --- 0.36781 0.36933 0.37485 0.50279 0.51920 Eigenvalues --- 0.56384 0.75725 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D36 1 -0.57329 -0.54499 -0.23130 0.19813 -0.16792 D33 D40 D43 R3 A26 1 -0.16667 0.15117 0.14993 0.12756 0.12060 RFO step: Lambda0=7.056824295D-08 Lambda=-3.10489912D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350986 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07792 -0.00001 0.00000 0.00021 0.00021 2.07812 R2 2.07905 -0.00002 0.00000 0.00014 0.00014 2.07919 R3 2.61405 -0.00035 0.00000 -0.00138 -0.00138 2.61267 R4 4.00741 -0.00007 0.00000 -0.00459 -0.00459 4.00282 R5 2.07804 -0.00001 0.00000 -0.00003 -0.00003 2.07801 R6 2.07922 -0.00001 0.00000 -0.00022 -0.00022 2.07901 R7 4.00161 -0.00001 0.00000 0.00604 0.00604 4.00765 R8 2.08225 0.00001 0.00000 -0.00007 -0.00007 2.08218 R9 2.64059 0.00005 0.00000 0.00029 0.00030 2.64089 R10 2.61106 0.00013 0.00000 0.00067 0.00067 2.61173 R11 2.08216 0.00001 0.00000 0.00004 0.00004 2.08220 R12 2.61125 0.00022 0.00000 0.00038 0.00038 2.61163 R13 2.07666 0.00002 0.00000 -0.00012 -0.00012 2.07654 R14 2.08017 0.00001 0.00000 -0.00007 -0.00007 2.08010 R15 2.08010 0.00001 0.00000 0.00011 0.00011 2.08021 R16 2.07651 0.00000 0.00000 0.00013 0.00013 2.07664 A1 2.01244 0.00000 0.00000 -0.00085 -0.00086 2.01158 A2 2.09485 0.00001 0.00000 -0.00058 -0.00058 2.09427 A3 1.58463 -0.00003 0.00000 0.00227 0.00227 1.58691 A4 2.09423 -0.00004 0.00000 0.00006 0.00006 2.09428 A5 1.57351 0.00000 0.00000 0.00047 0.00047 1.57398 A6 1.91868 0.00008 0.00000 0.00042 0.00041 1.91909 A7 2.09441 0.00000 0.00000 0.00021 0.00021 2.09461 A8 2.09370 -0.00001 0.00000 0.00094 0.00093 2.09464 A9 1.91899 0.00004 0.00000 -0.00019 -0.00020 1.91879 A10 2.01183 0.00001 0.00000 0.00034 0.00034 2.01217 A11 1.58770 -0.00003 0.00000 -0.00363 -0.00363 1.58407 A12 1.57379 -0.00001 0.00000 0.00034 0.00034 1.57413 A13 2.06605 0.00003 0.00000 0.00048 0.00047 2.06652 A14 2.08797 0.00003 0.00000 0.00021 0.00021 2.08817 A15 2.11557 -0.00006 0.00000 -0.00064 -0.00064 2.11493 A16 2.06655 -0.00001 0.00000 -0.00042 -0.00042 2.06613 A17 2.11498 0.00000 0.00000 0.00021 0.00021 2.11519 A18 2.08815 0.00001 0.00000 -0.00001 -0.00001 2.08814 A19 1.73465 -0.00007 0.00000 -0.00087 -0.00087 1.73378 A20 1.77370 0.00003 0.00000 -0.00006 -0.00005 1.77364 A21 1.55202 0.00001 0.00000 -0.00172 -0.00172 1.55030 A22 2.09377 0.00002 0.00000 0.00070 0.00070 2.09447 A23 2.11614 0.00000 0.00000 0.00030 0.00030 2.11644 A24 2.00265 -0.00001 0.00000 0.00004 0.00003 2.00268 A25 1.73394 -0.00003 0.00000 -0.00026 -0.00026 1.73368 A26 1.54944 0.00003 0.00000 0.00283 0.00283 1.55227 A27 1.77380 0.00004 0.00000 0.00047 0.00047 1.77428 A28 2.11601 0.00004 0.00000 0.00021 0.00021 2.11622 A29 2.09441 -0.00002 0.00000 -0.00013 -0.00013 2.09428 A30 2.00337 -0.00003 0.00000 -0.00125 -0.00126 2.00211 D1 0.00058 -0.00003 0.00000 -0.00008 -0.00008 0.00050 D2 2.69518 -0.00003 0.00000 0.00378 0.00378 2.69896 D3 -1.80265 -0.00002 0.00000 0.00454 0.00454 -1.79811 D4 -2.69819 0.00003 0.00000 0.00367 0.00366 -2.69453 D5 -0.00359 0.00002 0.00000 0.00752 0.00752 0.00393 D6 1.78176 0.00003 0.00000 0.00828 0.00828 1.79004 D7 1.79995 0.00000 0.00000 0.00277 0.00277 1.80272 D8 -1.78864 -0.00001 0.00000 0.00662 0.00663 -1.78201 D9 -0.00328 0.00000 0.00000 0.00738 0.00738 0.00410 D10 1.23673 -0.00004 0.00000 -0.00646 -0.00646 1.23027 D11 -2.92625 0.00000 0.00000 -0.00576 -0.00576 -2.93201 D12 -0.91793 -0.00002 0.00000 -0.00639 -0.00639 -0.92432 D13 -3.03393 -0.00004 0.00000 -0.00729 -0.00729 -3.04121 D14 -0.91372 0.00001 0.00000 -0.00658 -0.00658 -0.92030 D15 1.09460 -0.00001 0.00000 -0.00722 -0.00722 1.08739 D16 -0.90135 -0.00006 0.00000 -0.00693 -0.00693 -0.90828 D17 1.21886 -0.00002 0.00000 -0.00622 -0.00623 1.21263 D18 -3.05601 -0.00004 0.00000 -0.00686 -0.00686 -3.06287 D19 0.90706 0.00001 0.00000 -0.00586 -0.00586 0.90120 D20 3.06125 0.00002 0.00000 -0.00544 -0.00544 3.05581 D21 -1.21380 0.00001 0.00000 -0.00579 -0.00578 -1.21958 D22 -1.23197 0.00001 0.00000 -0.00444 -0.00444 -1.23641 D23 0.92222 0.00002 0.00000 -0.00402 -0.00402 0.91820 D24 2.93036 0.00001 0.00000 -0.00436 -0.00436 2.92600 D25 3.03926 0.00000 0.00000 -0.00474 -0.00474 3.03451 D26 -1.08973 0.00001 0.00000 -0.00432 -0.00432 -1.09406 D27 0.91840 0.00000 0.00000 -0.00467 -0.00467 0.91373 D28 -0.00228 0.00002 0.00000 0.00443 0.00442 0.00215 D29 2.96279 0.00000 0.00000 0.00300 0.00299 2.96578 D30 -2.96674 0.00003 0.00000 0.00413 0.00413 -2.96261 D31 -0.00167 0.00001 0.00000 0.00270 0.00270 0.00103 D32 -1.91988 -0.00001 0.00000 0.00086 0.00086 -1.91902 D33 2.71792 -0.00004 0.00000 -0.00239 -0.00239 2.71553 D34 -0.01174 0.00000 0.00000 0.00121 0.00121 -0.01054 D35 1.04239 -0.00002 0.00000 0.00118 0.00118 1.04357 D36 -0.60299 -0.00005 0.00000 -0.00207 -0.00207 -0.60506 D37 2.95053 -0.00001 0.00000 0.00154 0.00153 2.95206 D38 -1.04276 0.00002 0.00000 0.00031 0.00031 -1.04245 D39 -2.95100 0.00002 0.00000 0.00069 0.00070 -2.95031 D40 0.60617 0.00000 0.00000 -0.00221 -0.00221 0.60396 D41 1.92015 0.00000 0.00000 -0.00118 -0.00118 1.91898 D42 0.01191 0.00000 0.00000 -0.00079 -0.00079 0.01112 D43 -2.71410 -0.00003 0.00000 -0.00370 -0.00370 -2.71780 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.012602 0.001800 NO RMS Displacement 0.003510 0.001200 NO Predicted change in Energy=-1.521279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461594 -0.659373 0.254517 2 1 0 1.312776 -1.255289 1.166693 3 1 0 2.034219 -1.156443 -0.542723 4 6 0 1.417533 0.721124 0.315989 5 1 0 1.234178 1.223335 1.276909 6 1 0 1.951884 1.322725 -0.434279 7 6 0 -1.247070 -0.756686 0.252589 8 1 0 -1.826120 -1.335825 0.989714 9 6 0 -1.293903 0.638482 0.318291 10 1 0 -1.906562 1.105423 1.106131 11 6 0 -0.438543 1.419628 -0.435459 12 1 0 -0.364331 2.498530 -0.240649 13 1 0 -0.121167 1.110463 -1.443091 14 6 0 -0.342772 -1.404365 -0.567693 15 1 0 -0.049937 -0.981506 -1.540933 16 1 0 -0.197202 -2.489710 -0.475827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099695 0.000000 3 H 1.100259 1.858051 0.000000 4 C 1.382567 2.154270 2.154750 0.000000 5 H 2.154435 2.482318 3.100721 1.099637 0.000000 6 H 2.154886 3.101246 2.482904 1.100162 1.858264 7 C 2.710412 2.763512 3.399880 3.047630 3.335611 8 H 3.436156 3.144913 4.157254 3.899517 3.999650 9 C 3.046515 3.331806 3.878079 2.712696 2.766260 10 H 3.896694 3.992589 4.833685 3.438258 3.147589 11 C 2.899799 3.576198 3.572422 2.120755 2.401818 12 H 3.681242 4.345625 4.382136 2.577607 2.546436 13 H 2.918788 3.803150 3.255029 2.369292 3.041068 14 C 2.118202 2.402324 2.390015 2.897804 3.576888 15 H 2.368995 3.043548 2.317484 2.915575 3.801382 16 H 2.575876 2.549843 2.600252 3.680189 4.348290 6 7 8 9 10 6 H 0.000000 7 C 3.876731 0.000000 8 H 4.834145 1.101841 0.000000 9 C 3.401424 1.397499 2.152197 0.000000 10 H 4.160251 2.151956 2.445346 1.101852 0.000000 11 C 2.392391 2.421460 3.398383 1.382016 2.151814 12 H 2.604777 3.408657 4.284028 2.153206 2.476497 13 H 2.315232 2.762107 3.848341 2.168073 3.112265 14 C 3.566548 1.382066 2.151869 2.421330 3.397965 15 H 3.246760 2.168039 3.112000 2.761978 3.848282 16 H 4.376637 2.153180 2.476416 3.408659 4.283630 11 12 13 14 15 11 C 0.000000 12 H 1.098858 0.000000 13 H 1.100742 1.852492 0.000000 14 C 2.828708 3.916632 2.672038 0.000000 15 H 2.671802 3.728301 2.095466 1.100798 0.000000 16 H 3.916988 4.996576 3.728622 1.098910 1.852247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457535 0.686783 -0.253321 2 1 0 1.302776 1.235135 -1.193900 3 1 0 2.005344 1.237074 0.526201 4 6 0 1.454660 -0.695779 -0.250829 5 1 0 1.298124 -1.247174 -1.189265 6 1 0 1.996951 -1.245808 0.532590 7 6 0 -1.252628 0.703289 -0.286127 8 1 0 -1.839103 1.230166 -1.055868 9 6 0 -1.257791 -0.694200 -0.287206 10 1 0 -1.846613 -1.215166 -1.059190 11 6 0 -0.389445 -1.413771 0.511644 12 1 0 -0.281262 -2.497842 0.368204 13 1 0 -0.093891 -1.048971 1.507235 14 6 0 -0.378010 1.414914 0.513085 15 1 0 -0.085135 1.046476 1.508191 16 1 0 -0.263122 2.498700 0.372328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761518 3.8577510 2.4539211 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 142.1960252754 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000235 0.000018 0.004091 Ang= -0.47 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) = 0.111655389920 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 0.000159457 -0.000340420 0.000018439 2 1 -0.000013832 -0.000013616 -0.000010876 3 1 -0.000037994 -0.000004174 -0.000034838 4 6 -0.000110092 0.000324768 0.000050781 5 1 0.000005699 0.000019480 -0.000005467 6 1 0.000000983 0.000011459 -0.000006878 7 6 0.000129825 -0.000059669 -0.000163181 8 1 0.000024604 0.000012739 0.000006058 9 6 0.000248750 0.000135423 -0.000099441 10 1 -0.000030695 0.000015609 -0.000040350 11 6 -0.000148692 -0.000170129 0.000140654 12 1 -0.000014851 0.000000483 -0.000000121 13 1 -0.000015069 -0.000020668 0.000020637 14 6 -0.000228860 0.000038579 0.000041322 15 1 0.000020216 0.000043089 0.000043386 16 1 0.000010551 0.000007046 0.000039874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340420 RMS 0.000106065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320916 RMS 0.000056511 Search for a saddle point. Step number 28 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 12 13 15 16 18 19 20 21 22 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07298 0.00063 0.01139 0.01296 0.01465 Eigenvalues --- 0.01730 0.01966 0.02144 0.02997 0.03078 Eigenvalues --- 0.03158 0.03405 0.04300 0.04523 0.04570 Eigenvalues --- 0.05033 0.05177 0.05292 0.05585 0.06263 Eigenvalues --- 0.06845 0.07022 0.07238 0.09499 0.11781 Eigenvalues --- 0.11854 0.13173 0.14479 0.34059 0.34361 Eigenvalues --- 0.34630 0.34656 0.34667 0.34730 0.36312 Eigenvalues --- 0.36783 0.36936 0.37485 0.50359 0.52136 Eigenvalues --- 0.56354 0.75701 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D36 1 -0.57313 -0.54250 -0.23010 0.20107 -0.16617 D33 D40 D43 R3 D3 1 -0.16479 0.15501 0.15231 0.12656 -0.12050 RFO step: Lambda0=1.096842032D-08 Lambda=-1.50003734D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194671 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07812 0.00000 0.00000 -0.00012 -0.00012 2.07801 R2 2.07919 0.00001 0.00000 -0.00008 -0.00008 2.07911 R3 2.61267 0.00032 0.00000 0.00060 0.00060 2.61327 R4 4.00282 0.00002 0.00000 0.00215 0.00215 4.00497 R5 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R6 2.07901 0.00001 0.00000 0.00011 0.00011 2.07911 R7 4.00765 -0.00004 0.00000 -0.00289 -0.00289 4.00476 R8 2.08218 -0.00002 0.00000 0.00001 0.00001 2.08219 R9 2.64089 0.00000 0.00000 -0.00003 -0.00003 2.64086 R10 2.61173 -0.00021 0.00000 -0.00039 -0.00039 2.61134 R11 2.08220 -0.00001 0.00000 -0.00001 -0.00001 2.08219 R12 2.61163 -0.00030 0.00000 -0.00031 -0.00031 2.61132 R13 2.07654 0.00000 0.00000 0.00006 0.00006 2.07660 R14 2.08010 -0.00002 0.00000 0.00005 0.00005 2.08015 R15 2.08021 -0.00002 0.00000 -0.00007 -0.00007 2.08014 R16 2.07664 0.00000 0.00000 -0.00004 -0.00004 2.07660 A1 2.01158 -0.00001 0.00000 0.00039 0.00039 2.01198 A2 2.09427 0.00000 0.00000 0.00032 0.00032 2.09459 A3 1.58691 0.00003 0.00000 -0.00120 -0.00120 1.58571 A4 2.09428 0.00003 0.00000 -0.00004 -0.00004 2.09424 A5 1.57398 0.00001 0.00000 -0.00011 -0.00011 1.57387 A6 1.91909 -0.00009 0.00000 -0.00024 -0.00024 1.91885 A7 2.09461 0.00001 0.00000 -0.00004 -0.00004 2.09457 A8 2.09464 0.00000 0.00000 -0.00039 -0.00039 2.09425 A9 1.91879 -0.00003 0.00000 0.00011 0.00011 1.91890 A10 2.01217 -0.00001 0.00000 -0.00019 -0.00019 2.01197 A11 1.58407 0.00002 0.00000 0.00164 0.00165 1.58572 A12 1.57413 0.00001 0.00000 -0.00029 -0.00029 1.57385 A13 2.06652 -0.00001 0.00000 -0.00020 -0.00020 2.06632 A14 2.08817 -0.00001 0.00000 0.00000 0.00000 2.08817 A15 2.11493 0.00003 0.00000 0.00019 0.00019 2.11513 A16 2.06613 0.00001 0.00000 0.00019 0.00019 2.06631 A17 2.11519 0.00003 0.00000 -0.00009 -0.00009 2.11510 A18 2.08814 -0.00003 0.00000 0.00006 0.00006 2.08820 A19 1.73378 0.00004 0.00000 0.00001 0.00001 1.73379 A20 1.77364 -0.00002 0.00000 0.00027 0.00027 1.77391 A21 1.55030 0.00000 0.00000 0.00078 0.00078 1.55108 A22 2.09447 0.00000 0.00000 -0.00007 -0.00007 2.09440 A23 2.11644 -0.00002 0.00000 -0.00030 -0.00030 2.11613 A24 2.00268 0.00001 0.00000 -0.00004 -0.00004 2.00264 A25 1.73368 0.00003 0.00000 0.00011 0.00011 1.73379 A26 1.55227 -0.00002 0.00000 -0.00122 -0.00122 1.55105 A27 1.77428 -0.00005 0.00000 -0.00035 -0.00035 1.77393 A28 2.11622 -0.00003 0.00000 -0.00005 -0.00005 2.11618 A29 2.09428 0.00002 0.00000 0.00010 0.00009 2.09438 A30 2.00211 0.00003 0.00000 0.00051 0.00051 2.00263 D1 0.00050 0.00002 0.00000 -0.00054 -0.00054 -0.00004 D2 2.69896 0.00003 0.00000 -0.00218 -0.00218 2.69678 D3 -1.79811 0.00002 0.00000 -0.00266 -0.00266 -1.80078 D4 -2.69453 -0.00003 0.00000 -0.00236 -0.00236 -2.69689 D5 0.00393 -0.00002 0.00000 -0.00401 -0.00401 -0.00008 D6 1.79004 -0.00004 0.00000 -0.00449 -0.00449 1.78555 D7 1.80272 0.00000 0.00000 -0.00204 -0.00204 1.80067 D8 -1.78201 0.00001 0.00000 -0.00369 -0.00369 -1.78570 D9 0.00410 0.00000 0.00000 -0.00417 -0.00417 -0.00007 D10 1.23027 0.00003 0.00000 0.00345 0.00345 1.23371 D11 -2.93201 0.00000 0.00000 0.00319 0.00319 -2.92882 D12 -0.92432 0.00002 0.00000 0.00342 0.00342 -0.92090 D13 -3.04121 0.00002 0.00000 0.00383 0.00383 -3.03739 D14 -0.92030 -0.00001 0.00000 0.00357 0.00357 -0.91673 D15 1.08739 0.00001 0.00000 0.00380 0.00380 1.09119 D16 -0.90828 0.00004 0.00000 0.00368 0.00368 -0.90460 D17 1.21263 0.00000 0.00000 0.00342 0.00342 1.21605 D18 -3.06287 0.00002 0.00000 0.00365 0.00365 -3.05921 D19 0.90120 0.00000 0.00000 0.00356 0.00356 0.90476 D20 3.05581 0.00000 0.00000 0.00358 0.00358 3.05939 D21 -1.21958 0.00001 0.00000 0.00372 0.00372 -1.21586 D22 -1.23641 -0.00002 0.00000 0.00286 0.00286 -1.23355 D23 0.91820 -0.00001 0.00000 0.00288 0.00287 0.92108 D24 2.92600 0.00000 0.00000 0.00302 0.00302 2.92902 D25 3.03451 0.00000 0.00000 0.00304 0.00304 3.03755 D26 -1.09406 0.00000 0.00000 0.00306 0.00306 -1.09100 D27 0.91373 0.00001 0.00000 0.00320 0.00320 0.91694 D28 0.00215 -0.00002 0.00000 -0.00207 -0.00207 0.00008 D29 2.96578 0.00002 0.00000 -0.00106 -0.00106 2.96472 D30 -2.96261 -0.00004 0.00000 -0.00198 -0.00198 -2.96459 D31 0.00103 0.00001 0.00000 -0.00098 -0.00098 0.00005 D32 -1.91902 0.00002 0.00000 -0.00050 -0.00051 -1.91953 D33 2.71553 0.00003 0.00000 0.00089 0.00089 2.71641 D34 -0.01054 -0.00001 0.00000 -0.00082 -0.00082 -0.01135 D35 1.04357 0.00004 0.00000 -0.00061 -0.00061 1.04296 D36 -0.60506 0.00005 0.00000 0.00078 0.00078 -0.60428 D37 2.95206 0.00001 0.00000 -0.00092 -0.00092 2.95114 D38 -1.04245 -0.00004 0.00000 -0.00064 -0.00064 -1.04309 D39 -2.95031 -0.00004 0.00000 -0.00095 -0.00095 -2.95125 D40 0.60396 -0.00003 0.00000 0.00023 0.00023 0.60419 D41 1.91898 0.00001 0.00000 0.00039 0.00039 1.91937 D42 0.01112 0.00000 0.00000 0.00008 0.00008 0.01120 D43 -2.71780 0.00002 0.00000 0.00126 0.00126 -2.71654 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006759 0.001800 NO RMS Displacement 0.001947 0.001200 NO Predicted change in Energy=-7.445946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462446 -0.659073 0.253236 2 1 0 1.315042 -1.257209 1.164115 3 1 0 2.033846 -1.153769 -0.546300 4 6 0 1.416521 0.721560 0.317401 5 1 0 1.232551 1.221618 1.279325 6 1 0 1.951452 1.325006 -0.431053 7 6 0 -1.247190 -0.756386 0.253018 8 1 0 -1.826124 -1.334662 0.990919 9 6 0 -1.293494 0.638823 0.317849 10 1 0 -1.907091 1.106675 1.104411 11 6 0 -0.437475 1.418969 -0.435882 12 1 0 -0.363569 2.498141 -0.242285 13 1 0 -0.120059 1.108803 -1.443221 14 6 0 -0.343722 -1.405050 -0.567056 15 1 0 -0.050604 -0.982697 -1.540390 16 1 0 -0.197952 -2.490236 -0.473910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099634 0.000000 3 H 1.100218 1.858197 0.000000 4 C 1.382885 2.154704 2.154977 0.000000 5 H 2.154694 2.482874 3.101200 1.099637 0.000000 6 H 2.154982 3.101195 2.482820 1.100219 1.858198 7 C 2.711383 2.765132 3.400297 3.046937 3.333905 8 H 3.437338 3.146891 4.158742 3.898259 3.996653 9 C 3.046951 3.334002 3.877026 2.711278 2.764958 10 H 3.898223 3.996706 4.833781 3.437164 3.146611 11 C 2.898766 3.576764 3.569118 2.119226 2.402056 12 H 3.680743 4.347224 4.379095 2.576472 2.548021 13 H 2.916791 3.802069 3.250078 2.368718 3.042128 14 C 2.119340 2.402146 2.390900 2.898825 3.576750 15 H 2.368786 3.042153 2.315689 2.916905 3.802142 16 H 2.576591 2.548064 2.602366 3.680805 4.347187 6 7 8 9 10 6 H 0.000000 7 C 3.877043 0.000000 8 H 4.833831 1.101847 0.000000 9 C 3.400203 1.397482 2.152060 0.000000 10 H 4.158566 2.152054 2.445314 1.101847 0.000000 11 C 2.390780 2.421238 3.398028 1.381850 2.151697 12 H 2.602153 3.408528 4.283718 2.153039 2.476334 13 H 2.315683 2.761627 3.847885 2.167764 3.111899 14 C 3.569247 1.381861 2.151687 2.421268 3.398041 15 H 3.250285 2.167797 3.111893 2.761730 3.847985 16 H 4.379252 2.153035 2.476292 3.408534 4.283693 11 12 13 14 15 11 C 0.000000 12 H 1.098888 0.000000 13 H 1.100767 1.852513 0.000000 14 C 2.828618 3.916730 2.671544 0.000000 15 H 2.671630 3.728171 2.094908 1.100763 0.000000 16 H 3.916721 4.996498 3.728098 1.098888 1.852503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455918 0.691688 -0.252067 2 1 0 1.300555 1.241679 -1.191518 3 1 0 2.000594 1.241720 0.529773 4 6 0 1.456108 -0.691197 -0.252080 5 1 0 1.300860 -1.241195 -1.191549 6 1 0 2.000995 -1.241100 0.529704 7 6 0 -1.255236 0.698495 -0.286620 8 1 0 -1.843408 1.222291 -1.057178 9 6 0 -1.254939 -0.698986 -0.286621 10 1 0 -1.842830 -1.223023 -1.057228 11 6 0 -0.383435 -1.414349 0.512282 12 1 0 -0.271730 -2.498274 0.370220 13 1 0 -0.089173 -1.047376 1.507485 14 6 0 -0.384007 1.414269 0.512234 15 1 0 -0.089577 1.047531 1.507469 16 1 0 -0.272729 2.498223 0.370054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763135 3.8583437 2.4540707 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 142.1991471832 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: "diels-alder_transition state1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000116 0.000003 -0.001791 Ang= 0.21 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) = 0.111654648070 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 0.000006096 -0.000019136 -0.000000516 2 1 -0.000001617 0.000000473 0.000001403 3 1 -0.000001318 -0.000000761 -0.000000793 4 6 0.000010840 0.000018984 0.000006957 5 1 0.000002230 -0.000000608 0.000002756 6 1 0.000000741 -0.000000182 -0.000000990 7 6 0.000006434 -0.000012019 -0.000004160 8 1 0.000002656 0.000001300 0.000001092 9 6 -0.000004253 -0.000001336 0.000003195 10 1 0.000000501 0.000000231 -0.000002241 11 6 -0.000008427 0.000001104 -0.000011166 12 1 -0.000001023 -0.000000955 0.000000652 13 1 0.000000649 -0.000001312 -0.000000346 14 6 -0.000014814 0.000007902 0.000001168 15 1 0.000002219 0.000005243 0.000002635 16 1 -0.000000914 0.000001072 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019136 RMS 0.000005998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017313 RMS 0.000003519 Search for a saddle point. Step number 29 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 12 13 15 16 18 19 20 21 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07380 0.00099 0.01152 0.01309 0.01453 Eigenvalues --- 0.01727 0.01973 0.02134 0.03001 0.03068 Eigenvalues --- 0.03149 0.03408 0.04290 0.04516 0.04603 Eigenvalues --- 0.05026 0.05170 0.05294 0.05572 0.06236 Eigenvalues --- 0.06840 0.07037 0.07280 0.09519 0.11786 Eigenvalues --- 0.11860 0.13193 0.14445 0.34047 0.34365 Eigenvalues --- 0.34630 0.34657 0.34667 0.34735 0.36325 Eigenvalues --- 0.36784 0.36935 0.37485 0.50423 0.52229 Eigenvalues --- 0.56353 0.75701 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D36 1 -0.57159 -0.54285 -0.22783 0.20448 -0.16536 D33 D40 D43 R3 D3 1 -0.16357 0.15668 0.15302 0.12694 -0.11967 RFO step: Lambda0=1.145585446D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R2 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.61327 0.00002 0.00000 0.00007 0.00007 2.61334 R4 4.00497 0.00000 0.00000 -0.00013 -0.00013 4.00484 R5 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 4.00476 0.00001 0.00000 0.00006 0.00006 4.00482 R8 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R9 2.64086 0.00000 0.00000 -0.00001 -0.00001 2.64085 R10 2.61134 -0.00001 0.00000 -0.00001 -0.00001 2.61133 R11 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R12 2.61132 0.00000 0.00000 0.00002 0.00002 2.61134 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R15 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A2 2.09459 0.00000 0.00000 -0.00003 -0.00003 2.09456 A3 1.58571 0.00000 0.00000 0.00008 0.00008 1.58579 A4 2.09424 0.00000 0.00000 -0.00001 -0.00001 2.09423 A5 1.57387 0.00000 0.00000 0.00000 0.00000 1.57386 A6 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A7 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09456 A8 2.09425 0.00000 0.00000 -0.00002 -0.00002 2.09423 A9 1.91890 -0.00001 0.00000 -0.00005 -0.00005 1.91885 A10 2.01197 0.00000 0.00000 0.00001 0.00001 2.01199 A11 1.58572 0.00001 0.00000 0.00006 0.00006 1.58578 A12 1.57385 0.00000 0.00000 0.00005 0.00005 1.57390 A13 2.06632 0.00000 0.00000 0.00002 0.00002 2.06634 A14 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A15 2.11513 0.00000 0.00000 -0.00005 -0.00005 2.11507 A16 2.06631 0.00000 0.00000 0.00003 0.00003 2.06634 A17 2.11510 0.00000 0.00000 -0.00001 -0.00001 2.11508 A18 2.08820 0.00000 0.00000 -0.00001 -0.00001 2.08819 A19 1.73379 0.00000 0.00000 0.00003 0.00003 1.73381 A20 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A21 1.55108 0.00000 0.00000 0.00000 0.00000 1.55108 A22 2.09440 0.00000 0.00000 -0.00003 -0.00003 2.09437 A23 2.11613 0.00000 0.00000 0.00001 0.00001 2.11615 A24 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A25 1.73379 0.00001 0.00000 0.00001 0.00001 1.73379 A26 1.55105 0.00000 0.00000 0.00002 0.00002 1.55107 A27 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A28 2.11618 0.00000 0.00000 -0.00002 -0.00002 2.11615 A29 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A30 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 D1 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D2 2.69678 0.00000 0.00000 0.00003 0.00003 2.69681 D3 -1.80078 0.00000 0.00000 0.00005 0.00005 -1.80073 D4 -2.69689 0.00000 0.00000 0.00016 0.00016 -2.69674 D5 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00002 D6 1.78555 0.00000 0.00000 0.00012 0.00012 1.78567 D7 1.80067 0.00000 0.00000 0.00017 0.00017 1.80084 D8 -1.78570 0.00000 0.00000 0.00011 0.00011 -1.78559 D9 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00006 D10 1.23371 0.00000 0.00000 -0.00017 -0.00017 1.23354 D11 -2.92882 0.00000 0.00000 -0.00020 -0.00020 -2.92901 D12 -0.92090 0.00000 0.00000 -0.00017 -0.00017 -0.92107 D13 -3.03739 0.00000 0.00000 -0.00016 -0.00016 -3.03755 D14 -0.91673 0.00000 0.00000 -0.00018 -0.00018 -0.91691 D15 1.09119 0.00000 0.00000 -0.00016 -0.00016 1.09103 D16 -0.90460 0.00000 0.00000 -0.00018 -0.00018 -0.90478 D17 1.21605 0.00000 0.00000 -0.00020 -0.00020 1.21585 D18 -3.05921 0.00000 0.00000 -0.00017 -0.00017 -3.05939 D19 0.90476 0.00000 0.00000 -0.00009 -0.00009 0.90467 D20 3.05939 0.00000 0.00000 -0.00011 -0.00011 3.05928 D21 -1.21586 0.00000 0.00000 -0.00010 -0.00010 -1.21596 D22 -1.23355 0.00000 0.00000 -0.00009 -0.00009 -1.23364 D23 0.92108 0.00000 0.00000 -0.00011 -0.00011 0.92097 D24 2.92902 0.00000 0.00000 -0.00010 -0.00010 2.92891 D25 3.03755 0.00000 0.00000 -0.00010 -0.00010 3.03745 D26 -1.09100 0.00000 0.00000 -0.00012 -0.00012 -1.09112 D27 0.91694 0.00000 0.00000 -0.00012 -0.00012 0.91682 D28 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D29 2.96472 0.00000 0.00000 -0.00004 -0.00004 2.96467 D30 -2.96459 0.00000 0.00000 -0.00007 -0.00007 -2.96466 D31 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D32 -1.91953 0.00000 0.00000 0.00011 0.00011 -1.91942 D33 2.71641 0.00000 0.00000 0.00009 0.00009 2.71650 D34 -0.01135 0.00000 0.00000 0.00010 0.00010 -0.01125 D35 1.04296 0.00000 0.00000 0.00011 0.00011 1.04307 D36 -0.60428 0.00000 0.00000 0.00008 0.00008 -0.60420 D37 2.95114 0.00000 0.00000 0.00010 0.00010 2.95123 D38 -1.04309 0.00000 0.00000 0.00003 0.00003 -1.04306 D39 -2.95125 0.00000 0.00000 0.00001 0.00001 -2.95125 D40 0.60419 0.00000 0.00000 0.00004 0.00004 0.60423 D41 1.91937 0.00000 0.00000 0.00006 0.00006 1.91942 D42 0.01120 0.00000 0.00000 0.00004 0.00004 0.01124 D43 -2.71654 0.00000 0.00000 0.00007 0.00007 -2.71647 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.005448D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1193 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0996 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,11) 2.1192 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3975 -DE/DX = 0.0 ! ! R10 R(7,14) 1.3819 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3818 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0112 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.8545 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9913 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.1759 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.942 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.0101 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9916 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.9446 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.2777 -DE/DX = 0.0 ! ! A11 A(5,4,11) 90.8551 -DE/DX = 0.0 ! ! A12 A(6,4,11) 90.1748 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3915 -DE/DX = 0.0 ! ! A14 A(8,7,14) 119.6433 -DE/DX = 0.0 ! ! A15 A(9,7,14) 121.1878 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.3909 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.1861 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6452 -DE/DX = 0.0 ! ! A19 A(4,11,9) 99.3387 -DE/DX = 0.0 ! ! A20 A(4,11,12) 101.6377 -DE/DX = 0.0 ! ! A21 A(4,11,13) 88.8704 -DE/DX = 0.0 ! ! A22 A(9,11,12) 120.0004 -DE/DX = 0.0 ! ! A23 A(9,11,13) 121.2455 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.7428 -DE/DX = 0.0 ! ! A25 A(1,14,7) 99.3386 -DE/DX = 0.0 ! ! A26 A(1,14,15) 88.8685 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.6387 -DE/DX = 0.0 ! ! A28 A(7,14,15) 121.248 -DE/DX = 0.0 ! ! A29 A(7,14,16) 119.999 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7421 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0021 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.514 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -103.177 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -154.5206 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.0045 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 102.3045 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 103.1709 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -102.313 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -0.004 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) 70.6866 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -167.8089 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -52.7634 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) -174.0295 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -52.525 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 62.5204 -DE/DX = 0.0 ! ! D16 D(4,1,14,7) -51.8299 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 69.6746 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -175.28 -DE/DX = 0.0 ! ! D19 D(1,4,11,9) 51.8389 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) 175.2901 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) -69.6634 -DE/DX = 0.0 ! ! D22 D(5,4,11,9) -70.6774 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 52.7738 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 167.8203 -DE/DX = 0.0 ! ! D25 D(6,4,11,9) 174.039 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) -62.5098 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) 52.5366 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0044 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 169.8658 -DE/DX = 0.0 ! ! D30 D(14,7,9,10) -169.8586 -DE/DX = 0.0 ! ! D31 D(14,7,9,11) 0.0028 -DE/DX = 0.0 ! ! D32 D(8,7,14,1) -109.9808 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) 155.639 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) -0.6504 -DE/DX = 0.0 ! ! D35 D(9,7,14,1) 59.7573 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) -34.6229 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) 169.0877 -DE/DX = 0.0 ! ! D38 D(7,9,11,4) -59.7646 -DE/DX = 0.0 ! ! D39 D(7,9,11,12) -169.0944 -DE/DX = 0.0 ! ! D40 D(7,9,11,13) 34.6173 -DE/DX = 0.0 ! ! D41 D(10,9,11,4) 109.9715 -DE/DX = 0.0 ! ! D42 D(10,9,11,12) 0.6418 -DE/DX = 0.0 ! ! D43 D(10,9,11,13) -155.6465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462446 -0.659073 0.253236 2 1 0 1.315042 -1.257209 1.164115 3 1 0 2.033846 -1.153769 -0.546300 4 6 0 1.416521 0.721560 0.317401 5 1 0 1.232551 1.221618 1.279325 6 1 0 1.951452 1.325006 -0.431053 7 6 0 -1.247190 -0.756386 0.253018 8 1 0 -1.826124 -1.334662 0.990919 9 6 0 -1.293494 0.638823 0.317849 10 1 0 -1.907091 1.106675 1.104411 11 6 0 -0.437475 1.418969 -0.435882 12 1 0 -0.363569 2.498141 -0.242285 13 1 0 -0.120059 1.108803 -1.443221 14 6 0 -0.343722 -1.405050 -0.567056 15 1 0 -0.050604 -0.982697 -1.540390 16 1 0 -0.197952 -2.490236 -0.473910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099634 0.000000 3 H 1.100218 1.858197 0.000000 4 C 1.382885 2.154704 2.154977 0.000000 5 H 2.154694 2.482874 3.101200 1.099637 0.000000 6 H 2.154982 3.101195 2.482820 1.100219 1.858198 7 C 2.711383 2.765132 3.400297 3.046937 3.333905 8 H 3.437338 3.146891 4.158742 3.898259 3.996653 9 C 3.046951 3.334002 3.877026 2.711278 2.764958 10 H 3.898223 3.996706 4.833781 3.437164 3.146611 11 C 2.898766 3.576764 3.569118 2.119226 2.402056 12 H 3.680743 4.347224 4.379095 2.576472 2.548021 13 H 2.916791 3.802069 3.250078 2.368718 3.042128 14 C 2.119340 2.402146 2.390900 2.898825 3.576750 15 H 2.368786 3.042153 2.315689 2.916905 3.802142 16 H 2.576591 2.548064 2.602366 3.680805 4.347187 6 7 8 9 10 6 H 0.000000 7 C 3.877043 0.000000 8 H 4.833831 1.101847 0.000000 9 C 3.400203 1.397482 2.152060 0.000000 10 H 4.158566 2.152054 2.445314 1.101847 0.000000 11 C 2.390780 2.421238 3.398028 1.381850 2.151697 12 H 2.602153 3.408528 4.283718 2.153039 2.476334 13 H 2.315683 2.761627 3.847885 2.167764 3.111899 14 C 3.569247 1.381861 2.151687 2.421268 3.398041 15 H 3.250285 2.167797 3.111893 2.761730 3.847985 16 H 4.379252 2.153035 2.476292 3.408534 4.283693 11 12 13 14 15 11 C 0.000000 12 H 1.098888 0.000000 13 H 1.100767 1.852513 0.000000 14 C 2.828618 3.916730 2.671544 0.000000 15 H 2.671630 3.728171 2.094908 1.100763 0.000000 16 H 3.916721 4.996498 3.728098 1.098888 1.852503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455918 0.691688 -0.252067 2 1 0 1.300555 1.241679 -1.191518 3 1 0 2.000594 1.241720 0.529773 4 6 0 1.456108 -0.691197 -0.252080 5 1 0 1.300860 -1.241195 -1.191549 6 1 0 2.000995 -1.241100 0.529704 7 6 0 -1.255236 0.698495 -0.286620 8 1 0 -1.843408 1.222291 -1.057178 9 6 0 -1.254939 -0.698986 -0.286621 10 1 0 -1.842830 -1.223023 -1.057228 11 6 0 -0.383435 -1.414349 0.512282 12 1 0 -0.271730 -2.498274 0.370220 13 1 0 -0.089173 -1.047376 1.507485 14 6 0 -0.384007 1.414269 0.512234 15 1 0 -0.089577 1.047531 1.507469 16 1 0 -0.272729 2.498223 0.370054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763135 3.8583437 2.4540707 ********************************************************************** 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 -- -1.36475 -1.17081 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212145 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891992 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212134 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891997 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165120 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878545 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165121 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878542 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169132 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897613 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890072 0.000000 0.000000 0.000000 14 C 0.000000 4.169143 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.897616 Mulliken charges: 1 1 C -0.212145 2 H 0.108008 3 H 0.104619 4 C -0.212134 5 H 0.108003 6 H 0.104623 7 C -0.165120 8 H 0.121455 9 C -0.165121 10 H 0.121458 11 C -0.169132 12 H 0.102387 13 H 0.109928 14 C -0.169143 15 H 0.109930 16 H 0.102384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000482 4 C 0.000492 7 C -0.043664 9 C -0.043663 11 C 0.043183 14 C 0.043170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5604 N-N= 1.421991471832D+02 E-N=-2.403659435321D+02 KE=-2.140087214338D+01 1\1\GINC-CH-MACTEACH02\FTS\RAM1\ZDO\C6H10\YF1411\12-Feb-2014\0\\# opt= (calcfc,ts,noeigen) freq am1 scrf=check guess=tcheck geom=connectivity \\Title Card Required\\0,1\C,1.4624457532,-0.6590726369,0.2532359216\H ,1.3150424198,-1.2572093645,1.1641148172\H,2.0338460286,-1.1537687705, -0.5462997523\C,1.416520907,0.7215595436,0.3174011637\H,1.2325511747,1 .2216177234,1.2793253679\H,1.9514523877,1.3250060406,-0.4310526688\C,- 1.2471899846,-0.7563862157,0.253017618\H,-1.8261242963,-1.3346618997,0 .9909194316\C,-1.2934941901,0.6388225977,0.3178486928\H,-1.9070910017, 1.1066746737,1.1044106832\C,-0.4374751138,1.4189693714,-0.4358823043\H ,-0.3635686803,2.4981412239,-0.2422849906\H,-0.1200589748,1.1088032327 ,-1.4432210692\C,-0.3437215935,-1.4050501114,-0.5670557704\H,-0.050604 4871,-0.9826966889,-1.5403899187\H,-0.1979517089,-2.4902362897,-0.4739 100117\\Version=EM64M-G09RevD.01\State=1-A\HF=0.1116546\RMSD=2.587e-09 \RMSF=5.998e-06\Dipole=0.2152185,0.0093598,-0.0470158\PG=C01 [X(C6H10) ]\\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 1 minutes 32.5 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 16:23:30 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: "diels-alder_transition state1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4624457532,-0.6590726369,0.2532359216 H,0,1.3150424198,-1.2572093645,1.1641148172 H,0,2.0338460286,-1.1537687705,-0.5462997523 C,0,1.416520907,0.7215595436,0.3174011637 H,0,1.2325511747,1.2216177234,1.2793253679 H,0,1.9514523877,1.3250060406,-0.4310526688 C,0,-1.2471899846,-0.7563862157,0.253017618 H,0,-1.8261242963,-1.3346618997,0.9909194316 C,0,-1.2934941901,0.6388225977,0.3178486928 H,0,-1.9070910017,1.1066746737,1.1044106832 C,0,-0.4374751138,1.4189693714,-0.4358823043 H,0,-0.3635686803,2.4981412239,-0.2422849906 H,0,-0.1200589748,1.1088032327,-1.4432210692 C,0,-0.3437215935,-1.4050501114,-0.5670557704 H,0,-0.0506044871,-0.9826966889,-1.5403899187 H,0,-0.1979517089,-2.4902362897,-0.4739100117 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0996 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.1192 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3975 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3818 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1008 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2778 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0112 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.8545 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9913 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.1759 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.942 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.0101 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9916 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.9446 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.2777 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 90.8551 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 90.1748 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.3915 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 119.6433 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 121.1878 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 118.3909 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 121.1861 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 119.6452 calculate D2E/DX2 analytically ! ! A19 A(4,11,9) 99.3387 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 101.6377 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 88.8704 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 120.0004 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.2455 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.7428 calculate D2E/DX2 analytically ! ! A25 A(1,14,7) 99.3386 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 88.8685 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.6387 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 121.248 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 119.999 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7421 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0021 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.514 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -103.177 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -154.5206 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -0.0045 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 102.3045 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 103.1709 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -102.313 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -0.004 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) 70.6866 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -167.8089 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -52.7634 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,7) -174.0295 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -52.525 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 62.5204 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,7) -51.8299 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 69.6746 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -175.28 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,9) 51.8389 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) 175.2901 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) -69.6634 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,9) -70.6774 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 52.7738 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) 167.8203 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,9) 174.039 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) -62.5098 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) 52.5366 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0044 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 169.8658 calculate D2E/DX2 analytically ! ! D30 D(14,7,9,10) -169.8586 calculate D2E/DX2 analytically ! ! D31 D(14,7,9,11) 0.0028 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,1) -109.9808 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) 155.639 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) -0.6504 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,1) 59.7573 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) -34.6229 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) 169.0877 calculate D2E/DX2 analytically ! ! D38 D(7,9,11,4) -59.7646 calculate D2E/DX2 analytically ! ! D39 D(7,9,11,12) -169.0944 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,13) 34.6173 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,4) 109.9715 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,12) 0.6418 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,13) -155.6465 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 1.462446 -0.659073 0.253236 2 1 0 1.315042 -1.257209 1.164115 3 1 0 2.033846 -1.153769 -0.546300 4 6 0 1.416521 0.721560 0.317401 5 1 0 1.232551 1.221618 1.279325 6 1 0 1.951452 1.325006 -0.431053 7 6 0 -1.247190 -0.756386 0.253018 8 1 0 -1.826124 -1.334662 0.990919 9 6 0 -1.293494 0.638823 0.317849 10 1 0 -1.907091 1.106675 1.104411 11 6 0 -0.437475 1.418969 -0.435882 12 1 0 -0.363569 2.498141 -0.242285 13 1 0 -0.120059 1.108803 -1.443221 14 6 0 -0.343722 -1.405050 -0.567056 15 1 0 -0.050604 -0.982697 -1.540390 16 1 0 -0.197952 -2.490236 -0.473910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099634 0.000000 3 H 1.100218 1.858197 0.000000 4 C 1.382885 2.154704 2.154977 0.000000 5 H 2.154694 2.482874 3.101200 1.099637 0.000000 6 H 2.154982 3.101195 2.482820 1.100219 1.858198 7 C 2.711383 2.765132 3.400297 3.046937 3.333905 8 H 3.437338 3.146891 4.158742 3.898259 3.996653 9 C 3.046951 3.334002 3.877026 2.711278 2.764958 10 H 3.898223 3.996706 4.833781 3.437164 3.146611 11 C 2.898766 3.576764 3.569118 2.119226 2.402056 12 H 3.680743 4.347224 4.379095 2.576472 2.548021 13 H 2.916791 3.802069 3.250078 2.368718 3.042128 14 C 2.119340 2.402146 2.390900 2.898825 3.576750 15 H 2.368786 3.042153 2.315689 2.916905 3.802142 16 H 2.576591 2.548064 2.602366 3.680805 4.347187 6 7 8 9 10 6 H 0.000000 7 C 3.877043 0.000000 8 H 4.833831 1.101847 0.000000 9 C 3.400203 1.397482 2.152060 0.000000 10 H 4.158566 2.152054 2.445314 1.101847 0.000000 11 C 2.390780 2.421238 3.398028 1.381850 2.151697 12 H 2.602153 3.408528 4.283718 2.153039 2.476334 13 H 2.315683 2.761627 3.847885 2.167764 3.111899 14 C 3.569247 1.381861 2.151687 2.421268 3.398041 15 H 3.250285 2.167797 3.111893 2.761730 3.847985 16 H 4.379252 2.153035 2.476292 3.408534 4.283693 11 12 13 14 15 11 C 0.000000 12 H 1.098888 0.000000 13 H 1.100767 1.852513 0.000000 14 C 2.828618 3.916730 2.671544 0.000000 15 H 2.671630 3.728171 2.094908 1.100763 0.000000 16 H 3.916721 4.996498 3.728098 1.098888 1.852503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455918 0.691688 -0.252067 2 1 0 1.300555 1.241679 -1.191518 3 1 0 2.000594 1.241720 0.529773 4 6 0 1.456108 -0.691197 -0.252080 5 1 0 1.300860 -1.241195 -1.191549 6 1 0 2.000995 -1.241100 0.529704 7 6 0 -1.255236 0.698495 -0.286620 8 1 0 -1.843408 1.222291 -1.057178 9 6 0 -1.254939 -0.698986 -0.286621 10 1 0 -1.842830 -1.223023 -1.057228 11 6 0 -0.383435 -1.414349 0.512282 12 1 0 -0.271730 -2.498274 0.370220 13 1 0 -0.089173 -1.047376 1.507485 14 6 0 -0.384007 1.414269 0.512234 15 1 0 -0.089577 1.047531 1.507469 16 1 0 -0.272729 2.498223 0.370054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763135 3.8583437 2.4540707 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 142.1991471832 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: "diels-alder_transition state1.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) = 0.111654648070 A.U. after 2 cycles NFock= 1 Conv=0.28D-09 -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=7.61D-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=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=1.36D-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 -- -1.36475 -1.17081 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212145 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891992 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212134 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891997 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165120 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878545 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165121 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878542 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169132 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897613 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890072 0.000000 0.000000 0.000000 14 C 0.000000 4.169143 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.897616 Mulliken charges: 1 1 C -0.212145 2 H 0.108008 3 H 0.104619 4 C -0.212134 5 H 0.108003 6 H 0.104623 7 C -0.165120 8 H 0.121455 9 C -0.165121 10 H 0.121458 11 C -0.169132 12 H 0.102387 13 H 0.109928 14 C -0.169143 15 H 0.109930 16 H 0.102384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000482 4 C 0.000492 7 C -0.043664 9 C -0.043663 11 C 0.043183 14 C 0.043170 APT charges: 1 1 C -0.129083 2 H 0.052442 3 H 0.064625 4 C -0.129085 5 H 0.052435 6 H 0.064632 7 C -0.168933 8 H 0.101520 9 C -0.168951 10 H 0.101526 11 C -0.032817 12 H 0.067343 13 H 0.044900 14 C -0.032829 15 H 0.044903 16 H 0.067335 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012016 4 C -0.012019 7 C -0.067413 9 C -0.067426 11 C 0.079426 14 C 0.079410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5604 N-N= 1.421991471832D+02 E-N=-2.403659435319D+02 KE=-2.140087214354D+01 Exact polarizability: 66.760 -0.001 74.364 8.395 0.002 41.025 Approx polarizability: 55.345 -0.001 63.273 7.303 0.002 28.362 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 --- -956.1415 -2.5799 -0.1932 -0.0083 -0.0031 0.7454 Low frequencies --- 2.0303 147.1722 246.6484 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3292109 1.4057128 1.2375174 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 -- -956.1415 147.1722 246.6484 Red. masses -- 6.2255 1.9527 4.8560 Frc consts -- 3.3533 0.0249 0.1741 IR Inten -- 5.6258 0.2691 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.13 -0.12 0.06 -0.02 0.17 0.03 0.23 0.03 2 1 -0.22 0.06 0.09 0.21 0.23 0.29 0.19 0.27 0.02 3 1 -0.21 0.06 0.09 0.02 -0.26 0.37 0.14 0.15 0.03 4 6 0.29 0.13 -0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 5 1 -0.22 -0.06 0.09 -0.21 0.23 -0.29 -0.20 0.27 -0.02 6 1 -0.21 -0.06 0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 7 6 0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 8 1 0.12 -0.05 -0.13 0.02 -0.08 -0.11 0.22 -0.03 -0.09 9 6 0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 10 1 0.12 0.05 -0.13 -0.02 -0.08 0.11 -0.22 -0.03 0.09 11 6 -0.31 -0.09 0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 12 1 -0.08 -0.05 0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 13 1 0.27 0.08 -0.16 0.11 0.12 0.02 -0.07 -0.14 0.02 14 6 -0.31 0.09 0.08 -0.05 0.04 -0.06 0.25 -0.16 -0.09 15 1 0.27 -0.08 -0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 16 1 -0.08 0.05 0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3788 389.5442 422.0820 Red. masses -- 2.8225 2.8254 2.0646 Frc consts -- 0.1234 0.2526 0.2167 IR Inten -- 0.4652 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 2 1 0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 -0.02 3 1 0.03 -0.01 0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 4 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 5 1 0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 6 1 0.03 0.01 0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 7 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 8 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 -0.39 0.00 0.35 9 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 -0.03 -0.12 10 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 0.39 0.00 -0.35 11 6 0.03 -0.03 -0.16 0.01 0.24 0.05 -0.04 0.00 0.05 12 1 0.05 -0.01 -0.29 0.08 0.21 0.33 0.09 0.01 0.07 13 1 0.12 -0.12 -0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 14 6 0.03 0.03 -0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 15 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 0.28 0.02 -0.12 16 1 0.05 0.01 -0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 7 8 9 A A A Frequencies -- 506.0037 629.6122 685.4175 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8487 0.5521 1.2964 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 2 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 3 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 4 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 5 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 6 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 7 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 8 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 9 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 10 1 -0.25 -0.07 0.25 0.24 0.03 0.06 0.03 0.00 0.00 11 6 0.13 0.00 -0.08 0.02 -0.07 0.07 0.00 0.00 0.01 12 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 13 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 14 6 -0.13 0.00 0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 15 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 16 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.4627 816.7531 876.3217 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2690 0.3663 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 0.01 -0.02 0.01 0.00 0.02 2 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 0.09 -0.42 -0.26 3 1 0.00 0.02 -0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 4 6 0.02 0.00 -0.02 -0.04 0.01 0.02 0.01 0.00 0.02 5 1 -0.01 0.01 -0.02 -0.04 -0.02 0.03 0.09 0.42 -0.26 6 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 7 6 -0.05 0.00 0.04 -0.07 0.02 0.02 0.01 0.00 0.00 8 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 9 6 -0.05 0.00 0.04 0.07 0.02 -0.02 0.01 0.00 0.00 10 1 0.31 0.03 -0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 11 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 12 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 13 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 14 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 15 1 -0.25 0.14 0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 16 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.1890 923.2379 938.4748 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2740 29.2283 0.9493 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 2 1 0.27 0.00 -0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 3 1 0.28 -0.05 -0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 4 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.02 0.00 0.05 5 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 6 1 0.29 0.05 -0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 7 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 0.01 0.00 0.01 8 1 -0.08 0.02 0.06 -0.38 0.05 0.32 0.01 0.02 0.03 9 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 10 1 -0.08 -0.02 0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 11 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 12 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 13 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 14 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 0.01 15 1 -0.34 0.20 0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 16 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 16 17 18 A A A Frequencies -- 984.3656 992.5013 1046.3980 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7455 0.6987 IR Inten -- 4.6396 2.4809 1.3721 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 3 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 5 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 6 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 7 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 8 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 9 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 10 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 11 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 12 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 13 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 14 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 15 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 16 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5013 1100.6218 1101.1089 Red. masses -- 1.5752 1.2072 1.3597 Frc consts -- 1.0996 0.8616 0.9713 IR Inten -- 0.1026 35.2085 0.1061 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.05 0.00 0.02 -0.08 0.01 0.02 2 1 -0.20 0.01 0.04 0.36 -0.11 -0.11 0.29 -0.04 -0.07 3 1 -0.12 0.04 0.06 0.32 -0.09 -0.16 0.26 -0.09 -0.13 4 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 0.08 0.01 -0.02 5 1 0.20 0.01 -0.04 0.34 0.10 -0.11 -0.32 -0.05 0.08 6 1 0.12 0.04 -0.06 0.30 0.09 -0.15 -0.29 -0.10 0.14 7 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 8 1 0.01 -0.21 -0.02 -0.01 0.04 0.01 0.00 -0.14 -0.04 9 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.03 -0.02 -0.04 -0.02 10 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 11 6 -0.04 0.09 0.05 -0.06 -0.01 0.04 0.06 0.06 -0.03 12 1 -0.21 0.11 -0.36 0.25 0.04 -0.12 -0.39 0.00 -0.01 13 1 0.37 -0.22 0.02 0.33 0.04 -0.10 -0.26 -0.19 0.15 14 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 15 1 -0.37 -0.22 -0.02 0.35 -0.06 -0.11 0.23 -0.18 -0.14 16 1 0.21 0.11 0.36 0.28 -0.04 -0.12 0.37 0.00 0.02 22 23 24 A A A Frequencies -- 1170.6367 1208.3255 1268.0248 Red. masses -- 1.4780 1.1968 1.1692 Frc consts -- 1.1933 1.0295 1.1077 IR Inten -- 0.0806 0.2400 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 3 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 6 1 0.13 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 7 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 8 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 9 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 10 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 11 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 12 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 13 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 14 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 15 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 16 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.7021 1370.8408 1393.0715 Red. masses -- 1.1967 1.2484 1.1026 Frc consts -- 1.2920 1.3822 1.2607 IR Inten -- 0.0221 0.4077 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 2 1 0.07 0.38 0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 3 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 4 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 5 1 0.07 -0.38 0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 6 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 7 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 0.03 0.03 0.03 8 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 9 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 10 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 11 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 12 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 13 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 14 6 0.02 0.02 0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 15 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 16 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6057 1484.0808 1540.6583 Red. masses -- 1.1157 1.8385 3.7972 Frc consts -- 1.2803 2.3857 5.3104 IR Inten -- 0.2965 0.9733 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 2 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 3 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 4 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 5 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 6 1 0.03 0.36 0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 7 6 0.01 0.01 0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 8 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 0.12 0.05 0.05 9 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 10 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 0.12 -0.05 0.05 11 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 12 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 13 1 0.08 -0.17 0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 14 6 0.01 0.01 0.01 0.08 0.08 0.11 -0.06 0.04 0.01 15 1 -0.08 -0.17 -0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 16 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 31 32 33 A A A Frequencies -- 1689.7349 1720.4770 3144.6569 Red. masses -- 6.6525 8.8678 1.0978 Frc consts -- 11.1910 15.4655 6.3963 IR Inten -- 3.8894 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 2 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 0.06 -0.24 0.38 3 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 0.25 0.26 0.34 4 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 5 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 -0.06 -0.24 -0.38 6 1 -0.05 -0.02 0.02 0.13 0.03 0.14 -0.25 0.26 -0.34 7 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 8 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 0.05 -0.04 0.06 9 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 10 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 -0.05 -0.04 -0.06 11 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 -0.01 -0.01 12 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 -0.01 0.09 0.01 13 1 0.06 0.21 0.09 -0.12 -0.18 0.01 0.05 0.06 0.17 14 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 15 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 -0.05 0.06 -0.17 16 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 0.01 0.09 -0.01 34 35 36 A A A Frequencies -- 3149.1859 3150.6511 3174.1966 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3832 6.5810 IR Inten -- 3.0279 0.7817 7.6368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 -0.06 2 1 0.00 0.02 -0.02 0.02 -0.08 0.12 0.05 -0.22 0.33 3 1 -0.02 -0.03 -0.04 0.08 0.08 0.11 0.28 0.30 0.40 4 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.01 -0.06 5 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 0.05 0.22 0.33 6 1 -0.02 0.03 -0.03 -0.08 0.09 -0.11 0.28 -0.30 0.40 7 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 -0.04 0.03 -0.05 9 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 -0.03 -0.03 -0.04 11 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 12 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 -0.01 0.05 0.01 13 1 0.16 0.18 0.52 -0.14 -0.16 -0.45 0.00 0.00 0.01 14 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 15 1 0.16 -0.18 0.52 0.14 -0.16 0.46 0.00 0.00 0.01 16 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 -0.01 -0.05 0.01 37 38 39 A A A Frequencies -- 3174.5711 3183.4345 3187.2301 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4835 6.2885 IR Inten -- 12.3725 42.1997 18.2916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 2 1 0.00 0.01 -0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 3 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 5 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 6 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 7 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 8 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 9 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 10 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 11 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 12 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 13 1 0.08 0.08 0.26 0.07 0.07 0.22 0.02 0.03 0.06 14 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 0.02 -0.03 0.06 16 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8992 3197.8560 3198.5578 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3560 6.3319 IR Inten -- 2.1940 4.4211 40.7094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 2 1 0.05 -0.16 0.29 0.01 -0.03 0.05 -0.06 0.19 -0.34 3 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 0.18 0.18 0.27 4 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 5 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 0.06 0.19 0.34 6 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 11 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 12 1 -0.05 0.46 0.07 -0.06 0.61 0.09 -0.04 0.37 0.05 13 1 -0.07 -0.11 -0.25 -0.08 -0.13 -0.29 -0.06 -0.09 -0.21 14 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 15 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 0.06 -0.09 0.21 16 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 0.04 0.37 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 412.38847 467.75024 735.40717 X 0.99964 -0.00008 0.02693 Y 0.00008 1.00000 0.00001 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37631 3.85834 2.45407 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.4 (Joules/Mol) 88.86817 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.75 354.87 391.89 560.47 607.28 (Kelvin) 728.03 905.87 986.16 1049.53 1175.12 1260.83 1318.19 1328.33 1350.25 1416.28 1427.99 1505.53 1566.11 1583.55 1584.25 1684.28 1738.51 1824.40 1947.67 1972.33 2004.32 2007.96 2135.26 2216.66 2431.15 2475.38 4524.45 4530.97 4533.08 4566.96 4567.49 4580.25 4585.71 4598.18 4601.00 4602.01 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.573 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 10.990 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 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 0.208054D-51 -51.681823 -119.001796 Total V=0 0.287689D+14 13.458923 30.990315 Vib (Bot) 0.527969D-64 -64.277391 -148.004163 Vib (Bot) 1 0.137888D+01 0.139527 0.321272 Vib (Bot) 2 0.792545D+00 -0.100976 -0.232506 Vib (Bot) 3 0.708669D+00 -0.149557 -0.344367 Vib (Bot) 4 0.461025D+00 -0.336275 -0.774303 Vib (Bot) 5 0.415345D+00 -0.381591 -0.878646 Vib (Bot) 6 0.323071D+00 -0.490701 -1.129882 Vib (V=0) 0.730054D+01 0.863355 1.987948 Vib (V=0) 1 0.196674D+01 0.293746 0.676375 Vib (V=0) 2 0.143708D+01 0.157482 0.362616 Vib (V=0) 3 0.136730D+01 0.135864 0.312839 Vib (V=0) 4 0.118011D+01 0.071921 0.165604 Vib (V=0) 5 0.115001D+01 0.060701 0.139770 Vib (V=0) 6 0.109529D+01 0.039531 0.091023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134825D+06 5.129771 11.811733 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006096 -0.000019136 -0.000000516 2 1 -0.000001618 0.000000473 0.000001403 3 1 -0.000001318 -0.000000761 -0.000000793 4 6 0.000010840 0.000018984 0.000006957 5 1 0.000002230 -0.000000608 0.000002756 6 1 0.000000741 -0.000000182 -0.000000990 7 6 0.000006435 -0.000012019 -0.000004159 8 1 0.000002656 0.000001300 0.000001092 9 6 -0.000004253 -0.000001336 0.000003194 10 1 0.000000501 0.000000231 -0.000002241 11 6 -0.000008427 0.000001104 -0.000011166 12 1 -0.000001023 -0.000000955 0.000000652 13 1 0.000000649 -0.000001312 -0.000000346 14 6 -0.000014814 0.000007902 0.000001167 15 1 0.000002219 0.000005243 0.000002635 16 1 -0.000000914 0.000001072 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019136 RMS 0.000005998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017313 RMS 0.000003519 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 --- -0.09592 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06678 0.06758 0.08098 0.10013 0.11567 Eigenvalues --- 0.11661 0.13403 0.15900 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46857 0.60915 Eigenvalues --- 0.61217 0.72709 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 R3 1 -0.57802 -0.57795 -0.17507 0.17505 0.15639 D40 D36 D43 D33 R9 1 0.15252 -0.15251 0.14059 -0.14059 -0.13471 Angle between quadratic step and forces= 72.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R2 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.61327 0.00002 0.00000 0.00005 0.00005 2.61333 R4 4.00497 0.00000 0.00000 -0.00014 -0.00014 4.00483 R5 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 4.00476 0.00001 0.00000 0.00007 0.00007 4.00483 R8 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R9 2.64086 0.00000 0.00000 -0.00001 -0.00001 2.64085 R10 2.61134 -0.00001 0.00000 0.00000 0.00000 2.61134 R11 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R12 2.61132 0.00000 0.00000 0.00002 0.00002 2.61134 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R14 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R15 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.01198 0.00000 0.00000 0.00002 0.00002 2.01199 A2 2.09459 0.00000 0.00000 -0.00004 -0.00004 2.09455 A3 1.58571 0.00000 0.00000 0.00007 0.00007 1.58578 A4 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A5 1.57387 0.00000 0.00000 0.00001 0.00001 1.57387 A6 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A7 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A8 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A9 1.91890 -0.00001 0.00000 -0.00005 -0.00005 1.91884 A10 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A11 1.58572 0.00001 0.00000 0.00006 0.00006 1.58578 A12 1.57385 0.00000 0.00000 0.00003 0.00003 1.57387 A13 2.06632 0.00000 0.00000 0.00003 0.00003 2.06635 A14 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A15 2.11513 0.00000 0.00000 -0.00006 -0.00006 2.11507 A16 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 A17 2.11510 0.00000 0.00000 -0.00003 -0.00003 2.11507 A18 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A19 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A20 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A21 1.55108 0.00000 0.00000 -0.00001 -0.00001 1.55107 A22 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A23 2.11613 0.00000 0.00000 0.00001 0.00001 2.11615 A24 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A25 1.73379 0.00001 0.00000 0.00001 0.00001 1.73379 A26 1.55105 0.00000 0.00000 0.00003 0.00003 1.55107 A27 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A28 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A29 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A30 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.69678 0.00000 0.00000 0.00002 0.00002 2.69679 D3 -1.80078 0.00000 0.00000 0.00001 0.00001 -1.80077 D4 -2.69689 0.00000 0.00000 0.00010 0.00010 -2.69679 D5 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D6 1.78555 0.00000 0.00000 0.00007 0.00007 1.78562 D7 1.80067 0.00000 0.00000 0.00010 0.00010 1.80077 D8 -1.78570 0.00000 0.00000 0.00008 0.00008 -1.78562 D9 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D10 1.23371 0.00000 0.00000 -0.00015 -0.00015 1.23356 D11 -2.92882 0.00000 0.00000 -0.00018 -0.00018 -2.92900 D12 -0.92090 0.00000 0.00000 -0.00016 -0.00016 -0.92105 D13 -3.03739 0.00000 0.00000 -0.00014 -0.00014 -3.03753 D14 -0.91673 0.00000 0.00000 -0.00016 -0.00016 -0.91690 D15 1.09119 0.00000 0.00000 -0.00014 -0.00014 1.09105 D16 -0.90460 0.00000 0.00000 -0.00014 -0.00014 -0.90475 D17 1.21605 0.00000 0.00000 -0.00017 -0.00017 1.21588 D18 -3.05921 0.00000 0.00000 -0.00014 -0.00014 -3.05936 D19 0.90476 0.00000 0.00000 -0.00001 -0.00001 0.90475 D20 3.05939 0.00000 0.00000 -0.00003 -0.00003 3.05936 D21 -1.21586 0.00000 0.00000 -0.00003 -0.00003 -1.21588 D22 -1.23355 0.00000 0.00000 -0.00001 -0.00001 -1.23356 D23 0.92108 0.00000 0.00000 -0.00003 -0.00003 0.92105 D24 2.92902 0.00000 0.00000 -0.00002 -0.00002 2.92900 D25 3.03755 0.00000 0.00000 -0.00003 -0.00003 3.03753 D26 -1.09100 0.00000 0.00000 -0.00004 -0.00004 -1.09105 D27 0.91694 0.00000 0.00000 -0.00004 -0.00004 0.91690 D28 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D29 2.96472 0.00000 0.00000 -0.00005 -0.00005 2.96467 D30 -2.96459 0.00000 0.00000 -0.00007 -0.00007 -2.96467 D31 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D32 -1.91953 0.00000 0.00000 0.00013 0.00013 -1.91940 D33 2.71641 0.00000 0.00000 0.00010 0.00010 2.71651 D34 -0.01135 0.00000 0.00000 0.00012 0.00012 -0.01123 D35 1.04296 0.00000 0.00000 0.00012 0.00012 1.04308 D36 -0.60428 0.00000 0.00000 0.00010 0.00010 -0.60419 D37 2.95114 0.00000 0.00000 0.00012 0.00012 2.95126 D38 -1.04309 0.00000 0.00000 0.00000 0.00000 -1.04308 D39 -2.95125 0.00000 0.00000 0.00000 0.00000 -2.95126 D40 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D41 1.91937 0.00000 0.00000 0.00003 0.00003 1.91940 D42 0.01120 0.00000 0.00000 0.00003 0.00003 0.01123 D43 -2.71654 0.00000 0.00000 0.00003 0.00003 -2.71651 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-3.181095D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1193 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0996 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,11) 2.1192 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3975 -DE/DX = 0.0 ! ! R10 R(7,14) 1.3819 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3818 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0112 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.8545 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9913 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.1759 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.942 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.0101 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9916 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.9446 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.2777 -DE/DX = 0.0 ! ! A11 A(5,4,11) 90.8551 -DE/DX = 0.0 ! ! A12 A(6,4,11) 90.1748 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3915 -DE/DX = 0.0 ! ! A14 A(8,7,14) 119.6433 -DE/DX = 0.0 ! ! A15 A(9,7,14) 121.1878 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.3909 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.1861 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6452 -DE/DX = 0.0 ! ! A19 A(4,11,9) 99.3387 -DE/DX = 0.0 ! ! A20 A(4,11,12) 101.6377 -DE/DX = 0.0 ! ! A21 A(4,11,13) 88.8704 -DE/DX = 0.0 ! ! A22 A(9,11,12) 120.0004 -DE/DX = 0.0 ! ! A23 A(9,11,13) 121.2455 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.7428 -DE/DX = 0.0 ! ! A25 A(1,14,7) 99.3386 -DE/DX = 0.0 ! ! A26 A(1,14,15) 88.8685 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.6387 -DE/DX = 0.0 ! ! A28 A(7,14,15) 121.248 -DE/DX = 0.0 ! ! A29 A(7,14,16) 119.999 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7421 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0021 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.514 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -103.177 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -154.5206 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.0045 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 102.3045 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 103.1709 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -102.313 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -0.004 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) 70.6866 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -167.8089 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -52.7634 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) -174.0295 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -52.525 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 62.5204 -DE/DX = 0.0 ! ! D16 D(4,1,14,7) -51.8299 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 69.6746 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -175.28 -DE/DX = 0.0 ! ! D19 D(1,4,11,9) 51.8389 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) 175.2901 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) -69.6634 -DE/DX = 0.0 ! ! D22 D(5,4,11,9) -70.6774 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 52.7738 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 167.8203 -DE/DX = 0.0 ! ! D25 D(6,4,11,9) 174.039 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) -62.5098 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) 52.5366 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0044 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 169.8658 -DE/DX = 0.0 ! ! D30 D(14,7,9,10) -169.8586 -DE/DX = 0.0 ! ! D31 D(14,7,9,11) 0.0028 -DE/DX = 0.0 ! ! D32 D(8,7,14,1) -109.9808 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) 155.639 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) -0.6504 -DE/DX = 0.0 ! ! D35 D(9,7,14,1) 59.7573 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) -34.6229 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) 169.0877 -DE/DX = 0.0 ! ! D38 D(7,9,11,4) -59.7646 -DE/DX = 0.0 ! ! D39 D(7,9,11,12) -169.0944 -DE/DX = 0.0 ! ! D40 D(7,9,11,13) 34.6173 -DE/DX = 0.0 ! ! D41 D(10,9,11,4) 109.9715 -DE/DX = 0.0 ! ! D42 D(10,9,11,12) 0.6418 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 16:23:32 2014.