Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt=(ts,modredundant) freq ram1 geom=connectivity --------------------------------------------------- 1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=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=1,14=-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; -------------------- Diels Alder TS OPT 2 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58048 -1.38657 0.51733 C -1.31154 -0.58236 -0.29714 H -0.16265 -1.03926 1.47338 H -0.58097 -2.47702 0.3847 H -1.92606 -1.01792 -1.10207 C -1.15981 0.83257 -0.29299 C -0.27094 1.45729 0.52377 H -1.66754 1.39378 -1.09435 H -0.04623 2.52586 0.40096 H 0.05473 1.0259 1.48205 C 1.41973 -0.81801 -0.25373 H 1.13709 -1.36497 -1.16395 H 1.82911 -1.43479 0.55897 C 1.55114 0.53248 -0.25227 H 2.08431 1.05371 0.55632 H 1.38962 1.12225 -1.16582 Add virtual bond connecting atoms C11 and C1 Dist= 4.19D+00. Add virtual bond connecting atoms H13 and H3 Dist= 4.21D+00. Add virtual bond connecting atoms C14 and C7 Dist= 4.13D+00. Add virtual bond connecting atoms C14 and H10 Dist= 4.43D+00. Add virtual bond connecting atoms H15 and H10 Dist= 4.22D+00. The following ModRedundant input section has been read: B 7 14 D B 1 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3582 estimate D2E/DX2 ! ! R2 R(1,3) 1.0997 estimate D2E/DX2 ! ! R3 R(1,4) 1.0985 estimate D2E/DX2 ! ! R4 R(1,11) 2.2178 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,5) 1.1024 estimate D2E/DX2 ! ! R6 R(2,6) 1.423 estimate D2E/DX2 ! ! R7 R(3,13) 2.227 estimate D2E/DX2 ! ! R8 R(6,7) 1.3592 estimate D2E/DX2 ! ! R9 R(6,8) 1.1022 estimate D2E/DX2 ! ! R10 R(7,9) 1.0988 estimate D2E/DX2 ! ! R11 R(7,10) 1.1002 estimate D2E/DX2 ! ! R12 R(7,14) 2.1857 calc D2E/DXDY, step= 0.0026 ! ! R13 R(10,14) 2.3432 estimate D2E/DX2 ! ! R14 R(10,15) 2.2309 estimate D2E/DX2 ! ! R15 R(11,12) 1.0989 estimate D2E/DX2 ! ! R16 R(11,13) 1.0993 estimate D2E/DX2 ! ! R17 R(11,14) 1.3569 estimate D2E/DX2 ! ! R18 R(14,15) 1.0999 estimate D2E/DX2 ! ! R19 R(14,16) 1.0993 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.6081 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.008 estimate D2E/DX2 ! ! A3 A(2,1,11) 97.1907 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.7502 estimate D2E/DX2 ! ! A5 A(3,1,11) 83.028 estimate D2E/DX2 ! ! A6 A(4,1,11) 102.2933 estimate D2E/DX2 ! ! A7 A(1,2,5) 120.2634 estimate D2E/DX2 ! ! A8 A(1,2,6) 121.9791 estimate D2E/DX2 ! ! A9 A(5,2,6) 117.0282 estimate D2E/DX2 ! ! A10 A(1,3,13) 85.7994 estimate D2E/DX2 ! ! A11 A(2,6,7) 121.903 estimate D2E/DX2 ! ! A12 A(2,6,8) 117.0654 estimate D2E/DX2 ! ! A13 A(7,6,8) 120.2717 estimate D2E/DX2 ! ! A14 A(6,7,9) 120.9003 estimate D2E/DX2 ! ! A15 A(6,7,10) 122.4626 estimate D2E/DX2 ! ! A16 A(6,7,14) 97.8939 estimate D2E/DX2 ! ! A17 A(9,7,10) 114.7151 estimate D2E/DX2 ! ! A18 A(9,7,14) 101.613 estimate D2E/DX2 ! ! A19 A(7,10,15) 84.4325 estimate D2E/DX2 ! ! A20 A(1,11,12) 85.8948 estimate D2E/DX2 ! ! A21 A(1,11,13) 86.2735 estimate D2E/DX2 ! ! A22 A(1,11,14) 110.0071 estimate D2E/DX2 ! ! A23 A(12,11,13) 115.3957 estimate D2E/DX2 ! ! A24 A(12,11,14) 121.4129 estimate D2E/DX2 ! ! A25 A(13,11,14) 121.4371 estimate D2E/DX2 ! ! A26 A(3,13,11) 82.5787 estimate D2E/DX2 ! ! A27 A(7,14,11) 109.9232 estimate D2E/DX2 ! ! A28 A(7,14,15) 86.7078 estimate D2E/DX2 ! ! A29 A(7,14,16) 86.8799 estimate D2E/DX2 ! ! A30 A(10,14,11) 98.5415 estimate D2E/DX2 ! ! A31 A(10,14,16) 114.0964 estimate D2E/DX2 ! ! A32 A(11,14,15) 121.2919 estimate D2E/DX2 ! ! A33 A(11,14,16) 121.2548 estimate D2E/DX2 ! ! A34 A(15,14,16) 115.3352 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -164.1252 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 25.9515 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.5354 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -169.3878 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 109.5746 estimate D2E/DX2 ! ! D6 D(11,1,2,6) -60.3486 estimate D2E/DX2 ! ! D7 D(2,1,3,13) -116.8789 estimate D2E/DX2 ! ! D8 D(4,1,3,13) 77.5789 estimate D2E/DX2 ! ! D9 D(11,1,3,13) -22.7805 estimate D2E/DX2 ! ! D10 D(2,1,11,12) -70.4291 estimate D2E/DX2 ! ! D11 D(2,1,11,13) 173.7503 estimate D2E/DX2 ! ! D12 D(2,1,11,14) 51.5743 estimate D2E/DX2 ! ! D13 D(3,1,11,12) 167.4451 estimate D2E/DX2 ! ! D14 D(3,1,11,13) 51.6245 estimate D2E/DX2 ! ! D15 D(3,1,11,14) -70.5515 estimate D2E/DX2 ! ! D16 D(4,1,11,12) 53.552 estimate D2E/DX2 ! ! D17 D(4,1,11,13) -62.2686 estimate D2E/DX2 ! ! D18 D(4,1,11,14) 175.5554 estimate D2E/DX2 ! ! D19 D(1,2,6,7) 0.2271 estimate D2E/DX2 ! ! D20 D(1,2,6,8) 170.2594 estimate D2E/DX2 ! ! D21 D(5,2,6,7) -170.0054 estimate D2E/DX2 ! ! D22 D(5,2,6,8) 0.0269 estimate D2E/DX2 ! ! D23 D(1,3,13,11) 51.4371 estimate D2E/DX2 ! ! D24 D(2,6,7,9) 169.8275 estimate D2E/DX2 ! ! D25 D(2,6,7,10) -26.7886 estimate D2E/DX2 ! ! D26 D(2,6,7,14) 61.1752 estimate D2E/DX2 ! ! D27 D(8,6,7,9) 0.1083 estimate D2E/DX2 ! ! D28 D(8,6,7,10) 163.4923 estimate D2E/DX2 ! ! D29 D(8,6,7,14) -108.544 estimate D2E/DX2 ! ! D30 D(6,7,10,15) 118.71 estimate D2E/DX2 ! ! D31 D(9,7,10,15) -76.9609 estimate D2E/DX2 ! ! D32 D(6,7,14,11) -52.3962 estimate D2E/DX2 ! ! D33 D(6,7,14,15) -174.5726 estimate D2E/DX2 ! ! D34 D(6,7,14,16) 69.8079 estimate D2E/DX2 ! ! D35 D(9,7,14,11) -176.2991 estimate D2E/DX2 ! ! D36 D(9,7,14,15) 61.5245 estimate D2E/DX2 ! ! D37 D(9,7,14,16) -54.095 estimate D2E/DX2 ! ! D38 D(7,10,14,15) 122.7679 estimate D2E/DX2 ! ! D39 D(1,11,13,3) -22.7979 estimate D2E/DX2 ! ! D40 D(12,11,13,3) -106.4632 estimate D2E/DX2 ! ! D41 D(14,11,13,3) 88.4272 estimate D2E/DX2 ! ! D42 D(1,11,14,7) 0.4243 estimate D2E/DX2 ! ! D43 D(1,11,14,10) 26.7029 estimate D2E/DX2 ! ! D44 D(1,11,14,15) 98.983 estimate D2E/DX2 ! ! D45 D(1,11,14,16) -98.3337 estimate D2E/DX2 ! ! D46 D(12,11,14,7) 98.0728 estimate D2E/DX2 ! ! D47 D(12,11,14,10) 124.3514 estimate D2E/DX2 ! ! D48 D(12,11,14,15) -163.3685 estimate D2E/DX2 ! ! D49 D(12,11,14,16) -0.6852 estimate D2E/DX2 ! ! D50 D(13,11,14,7) -97.7109 estimate D2E/DX2 ! ! D51 D(13,11,14,10) -71.4323 estimate D2E/DX2 ! ! D52 D(13,11,14,15) 0.8478 estimate D2E/DX2 ! ! D53 D(13,11,14,16) 163.5311 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580480 -1.386566 0.517331 2 6 0 -1.311544 -0.582357 -0.297142 3 1 0 -0.162651 -1.039258 1.473384 4 1 0 -0.580973 -2.477018 0.384704 5 1 0 -1.926058 -1.017922 -1.102071 6 6 0 -1.159807 0.832573 -0.292985 7 6 0 -0.270940 1.457289 0.523766 8 1 0 -1.667544 1.393782 -1.094349 9 1 0 -0.046225 2.525855 0.400964 10 1 0 0.054728 1.025901 1.482047 11 6 0 1.419725 -0.818007 -0.253729 12 1 0 1.137091 -1.364971 -1.163953 13 1 0 1.829113 -1.434794 0.558970 14 6 0 1.551144 0.532480 -0.252273 15 1 0 2.084313 1.053709 0.556324 16 1 0 1.389622 1.122253 -1.165824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358151 0.000000 3 H 1.099655 2.159508 0.000000 4 H 1.098488 2.142052 1.851316 0.000000 5 H 2.137508 1.102386 3.121382 2.479660 0.000000 6 C 2.432449 1.423049 2.760096 3.427492 2.160114 7 C 2.860659 2.432468 2.673247 3.948953 3.392555 8 H 3.392574 2.160417 3.844170 4.283845 2.425532 9 H 3.950444 3.427735 3.724738 5.031397 4.283835 10 H 2.674727 2.760200 2.076586 3.725415 3.844267 11 C 2.217795 2.741760 2.352825 2.676323 3.457443 12 H 2.403587 2.712869 2.958203 2.566463 3.083367 13 H 2.410435 3.365012 2.227044 2.631561 4.127245 14 C 2.969655 3.072435 2.895746 3.742825 3.900876 15 H 3.613528 3.864836 3.204740 4.427102 4.808846 16 H 3.606728 3.310076 3.747946 4.386586 3.946916 6 7 8 9 10 6 C 0.000000 7 C 1.359204 0.000000 8 H 1.102242 2.138418 0.000000 9 H 2.142156 1.098822 2.479158 0.000000 10 H 2.159447 1.100208 3.120797 1.851700 0.000000 11 C 3.062669 2.939357 3.889715 3.709319 2.876827 12 H 3.295986 3.577163 3.934659 4.357491 3.726808 13 H 3.847132 3.574298 4.791755 4.385043 3.171046 14 C 2.727814 2.185749 3.436697 2.636636 2.343201 15 H 3.360735 2.389802 4.113004 2.594329 2.230908 16 H 2.710231 2.392578 3.070033 2.546876 2.966892 11 12 13 14 15 11 C 0.000000 12 H 1.098890 0.000000 13 H 1.099320 1.858019 0.000000 14 C 1.356867 2.145442 2.146054 0.000000 15 H 2.145037 3.115541 2.501556 1.099899 0.000000 16 H 2.144162 2.500012 3.115535 1.099317 1.858249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580480 -1.386566 0.517331 2 6 0 -1.311544 -0.582357 -0.297142 3 1 0 -0.162651 -1.039258 1.473384 4 1 0 -0.580973 -2.477018 0.384704 5 1 0 -1.926058 -1.017922 -1.102071 6 6 0 -1.159807 0.832573 -0.292985 7 6 0 -0.270940 1.457289 0.523766 8 1 0 -1.667544 1.393782 -1.094349 9 1 0 -0.046225 2.525855 0.400964 10 1 0 0.054728 1.025901 1.482047 11 6 0 1.419725 -0.818007 -0.253729 12 1 0 1.137091 -1.364971 -1.163953 13 1 0 1.829113 -1.434794 0.558970 14 6 0 1.551144 0.532480 -0.252273 15 1 0 2.084313 1.053708 0.556324 16 1 0 1.389622 1.122253 -1.165824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3196713 3.7914174 2.4158677 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 141.9601711961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107355052761 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0050 ********************************************************************** 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 -- -1.36484 -1.17919 -1.11590 -0.88812 -0.80707 Alpha occ. eigenvalues -- -0.68746 -0.62040 -0.58472 -0.53740 -0.51333 Alpha occ. eigenvalues -- -0.50279 -0.46192 -0.45509 -0.43832 -0.42431 Alpha occ. eigenvalues -- -0.33348 -0.32693 Alpha virt. eigenvalues -- 0.02094 0.04208 0.10174 0.15061 0.15441 Alpha virt. eigenvalues -- 0.15571 0.16169 0.16755 0.16921 0.18910 Alpha virt. eigenvalues -- 0.19078 0.19144 0.20777 0.20788 0.21372 Alpha virt. eigenvalues -- 0.21641 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.179011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158138 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886739 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.894050 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161611 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.175211 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894393 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887055 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.223037 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888568 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 0.893272 0.000000 0.000000 0.000000 14 C 0.000000 4.219734 0.000000 0.000000 15 H 0.000000 0.000000 0.893241 0.000000 16 H 0.000000 0.000000 0.000000 0.889059 Mulliken charges: 1 1 C -0.179011 2 C -0.158138 3 H 0.113261 4 H 0.105950 5 H 0.121481 6 C -0.161611 7 C -0.175211 8 H 0.121638 9 H 0.105607 10 H 0.112945 11 C -0.223037 12 H 0.111432 13 H 0.106728 14 C -0.219734 15 H 0.106759 16 H 0.110941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040200 2 C -0.036657 6 C -0.039973 7 C 0.043342 11 C -0.004877 14 C -0.002034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3867 Y= -0.0246 Z= 0.1423 Tot= 0.4128 N-N= 1.419601711961D+02 E-N=-2.398236939756D+02 KE=-2.139942936872D+01 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 -0.018100200 -0.005143822 0.006945993 2 6 -0.000028353 0.000039804 -0.000031033 3 1 0.000013457 -0.000007167 0.000054310 4 1 -0.000003716 0.000002272 0.000001635 5 1 -0.000002463 0.000002252 0.000004332 6 6 -0.000012566 -0.000033375 0.000002340 7 6 -0.019229562 0.009745460 0.008186162 8 1 -0.000000656 -0.000000754 0.000004442 9 1 0.000001189 -0.000004277 -0.000002614 10 1 -0.000015898 0.000016515 0.000000084 11 6 0.018088783 0.005081265 -0.006977017 12 1 0.000013173 0.000021748 0.000018137 13 1 0.000010420 0.000000451 -0.000006817 14 6 0.019275218 -0.009737780 -0.008183062 15 1 0.000010738 -0.000002702 -0.000009288 16 1 -0.000019564 0.000020111 -0.000007605 ------------------------------------------------------------------- Cartesian Forces: Max 0.019275218 RMS 0.006240192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016574802 RMS 0.002546991 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00050032 RMS(Int)= 0.00028326 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00028326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581294 -1.386834 0.517501 2 6 0 -1.312243 -0.582540 -0.296976 3 1 0 -0.162956 -1.039548 1.473378 4 1 0 -0.581953 -2.477290 0.384907 5 1 0 -1.926959 -1.017990 -1.101813 6 6 0 -1.160047 0.832428 -0.292952 7 6 0 -0.270872 1.457173 0.523611 8 1 0 -1.667820 1.393700 -1.094249 9 1 0 -0.046158 2.525734 0.400758 10 1 0 0.054871 1.025847 1.481854 11 6 0 1.420566 -0.817710 -0.253867 12 1 0 1.138220 -1.364557 -1.164251 13 1 0 1.829555 -1.434644 0.558931 14 6 0 1.551732 0.532716 -0.252251 15 1 0 2.084564 1.054010 0.556422 16 1 0 1.390307 1.122454 -1.165841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358141 0.000000 3 H 1.099689 2.159599 0.000000 4 H 1.098488 2.142047 1.851333 0.000000 5 H 2.137531 1.102386 3.121503 2.479704 0.000000 6 C 2.432471 1.423136 2.760146 3.427524 2.160199 7 C 2.860905 2.432745 2.673447 3.949179 3.392796 8 H 3.392587 2.160464 3.844219 4.283874 2.425585 9 H 3.950720 3.427998 3.724968 5.031657 4.284053 10 H 2.675017 2.760462 2.076867 3.725696 3.844510 11 C 2.219540 2.743248 2.353749 2.678120 3.459053 12 H 2.405310 2.714495 2.959017 2.568474 3.085341 13 H 2.411679 3.365940 2.227649 2.633015 4.128325 14 C 2.971026 3.073784 2.896544 3.744158 3.902273 15 H 3.614697 3.865861 3.205486 4.428297 4.809911 16 H 3.607961 3.311451 3.748648 4.387800 3.948399 6 7 8 9 10 6 C 0.000000 7 C 1.359307 0.000000 8 H 1.102242 2.138449 0.000000 9 H 2.142257 1.098822 2.479180 0.000000 10 H 2.159485 1.100173 3.120784 1.851657 0.000000 11 C 3.063340 2.939478 3.890335 3.709236 2.876900 12 H 3.296655 3.577231 3.935320 4.357335 3.726869 13 H 3.847472 3.574304 4.792095 4.384964 3.171011 14 C 2.728595 2.185971 3.437408 2.636625 2.343265 15 H 3.361256 2.389916 4.113453 2.594259 2.230890 16 H 2.711154 2.392865 3.070968 2.546931 2.966987 11 12 13 14 15 11 C 0.000000 12 H 1.098890 0.000000 13 H 1.099328 1.858013 0.000000 14 C 1.356782 2.145317 2.146092 0.000000 15 H 2.144947 3.115405 2.501686 1.099822 0.000000 16 H 2.144026 2.499755 3.115531 1.099317 1.858190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586571 -1.384679 0.517226 2 6 0 -1.314355 -0.577533 -0.297263 3 1 0 -0.167075 -1.039091 1.473212 4 1 0 -0.591319 -2.475108 0.384495 5 1 0 -1.930583 -1.010563 -1.102250 6 6 0 -1.156828 0.836851 -0.293038 7 6 0 -0.265431 1.458138 0.523742 8 1 0 -1.662357 1.400133 -1.094343 9 1 0 -0.036671 2.525859 0.401058 10 1 0 0.058536 1.025467 1.481981 11 6 0 1.417541 -0.823008 -0.253761 12 1 0 1.133277 -1.368673 -1.164257 13 1 0 1.824075 -1.441581 0.559023 14 6 0 1.553796 0.526914 -0.251954 15 1 0 2.088464 1.046094 0.556867 16 1 0 1.394737 1.117370 -1.165496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3195268 3.7886167 2.4146443 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 141.9469828888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000057 0.000077 0.001878 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107279377412 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0050 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 -0.018110336 -0.005087751 0.006876798 2 6 0.000120653 -0.000016296 0.000049455 3 1 0.000034363 -0.000005550 -0.000007108 4 1 0.000005705 0.000011463 -0.000000735 5 1 0.000000003 0.000007234 0.000007174 6 6 0.000132644 0.000089162 0.000115902 7 6 -0.019461799 0.009673930 0.008082815 8 1 0.000004690 -0.000004897 0.000001771 9 1 0.000002512 -0.000011156 -0.000014410 10 1 0.000004833 -0.000004657 0.000003071 11 6 0.018063925 0.005097020 -0.006956795 12 1 -0.000045834 0.000014018 0.000056889 13 1 -0.000035570 0.000013009 -0.000006046 14 6 0.019310784 -0.009837603 -0.008245505 15 1 0.000015381 0.000026791 0.000037163 16 1 -0.000041955 0.000035285 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.019461799 RMS 0.006253772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016584819 RMS 0.002540106 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00052632 RMS(Int)= 0.00028928 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00028928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580406 -1.386457 0.517171 2 6 0 -1.311791 -0.582166 -0.297123 3 1 0 -0.162566 -1.039199 1.473244 4 1 0 -0.580883 -2.476902 0.384485 5 1 0 -1.926371 -1.017785 -1.101973 6 6 0 -1.160544 0.832894 -0.292826 7 6 0 -0.271687 1.457643 0.523854 8 1 0 -1.668600 1.394081 -1.094004 9 1 0 -0.047205 2.526269 0.401144 10 1 0 0.054774 1.026020 1.481730 11 6 0 1.420257 -0.818320 -0.253649 12 1 0 1.137747 -1.365248 -1.163932 13 1 0 1.829260 -1.435116 0.559157 14 6 0 1.551983 0.532058 -0.252343 15 1 0 2.084784 1.053499 0.556273 16 1 0 1.390762 1.121678 -1.166045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358265 0.000000 3 H 1.099661 2.159583 0.000000 4 H 1.098488 2.142158 1.851318 0.000000 5 H 2.137561 1.102386 3.121411 2.479701 0.000000 6 C 2.432730 1.423126 2.760379 3.427755 2.160143 7 C 2.860814 2.432415 2.673475 3.949136 3.392497 8 H 3.392851 2.160528 3.844444 4.284106 2.425614 9 H 3.950594 3.427699 3.724952 5.031581 4.283799 10 H 2.674673 2.760087 2.076641 3.725382 3.844163 11 C 2.218016 2.742580 2.352929 2.676317 3.458230 12 H 2.403874 2.713818 2.958348 2.566527 3.084377 13 H 2.410523 3.365552 2.227034 2.631467 4.127745 14 C 2.969838 3.073223 2.895889 3.742794 3.901644 15 H 3.613606 3.865281 3.204809 4.427078 4.809298 16 H 3.606864 3.310877 3.748075 4.386492 3.947756 6 7 8 9 10 6 C 0.000000 7 C 1.359171 0.000000 8 H 1.102242 2.138427 0.000000 9 H 2.142111 1.098822 2.479161 0.000000 10 H 2.159477 1.100182 3.120879 1.851705 0.000000 11 C 3.064079 2.940612 3.891266 3.710589 2.877095 12 H 3.297392 3.578246 3.936288 4.358610 3.726999 13 H 3.848204 3.575372 4.792944 4.386190 3.171299 14 C 2.729459 2.187456 3.438551 2.638432 2.343638 15 H 3.361813 2.391096 4.114279 2.595860 2.231180 16 H 2.712024 2.394237 3.072310 2.548864 2.967276 11 12 13 14 15 11 C 0.000000 12 H 1.098890 0.000000 13 H 1.099260 1.857985 0.000000 14 C 1.356788 2.145311 2.145970 0.000000 15 H 2.145058 3.115497 2.501700 1.099834 0.000000 16 H 2.144046 2.499765 3.115413 1.099317 1.858142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572909 -1.389585 0.517158 2 6 0 -1.308609 -0.589240 -0.297136 3 1 0 -0.156943 -1.040084 1.473231 4 1 0 -0.567521 -2.480017 0.384472 5 1 0 -1.920837 -1.028158 -1.101986 6 6 0 -1.164976 0.826613 -0.292839 7 6 0 -0.279493 1.456135 0.523842 8 1 0 -1.676043 1.385059 -1.094016 9 1 0 -0.060762 2.525952 0.401131 10 1 0 0.049285 1.026274 1.481717 11 6 0 1.424669 -0.810695 -0.253661 12 1 0 1.145105 -1.359135 -1.163945 13 1 0 1.836984 -1.425282 0.559144 14 6 0 1.549130 0.540372 -0.252355 15 1 0 2.079118 1.064671 0.556260 16 1 0 1.384740 1.129117 -1.166058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194275 3.7887504 2.4146080 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 141.9472021899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000054 -0.000069 -0.004563 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107272432375 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0050 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 -0.018310921 -0.005009762 0.006852211 2 6 0.000086885 -0.000134545 0.000085944 3 1 0.000029722 -0.000001663 0.000032164 4 1 0.000000206 0.000010369 -0.000008420 5 1 0.000005564 0.000002102 0.000001788 6 6 0.000141462 -0.000013840 0.000070348 7 6 -0.019251944 0.009733647 0.008101475 8 1 -0.000002058 -0.000008881 0.000008553 9 1 0.000014710 -0.000016158 -0.000003342 10 1 0.000002396 0.000006797 -0.000015236 11 6 0.018147209 0.005179305 -0.007028638 12 1 -0.000012226 0.000011464 0.000026791 13 1 0.000005294 -0.000024256 0.000030411 14 6 0.019242314 -0.009784940 -0.008212720 15 1 -0.000018221 0.000012685 0.000030612 16 1 -0.000080392 0.000037677 0.000028057 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251944 RMS 0.006254062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016473552 RMS 0.002539241 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00832 0.01260 0.02044 0.02197 0.02462 Eigenvalues --- 0.02488 0.02967 0.03164 0.03680 0.04219 Eigenvalues --- 0.04279 0.04551 0.05055 0.05515 0.06091 Eigenvalues --- 0.06576 0.06727 0.07874 0.08515 0.08590 Eigenvalues --- 0.08867 0.10330 0.11980 0.13691 0.13892 Eigenvalues --- 0.15809 0.15837 0.18600 0.29578 0.29889 Eigenvalues --- 0.31573 0.32100 0.33420 0.33436 0.33761 Eigenvalues --- 0.33809 0.33815 0.33852 0.38679 0.48169 Eigenvalues --- 0.49941 0.54741 Eigenvectors required to have negative eigenvalues: R4 R12 D25 D48 D53 1 -0.52897 -0.51639 -0.22711 0.18220 -0.17904 D2 A19 D28 D1 A10 1 0.17839 -0.17358 -0.17231 0.13013 -0.12655 RFO step: Lambda0=1.874863417D-02 Lambda=-3.12960455D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.02663431 RMS(Int)= 0.00114445 Iteration 2 RMS(Cart)= 0.00080806 RMS(Int)= 0.00056739 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00056739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56653 0.00096 0.00000 0.03124 0.03100 2.59754 R2 2.07805 0.00035 0.00000 0.00426 0.00461 2.08265 R3 2.07584 0.00000 0.00000 0.00256 0.00256 2.07840 R4 4.19102 0.01519 0.00000 -0.19782 -0.19789 3.99314 R5 2.08321 0.00000 0.00000 0.00133 0.00133 2.08453 R6 2.68917 0.00129 0.00000 -0.01668 -0.01692 2.67226 R7 4.20850 0.00450 0.00000 -0.00392 -0.00394 4.20457 R8 2.56852 0.00049 0.00000 0.02913 0.02911 2.59764 R9 2.08293 0.00000 0.00000 0.00148 0.00148 2.08442 R10 2.07647 0.00000 0.00000 0.00223 0.00223 2.07870 R11 2.07909 -0.00051 0.00000 -0.00086 -0.00010 2.07899 R12 4.13047 0.01657 0.00000 -0.16110 -0.16093 3.96954 R13 4.42801 0.00430 0.00000 -0.00339 -0.00416 4.42385 R14 4.21581 0.00224 0.00000 0.05285 0.05331 4.26912 R15 2.07660 -0.00003 0.00000 0.00144 0.00144 2.07805 R16 2.07741 -0.00047 0.00000 0.00229 0.00217 2.07958 R17 2.56411 -0.00129 0.00000 0.02380 0.02403 2.58814 R18 2.07851 -0.00116 0.00000 0.00150 0.00136 2.07987 R19 2.07741 0.00002 0.00000 0.00090 0.00090 2.07831 A1 2.13992 0.00023 0.00000 -0.00089 -0.00270 2.13721 A2 2.11199 0.00004 0.00000 -0.00829 -0.00898 2.10301 A3 1.69630 0.00228 0.00000 0.01439 0.01431 1.71061 A4 2.00277 -0.00012 0.00000 -0.01178 -0.01312 1.98965 A5 1.44911 -0.00290 0.00000 0.05783 0.05784 1.50695 A6 1.78535 -0.00020 0.00000 0.01103 0.01135 1.79670 A7 2.09899 -0.00017 0.00000 -0.00319 -0.00299 2.09600 A8 2.12894 0.00049 0.00000 0.00073 0.00006 2.12900 A9 2.04253 -0.00023 0.00000 -0.00133 -0.00117 2.04136 A10 1.49748 0.00317 0.00000 -0.04993 -0.04948 1.44800 A11 2.12761 0.00004 0.00000 -0.00156 -0.00203 2.12557 A12 2.04318 0.00012 0.00000 -0.00023 -0.00020 2.04297 A13 2.09914 -0.00011 0.00000 -0.00286 -0.00285 2.09629 A14 2.11011 -0.00006 0.00000 -0.00563 -0.00650 2.10361 A15 2.13737 0.00050 0.00000 -0.00843 -0.01020 2.12717 A16 1.70857 0.00274 0.00000 0.00427 0.00404 1.71261 A17 2.00216 0.00011 0.00000 -0.01037 -0.01232 1.98983 A18 1.77348 0.00026 0.00000 0.01355 0.01388 1.78736 A19 1.47363 0.00536 0.00000 -0.06069 -0.06056 1.41307 A20 1.49915 0.00108 0.00000 0.03465 0.03494 1.53409 A21 1.50576 -0.00163 0.00000 0.04079 0.04100 1.54676 A22 1.91999 -0.00043 0.00000 0.01321 0.01351 1.93350 A23 2.01403 0.00005 0.00000 -0.00189 -0.00389 2.01014 A24 2.11905 -0.00081 0.00000 -0.00230 -0.00374 2.11531 A25 2.11948 0.00102 0.00000 -0.01905 -0.02020 2.09928 A26 1.44127 0.00211 0.00000 -0.03006 -0.03022 1.41105 A27 1.91852 -0.00119 0.00000 0.01555 0.01577 1.93429 A28 1.51334 -0.00110 0.00000 0.03791 0.03785 1.55119 A29 1.51634 0.00101 0.00000 0.02379 0.02416 1.54050 A30 1.71987 -0.00006 0.00000 0.01572 0.01639 1.73626 A31 1.99136 0.00001 0.00000 0.02521 0.02431 2.01567 A32 2.11694 0.00148 0.00000 -0.02104 -0.02210 2.09484 A33 2.11630 -0.00076 0.00000 0.00323 0.00207 2.11837 A34 2.01298 -0.00036 0.00000 -0.00459 -0.00587 2.00711 D1 -2.86453 -0.00078 0.00000 0.07581 0.07577 -2.78876 D2 0.45294 -0.00136 0.00000 0.10197 0.10196 0.55490 D3 0.00934 -0.00010 0.00000 -0.02240 -0.02229 -0.01295 D4 -2.95638 -0.00069 0.00000 0.00376 0.00390 -2.95247 D5 1.91244 0.00122 0.00000 -0.00205 -0.00194 1.91049 D6 -1.05328 0.00063 0.00000 0.02411 0.02425 -1.02903 D7 -2.03992 0.00006 0.00000 -0.05154 -0.05140 -2.09132 D8 1.35401 -0.00060 0.00000 0.04065 0.04039 1.39439 D9 -0.39759 0.00091 0.00000 0.00222 0.00222 -0.39537 D10 -1.22922 -0.00069 0.00000 -0.02500 -0.02459 -1.25381 D11 3.03251 -0.00081 0.00000 -0.01484 -0.01471 3.01780 D12 0.90014 -0.00120 0.00000 -0.01225 -0.01214 0.88800 D13 2.92247 -0.00056 0.00000 -0.02738 -0.02723 2.89524 D14 0.90102 -0.00068 0.00000 -0.01722 -0.01735 0.88367 D15 -1.23136 -0.00108 0.00000 -0.01463 -0.01477 -1.24613 D16 0.93466 0.00008 0.00000 -0.02553 -0.02553 0.90913 D17 -1.08679 -0.00003 0.00000 -0.01537 -0.01565 -1.10244 D18 3.06402 -0.00043 0.00000 -0.01278 -0.01308 3.05094 D19 0.00396 0.00059 0.00000 -0.00647 -0.00635 -0.00239 D20 2.97159 0.00087 0.00000 -0.03698 -0.03698 2.93461 D21 -2.96715 0.00002 0.00000 0.01908 0.01925 -2.94791 D22 0.00047 0.00030 0.00000 -0.01143 -0.01138 -0.01091 D23 0.89775 0.00131 0.00000 -0.05342 -0.05336 0.84439 D24 2.96405 0.00063 0.00000 -0.00962 -0.00977 2.95428 D25 -0.46755 0.00296 0.00000 -0.11478 -0.11475 -0.58230 D26 1.06771 -0.00152 0.00000 -0.02704 -0.02708 1.04063 D27 0.00189 0.00032 0.00000 0.02159 0.02152 0.02341 D28 2.85348 0.00265 0.00000 -0.08357 -0.08347 2.77001 D29 -1.89445 -0.00184 0.00000 0.00417 0.00421 -1.89024 D30 2.07188 -0.00094 0.00000 0.04465 0.04443 2.11631 D31 -1.34322 0.00123 0.00000 -0.05383 -0.05339 -1.39661 D32 -0.91449 0.00152 0.00000 0.01042 0.01003 -0.90445 D33 -3.04687 0.00055 0.00000 0.01572 0.01536 -3.03151 D34 1.21838 0.00090 0.00000 0.02582 0.02524 1.24361 D35 -3.07700 0.00057 0.00000 0.01082 0.01123 -3.06577 D36 1.07380 -0.00040 0.00000 0.01612 0.01656 1.09036 D37 -0.94414 -0.00004 0.00000 0.02622 0.02643 -0.91771 D38 2.14270 0.00024 0.00000 0.02833 0.02843 2.17114 D39 -0.39790 0.00087 0.00000 -0.00014 0.00044 -0.39746 D40 -1.85813 0.00047 0.00000 -0.05872 -0.05823 -1.91637 D41 1.54335 -0.00050 0.00000 0.03804 0.03817 1.58151 D42 0.00741 -0.00034 0.00000 0.00041 0.00071 0.00812 D43 0.46605 -0.00095 0.00000 0.00711 0.00648 0.47254 D44 1.72758 -0.00184 0.00000 0.04883 0.04822 1.77580 D45 -1.71625 -0.00046 0.00000 -0.04140 -0.04167 -1.75791 D46 1.71169 0.00037 0.00000 0.05165 0.05220 1.76389 D47 2.17034 -0.00025 0.00000 0.05835 0.05797 2.22831 D48 -2.85132 -0.00113 0.00000 0.10007 0.09971 -2.75161 D49 -0.01196 0.00025 0.00000 0.00984 0.00982 -0.00214 D50 -1.70538 0.00154 0.00000 -0.05106 -0.05030 -1.75568 D51 -1.24673 0.00092 0.00000 -0.04436 -0.04453 -1.29126 D52 0.01480 0.00004 0.00000 -0.00264 -0.00279 0.01201 D53 2.85416 0.00142 0.00000 -0.09287 -0.09268 2.76147 Item Value Threshold Converged? Maximum Force 0.016575 0.000450 NO RMS Force 0.002547 0.000300 NO Maximum Displacement 0.108094 0.001800 NO RMS Displacement 0.026628 0.001200 NO Predicted change in Energy= 7.347569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534023 -1.390558 0.501627 2 6 0 -1.301879 -0.576018 -0.296073 3 1 0 -0.164934 -1.072510 1.490174 4 1 0 -0.539909 -2.480680 0.355849 5 1 0 -1.921337 -1.011953 -1.097968 6 6 0 -1.154349 0.830358 -0.292647 7 6 0 -0.235066 1.460019 0.512336 8 1 0 -1.660075 1.389808 -1.097582 9 1 0 -0.012279 2.528590 0.376221 10 1 0 0.029731 1.070668 1.506633 11 6 0 1.362524 -0.824310 -0.238353 12 1 0 1.121498 -1.372730 -1.160514 13 1 0 1.823897 -1.427600 0.558020 14 6 0 1.497103 0.538647 -0.238088 15 1 0 2.078021 1.034548 0.554362 16 1 0 1.370592 1.126670 -1.158834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374557 0.000000 3 H 1.102092 2.174817 0.000000 4 H 1.099842 2.152520 1.846684 0.000000 5 H 2.150973 1.103088 3.128434 2.485777 0.000000 6 C 2.438882 1.414097 2.788960 3.429440 2.151958 7 C 2.866231 2.436609 2.715657 3.955569 3.398122 8 H 3.399397 2.152949 3.872330 4.283446 2.415929 9 H 3.955714 3.428358 3.772549 5.037023 4.284062 10 H 2.717626 2.781099 2.152064 3.776356 3.863667 11 C 2.113078 2.676570 2.320030 2.591503 3.399690 12 H 2.346014 2.693468 2.961620 2.507425 3.064787 13 H 2.358885 3.350394 2.224961 2.595655 4.116046 14 C 2.897323 3.013327 2.888786 3.690327 3.850907 15 H 3.564645 3.839386 3.216565 4.387458 4.786776 16 H 3.566669 3.284145 3.769812 4.353993 3.926094 6 7 8 9 10 6 C 0.000000 7 C 1.374609 0.000000 8 H 1.103025 2.151143 0.000000 9 H 2.153067 1.100003 2.486796 0.000000 10 H 2.167303 1.100154 3.120774 1.845301 0.000000 11 C 3.012561 2.886865 3.844047 3.675558 2.900389 12 H 3.284246 3.558534 3.920807 4.343651 3.778336 13 H 3.833008 3.546795 4.776700 4.365321 3.218733 14 C 2.668008 2.100588 3.380973 2.572058 2.341000 15 H 3.347735 2.352268 4.102255 2.575510 2.259119 16 H 2.685779 2.341382 3.042686 2.496819 2.984252 11 12 13 14 15 11 C 0.000000 12 H 1.099654 0.000000 13 H 1.100469 1.857346 0.000000 14 C 1.369585 2.155298 2.146324 0.000000 15 H 2.143755 3.106562 2.475230 1.100619 0.000000 16 H 2.157238 2.511783 3.110847 1.099795 1.855797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488379 -1.403859 0.509841 2 6 0 -1.289474 -0.610029 -0.275963 3 1 0 -0.112256 -1.075691 1.492411 4 1 0 -0.468272 -2.493864 0.364456 5 1 0 -1.909877 -1.062410 -1.067956 6 6 0 -1.178427 0.799701 -0.275210 7 6 0 -0.263311 1.453517 0.515131 8 1 0 -1.711010 1.345316 -1.072282 9 1 0 -0.070463 2.527414 0.375269 10 1 0 0.027002 1.071824 1.505265 11 6 0 1.381048 -0.789127 -0.259863 12 1 0 1.139941 -1.344225 -1.177998 13 1 0 1.870301 -1.379723 0.529352 14 6 0 1.480226 0.576860 -0.262058 15 1 0 2.060405 1.088182 0.521080 16 1 0 1.324133 1.160794 -1.180865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3190449 3.9655751 2.4754427 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 142.5120426843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000212 -0.008213 -0.010111 Ang= 1.49 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) = 0.113099704317 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 -0.005869884 -0.000015542 0.004787227 2 6 -0.000657152 0.012206976 -0.000907438 3 1 -0.003049938 0.000906219 0.000287607 4 1 -0.000320292 0.000568135 -0.000688822 5 1 0.000011887 -0.000604031 0.001352422 6 6 -0.003059045 -0.012483839 -0.002011404 7 6 -0.006666508 0.002572691 0.004799153 8 1 -0.000080881 0.000455562 0.001426163 9 1 -0.000438328 -0.000385703 -0.000766093 10 1 -0.001194406 -0.000978139 0.001050684 11 6 0.005203086 -0.008864297 -0.003150362 12 1 0.002430210 0.000728470 -0.001516456 13 1 0.002190733 -0.000149472 -0.000612468 14 6 0.007319379 0.007618132 -0.002012254 15 1 0.001952831 -0.000022798 -0.000282584 16 1 0.002228308 -0.001552363 -0.001755376 ------------------------------------------------------------------- Cartesian Forces: Max 0.012483839 RMS 0.003901012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011479041 RMS 0.002092861 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.03831 0.01318 0.02150 0.02209 0.02474 Eigenvalues --- 0.02510 0.02976 0.03230 0.03701 0.04307 Eigenvalues --- 0.04437 0.04588 0.05108 0.05595 0.06108 Eigenvalues --- 0.06563 0.06644 0.07753 0.08394 0.08451 Eigenvalues --- 0.08836 0.10411 0.11994 0.13673 0.13873 Eigenvalues --- 0.15743 0.15779 0.18627 0.29323 0.29856 Eigenvalues --- 0.31574 0.32085 0.33419 0.33435 0.33760 Eigenvalues --- 0.33809 0.33814 0.33852 0.38122 0.48075 Eigenvalues --- 0.49884 0.54659 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D48 D28 1 0.50075 0.49766 0.21908 -0.19188 0.18903 D2 D53 A19 D1 D40 1 -0.18124 0.18106 0.16634 -0.15147 0.14155 RFO step: Lambda0=8.981435793D-04 Lambda=-2.79333972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02322530 RMS(Int)= 0.00045068 Iteration 2 RMS(Cart)= 0.00034881 RMS(Int)= 0.00026458 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00026458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59754 0.00086 0.00000 0.00329 0.00333 2.60087 R2 2.08265 -0.00111 0.00000 -0.00275 -0.00273 2.07992 R3 2.07840 -0.00047 0.00000 -0.00163 -0.00163 2.07677 R4 3.99314 0.00759 0.00000 -0.02572 -0.02573 3.96741 R5 2.08453 -0.00075 0.00000 -0.00303 -0.00303 2.08151 R6 2.67226 -0.01148 0.00000 -0.04684 -0.04679 2.62547 R7 4.20457 0.00405 0.00000 0.06736 0.06733 4.27190 R8 2.59764 0.00194 0.00000 0.00696 0.00697 2.60460 R9 2.08442 -0.00077 0.00000 -0.00314 -0.00314 2.08127 R10 2.07870 -0.00037 0.00000 -0.00129 -0.00129 2.07742 R11 2.07899 -0.00020 0.00000 -0.00101 -0.00100 2.07799 R12 3.96954 0.00774 0.00000 -0.00678 -0.00680 3.96274 R13 4.42385 0.00156 0.00000 0.02725 0.02721 4.45106 R14 4.26912 0.00240 0.00000 0.07143 0.07139 4.34051 R15 2.07805 0.00038 0.00000 0.00194 0.00194 2.07999 R16 2.07958 -0.00079 0.00000 0.00125 0.00134 2.08092 R17 2.58814 0.00673 0.00000 0.02523 0.02518 2.61332 R18 2.07987 -0.00061 0.00000 0.00294 0.00302 2.08288 R19 2.07831 0.00038 0.00000 0.00162 0.00162 2.07993 A1 2.13721 -0.00012 0.00000 -0.00927 -0.01052 2.12670 A2 2.10301 -0.00071 0.00000 -0.01451 -0.01498 2.08802 A3 1.71061 0.00339 0.00000 0.03397 0.03427 1.74488 A4 1.98965 0.00045 0.00000 0.00297 0.00255 1.99221 A5 1.50695 -0.00140 0.00000 0.02618 0.02634 1.53329 A6 1.79670 -0.00110 0.00000 -0.00079 -0.00077 1.79593 A7 2.09600 -0.00101 0.00000 -0.00359 -0.00359 2.09242 A8 2.12900 0.00027 0.00000 -0.00913 -0.00920 2.11980 A9 2.04136 0.00095 0.00000 0.01424 0.01428 2.05564 A10 1.44800 0.00186 0.00000 -0.02134 -0.02131 1.42669 A11 2.12557 0.00020 0.00000 -0.00734 -0.00746 2.11811 A12 2.04297 0.00094 0.00000 0.01229 0.01231 2.05528 A13 2.09629 -0.00093 0.00000 -0.00239 -0.00236 2.09393 A14 2.10361 -0.00077 0.00000 -0.01487 -0.01520 2.08841 A15 2.12717 0.00020 0.00000 -0.00652 -0.00724 2.11993 A16 1.71261 0.00361 0.00000 0.02880 0.02901 1.74163 A17 1.98983 0.00050 0.00000 0.00267 0.00225 1.99208 A18 1.78736 -0.00087 0.00000 0.00287 0.00292 1.79028 A19 1.41307 0.00283 0.00000 -0.01092 -0.01097 1.40210 A20 1.53409 0.00242 0.00000 0.04989 0.05003 1.58411 A21 1.54676 0.00024 0.00000 0.02111 0.02117 1.56793 A22 1.93350 -0.00251 0.00000 -0.01365 -0.01371 1.91978 A23 2.01014 0.00058 0.00000 -0.00016 -0.00148 2.00867 A24 2.11531 -0.00090 0.00000 -0.00667 -0.00699 2.10832 A25 2.09928 0.00037 0.00000 -0.01300 -0.01312 2.08615 A26 1.41105 0.00013 0.00000 -0.01735 -0.01733 1.39373 A27 1.93429 -0.00318 0.00000 -0.01085 -0.01098 1.92331 A28 1.55119 0.00058 0.00000 0.02486 0.02492 1.57610 A29 1.54050 0.00284 0.00000 0.03275 0.03291 1.57341 A30 1.73626 -0.00217 0.00000 -0.00511 -0.00511 1.73115 A31 2.01567 0.00251 0.00000 0.02823 0.02831 2.04397 A32 2.09484 0.00120 0.00000 -0.00553 -0.00558 2.08927 A33 2.11837 -0.00144 0.00000 -0.00890 -0.00913 2.10924 A34 2.00711 0.00025 0.00000 -0.00246 -0.00333 2.00378 D1 -2.78876 0.00093 0.00000 0.06626 0.06598 -2.72278 D2 0.55490 -0.00039 0.00000 0.05560 0.05536 0.61027 D3 -0.01295 -0.00025 0.00000 -0.00209 -0.00187 -0.01482 D4 -2.95247 -0.00156 0.00000 -0.01275 -0.01248 -2.96495 D5 1.91049 0.00046 0.00000 0.01470 0.01463 1.92513 D6 -1.02903 -0.00086 0.00000 0.00404 0.00402 -1.02501 D7 -2.09132 -0.00233 0.00000 -0.05195 -0.05181 -2.14313 D8 1.39439 -0.00100 0.00000 0.01553 0.01583 1.41022 D9 -0.39537 0.00081 0.00000 0.00473 0.00478 -0.39059 D10 -1.25381 -0.00025 0.00000 -0.00792 -0.00744 -1.26125 D11 3.01780 -0.00071 0.00000 -0.00447 -0.00453 3.01327 D12 0.88800 -0.00069 0.00000 0.00342 0.00361 0.89162 D13 2.89524 0.00000 0.00000 -0.00230 -0.00221 2.89303 D14 0.88367 -0.00045 0.00000 0.00114 0.00069 0.88436 D15 -1.24613 -0.00044 0.00000 0.00903 0.00884 -1.23729 D16 0.90913 -0.00011 0.00000 -0.01117 -0.01082 0.89831 D17 -1.10244 -0.00057 0.00000 -0.00772 -0.00791 -1.11036 D18 3.05094 -0.00055 0.00000 0.00017 0.00023 3.05118 D19 -0.00239 0.00035 0.00000 -0.00490 -0.00499 -0.00737 D20 2.93461 0.00142 0.00000 0.00904 0.00903 2.94364 D21 -2.94791 -0.00072 0.00000 -0.01339 -0.01349 -2.96140 D22 -0.01091 0.00035 0.00000 0.00056 0.00053 -0.01038 D23 0.84439 0.00026 0.00000 -0.01566 -0.01590 0.82849 D24 2.95428 0.00169 0.00000 0.01150 0.01126 2.96555 D25 -0.58230 0.00158 0.00000 -0.04461 -0.04452 -0.62682 D26 1.04063 0.00058 0.00000 -0.00610 -0.00609 1.03454 D27 0.02341 0.00038 0.00000 -0.00452 -0.00472 0.01869 D28 2.77001 0.00026 0.00000 -0.06063 -0.06050 2.70951 D29 -1.89024 -0.00074 0.00000 -0.02212 -0.02208 -1.91232 D30 2.11631 0.00186 0.00000 0.03769 0.03760 2.15391 D31 -1.39661 0.00149 0.00000 -0.01860 -0.01886 -1.41547 D32 -0.90445 0.00131 0.00000 0.00983 0.00986 -0.89459 D33 -3.03151 0.00042 0.00000 0.00735 0.00754 -3.02397 D34 1.24361 0.00030 0.00000 0.01205 0.01180 1.25541 D35 -3.06577 0.00110 0.00000 0.01448 0.01449 -3.05128 D36 1.09036 0.00022 0.00000 0.01200 0.01217 1.10253 D37 -0.91771 0.00009 0.00000 0.01670 0.01644 -0.90127 D38 2.17114 0.00070 0.00000 0.01581 0.01610 2.18724 D39 -0.39746 0.00083 0.00000 0.00501 0.00515 -0.39231 D40 -1.91637 -0.00193 0.00000 -0.06014 -0.06010 -1.97647 D41 1.58151 -0.00189 0.00000 -0.00083 -0.00091 1.58060 D42 0.00812 -0.00022 0.00000 -0.00719 -0.00713 0.00099 D43 0.47254 -0.00044 0.00000 -0.00932 -0.00927 0.46326 D44 1.77580 -0.00100 0.00000 0.01413 0.01411 1.78991 D45 -1.75791 -0.00090 0.00000 -0.03692 -0.03677 -1.79468 D46 1.76389 0.00068 0.00000 0.04352 0.04347 1.80736 D47 2.22831 0.00047 0.00000 0.04139 0.04132 2.26963 D48 -2.75161 -0.00009 0.00000 0.06484 0.06470 -2.68691 D49 -0.00214 0.00001 0.00000 0.01379 0.01382 0.01168 D50 -1.75568 0.00096 0.00000 -0.01818 -0.01814 -1.77382 D51 -1.29126 0.00075 0.00000 -0.02031 -0.02028 -1.31154 D52 0.01201 0.00019 0.00000 0.00314 0.00310 0.01511 D53 2.76147 0.00029 0.00000 -0.04791 -0.04778 2.71369 Item Value Threshold Converged? Maximum Force 0.011479 0.000450 NO RMS Force 0.002093 0.000300 NO Maximum Displacement 0.107026 0.001800 NO RMS Displacement 0.023279 0.001200 NO Predicted change in Energy=-9.859227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525375 -1.367939 0.490639 2 6 0 -1.317968 -0.561956 -0.294503 3 1 0 -0.184569 -1.052531 1.488532 4 1 0 -0.546410 -2.457192 0.346286 5 1 0 -1.957445 -1.010251 -1.071273 6 6 0 -1.173654 0.819866 -0.292585 7 6 0 -0.235623 1.441961 0.502899 8 1 0 -1.698524 1.391516 -1.074075 9 1 0 -0.028764 2.512687 0.364105 10 1 0 0.008217 1.063200 1.506026 11 6 0 1.370006 -0.835074 -0.238287 12 1 0 1.178134 -1.378009 -1.176320 13 1 0 1.840715 -1.431693 0.558623 14 6 0 1.509303 0.540789 -0.232287 15 1 0 2.101206 1.026407 0.560621 16 1 0 1.420266 1.121168 -1.163236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376321 0.000000 3 H 1.100647 2.168979 0.000000 4 H 1.098978 2.144255 1.846274 0.000000 5 H 2.149031 1.101486 3.114078 2.468630 0.000000 6 C 2.412508 1.389339 2.767045 3.397161 2.137758 7 C 2.824827 2.413090 2.682642 3.914653 3.384676 8 H 3.382188 2.137430 3.851283 4.261143 2.415684 9 H 3.914319 3.398417 3.741575 4.996796 4.265115 10 H 2.688154 2.764381 2.124568 3.747768 3.847791 11 C 2.099464 2.702398 2.333644 2.577914 3.434601 12 H 2.383442 2.770211 3.010703 2.541066 3.158819 13 H 2.367925 3.385490 2.260590 2.606741 4.154539 14 C 2.881975 3.035354 2.892937 3.680841 3.889468 15 H 3.554817 3.865861 3.226107 4.380785 4.825319 16 H 3.566017 3.329494 3.785807 4.353290 3.995039 6 7 8 9 10 6 C 0.000000 7 C 1.378296 0.000000 8 H 1.101362 2.151620 0.000000 9 H 2.146546 1.099322 2.472546 0.000000 10 H 2.165879 1.099627 3.110896 1.845633 0.000000 11 C 3.035125 2.883105 3.882283 3.677898 2.915569 12 H 3.338046 3.573614 3.994481 4.355115 3.810930 13 H 3.857525 3.545726 4.812736 4.369316 3.237301 14 C 2.698107 2.096993 3.423813 2.570937 2.355399 15 H 3.390476 2.374192 4.152527 2.604691 2.296899 16 H 2.752679 2.370841 3.131755 2.523645 3.020298 11 12 13 14 15 11 C 0.000000 12 H 1.100682 0.000000 13 H 1.101175 1.857936 0.000000 14 C 1.382909 2.163945 2.150827 0.000000 15 H 2.153606 3.106485 2.471866 1.102215 0.000000 16 H 2.164472 2.510913 3.107842 1.100652 1.855894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380485 -1.410744 0.502227 2 6 0 -1.258665 -0.688592 -0.273373 3 1 0 -0.058052 -1.059990 1.494412 4 1 0 -0.297436 -2.497404 0.360717 5 1 0 -1.862293 -1.199836 -1.039881 6 6 0 -1.249498 0.700712 -0.276725 7 6 0 -0.365414 1.414042 0.503824 8 1 0 -1.838396 1.215700 -1.051956 9 1 0 -0.265699 2.499291 0.359603 10 1 0 -0.071851 1.064511 1.504239 11 6 0 1.443652 -0.698736 -0.254953 12 1 0 1.292412 -1.261228 -1.188885 13 1 0 1.981298 -1.243786 0.536530 14 6 0 1.448464 0.684164 -0.254137 15 1 0 2.001342 1.227987 0.529100 16 1 0 1.290344 1.249682 -1.185062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4034964 3.9027834 2.4689219 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 142.4775155477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 0.000957 0.000893 -0.035634 Ang= 4.09 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) = 0.111969988523 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006959593 -0.006109071 0.005726480 2 6 -0.005833251 0.000039514 -0.005974456 3 1 -0.001828893 0.000782021 0.001292812 4 1 0.000812137 -0.000657133 -0.000430652 5 1 -0.000836857 -0.001458698 -0.000014308 6 6 -0.004350495 0.001987606 -0.005112532 7 6 0.006103208 0.004151940 0.004329596 8 1 -0.000572974 0.001718938 0.000162842 9 1 0.000838613 0.000255303 -0.000487965 10 1 -0.000533086 -0.000926296 0.001338794 11 6 -0.003270655 -0.005799089 0.000614455 12 1 0.001104185 0.001383090 -0.000105634 13 1 0.001624501 -0.000101621 -0.000887491 14 6 -0.002132551 0.007333666 0.001074231 15 1 0.000509881 -0.000756036 -0.000845154 16 1 0.001406642 -0.001844135 -0.000681017 ------------------------------------------------------------------- Cartesian Forces: Max 0.007333666 RMS 0.003047068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010111296 RMS 0.001636027 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.05778 0.01298 0.02177 0.02179 0.02372 Eigenvalues --- 0.02527 0.02983 0.03360 0.03658 0.04242 Eigenvalues --- 0.04494 0.04748 0.05248 0.05719 0.06192 Eigenvalues --- 0.06585 0.06638 0.07678 0.08268 0.08422 Eigenvalues --- 0.08756 0.10361 0.11880 0.13666 0.14025 Eigenvalues --- 0.15765 0.15779 0.18666 0.29275 0.29959 Eigenvalues --- 0.31580 0.32093 0.33425 0.33449 0.33763 Eigenvalues --- 0.33812 0.33817 0.33856 0.39498 0.47936 Eigenvalues --- 0.49985 0.54483 Eigenvectors required to have negative eigenvalues: R4 R12 D48 D25 D28 1 0.46800 0.45280 -0.21259 0.21189 0.20436 D53 D2 D1 D40 A19 1 0.19950 -0.19087 -0.17790 0.16144 0.15988 RFO step: Lambda0=3.921941174D-04 Lambda=-7.33957453D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00966588 RMS(Int)= 0.00006728 Iteration 2 RMS(Cart)= 0.00004637 RMS(Int)= 0.00004310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60087 0.01011 0.00000 0.00822 0.00821 2.60908 R2 2.07992 0.00064 0.00000 0.00095 0.00097 2.08089 R3 2.07677 0.00069 0.00000 0.00130 0.00130 2.07806 R4 3.96741 -0.00039 0.00000 0.04821 0.04820 4.01561 R5 2.08151 0.00109 0.00000 0.00287 0.00287 2.08437 R6 2.62547 0.00709 0.00000 0.02804 0.02804 2.65351 R7 4.27190 0.00064 0.00000 0.02552 0.02550 4.29740 R8 2.60460 0.00824 0.00000 0.00529 0.00531 2.60991 R9 2.08127 0.00105 0.00000 0.00266 0.00266 2.08394 R10 2.07742 0.00047 0.00000 0.00071 0.00071 2.07813 R11 2.07799 0.00104 0.00000 0.00219 0.00226 2.08026 R12 3.96274 -0.00040 0.00000 0.05761 0.05765 4.02039 R13 4.45106 -0.00003 0.00000 0.01248 0.01241 4.46346 R14 4.34051 0.00018 0.00000 0.00518 0.00520 4.34571 R15 2.07999 -0.00078 0.00000 -0.00247 -0.00247 2.07752 R16 2.08092 0.00015 0.00000 -0.00042 -0.00041 2.08051 R17 2.61332 0.00489 0.00000 -0.00425 -0.00425 2.60907 R18 2.08288 -0.00061 0.00000 -0.00239 -0.00242 2.08047 R19 2.07993 -0.00051 0.00000 -0.00193 -0.00193 2.07801 A1 2.12670 -0.00019 0.00000 -0.00247 -0.00255 2.12415 A2 2.08802 0.00005 0.00000 0.00608 0.00603 2.09405 A3 1.74488 -0.00046 0.00000 -0.00437 -0.00438 1.74050 A4 1.99221 0.00017 0.00000 0.00451 0.00443 1.99663 A5 1.53329 0.00049 0.00000 -0.00793 -0.00793 1.52536 A6 1.79593 -0.00006 0.00000 -0.00804 -0.00802 1.78791 A7 2.09242 -0.00059 0.00000 -0.00363 -0.00367 2.08875 A8 2.11980 -0.00094 0.00000 -0.00011 -0.00012 2.11967 A9 2.05564 0.00147 0.00000 0.00589 0.00586 2.06149 A10 1.42669 -0.00068 0.00000 0.00426 0.00426 1.43095 A11 2.11811 -0.00082 0.00000 0.00076 0.00076 2.11887 A12 2.05528 0.00158 0.00000 0.00624 0.00619 2.06147 A13 2.09393 -0.00083 0.00000 -0.00421 -0.00427 2.08965 A14 2.08841 -0.00018 0.00000 0.00603 0.00594 2.09434 A15 2.11993 -0.00042 0.00000 0.00079 0.00058 2.12052 A16 1.74163 -0.00014 0.00000 -0.00415 -0.00418 1.73745 A17 1.99208 0.00069 0.00000 0.00602 0.00581 1.99789 A18 1.79028 0.00001 0.00000 -0.00518 -0.00514 1.78514 A19 1.40210 -0.00048 0.00000 0.01637 0.01639 1.41849 A20 1.58411 0.00016 0.00000 -0.00228 -0.00226 1.58185 A21 1.56793 -0.00015 0.00000 -0.00604 -0.00604 1.56189 A22 1.91978 0.00105 0.00000 0.00224 0.00223 1.92201 A23 2.00867 0.00044 0.00000 0.00312 0.00310 2.01177 A24 2.10832 -0.00043 0.00000 -0.00583 -0.00584 2.10249 A25 2.08615 -0.00044 0.00000 0.00539 0.00540 2.09155 A26 1.39373 0.00012 0.00000 0.00284 0.00283 1.39656 A27 1.92331 0.00114 0.00000 -0.00106 -0.00107 1.92224 A28 1.57610 0.00009 0.00000 -0.00663 -0.00664 1.56946 A29 1.57341 0.00044 0.00000 -0.00120 -0.00117 1.57224 A30 1.73115 0.00035 0.00000 -0.00265 -0.00261 1.72855 A31 2.04397 0.00087 0.00000 -0.00073 -0.00082 2.04316 A32 2.08927 -0.00092 0.00000 0.00498 0.00497 2.09423 A33 2.10924 -0.00054 0.00000 -0.00550 -0.00553 2.10371 A34 2.00378 0.00082 0.00000 0.00456 0.00455 2.00833 D1 -2.72278 0.00064 0.00000 -0.00374 -0.00375 -2.72653 D2 0.61027 0.00085 0.00000 -0.01761 -0.01760 0.59267 D3 -0.01482 0.00075 0.00000 0.01934 0.01935 0.00454 D4 -2.96495 0.00095 0.00000 0.00548 0.00550 -2.95945 D5 1.92513 0.00039 0.00000 0.00905 0.00902 1.93415 D6 -1.02501 0.00059 0.00000 -0.00481 -0.00483 -1.02984 D7 -2.14313 0.00014 0.00000 0.00959 0.00958 -2.13354 D8 1.41022 0.00007 0.00000 -0.01281 -0.01282 1.39740 D9 -0.39059 -0.00011 0.00000 -0.00071 -0.00068 -0.39127 D10 -1.26125 0.00060 0.00000 0.00919 0.00920 -1.25205 D11 3.01327 0.00016 0.00000 0.00616 0.00615 3.01943 D12 0.89162 0.00047 0.00000 0.00238 0.00237 0.89399 D13 2.89303 0.00073 0.00000 0.01345 0.01346 2.90649 D14 0.88436 0.00029 0.00000 0.01041 0.01042 0.89478 D15 -1.23729 0.00060 0.00000 0.00663 0.00663 -1.23066 D16 0.89831 0.00045 0.00000 0.01117 0.01117 0.90948 D17 -1.11036 0.00001 0.00000 0.00814 0.00813 -1.10222 D18 3.05118 0.00032 0.00000 0.00436 0.00435 3.05552 D19 -0.00737 0.00017 0.00000 0.00249 0.00249 -0.00488 D20 2.94364 -0.00028 0.00000 0.01865 0.01872 2.96236 D21 -2.96140 0.00058 0.00000 -0.01010 -0.01016 -2.97155 D22 -0.01038 0.00013 0.00000 0.00605 0.00607 -0.00431 D23 0.82849 0.00009 0.00000 0.01447 0.01448 0.84297 D24 2.96555 -0.00092 0.00000 -0.00643 -0.00645 2.95909 D25 -0.62682 -0.00048 0.00000 0.02817 0.02816 -0.59866 D26 1.03454 -0.00076 0.00000 0.00026 0.00029 1.03482 D27 0.01869 -0.00072 0.00000 -0.02408 -0.02407 -0.00538 D28 2.70951 -0.00028 0.00000 0.01053 0.01054 2.72005 D29 -1.91232 -0.00056 0.00000 -0.01739 -0.01733 -1.92965 D30 2.15391 -0.00016 0.00000 -0.01769 -0.01765 2.13626 D31 -1.41547 0.00006 0.00000 0.01525 0.01531 -1.40016 D32 -0.89459 -0.00085 0.00000 -0.00145 -0.00149 -0.89609 D33 -3.02397 -0.00015 0.00000 -0.00374 -0.00377 -3.02774 D34 1.25541 -0.00097 0.00000 -0.00825 -0.00830 1.24711 D35 -3.05128 -0.00061 0.00000 -0.00457 -0.00453 -3.05581 D36 1.10253 0.00009 0.00000 -0.00685 -0.00681 1.09572 D37 -0.90127 -0.00073 0.00000 -0.01137 -0.01134 -0.91261 D38 2.18724 -0.00061 0.00000 -0.00959 -0.00956 2.17768 D39 -0.39231 -0.00016 0.00000 -0.00091 -0.00088 -0.39319 D40 -1.97647 -0.00027 0.00000 0.00442 0.00446 -1.97201 D41 1.58060 0.00087 0.00000 -0.00071 -0.00071 1.57989 D42 0.00099 -0.00003 0.00000 -0.00036 -0.00032 0.00067 D43 0.46326 0.00003 0.00000 -0.00249 -0.00253 0.46073 D44 1.78991 0.00038 0.00000 -0.00688 -0.00689 1.78302 D45 -1.79468 -0.00110 0.00000 0.00475 0.00473 -1.78996 D46 1.80736 0.00069 0.00000 -0.00470 -0.00465 1.80270 D47 2.26963 0.00074 0.00000 -0.00684 -0.00687 2.26276 D48 -2.68691 0.00109 0.00000 -0.01123 -0.01123 -2.69813 D49 0.01168 -0.00039 0.00000 0.00040 0.00039 0.01208 D50 -1.77382 -0.00031 0.00000 0.00309 0.00313 -1.77069 D51 -1.31154 -0.00026 0.00000 0.00096 0.00092 -1.31063 D52 0.01511 0.00009 0.00000 -0.00344 -0.00345 0.01166 D53 2.71369 -0.00138 0.00000 0.00819 0.00818 2.72187 Item Value Threshold Converged? Maximum Force 0.010111 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 0.030576 0.001800 NO RMS Displacement 0.009661 0.001200 NO Predicted change in Energy=-1.722502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535926 -1.375853 0.495004 2 6 0 -1.325159 -0.568227 -0.299409 3 1 0 -0.191790 -1.050896 1.489250 4 1 0 -0.546103 -2.466099 0.351760 5 1 0 -1.966837 -1.022614 -1.072970 6 6 0 -1.180857 0.828513 -0.296036 7 6 0 -0.246833 1.453530 0.506710 8 1 0 -1.712284 1.407696 -1.069493 9 1 0 -0.032048 2.523321 0.369778 10 1 0 0.011257 1.060373 1.502016 11 6 0 1.383642 -0.835618 -0.239095 12 1 0 1.189053 -1.372739 -1.178384 13 1 0 1.846971 -1.436583 0.558573 14 6 0 1.524731 0.537805 -0.234414 15 1 0 2.108686 1.028322 0.559593 16 1 0 1.433011 1.112018 -1.167720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380666 0.000000 3 H 1.101159 2.171818 0.000000 4 H 1.099663 2.152410 1.849924 0.000000 5 H 2.151935 1.103003 3.117140 2.476285 0.000000 6 C 2.429179 1.404179 2.774469 3.417166 2.155937 7 C 2.844138 2.429016 2.690830 3.934090 3.403689 8 H 3.402883 2.155729 3.860537 4.287917 2.443608 9 H 3.933591 3.417253 3.748836 5.015864 4.289358 10 H 2.692337 2.771908 2.121049 3.750965 3.857751 11 C 2.124970 2.722635 2.348512 2.594513 3.457749 12 H 2.403287 2.782283 3.021023 2.558816 3.177002 13 H 2.384518 3.398909 2.274085 2.613327 4.168744 14 C 2.905244 3.057679 2.905415 3.695320 3.915243 15 H 3.574661 3.883058 3.237221 4.393413 4.845770 16 H 3.582019 3.344351 3.791789 4.362182 4.015544 6 7 8 9 10 6 C 0.000000 7 C 1.381104 0.000000 8 H 1.102771 2.152688 0.000000 9 H 2.153008 1.099698 2.477764 0.000000 10 H 2.169766 1.100825 3.115107 1.850421 0.000000 11 C 3.057651 2.907727 3.912388 3.695589 2.917137 12 H 3.352689 3.590140 4.020004 4.366598 3.806807 13 H 3.876694 3.569238 4.838266 4.387163 3.239555 14 C 2.721859 2.127500 3.454322 2.594395 2.361964 15 H 3.404866 2.394174 4.171050 2.617975 2.299652 16 H 2.769930 2.396293 3.160689 2.549916 3.025151 11 12 13 14 15 11 C 0.000000 12 H 1.099376 0.000000 13 H 1.100957 1.858480 0.000000 14 C 1.380658 2.157298 2.151946 0.000000 15 H 2.153569 3.103447 2.478760 1.100935 0.000000 16 H 2.158255 2.496727 3.105932 1.099633 1.856650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375764 -1.423805 0.506183 2 6 0 -1.256733 -0.708644 -0.280378 3 1 0 -0.056649 -1.060044 1.495322 4 1 0 -0.270384 -2.509355 0.365705 5 1 0 -1.855079 -1.232242 -1.044866 6 6 0 -1.263407 0.695518 -0.282153 7 6 0 -0.392425 1.420284 0.507500 8 1 0 -1.863271 1.211346 -1.050390 9 1 0 -0.295562 2.506446 0.365349 10 1 0 -0.081631 1.060851 1.500492 11 6 0 1.465643 -0.683127 -0.252841 12 1 0 1.318666 -1.241545 -1.188360 13 1 0 2.000441 -1.227841 0.540497 14 6 0 1.458298 0.697511 -0.253212 15 1 0 1.995620 1.250902 0.532346 16 1 0 1.294175 1.255061 -1.186697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3585879 3.8419926 2.4346588 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 142.0317761138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000009 0.001502 -0.005149 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111725862334 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 -0.004501489 0.000847049 0.000629680 2 6 0.001902081 0.003053870 0.000992299 3 1 -0.000773352 0.000624721 -0.000197005 4 1 0.000443888 0.000547843 -0.000458865 5 1 0.000683425 0.000366924 0.000501925 6 6 0.001531707 -0.003289227 0.001377858 7 6 -0.005011288 -0.000044137 0.000267752 8 1 0.000541795 -0.000406893 0.000446669 9 1 0.000333865 -0.000694020 -0.000425420 10 1 -0.000085694 -0.000598568 -0.000323392 11 6 0.003314129 0.001676681 -0.000904257 12 1 -0.000436850 0.000354913 0.000034716 13 1 0.000170941 -0.000005931 -0.000502105 14 6 0.002456401 -0.001670517 -0.001183815 15 1 -0.000559563 -0.000157432 -0.000081466 16 1 -0.000009996 -0.000605276 -0.000174574 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011288 RMS 0.001487637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004983237 RMS 0.000814976 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08348 0.01280 0.01800 0.02181 0.02382 Eigenvalues --- 0.02521 0.02952 0.03170 0.03501 0.04017 Eigenvalues --- 0.04449 0.04750 0.05266 0.05696 0.06205 Eigenvalues --- 0.06390 0.06681 0.07658 0.08311 0.08457 Eigenvalues --- 0.08745 0.10286 0.11757 0.13638 0.13999 Eigenvalues --- 0.15785 0.15812 0.18645 0.29399 0.29980 Eigenvalues --- 0.31569 0.32089 0.33427 0.33496 0.33760 Eigenvalues --- 0.33806 0.33823 0.33873 0.41240 0.48013 Eigenvalues --- 0.49997 0.58234 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D2 D48 1 0.52134 0.49736 0.22696 -0.17518 -0.17317 D28 A19 D53 R17 D30 1 0.16632 0.16252 0.15626 -0.12719 -0.12569 RFO step: Lambda0=1.826414788D-04 Lambda=-2.25221861D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637094 RMS(Int)= 0.00004075 Iteration 2 RMS(Cart)= 0.00003238 RMS(Int)= 0.00002661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60908 -0.00299 0.00000 0.00191 0.00191 2.61099 R2 2.08089 -0.00047 0.00000 -0.00078 -0.00077 2.08012 R3 2.07806 -0.00049 0.00000 -0.00099 -0.00099 2.07707 R4 4.01561 0.00173 0.00000 -0.01874 -0.01874 3.99687 R5 2.08437 -0.00090 0.00000 -0.00235 -0.00235 2.08203 R6 2.65351 -0.00498 0.00000 -0.01596 -0.01595 2.63756 R7 4.29740 0.00125 0.00000 0.03562 0.03561 4.33300 R8 2.60991 -0.00333 0.00000 0.00037 0.00039 2.61030 R9 2.08394 -0.00079 0.00000 -0.00197 -0.00197 2.08196 R10 2.07813 -0.00056 0.00000 -0.00137 -0.00137 2.07676 R11 2.08026 -0.00039 0.00000 -0.00058 -0.00055 2.07971 R12 4.02039 0.00159 0.00000 -0.02007 -0.02007 4.00032 R13 4.46346 0.00050 0.00000 0.00505 0.00504 4.46850 R14 4.34571 0.00039 0.00000 0.02400 0.02399 4.36970 R15 2.07752 -0.00013 0.00000 -0.00073 -0.00073 2.07679 R16 2.08051 -0.00053 0.00000 -0.00084 -0.00083 2.07968 R17 2.60907 -0.00253 0.00000 0.00252 0.00252 2.61158 R18 2.08047 -0.00066 0.00000 -0.00117 -0.00117 2.07930 R19 2.07801 -0.00017 0.00000 -0.00064 -0.00064 2.07736 A1 2.12415 -0.00014 0.00000 -0.00492 -0.00500 2.11915 A2 2.09405 0.00006 0.00000 -0.00225 -0.00226 2.09180 A3 1.74050 0.00023 0.00000 0.00211 0.00213 1.74263 A4 1.99663 0.00022 0.00000 0.00363 0.00366 2.00029 A5 1.52536 -0.00005 0.00000 0.01464 0.01468 1.54004 A6 1.78791 -0.00058 0.00000 -0.00737 -0.00740 1.78051 A7 2.08875 -0.00012 0.00000 -0.00073 -0.00072 2.08803 A8 2.11967 0.00024 0.00000 -0.00426 -0.00428 2.11540 A9 2.06149 -0.00008 0.00000 0.00527 0.00528 2.06678 A10 1.43095 0.00012 0.00000 -0.01536 -0.01534 1.41561 A11 2.11887 0.00037 0.00000 -0.00372 -0.00372 2.11515 A12 2.06147 -0.00007 0.00000 0.00547 0.00547 2.06694 A13 2.08965 -0.00027 0.00000 -0.00161 -0.00161 2.08805 A14 2.09434 -0.00004 0.00000 -0.00271 -0.00272 2.09162 A15 2.12052 -0.00003 0.00000 -0.00324 -0.00329 2.11723 A16 1.73745 0.00037 0.00000 0.00210 0.00211 1.73956 A17 1.99789 0.00029 0.00000 0.00328 0.00330 2.00119 A18 1.78514 -0.00055 0.00000 -0.00729 -0.00732 1.77782 A19 1.41849 0.00038 0.00000 -0.01270 -0.01269 1.40580 A20 1.58185 0.00031 0.00000 0.01237 0.01239 1.59425 A21 1.56189 -0.00006 0.00000 0.00984 0.00984 1.57173 A22 1.92201 -0.00065 0.00000 -0.00413 -0.00415 1.91787 A23 2.01177 0.00010 0.00000 0.00112 0.00097 2.01274 A24 2.10249 -0.00019 0.00000 -0.00599 -0.00602 2.09647 A25 2.09155 0.00028 0.00000 -0.00215 -0.00214 2.08941 A26 1.39656 0.00014 0.00000 -0.01043 -0.01044 1.38612 A27 1.92224 -0.00082 0.00000 -0.00163 -0.00165 1.92060 A28 1.56946 -0.00008 0.00000 0.00783 0.00784 1.57730 A29 1.57224 0.00055 0.00000 0.01124 0.01128 1.58352 A30 1.72855 -0.00064 0.00000 -0.00372 -0.00371 1.72484 A31 2.04316 0.00042 0.00000 0.01164 0.01163 2.05478 A32 2.09423 0.00027 0.00000 -0.00318 -0.00319 2.09104 A33 2.10371 -0.00033 0.00000 -0.00625 -0.00629 2.09742 A34 2.00833 0.00024 0.00000 0.00275 0.00264 2.01097 D1 -2.72653 -0.00026 0.00000 0.01496 0.01495 -2.71158 D2 0.59267 -0.00052 0.00000 0.01251 0.01250 0.60516 D3 0.00454 0.00021 0.00000 0.00564 0.00564 0.01018 D4 -2.95945 -0.00005 0.00000 0.00318 0.00319 -2.95626 D5 1.93415 -0.00032 0.00000 -0.00282 -0.00283 1.93131 D6 -1.02984 -0.00057 0.00000 -0.00528 -0.00528 -1.03513 D7 -2.13354 -0.00002 0.00000 -0.01128 -0.01125 -2.14480 D8 1.39740 -0.00044 0.00000 -0.00128 -0.00124 1.39617 D9 -0.39127 0.00021 0.00000 -0.00004 -0.00005 -0.39132 D10 -1.25205 0.00002 0.00000 0.00693 0.00697 -1.24508 D11 3.01943 -0.00008 0.00000 0.00579 0.00578 3.02520 D12 0.89399 -0.00022 0.00000 0.00483 0.00483 0.89882 D13 2.90649 0.00015 0.00000 0.00928 0.00929 2.91578 D14 0.89478 0.00005 0.00000 0.00814 0.00810 0.90288 D15 -1.23066 -0.00008 0.00000 0.00718 0.00715 -1.22350 D16 0.90948 -0.00003 0.00000 0.00268 0.00273 0.91221 D17 -1.10222 -0.00014 0.00000 0.00154 0.00153 -1.10069 D18 3.05552 -0.00027 0.00000 0.00058 0.00059 3.05611 D19 -0.00488 0.00015 0.00000 0.00119 0.00118 -0.00370 D20 2.96236 0.00033 0.00000 0.00200 0.00200 2.96435 D21 -2.97155 -0.00010 0.00000 -0.00065 -0.00066 -2.97222 D22 -0.00431 0.00008 0.00000 0.00016 0.00015 -0.00416 D23 0.84297 0.00016 0.00000 -0.00188 -0.00192 0.84105 D24 2.95909 0.00006 0.00000 -0.00526 -0.00527 2.95383 D25 -0.59866 0.00075 0.00000 -0.01203 -0.01203 -0.61069 D26 1.03482 0.00050 0.00000 0.00328 0.00328 1.03811 D27 -0.00538 -0.00014 0.00000 -0.00677 -0.00678 -0.01216 D28 2.72005 0.00055 0.00000 -0.01354 -0.01355 2.70651 D29 -1.92965 0.00030 0.00000 0.00177 0.00177 -1.92788 D30 2.13626 0.00001 0.00000 0.00991 0.00990 2.14616 D31 -1.40016 0.00059 0.00000 0.00225 0.00222 -1.39795 D32 -0.89609 0.00012 0.00000 -0.00500 -0.00500 -0.90109 D33 -3.02774 0.00004 0.00000 -0.00454 -0.00454 -3.03228 D34 1.24711 -0.00020 0.00000 -0.00729 -0.00732 1.23979 D35 -3.05581 0.00022 0.00000 -0.00032 -0.00032 -3.05613 D36 1.09572 0.00014 0.00000 0.00014 0.00014 1.09586 D37 -0.91261 -0.00010 0.00000 -0.00261 -0.00264 -0.91525 D38 2.17768 -0.00002 0.00000 -0.00208 -0.00203 2.17565 D39 -0.39319 0.00021 0.00000 -0.00015 -0.00011 -0.39331 D40 -1.97201 -0.00011 0.00000 -0.01847 -0.01848 -1.99049 D41 1.57989 -0.00053 0.00000 0.00059 0.00060 1.58049 D42 0.00067 0.00005 0.00000 0.00020 0.00021 0.00088 D43 0.46073 -0.00015 0.00000 -0.00165 -0.00167 0.45907 D44 1.78302 -0.00046 0.00000 0.00737 0.00736 1.79038 D45 -1.78996 0.00007 0.00000 -0.00975 -0.00974 -1.79969 D46 1.80270 -0.00011 0.00000 0.00996 0.00996 1.81267 D47 2.26276 -0.00030 0.00000 0.00812 0.00809 2.27085 D48 -2.69813 -0.00061 0.00000 0.01713 0.01712 -2.68102 D49 0.01208 -0.00008 0.00000 0.00001 0.00002 0.01209 D50 -1.77069 0.00041 0.00000 -0.00835 -0.00833 -1.77902 D51 -1.31063 0.00022 0.00000 -0.01019 -0.01021 -1.32083 D52 0.01166 -0.00009 0.00000 -0.00118 -0.00118 0.01048 D53 2.72187 0.00044 0.00000 -0.01830 -0.01828 2.70359 Item Value Threshold Converged? Maximum Force 0.004983 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.022355 0.001800 NO RMS Displacement 0.006376 0.001200 NO Predicted change in Energy=-2.167699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532240 -1.367513 0.496464 2 6 0 -1.324022 -0.563854 -0.301187 3 1 0 -0.202467 -1.039066 1.493976 4 1 0 -0.538043 -2.457113 0.352087 5 1 0 -1.964270 -1.022627 -1.071568 6 6 0 -1.180826 0.824513 -0.297044 7 6 0 -0.245268 1.444749 0.507973 8 1 0 -1.710216 1.408657 -1.066669 9 1 0 -0.026249 2.512666 0.368967 10 1 0 0.000978 1.051623 1.505965 11 6 0 1.378529 -0.836138 -0.238421 12 1 0 1.192168 -1.368153 -1.181827 13 1 0 1.851244 -1.435356 0.554435 14 6 0 1.518391 0.538748 -0.233542 15 1 0 2.109327 1.025616 0.556682 16 1 0 1.432479 1.106196 -1.171128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381677 0.000000 3 H 1.100753 2.169406 0.000000 4 H 1.099140 2.151502 1.851318 0.000000 5 H 2.151368 1.101761 3.112273 2.473595 0.000000 6 C 2.419772 1.395738 2.763669 3.406407 2.150721 7 C 2.826889 2.419285 2.672709 3.915936 3.396744 8 H 3.396783 2.150793 3.849878 4.281477 2.444527 9 H 3.915108 3.405628 3.729813 4.996091 4.281282 10 H 2.675001 2.762461 2.100599 3.732722 3.848168 11 C 2.115054 2.716958 2.354130 2.578665 3.450104 12 H 2.406292 2.784535 3.035329 2.555848 3.177208 13 H 2.385154 3.402046 2.292926 2.606459 4.168019 14 C 2.893411 3.049528 2.904336 3.680634 3.907571 15 H 3.564908 3.879464 3.238182 4.379478 4.841559 16 H 3.572145 3.338287 3.791831 4.347450 4.009951 6 7 8 9 10 6 C 0.000000 7 C 1.381309 0.000000 8 H 1.101727 2.151017 0.000000 9 H 2.150926 1.098972 2.472981 0.000000 10 H 2.167736 1.100533 3.110322 1.851527 0.000000 11 C 3.051474 2.897632 3.907102 3.681957 2.916191 12 H 3.349884 3.582466 4.018429 4.353189 3.807686 13 H 3.876270 3.562657 4.837395 4.375643 3.242523 14 C 2.715045 2.116879 3.445976 2.577845 2.364629 15 H 3.405055 2.392104 4.167841 2.609069 2.312347 16 H 2.769970 2.397673 3.158944 2.545179 3.036281 11 12 13 14 15 11 C 0.000000 12 H 1.098992 0.000000 13 H 1.100519 1.858360 0.000000 14 C 1.381989 2.154515 2.151461 0.000000 15 H 2.152297 3.097373 2.474468 1.100318 0.000000 16 H 2.155346 2.486014 3.100390 1.099294 1.857402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364481 -1.417116 0.507532 2 6 0 -1.251556 -0.711242 -0.282324 3 1 0 -0.062078 -1.049615 1.500081 4 1 0 -0.248731 -2.500939 0.365973 5 1 0 -1.844965 -1.242455 -1.043610 6 6 0 -1.266273 0.684418 -0.283429 7 6 0 -0.397319 1.409582 0.508449 8 1 0 -1.867495 1.201964 -1.047941 9 1 0 -0.302170 2.494867 0.364077 10 1 0 -0.096280 1.050701 1.504317 11 6 0 1.465005 -0.675963 -0.252155 12 1 0 1.328755 -1.229300 -1.191856 13 1 0 2.011903 -1.214803 0.536323 14 6 0 1.448509 0.705928 -0.252449 15 1 0 1.989986 1.259557 0.529215 16 1 0 1.287769 1.256376 -1.190328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3894432 3.8540375 2.4508029 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 142.2122176677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000034 0.000008 -0.002811 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111686935532 A.U. after 12 cycles NFock= 11 Conv=0.20D-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 0.001084959 -0.000943120 0.000506566 2 6 -0.000596717 -0.000469881 -0.000509622 3 1 -0.000641560 0.000207566 0.000322884 4 1 0.000261409 0.000042293 -0.000102698 5 1 0.000033298 -0.000116718 -0.000149124 6 6 -0.000744589 0.000294575 -0.000714621 7 6 0.001389954 0.000838925 0.000794816 8 1 -0.000016706 0.000095501 -0.000167323 9 1 0.000279288 0.000045868 -0.000023354 10 1 -0.000081888 -0.000206252 0.000211545 11 6 -0.000565225 -0.001909508 0.000511216 12 1 -0.000418200 -0.000178976 -0.000240703 13 1 0.000344668 -0.000317744 -0.000287546 14 6 -0.000417253 0.002448284 0.000143160 15 1 -0.000107138 0.000243844 0.000097458 16 1 0.000195701 -0.000074657 -0.000392653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448284 RMS 0.000641114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387620 RMS 0.000358974 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09103 0.01149 0.01509 0.02180 0.02462 Eigenvalues --- 0.02536 0.02935 0.03142 0.03495 0.04099 Eigenvalues --- 0.04484 0.04794 0.05342 0.05747 0.06244 Eigenvalues --- 0.06378 0.06726 0.07647 0.08278 0.08430 Eigenvalues --- 0.08805 0.10351 0.11729 0.13604 0.14199 Eigenvalues --- 0.15776 0.15815 0.18648 0.29361 0.30020 Eigenvalues --- 0.31535 0.32084 0.33427 0.33497 0.33767 Eigenvalues --- 0.33818 0.33824 0.33873 0.41404 0.47951 Eigenvalues --- 0.50092 0.58129 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D48 D2 1 0.50238 0.48900 0.22417 -0.18622 -0.18325 D28 D53 A19 D1 R17 1 0.17967 0.17466 0.16857 -0.14204 -0.13853 RFO step: Lambda0=1.718257919D-05 Lambda=-6.03590627D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388142 RMS(Int)= 0.00001510 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61099 0.00102 0.00000 -0.00040 -0.00040 2.61059 R2 2.08012 0.00010 0.00000 -0.00021 -0.00020 2.07992 R3 2.07707 -0.00003 0.00000 -0.00064 -0.00064 2.07643 R4 3.99687 -0.00052 0.00000 0.00496 0.00496 4.00183 R5 2.08203 0.00013 0.00000 -0.00031 -0.00031 2.08172 R6 2.63756 0.00133 0.00000 0.00213 0.00212 2.63968 R7 4.33300 0.00025 0.00000 0.02583 0.02582 4.35882 R8 2.61030 0.00157 0.00000 0.00111 0.00111 2.61140 R9 2.08196 0.00018 0.00000 -0.00004 -0.00004 2.08192 R10 2.07676 0.00010 0.00000 -0.00017 -0.00017 2.07659 R11 2.07971 0.00010 0.00000 0.00023 0.00024 2.07994 R12 4.00032 -0.00060 0.00000 0.00724 0.00724 4.00757 R13 4.46850 0.00007 0.00000 0.00626 0.00625 4.47475 R14 4.36970 -0.00005 0.00000 0.00745 0.00746 4.37716 R15 2.07679 0.00036 0.00000 0.00133 0.00133 2.07813 R16 2.07968 0.00013 0.00000 0.00021 0.00022 2.07990 R17 2.61158 0.00239 0.00000 0.00321 0.00322 2.61480 R18 2.07930 0.00020 0.00000 0.00036 0.00036 2.07966 R19 2.07736 0.00028 0.00000 0.00091 0.00091 2.07827 A1 2.11915 -0.00010 0.00000 -0.00264 -0.00264 2.11652 A2 2.09180 0.00012 0.00000 0.00205 0.00202 2.09382 A3 1.74263 -0.00036 0.00000 -0.00436 -0.00436 1.73827 A4 2.00029 0.00002 0.00000 0.00285 0.00286 2.00315 A5 1.54004 0.00036 0.00000 0.00557 0.00557 1.54561 A6 1.78051 -0.00009 0.00000 -0.00673 -0.00674 1.77378 A7 2.08803 -0.00011 0.00000 -0.00028 -0.00028 2.08775 A8 2.11540 0.00010 0.00000 -0.00069 -0.00070 2.11470 A9 2.06678 0.00000 0.00000 0.00109 0.00110 2.06787 A10 1.41561 -0.00039 0.00000 -0.00789 -0.00788 1.40773 A11 2.11515 0.00012 0.00000 0.00036 0.00035 2.11550 A12 2.06694 -0.00004 0.00000 0.00025 0.00025 2.06719 A13 2.08805 -0.00009 0.00000 -0.00035 -0.00034 2.08770 A14 2.09162 0.00016 0.00000 0.00268 0.00265 2.09427 A15 2.11723 -0.00011 0.00000 -0.00060 -0.00061 2.11662 A16 1.73956 -0.00040 0.00000 -0.00448 -0.00448 1.73508 A17 2.00119 0.00002 0.00000 0.00198 0.00197 2.00316 A18 1.77782 -0.00006 0.00000 -0.00542 -0.00541 1.77241 A19 1.40580 -0.00033 0.00000 -0.00205 -0.00205 1.40375 A20 1.59425 -0.00021 0.00000 -0.00305 -0.00304 1.59121 A21 1.57173 -0.00006 0.00000 0.00154 0.00154 1.57327 A22 1.91787 0.00024 0.00000 -0.00004 -0.00006 1.91781 A23 2.01274 -0.00006 0.00000 -0.00052 -0.00052 2.01222 A24 2.09647 0.00001 0.00000 -0.00279 -0.00279 2.09368 A25 2.08941 0.00006 0.00000 0.00395 0.00395 2.09336 A26 1.38612 -0.00001 0.00000 -0.00417 -0.00417 1.38195 A27 1.92060 0.00007 0.00000 -0.00146 -0.00146 1.91914 A28 1.57730 -0.00012 0.00000 -0.00215 -0.00215 1.57515 A29 1.58352 0.00012 0.00000 0.00179 0.00179 1.58531 A30 1.72484 0.00001 0.00000 -0.00282 -0.00282 1.72202 A31 2.05478 0.00016 0.00000 0.00199 0.00198 2.05676 A32 2.09104 0.00006 0.00000 0.00313 0.00313 2.09417 A33 2.09742 -0.00013 0.00000 -0.00330 -0.00330 2.09412 A34 2.01097 0.00005 0.00000 0.00106 0.00106 2.01204 D1 -2.71158 0.00003 0.00000 -0.00176 -0.00176 -2.71334 D2 0.60516 0.00013 0.00000 -0.00268 -0.00267 0.60249 D3 0.01018 0.00015 0.00000 0.00522 0.00523 0.01541 D4 -2.95626 0.00026 0.00000 0.00431 0.00432 -2.95194 D5 1.93131 -0.00015 0.00000 -0.00511 -0.00512 1.92620 D6 -1.03513 -0.00005 0.00000 -0.00603 -0.00602 -1.04115 D7 -2.14480 0.00013 0.00000 0.00057 0.00058 -2.14422 D8 1.39617 -0.00001 0.00000 -0.00599 -0.00597 1.39020 D9 -0.39132 -0.00008 0.00000 -0.00134 -0.00133 -0.39265 D10 -1.24508 0.00005 0.00000 0.00751 0.00750 -1.23758 D11 3.02520 0.00011 0.00000 0.00802 0.00802 3.03322 D12 0.89882 0.00003 0.00000 0.00308 0.00308 0.90190 D13 2.91578 0.00011 0.00000 0.00947 0.00947 2.92525 D14 0.90288 0.00017 0.00000 0.00998 0.00999 0.91287 D15 -1.22350 0.00008 0.00000 0.00504 0.00505 -1.21846 D16 0.91221 0.00001 0.00000 0.00576 0.00577 0.91798 D17 -1.10069 0.00007 0.00000 0.00627 0.00629 -1.09440 D18 3.05611 -0.00001 0.00000 0.00133 0.00135 3.05746 D19 -0.00370 0.00007 0.00000 0.00223 0.00223 -0.00147 D20 2.96435 -0.00005 0.00000 0.00390 0.00389 2.96825 D21 -2.97222 0.00018 0.00000 0.00146 0.00146 -2.97075 D22 -0.00416 0.00006 0.00000 0.00313 0.00313 -0.00103 D23 0.84105 0.00002 0.00000 0.00597 0.00597 0.84702 D24 2.95383 -0.00023 0.00000 -0.00533 -0.00534 2.94849 D25 -0.61069 -0.00004 0.00000 0.00632 0.00632 -0.60437 D26 1.03811 0.00004 0.00000 0.00323 0.00323 1.04133 D27 -0.01216 -0.00011 0.00000 -0.00708 -0.00709 -0.01925 D28 2.70651 0.00008 0.00000 0.00457 0.00457 2.71108 D29 -1.92788 0.00017 0.00000 0.00148 0.00148 -1.92640 D30 2.14616 -0.00018 0.00000 -0.00381 -0.00382 2.14235 D31 -1.39795 0.00003 0.00000 0.00748 0.00747 -1.39047 D32 -0.90109 -0.00002 0.00000 -0.00339 -0.00338 -0.90447 D33 -3.03228 -0.00005 0.00000 -0.00552 -0.00552 -3.03780 D34 1.23979 -0.00009 0.00000 -0.00657 -0.00656 1.23323 D35 -3.05613 -0.00003 0.00000 -0.00278 -0.00279 -3.05892 D36 1.09586 -0.00005 0.00000 -0.00491 -0.00492 1.09094 D37 -0.91525 -0.00010 0.00000 -0.00596 -0.00597 -0.92122 D38 2.17565 -0.00018 0.00000 -0.00696 -0.00696 2.16869 D39 -0.39331 -0.00006 0.00000 -0.00115 -0.00112 -0.39443 D40 -1.99049 0.00021 0.00000 0.00150 0.00152 -1.98897 D41 1.58049 0.00020 0.00000 0.00073 0.00074 1.58123 D42 0.00088 0.00009 0.00000 0.00098 0.00098 0.00186 D43 0.45907 0.00009 0.00000 -0.00066 -0.00066 0.45841 D44 1.79038 0.00002 0.00000 -0.00113 -0.00113 1.78925 D45 -1.79969 -0.00004 0.00000 0.00139 0.00138 -1.79831 D46 1.81267 -0.00001 0.00000 -0.00434 -0.00434 1.80833 D47 2.27085 -0.00001 0.00000 -0.00598 -0.00598 2.26488 D48 -2.68102 -0.00009 0.00000 -0.00645 -0.00645 -2.68747 D49 0.01209 -0.00015 0.00000 -0.00393 -0.00393 0.00816 D50 -1.77902 -0.00001 0.00000 -0.00286 -0.00286 -1.78188 D51 -1.32083 -0.00001 0.00000 -0.00450 -0.00450 -1.32533 D52 0.01048 -0.00009 0.00000 -0.00497 -0.00497 0.00551 D53 2.70359 -0.00015 0.00000 -0.00245 -0.00245 2.70114 Item Value Threshold Converged? Maximum Force 0.002388 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.015218 0.001800 NO RMS Displacement 0.003884 0.001200 NO Predicted change in Energy=-2.163276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534316 -1.367392 0.499953 2 6 0 -1.321892 -0.564957 -0.302709 3 1 0 -0.210520 -1.034822 1.497940 4 1 0 -0.533432 -2.456569 0.354852 5 1 0 -1.957268 -1.024926 -1.076172 6 6 0 -1.179461 0.824612 -0.297379 7 6 0 -0.247307 1.445765 0.511877 8 1 0 -1.707250 1.409115 -1.067801 9 1 0 -0.023079 2.512504 0.372841 10 1 0 -0.000866 1.048760 1.508422 11 6 0 1.378165 -0.836774 -0.238567 12 1 0 1.185364 -1.366490 -1.182793 13 1 0 1.853093 -1.439665 0.550332 14 6 0 1.518789 0.539751 -0.234759 15 1 0 2.109460 1.030131 0.553756 16 1 0 1.430034 1.103906 -1.174629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381464 0.000000 3 H 1.100647 2.167546 0.000000 4 H 1.098800 2.152267 1.852642 0.000000 5 H 2.150871 1.101599 3.110832 2.474821 0.000000 6 C 2.420088 1.396859 2.760346 3.407184 2.152276 7 C 2.827784 2.421009 2.669641 3.915958 3.398556 8 H 3.397443 2.151936 3.846564 4.283142 2.446863 9 H 3.915497 3.407939 3.726192 4.995245 4.284173 10 H 2.671959 2.762134 2.094130 3.728495 3.848091 11 C 2.117677 2.714463 2.361906 2.574896 3.444140 12 H 2.406021 2.775488 3.040530 2.550860 3.162937 13 H 2.389034 3.401959 2.306590 2.601501 4.163698 14 C 2.896936 3.048683 2.910676 3.679291 3.903737 15 H 3.569392 3.879693 3.246201 4.379671 4.839236 16 H 3.573542 3.334433 3.795813 4.344133 4.001929 6 7 8 9 10 6 C 0.000000 7 C 1.381896 0.000000 8 H 1.101707 2.151316 0.000000 9 H 2.152996 1.098883 2.475752 0.000000 10 H 2.168004 1.100657 3.111033 1.852724 0.000000 11 C 3.050428 2.900916 3.905309 3.681708 2.917008 12 H 3.343244 3.582350 4.010539 4.350509 3.805681 13 H 3.878395 3.569155 4.838383 4.378490 3.247670 14 C 2.713967 2.120713 3.443411 2.576489 2.367936 15 H 3.403479 2.393503 4.164175 2.603437 2.316292 16 H 2.767134 2.403048 3.153904 2.547616 3.041262 11 12 13 14 15 11 C 0.000000 12 H 1.099697 0.000000 13 H 1.100634 1.858747 0.000000 14 C 1.383694 2.154923 2.155508 0.000000 15 H 2.155899 3.100540 2.483069 1.100510 0.000000 16 H 2.155258 2.482496 3.102293 1.099774 1.858595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368236 -1.416790 0.510629 2 6 0 -1.249559 -0.711172 -0.285498 3 1 0 -0.073026 -1.045805 1.503929 4 1 0 -0.246666 -2.499587 0.368741 5 1 0 -1.837628 -1.242773 -1.050413 6 6 0 -1.263962 0.685613 -0.285868 7 6 0 -0.398715 1.410830 0.511028 8 1 0 -1.862343 1.203964 -1.052033 9 1 0 -0.297169 2.495402 0.366335 10 1 0 -0.098485 1.048168 1.505908 11 6 0 1.464481 -0.678018 -0.250895 12 1 0 1.322142 -1.229977 -1.191328 13 1 0 2.012601 -1.220495 0.534394 14 6 0 1.449729 0.705597 -0.252728 15 1 0 1.990127 1.262463 0.527651 16 1 0 1.288030 1.252284 -1.193201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3808567 3.8533110 2.4513322 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 142.1853750679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 0.000581 0.000401 Ang= 0.08 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) = 0.111663925074 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 0.000761989 -0.000480186 0.000182720 2 6 -0.000410268 -0.000017264 -0.000090221 3 1 -0.000226244 -0.000024449 0.000254110 4 1 0.000000566 -0.000104322 0.000059261 5 1 0.000002756 0.000020582 -0.000259852 6 6 -0.000184815 0.000530778 0.000130106 7 6 0.000584034 -0.000087606 -0.000181453 8 1 0.000069576 -0.000002385 -0.000212960 9 1 -0.000085887 0.000021093 0.000080322 10 1 -0.000035128 -0.000008299 0.000054055 11 6 0.000156365 0.000633402 0.000105518 12 1 -0.000260171 -0.000007383 0.000171345 13 1 0.000021931 0.000118199 -0.000272916 14 6 -0.000177561 -0.000424297 -0.000014300 15 1 -0.000286949 -0.000091275 -0.000102604 16 1 0.000069806 -0.000076589 0.000096870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761989 RMS 0.000248292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688614 RMS 0.000135116 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08863 0.00880 0.01453 0.02181 0.02471 Eigenvalues --- 0.02545 0.02923 0.03141 0.03431 0.04166 Eigenvalues --- 0.04488 0.04776 0.05248 0.05719 0.06185 Eigenvalues --- 0.06377 0.06671 0.07627 0.08272 0.08424 Eigenvalues --- 0.08761 0.10336 0.11733 0.13565 0.13941 Eigenvalues --- 0.15780 0.15830 0.18658 0.29382 0.30046 Eigenvalues --- 0.31509 0.32099 0.33428 0.33498 0.33773 Eigenvalues --- 0.33822 0.33831 0.33878 0.41486 0.47994 Eigenvalues --- 0.50292 0.57981 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D48 D2 1 0.50279 0.49008 0.21992 -0.18497 -0.17975 D53 D28 A19 D1 R17 1 0.17930 0.17838 0.17217 -0.14148 -0.13885 RFO step: Lambda0=8.809915752D-07 Lambda=-1.37990986D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245082 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00069 0.00000 0.00133 0.00133 2.61192 R2 2.07992 0.00013 0.00000 0.00028 0.00028 2.08020 R3 2.07643 0.00010 0.00000 0.00022 0.00022 2.07665 R4 4.00183 -0.00018 0.00000 0.00254 0.00254 4.00437 R5 2.08172 0.00017 0.00000 0.00051 0.00051 2.08223 R6 2.63968 0.00044 0.00000 0.00153 0.00153 2.64121 R7 4.35882 0.00006 0.00000 0.01333 0.01333 4.37215 R8 2.61140 0.00009 0.00000 -0.00030 -0.00030 2.61110 R9 2.08192 0.00011 0.00000 0.00033 0.00033 2.08225 R10 2.07659 -0.00001 0.00000 -0.00014 -0.00014 2.07645 R11 2.07994 0.00006 0.00000 0.00005 0.00005 2.07999 R12 4.00757 -0.00022 0.00000 -0.00031 -0.00031 4.00726 R13 4.47475 0.00001 0.00000 0.00261 0.00260 4.47736 R14 4.37716 -0.00010 0.00000 0.00219 0.00219 4.37935 R15 2.07813 -0.00010 0.00000 -0.00029 -0.00029 2.07784 R16 2.07990 -0.00015 0.00000 -0.00092 -0.00092 2.07898 R17 2.61480 -0.00058 0.00000 -0.00201 -0.00201 2.61279 R18 2.07966 -0.00020 0.00000 -0.00087 -0.00087 2.07880 R19 2.07827 -0.00013 0.00000 -0.00042 -0.00042 2.07785 A1 2.11652 -0.00004 0.00000 -0.00083 -0.00082 2.11569 A2 2.09382 0.00008 0.00000 0.00128 0.00128 2.09510 A3 1.73827 -0.00023 0.00000 -0.00308 -0.00308 1.73519 A4 2.00315 -0.00004 0.00000 0.00007 0.00007 2.00323 A5 1.54561 0.00017 0.00000 0.00322 0.00322 1.54883 A6 1.77378 0.00005 0.00000 -0.00137 -0.00137 1.77241 A7 2.08775 0.00013 0.00000 0.00071 0.00071 2.08846 A8 2.11470 -0.00006 0.00000 -0.00015 -0.00015 2.11455 A9 2.06787 -0.00009 0.00000 -0.00098 -0.00098 2.06689 A10 1.40773 -0.00022 0.00000 -0.00412 -0.00411 1.40362 A11 2.11550 -0.00007 0.00000 -0.00066 -0.00066 2.11484 A12 2.06719 -0.00002 0.00000 -0.00015 -0.00015 2.06704 A13 2.08770 0.00006 0.00000 0.00041 0.00041 2.08812 A14 2.09427 -0.00004 0.00000 0.00056 0.00056 2.09483 A15 2.11662 -0.00001 0.00000 -0.00027 -0.00027 2.11635 A16 1.73508 -0.00010 0.00000 -0.00156 -0.00156 1.73352 A17 2.00316 0.00002 0.00000 0.00009 0.00009 2.00325 A18 1.77241 0.00006 0.00000 -0.00089 -0.00088 1.77152 A19 1.40375 -0.00016 0.00000 -0.00239 -0.00239 1.40136 A20 1.59121 -0.00014 0.00000 -0.00329 -0.00329 1.58791 A21 1.57327 -0.00007 0.00000 0.00107 0.00107 1.57434 A22 1.91781 0.00018 0.00000 0.00048 0.00048 1.91829 A23 2.01222 -0.00002 0.00000 0.00004 0.00004 2.01227 A24 2.09368 0.00004 0.00000 -0.00067 -0.00067 2.09301 A25 2.09336 -0.00002 0.00000 0.00135 0.00135 2.09471 A26 1.38195 0.00010 0.00000 -0.00161 -0.00161 1.38034 A27 1.91914 0.00016 0.00000 -0.00008 -0.00008 1.91906 A28 1.57515 -0.00005 0.00000 -0.00113 -0.00113 1.57401 A29 1.58531 -0.00007 0.00000 0.00029 0.00029 1.58560 A30 1.72202 0.00008 0.00000 -0.00089 -0.00089 1.72113 A31 2.05676 -0.00005 0.00000 0.00034 0.00034 2.05710 A32 2.09417 -0.00010 0.00000 0.00056 0.00056 2.09473 A33 2.09412 0.00006 0.00000 -0.00066 -0.00066 2.09346 A34 2.01204 0.00003 0.00000 0.00053 0.00053 2.01257 D1 -2.71334 -0.00004 0.00000 -0.00308 -0.00308 -2.71643 D2 0.60249 0.00011 0.00000 -0.00017 -0.00017 0.60232 D3 0.01541 -0.00002 0.00000 -0.00157 -0.00157 0.01384 D4 -2.95194 0.00013 0.00000 0.00134 0.00135 -2.95059 D5 1.92620 -0.00009 0.00000 -0.00482 -0.00482 1.92138 D6 -1.04115 0.00006 0.00000 -0.00190 -0.00190 -1.04306 D7 -2.14422 0.00018 0.00000 0.00165 0.00165 -2.14257 D8 1.39020 0.00014 0.00000 -0.00007 -0.00007 1.39013 D9 -0.39265 0.00001 0.00000 -0.00007 -0.00007 -0.39272 D10 -1.23758 -0.00002 0.00000 0.00341 0.00341 -1.23418 D11 3.03322 0.00001 0.00000 0.00338 0.00338 3.03660 D12 0.90190 0.00001 0.00000 0.00134 0.00134 0.90324 D13 2.92525 0.00001 0.00000 0.00389 0.00389 2.92914 D14 0.91287 0.00003 0.00000 0.00386 0.00386 0.91673 D15 -1.21846 0.00004 0.00000 0.00183 0.00183 -1.21663 D16 0.91798 0.00001 0.00000 0.00322 0.00322 0.92120 D17 -1.09440 0.00003 0.00000 0.00319 0.00319 -1.09121 D18 3.05746 0.00003 0.00000 0.00115 0.00116 3.05862 D19 -0.00147 0.00003 0.00000 0.00105 0.00105 -0.00042 D20 2.96825 -0.00011 0.00000 -0.00153 -0.00153 2.96672 D21 -2.97075 0.00015 0.00000 0.00377 0.00377 -2.96698 D22 -0.00103 0.00001 0.00000 0.00119 0.00119 0.00016 D23 0.84702 -0.00001 0.00000 0.00184 0.00184 0.84886 D24 2.94849 -0.00006 0.00000 -0.00018 -0.00018 2.94830 D25 -0.60437 -0.00010 0.00000 0.00093 0.00093 -0.60344 D26 1.04133 -0.00005 0.00000 0.00173 0.00173 1.04306 D27 -0.01925 0.00009 0.00000 0.00249 0.00248 -0.01676 D28 2.71108 0.00005 0.00000 0.00359 0.00359 2.71468 D29 -1.92640 0.00010 0.00000 0.00439 0.00439 -1.92201 D30 2.14235 -0.00006 0.00000 -0.00037 -0.00037 2.14198 D31 -1.39047 -0.00011 0.00000 0.00079 0.00079 -1.38968 D32 -0.90447 -0.00015 0.00000 -0.00216 -0.00216 -0.90663 D33 -3.03780 -0.00006 0.00000 -0.00226 -0.00226 -3.04006 D34 1.23323 -0.00008 0.00000 -0.00278 -0.00278 1.23045 D35 -3.05892 -0.00010 0.00000 -0.00191 -0.00191 -3.06083 D36 1.09094 0.00000 0.00000 -0.00201 -0.00201 1.08893 D37 -0.92122 -0.00003 0.00000 -0.00253 -0.00253 -0.92375 D38 2.16869 -0.00008 0.00000 -0.00267 -0.00267 2.16602 D39 -0.39443 -0.00002 0.00000 -0.00019 -0.00018 -0.39462 D40 -1.98897 0.00016 0.00000 0.00295 0.00295 -1.98602 D41 1.58123 0.00014 0.00000 0.00139 0.00139 1.58262 D42 0.00186 -0.00002 0.00000 0.00012 0.00012 0.00197 D43 0.45841 -0.00002 0.00000 -0.00062 -0.00062 0.45779 D44 1.78925 -0.00002 0.00000 -0.00108 -0.00109 1.78816 D45 -1.79831 -0.00006 0.00000 0.00014 0.00014 -1.79817 D46 1.80833 -0.00005 0.00000 -0.00405 -0.00405 1.80428 D47 2.26488 -0.00006 0.00000 -0.00479 -0.00479 2.26009 D48 -2.68747 -0.00006 0.00000 -0.00525 -0.00525 -2.69272 D49 0.00816 -0.00010 0.00000 -0.00403 -0.00403 0.00414 D50 -1.78188 -0.00005 0.00000 -0.00221 -0.00221 -1.78409 D51 -1.32533 -0.00005 0.00000 -0.00295 -0.00295 -1.32828 D52 0.00551 -0.00005 0.00000 -0.00341 -0.00341 0.00210 D53 2.70114 -0.00009 0.00000 -0.00219 -0.00219 2.69896 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.010535 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-6.462068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534812 -1.367864 0.502422 2 6 0 -1.320927 -0.565363 -0.302810 3 1 0 -0.213735 -1.034047 1.501036 4 1 0 -0.531577 -2.457230 0.357880 5 1 0 -1.952700 -1.024842 -1.079895 6 6 0 -1.178415 0.825010 -0.297435 7 6 0 -0.247221 1.445368 0.513263 8 1 0 -1.703296 1.409185 -1.070340 9 1 0 -0.021766 2.511906 0.375261 10 1 0 -0.001946 1.047193 1.509658 11 6 0 1.377606 -0.835751 -0.239042 12 1 0 1.179789 -1.364569 -1.182555 13 1 0 1.854738 -1.439562 0.547142 14 6 0 1.517895 0.539739 -0.235686 15 1 0 2.108300 1.030801 0.551964 16 1 0 1.427581 1.102974 -1.175698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382166 0.000000 3 H 1.100797 2.167810 0.000000 4 H 1.098918 2.153775 1.852910 0.000000 5 H 2.152161 1.101871 3.112119 2.477604 0.000000 6 C 2.421300 1.397668 2.760652 3.408949 2.152607 7 C 2.827915 2.421127 2.669141 3.916027 3.398345 8 H 3.398667 2.152707 3.847096 4.285079 2.446790 9 H 3.915611 3.408399 3.725320 4.995250 4.284224 10 H 2.670388 2.761355 2.092006 3.726671 3.847668 11 C 2.119022 2.712795 2.366339 2.574973 3.440018 12 H 2.403958 2.768802 3.041844 2.548651 3.152529 13 H 2.391044 3.401689 2.313642 2.601147 4.161228 14 C 2.897820 3.047075 2.914026 3.678923 3.899440 15 H 3.569607 3.877883 3.249028 4.378696 4.835324 16 H 3.573810 3.331603 3.798116 4.343410 3.995382 6 7 8 9 10 6 C 0.000000 7 C 1.381737 0.000000 8 H 1.101882 2.151572 0.000000 9 H 2.153131 1.098808 2.476550 0.000000 10 H 2.167724 1.100684 3.111594 1.852737 0.000000 11 C 3.048734 2.899919 3.901634 3.680002 2.916606 12 H 3.337487 3.578813 4.002309 4.347135 3.802776 13 H 3.878352 3.569622 4.836446 4.377775 3.249256 14 C 2.712062 2.120548 3.439281 2.575511 2.369315 15 H 3.400930 2.392038 4.159725 2.600399 2.317452 16 H 2.764023 2.403079 3.147579 2.547777 3.042663 11 12 13 14 15 11 C 0.000000 12 H 1.099545 0.000000 13 H 1.100149 1.858233 0.000000 14 C 1.382630 2.153431 2.154975 0.000000 15 H 2.154906 3.099756 2.483347 1.100051 0.000000 16 H 2.153713 2.479963 3.100828 1.099552 1.858334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372311 -1.416678 0.512002 2 6 0 -1.250107 -0.708382 -0.286857 3 1 0 -0.079588 -1.045911 1.506285 4 1 0 -0.250876 -2.499623 0.370213 5 1 0 -1.835537 -1.237361 -1.055995 6 6 0 -1.261196 0.689242 -0.286547 7 6 0 -0.395508 1.411142 0.512603 8 1 0 -1.855030 1.209351 -1.055306 9 1 0 -0.290052 2.495474 0.369487 10 1 0 -0.097709 1.046016 1.507341 11 6 0 1.462309 -0.680446 -0.251142 12 1 0 1.314088 -1.231288 -1.191143 13 1 0 2.010979 -1.225270 0.531453 14 6 0 1.450625 0.702133 -0.252789 15 1 0 1.991577 1.257998 0.527273 16 1 0 1.289282 1.248551 -1.193221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781209 3.8556729 2.4533764 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 142.1947343409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000194 0.000176 0.001175 Ang= -0.14 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) = 0.111657120130 A.U. after 11 cycles NFock= 10 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 -0.000139522 0.000202029 -0.000315892 2 6 0.000161657 -0.000194466 0.000305141 3 1 -0.000095685 -0.000079142 0.000042356 4 1 -0.000102590 0.000063298 0.000027721 5 1 0.000094580 0.000041115 0.000001022 6 6 -0.000114586 -0.000062641 0.000110907 7 6 0.000134554 -0.000007345 -0.000140323 8 1 0.000081780 -0.000090704 -0.000055644 9 1 -0.000112828 0.000072008 0.000072881 10 1 0.000031796 0.000015599 0.000022665 11 6 0.000160817 -0.000040443 -0.000121866 12 1 -0.000170105 -0.000166383 0.000010482 13 1 0.000004607 -0.000028596 0.000032704 14 6 0.000103994 0.000067581 -0.000070229 15 1 -0.000053396 0.000076861 0.000097269 16 1 0.000014928 0.000131229 -0.000019193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315892 RMS 0.000114366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439799 RMS 0.000068022 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08928 0.00686 0.01482 0.02183 0.02419 Eigenvalues --- 0.02527 0.02840 0.03030 0.03292 0.04085 Eigenvalues --- 0.04488 0.04802 0.05281 0.05736 0.06153 Eigenvalues --- 0.06376 0.06631 0.07620 0.08243 0.08430 Eigenvalues --- 0.08705 0.10310 0.11748 0.13490 0.13723 Eigenvalues --- 0.15776 0.15813 0.18657 0.29386 0.30060 Eigenvalues --- 0.31511 0.32124 0.33429 0.33506 0.33776 Eigenvalues --- 0.33823 0.33843 0.33899 0.41466 0.48067 Eigenvalues --- 0.50570 0.58035 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D48 D28 1 0.51255 0.49794 0.21942 -0.18631 0.17542 D2 D53 A19 R17 D1 1 -0.17246 0.16954 0.16914 -0.13667 -0.13391 RFO step: Lambda0=1.001602645D-07 Lambda=-3.85340594D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124457 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61192 -0.00044 0.00000 -0.00081 -0.00081 2.61110 R2 2.08020 -0.00001 0.00000 -0.00010 -0.00010 2.08010 R3 2.07665 -0.00007 0.00000 -0.00021 -0.00021 2.07644 R4 4.00437 0.00002 0.00000 -0.00013 -0.00013 4.00424 R5 2.08223 -0.00007 0.00000 -0.00019 -0.00019 2.08205 R6 2.64121 -0.00007 0.00000 -0.00005 -0.00005 2.64116 R7 4.37215 0.00006 0.00000 0.00617 0.00617 4.37832 R8 2.61110 0.00001 0.00000 0.00041 0.00041 2.61152 R9 2.08225 -0.00005 0.00000 -0.00010 -0.00010 2.08215 R10 2.07645 0.00004 0.00000 0.00019 0.00019 2.07663 R11 2.07999 0.00000 0.00000 0.00019 0.00019 2.08018 R12 4.00726 -0.00002 0.00000 -0.00144 -0.00144 4.00582 R13 4.47736 0.00004 0.00000 0.00116 0.00116 4.47852 R14 4.37935 -0.00002 0.00000 0.00058 0.00058 4.37994 R15 2.07784 0.00010 0.00000 0.00040 0.00040 2.07824 R16 2.07898 0.00004 0.00000 0.00020 0.00020 2.07918 R17 2.61279 0.00028 0.00000 0.00097 0.00097 2.61377 R18 2.07880 0.00009 0.00000 0.00033 0.00033 2.07913 R19 2.07785 0.00008 0.00000 0.00033 0.00033 2.07818 A1 2.11569 0.00001 0.00000 -0.00011 -0.00011 2.11558 A2 2.09510 -0.00002 0.00000 -0.00029 -0.00029 2.09481 A3 1.73519 -0.00002 0.00000 -0.00095 -0.00095 1.73424 A4 2.00323 -0.00001 0.00000 -0.00024 -0.00024 2.00298 A5 1.54883 0.00004 0.00000 0.00221 0.00221 1.55104 A6 1.77241 0.00003 0.00000 0.00050 0.00050 1.77291 A7 2.08846 -0.00004 0.00000 -0.00010 -0.00010 2.08837 A8 2.11455 0.00009 0.00000 0.00003 0.00003 2.11457 A9 2.06689 -0.00006 0.00000 -0.00025 -0.00025 2.06665 A10 1.40362 -0.00002 0.00000 -0.00225 -0.00225 1.40136 A11 2.11484 0.00004 0.00000 0.00013 0.00013 2.11497 A12 2.06704 -0.00007 0.00000 -0.00064 -0.00064 2.06640 A13 2.08812 0.00003 0.00000 0.00016 0.00016 2.08828 A14 2.09483 0.00004 0.00000 0.00006 0.00006 2.09489 A15 2.11635 0.00000 0.00000 -0.00027 -0.00027 2.11608 A16 1.73352 -0.00004 0.00000 -0.00035 -0.00035 1.73317 A17 2.00325 -0.00005 0.00000 -0.00051 -0.00051 2.00274 A18 1.77152 0.00005 0.00000 0.00094 0.00094 1.77246 A19 1.40136 -0.00001 0.00000 -0.00112 -0.00112 1.40025 A20 1.58791 -0.00007 0.00000 -0.00198 -0.00198 1.58593 A21 1.57434 -0.00002 0.00000 0.00055 0.00055 1.57489 A22 1.91829 0.00001 0.00000 0.00027 0.00026 1.91855 A23 2.01227 -0.00004 0.00000 -0.00045 -0.00045 2.01182 A24 2.09301 0.00006 0.00000 0.00061 0.00061 2.09362 A25 2.09471 0.00001 0.00000 0.00027 0.00027 2.09498 A26 1.38034 0.00001 0.00000 -0.00080 -0.00080 1.37954 A27 1.91906 -0.00008 0.00000 -0.00036 -0.00036 1.91870 A28 1.57401 -0.00003 0.00000 -0.00028 -0.00028 1.57373 A29 1.58560 0.00001 0.00000 0.00011 0.00011 1.58571 A30 1.72113 -0.00003 0.00000 -0.00018 -0.00018 1.72095 A31 2.05710 0.00000 0.00000 -0.00004 -0.00004 2.05706 A32 2.09473 0.00008 0.00000 0.00034 0.00034 2.09507 A33 2.09346 0.00002 0.00000 0.00041 0.00041 2.09386 A34 2.01257 -0.00006 0.00000 -0.00056 -0.00056 2.01201 D1 -2.71643 0.00000 0.00000 -0.00072 -0.00072 -2.71714 D2 0.60232 0.00001 0.00000 0.00140 0.00140 0.60372 D3 0.01384 -0.00006 0.00000 -0.00259 -0.00259 0.01125 D4 -2.95059 -0.00005 0.00000 -0.00048 -0.00048 -2.95107 D5 1.92138 -0.00004 0.00000 -0.00273 -0.00273 1.91865 D6 -1.04306 -0.00003 0.00000 -0.00061 -0.00061 -1.04367 D7 -2.14257 0.00000 0.00000 -0.00027 -0.00027 -2.14284 D8 1.39013 0.00005 0.00000 0.00152 0.00152 1.39165 D9 -0.39272 0.00000 0.00000 -0.00004 -0.00004 -0.39276 D10 -1.23418 -0.00004 0.00000 0.00109 0.00109 -1.23308 D11 3.03660 0.00001 0.00000 0.00155 0.00155 3.03816 D12 0.90324 0.00000 0.00000 0.00096 0.00096 0.90420 D13 2.92914 -0.00005 0.00000 0.00088 0.00088 2.93002 D14 0.91673 -0.00001 0.00000 0.00134 0.00134 0.91807 D15 -1.21663 -0.00002 0.00000 0.00074 0.00074 -1.21588 D16 0.92120 -0.00005 0.00000 0.00062 0.00062 0.92182 D17 -1.09121 -0.00001 0.00000 0.00108 0.00108 -1.09013 D18 3.05862 -0.00001 0.00000 0.00048 0.00048 3.05910 D19 -0.00042 0.00002 0.00000 0.00044 0.00044 0.00002 D20 2.96672 0.00001 0.00000 -0.00186 -0.00186 2.96486 D21 -2.96698 0.00002 0.00000 0.00251 0.00251 -2.96447 D22 0.00016 0.00001 0.00000 0.00021 0.00021 0.00037 D23 0.84886 -0.00001 0.00000 0.00019 0.00019 0.84905 D24 2.94830 0.00008 0.00000 0.00139 0.00139 2.94969 D25 -0.60344 0.00003 0.00000 -0.00077 -0.00077 -0.60422 D26 1.04306 0.00004 0.00000 0.00046 0.00046 1.04352 D27 -0.01676 0.00010 0.00000 0.00379 0.00379 -0.01297 D28 2.71468 0.00005 0.00000 0.00163 0.00163 2.71631 D29 -1.92201 0.00006 0.00000 0.00286 0.00286 -1.91915 D30 2.14198 -0.00002 0.00000 0.00041 0.00041 2.14238 D31 -1.38968 -0.00005 0.00000 -0.00153 -0.00153 -1.39121 D32 -0.90663 0.00009 0.00000 0.00033 0.00033 -0.90631 D33 -3.04006 0.00003 0.00000 0.00017 0.00016 -3.03989 D34 1.23045 0.00010 0.00000 0.00073 0.00073 1.23118 D35 -3.06083 0.00005 0.00000 0.00007 0.00007 -3.06076 D36 1.08893 -0.00001 0.00000 -0.00009 -0.00009 1.08884 D37 -0.92375 0.00006 0.00000 0.00047 0.00047 -0.92327 D38 2.16602 0.00002 0.00000 -0.00001 -0.00001 2.16601 D39 -0.39462 0.00001 0.00000 0.00010 0.00010 -0.39452 D40 -1.98602 0.00010 0.00000 0.00203 0.00203 -1.98399 D41 1.58262 0.00001 0.00000 0.00083 0.00083 1.58345 D42 0.00197 0.00001 0.00000 -0.00053 -0.00053 0.00145 D43 0.45779 0.00002 0.00000 -0.00056 -0.00057 0.45722 D44 1.78816 -0.00004 0.00000 -0.00095 -0.00095 1.78721 D45 -1.79817 0.00004 0.00000 -0.00062 -0.00062 -1.79879 D46 1.80428 -0.00005 0.00000 -0.00253 -0.00253 1.80174 D47 2.26009 -0.00004 0.00000 -0.00257 -0.00257 2.25752 D48 -2.69272 -0.00009 0.00000 -0.00296 -0.00296 -2.69568 D49 0.00414 -0.00002 0.00000 -0.00263 -0.00263 0.00151 D50 -1.78409 0.00002 0.00000 -0.00153 -0.00153 -1.78562 D51 -1.32828 0.00003 0.00000 -0.00157 -0.00157 -1.32985 D52 0.00210 -0.00002 0.00000 -0.00196 -0.00196 0.00014 D53 2.69896 0.00005 0.00000 -0.00163 -0.00163 2.69733 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006651 0.001800 NO RMS Displacement 0.001245 0.001200 NO Predicted change in Energy=-1.876845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534823 -1.367884 0.503133 2 6 0 -1.320310 -0.565768 -0.302355 3 1 0 -0.215374 -1.034342 1.502299 4 1 0 -0.532070 -2.457171 0.358851 5 1 0 -1.950105 -1.025276 -1.080888 6 6 0 -1.177824 0.824582 -0.297175 7 6 0 -0.246575 1.445327 0.513536 8 1 0 -1.701153 1.407833 -1.071751 9 1 0 -0.022123 2.512264 0.376192 10 1 0 -0.001984 1.047558 1.510370 11 6 0 1.376955 -0.835598 -0.239662 12 1 0 1.176269 -1.364568 -1.182731 13 1 0 1.855281 -1.440178 0.545354 14 6 0 1.517715 0.540361 -0.236006 15 1 0 2.108201 1.031490 0.551788 16 1 0 1.427434 1.104319 -1.175791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381735 0.000000 3 H 1.100742 2.167308 0.000000 4 H 1.098804 2.153119 1.852624 0.000000 5 H 2.151633 1.101773 3.111628 2.476690 0.000000 6 C 2.420919 1.397641 2.760437 3.408412 2.152347 7 C 2.827959 2.421381 2.669716 3.915983 3.398247 8 H 3.397821 2.152233 3.846750 4.283880 2.445828 9 H 3.915932 3.408811 3.726107 4.995561 4.284201 10 H 2.670731 2.761661 2.092822 3.726944 3.847912 11 C 2.118954 2.711453 2.368426 2.575285 3.437000 12 H 2.402079 2.765149 3.042221 2.547289 3.146380 13 H 2.391569 3.401115 2.316908 2.601635 4.159058 14 C 2.898385 3.046688 2.916332 3.679766 3.897540 15 H 3.570006 3.877562 3.251175 4.379386 4.833815 16 H 3.575056 3.331993 3.800639 4.344997 3.993990 6 7 8 9 10 6 C 0.000000 7 C 1.381955 0.000000 8 H 1.101827 2.151821 0.000000 9 H 2.153448 1.098907 2.476983 0.000000 10 H 2.167841 1.100783 3.111963 1.852601 0.000000 11 C 3.047360 2.899272 3.898731 3.680336 2.917252 12 H 3.334418 3.577334 3.997259 4.346977 3.802555 13 H 3.877979 3.570007 4.834709 4.378933 3.251080 14 C 2.711172 2.119787 3.436872 2.575711 2.369929 15 H 3.400222 2.391170 4.157967 2.600347 2.317762 16 H 2.763619 2.402586 3.144996 2.547974 3.043340 11 12 13 14 15 11 C 0.000000 12 H 1.099756 0.000000 13 H 1.100255 1.858239 0.000000 14 C 1.383145 2.154444 2.155692 0.000000 15 H 2.155721 3.101314 2.484584 1.100228 0.000000 16 H 2.154568 2.481640 3.101590 1.099725 1.858299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379939 -1.414774 0.512423 2 6 0 -1.253100 -0.702226 -0.286987 3 1 0 -0.087254 -1.046015 1.507403 4 1 0 -0.264542 -2.498298 0.370891 5 1 0 -1.839018 -1.227959 -1.057836 6 6 0 -1.256984 0.695409 -0.286806 7 6 0 -0.387854 1.413174 0.512711 8 1 0 -1.846210 1.217858 -1.057443 9 1 0 -0.277769 2.497246 0.370355 10 1 0 -0.093035 1.046799 1.507987 11 6 0 1.458081 -0.687908 -0.251329 12 1 0 1.304528 -1.238380 -1.190939 13 1 0 2.004891 -1.236244 0.530264 14 6 0 1.453973 0.695230 -0.252618 15 1 0 1.997580 1.248327 0.527815 16 1 0 1.295768 1.243243 -1.192857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765944 3.8579744 2.4543566 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 142.1994391831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000004 0.000097 0.002573 Ang= -0.30 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) = 0.111655385328 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 0.000137682 -0.000073280 0.000071822 2 6 -0.000021915 0.000253423 -0.000050559 3 1 0.000015165 -0.000051456 0.000054372 4 1 -0.000041602 -0.000049388 0.000010835 5 1 -0.000030915 0.000011351 -0.000020903 6 6 0.000030340 -0.000037100 0.000066496 7 6 0.000020698 -0.000083090 -0.000134086 8 1 0.000014082 -0.000004132 -0.000007207 9 1 -0.000091813 -0.000010786 0.000018625 10 1 0.000025846 0.000014214 -0.000034983 11 6 0.000061955 0.000257226 -0.000097671 12 1 -0.000006762 -0.000007264 0.000069058 13 1 -0.000045067 0.000080002 -0.000002628 14 6 -0.000049707 -0.000230590 0.000002884 15 1 -0.000040934 -0.000065491 -0.000003856 16 1 0.000022946 -0.000003639 0.000057800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257226 RMS 0.000080368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282177 RMS 0.000043080 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09051 0.00507 0.01509 0.02141 0.02219 Eigenvalues --- 0.02522 0.02695 0.02985 0.03295 0.03968 Eigenvalues --- 0.04494 0.04807 0.05348 0.05754 0.06145 Eigenvalues --- 0.06397 0.06631 0.07587 0.08184 0.08421 Eigenvalues --- 0.08695 0.10259 0.11730 0.13422 0.13687 Eigenvalues --- 0.15758 0.15810 0.18690 0.29389 0.30073 Eigenvalues --- 0.31510 0.32142 0.33430 0.33509 0.33778 Eigenvalues --- 0.33824 0.33850 0.33949 0.41540 0.48163 Eigenvalues --- 0.51123 0.58022 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D48 D28 1 0.51147 0.49884 0.21804 -0.18982 0.17726 D2 A19 D53 D1 R17 1 -0.17125 0.16901 0.16823 -0.13616 -0.13557 RFO step: Lambda0=4.386115929D-09 Lambda=-9.67337974D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038511 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 0.00017 0.00000 0.00037 0.00037 2.61148 R2 2.08010 0.00003 0.00000 0.00010 0.00010 2.08020 R3 2.07644 0.00005 0.00000 0.00017 0.00017 2.07661 R4 4.00424 0.00000 0.00000 0.00031 0.00031 4.00455 R5 2.08205 0.00003 0.00000 0.00011 0.00011 2.08216 R6 2.64116 -0.00014 0.00000 -0.00028 -0.00028 2.64088 R7 4.37832 -0.00002 0.00000 -0.00025 -0.00025 4.37807 R8 2.61152 -0.00014 0.00000 -0.00026 -0.00026 2.61126 R9 2.08215 0.00000 0.00000 0.00001 0.00001 2.08216 R10 2.07663 -0.00003 0.00000 -0.00006 -0.00006 2.07657 R11 2.08018 0.00000 0.00000 -0.00001 -0.00001 2.08017 R12 4.00582 0.00000 0.00000 -0.00077 -0.00077 4.00505 R13 4.47852 -0.00003 0.00000 -0.00056 -0.00056 4.47796 R14 4.37994 -0.00002 0.00000 -0.00104 -0.00104 4.37890 R15 2.07824 -0.00005 0.00000 -0.00017 -0.00017 2.07807 R16 2.07918 -0.00003 0.00000 -0.00013 -0.00013 2.07906 R17 2.61377 -0.00028 0.00000 -0.00050 -0.00050 2.61326 R18 2.07913 -0.00005 0.00000 -0.00012 -0.00012 2.07901 R19 2.07818 -0.00005 0.00000 -0.00014 -0.00014 2.07804 A1 2.11558 0.00000 0.00000 0.00029 0.00029 2.11588 A2 2.09481 0.00001 0.00000 -0.00013 -0.00013 2.09469 A3 1.73424 -0.00004 0.00000 -0.00032 -0.00032 1.73392 A4 2.00298 -0.00001 0.00000 -0.00035 -0.00035 2.00263 A5 1.55104 0.00002 0.00000 0.00007 0.00007 1.55111 A6 1.77291 0.00003 0.00000 0.00075 0.00075 1.77366 A7 2.08837 0.00003 0.00000 0.00007 0.00007 2.08844 A8 2.11457 0.00000 0.00000 0.00023 0.00023 2.11480 A9 2.06665 -0.00002 0.00000 -0.00034 -0.00034 2.06630 A10 1.40136 -0.00002 0.00000 0.00011 0.00011 1.40147 A11 2.11497 -0.00002 0.00000 -0.00008 -0.00008 2.11488 A12 2.06640 0.00001 0.00000 -0.00003 -0.00003 2.06637 A13 2.08828 0.00001 0.00000 0.00004 0.00004 2.08832 A14 2.09489 -0.00003 0.00000 -0.00031 -0.00032 2.09457 A15 2.11608 0.00001 0.00000 -0.00004 -0.00004 2.11604 A16 1.73317 0.00003 0.00000 0.00027 0.00027 1.73344 A17 2.00274 0.00001 0.00000 -0.00012 -0.00012 2.00261 A18 1.77246 0.00004 0.00000 0.00089 0.00089 1.77336 A19 1.40025 0.00001 0.00000 0.00018 0.00018 1.40043 A20 1.58593 0.00000 0.00000 -0.00045 -0.00045 1.58549 A21 1.57489 -0.00002 0.00000 -0.00011 -0.00011 1.57478 A22 1.91855 0.00001 0.00000 0.00011 0.00011 1.91866 A23 2.01182 0.00000 0.00000 0.00008 0.00008 2.01190 A24 2.09362 0.00001 0.00000 0.00049 0.00049 2.09411 A25 2.09498 -0.00001 0.00000 -0.00038 -0.00038 2.09460 A26 1.37954 0.00004 0.00000 0.00035 0.00035 1.37989 A27 1.91870 0.00002 0.00000 0.00009 0.00009 1.91880 A28 1.57373 0.00002 0.00000 0.00009 0.00009 1.57383 A29 1.58571 -0.00002 0.00000 -0.00013 -0.00013 1.58558 A30 1.72095 0.00001 0.00000 0.00022 0.00022 1.72117 A31 2.05706 -0.00002 0.00000 -0.00016 -0.00016 2.05690 A32 2.09507 -0.00004 0.00000 -0.00043 -0.00043 2.09464 A33 2.09386 0.00003 0.00000 0.00044 0.00044 2.09431 A34 2.01201 0.00000 0.00000 -0.00005 -0.00005 2.01196 D1 -2.71714 0.00001 0.00000 -0.00005 -0.00005 -2.71720 D2 0.60372 0.00001 0.00000 0.00025 0.00025 0.60397 D3 0.01125 -0.00001 0.00000 -0.00065 -0.00065 0.01060 D4 -2.95107 -0.00001 0.00000 -0.00035 -0.00035 -2.95142 D5 1.91865 0.00001 0.00000 0.00000 0.00000 1.91865 D6 -1.04367 0.00001 0.00000 0.00030 0.00030 -1.04337 D7 -2.14284 0.00004 0.00000 0.00049 0.00049 -2.14235 D8 1.39165 0.00005 0.00000 0.00102 0.00102 1.39267 D9 -0.39276 0.00001 0.00000 0.00019 0.00019 -0.39257 D10 -1.23308 -0.00003 0.00000 -0.00022 -0.00022 -1.23330 D11 3.03816 -0.00003 0.00000 -0.00029 -0.00029 3.03787 D12 0.90420 -0.00001 0.00000 0.00015 0.00015 0.90435 D13 2.93002 -0.00003 0.00000 -0.00050 -0.00050 2.92952 D14 0.91807 -0.00002 0.00000 -0.00057 -0.00057 0.91750 D15 -1.21588 -0.00001 0.00000 -0.00014 -0.00014 -1.21602 D16 0.92182 -0.00002 0.00000 -0.00022 -0.00022 0.92160 D17 -1.09013 -0.00001 0.00000 -0.00029 -0.00029 -1.09042 D18 3.05910 0.00000 0.00000 0.00015 0.00015 3.05925 D19 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D20 2.96486 0.00000 0.00000 -0.00053 -0.00053 2.96433 D21 -2.96447 0.00000 0.00000 0.00019 0.00019 -2.96429 D22 0.00037 0.00000 0.00000 -0.00028 -0.00028 0.00010 D23 0.84905 -0.00002 0.00000 -0.00044 -0.00044 0.84861 D24 2.94969 0.00004 0.00000 0.00114 0.00114 2.95084 D25 -0.60422 0.00000 0.00000 -0.00025 -0.00025 -0.60447 D26 1.04352 -0.00001 0.00000 -0.00001 -0.00001 1.04351 D27 -0.01297 0.00004 0.00000 0.00162 0.00162 -0.01135 D28 2.71631 0.00000 0.00000 0.00023 0.00023 2.71653 D29 -1.91915 -0.00001 0.00000 0.00047 0.00047 -1.91868 D30 2.14238 0.00001 0.00000 0.00017 0.00017 2.14255 D31 -1.39121 -0.00004 0.00000 -0.00120 -0.00120 -1.39241 D32 -0.90631 -0.00003 0.00000 0.00040 0.00040 -0.90591 D33 -3.03989 0.00000 0.00000 0.00080 0.00080 -3.03909 D34 1.23118 0.00000 0.00000 0.00085 0.00085 1.23203 D35 -3.06076 -0.00001 0.00000 0.00034 0.00034 -3.06042 D36 1.08884 0.00002 0.00000 0.00074 0.00074 1.08958 D37 -0.92327 0.00002 0.00000 0.00079 0.00079 -0.92248 D38 2.16601 0.00002 0.00000 0.00078 0.00078 2.16680 D39 -0.39452 0.00000 0.00000 0.00017 0.00017 -0.39435 D40 -1.98399 0.00001 0.00000 0.00071 0.00071 -1.98327 D41 1.58345 0.00000 0.00000 0.00013 0.00013 1.58358 D42 0.00145 -0.00003 0.00000 -0.00054 -0.00054 0.00091 D43 0.45722 -0.00003 0.00000 -0.00040 -0.00040 0.45682 D44 1.78721 -0.00002 0.00000 -0.00057 -0.00057 1.78664 D45 -1.79879 -0.00003 0.00000 -0.00067 -0.00067 -1.79946 D46 1.80174 -0.00002 0.00000 -0.00078 -0.00078 1.80096 D47 2.25752 -0.00001 0.00000 -0.00064 -0.00064 2.25688 D48 -2.69568 0.00000 0.00000 -0.00081 -0.00081 -2.69649 D49 0.00151 -0.00001 0.00000 -0.00091 -0.00091 0.00060 D50 -1.78562 -0.00001 0.00000 -0.00029 -0.00029 -1.78591 D51 -1.32985 -0.00001 0.00000 -0.00014 -0.00014 -1.32999 D52 0.00014 0.00000 0.00000 -0.00032 -0.00032 -0.00018 D53 2.69733 -0.00001 0.00000 -0.00041 -0.00041 2.69691 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.814832D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.1007 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,11) 2.119 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3976 -DE/DX = -0.0001 ! ! R7 R(3,13) 2.3169 -DE/DX = 0.0 ! ! R8 R(6,7) 1.382 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R12 R(7,14) 2.1198 -DE/DX = 0.0 ! ! R13 R(10,14) 2.3699 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3178 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0998 -DE/DX = -0.0001 ! ! R16 R(11,13) 1.1003 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3831 -DE/DX = -0.0003 ! ! R18 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0997 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.2139 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.024 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.3647 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.7624 -DE/DX = 0.0 ! ! A5 A(3,1,11) 88.868 -DE/DX = 0.0 ! ! A6 A(4,1,11) 101.5801 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.6545 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.156 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.4102 -DE/DX = 0.0 ! ! A10 A(1,3,13) 80.2922 -DE/DX = 0.0 ! ! A11 A(2,6,7) 121.1787 -DE/DX = 0.0 ! ! A12 A(2,6,8) 118.3958 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.6495 -DE/DX = 0.0 ! ! A14 A(6,7,9) 120.0283 -DE/DX = 0.0 ! ! A15 A(6,7,10) 121.2425 -DE/DX = 0.0 ! ! A16 A(6,7,14) 99.3033 -DE/DX = 0.0 ! ! A17 A(9,7,10) 114.7484 -DE/DX = 0.0 ! ! A18 A(9,7,14) 101.5547 -DE/DX = 0.0 ! ! A19 A(7,10,15) 80.2283 -DE/DX = 0.0 ! ! A20 A(1,11,12) 90.8674 -DE/DX = 0.0 ! ! A21 A(1,11,13) 90.2344 -DE/DX = 0.0 ! ! A22 A(1,11,14) 109.9249 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.2688 -DE/DX = 0.0 ! ! A24 A(12,11,14) 119.9555 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.0336 -DE/DX = 0.0 ! ! A26 A(3,13,11) 79.0416 -DE/DX = 0.0 ! ! A27 A(7,14,11) 109.9335 -DE/DX = 0.0 ! ! A28 A(7,14,15) 90.1683 -DE/DX = 0.0 ! ! A29 A(7,14,16) 90.8544 -DE/DX = 0.0 ! ! A30 A(10,14,11) 98.6032 -DE/DX = 0.0 ! ! A31 A(10,14,16) 117.8609 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.0384 -DE/DX = 0.0 ! ! A33 A(11,14,16) 119.9696 -DE/DX = 0.0 ! ! A34 A(15,14,16) 115.2795 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -155.6809 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 34.5908 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.6446 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -169.0838 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 109.9306 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -59.7978 -DE/DX = 0.0 ! ! D7 D(2,1,3,13) -122.7756 -DE/DX = 0.0 ! ! D8 D(4,1,3,13) 79.7356 -DE/DX = 0.0 ! ! D9 D(11,1,3,13) -22.5034 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -70.6504 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 174.0736 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 51.8067 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) 167.8779 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 52.6018 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) -69.665 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 52.8162 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -62.4598 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 175.2734 -DE/DX = 0.0 ! ! D19 D(1,2,6,7) 0.001 -DE/DX = 0.0 ! ! D20 D(1,2,6,8) 169.874 -DE/DX = 0.0 ! ! D21 D(5,2,6,7) -169.8518 -DE/DX = 0.0 ! ! D22 D(5,2,6,8) 0.0213 -DE/DX = 0.0 ! ! D23 D(1,3,13,11) 48.6468 -DE/DX = 0.0 ! ! D24 D(2,6,7,9) 169.005 -DE/DX = 0.0 ! ! D25 D(2,6,7,10) -34.6191 -DE/DX = 0.0 ! ! D26 D(2,6,7,14) 59.7891 -DE/DX = 0.0 ! ! D27 D(8,6,7,9) -0.7431 -DE/DX = 0.0 ! ! D28 D(8,6,7,10) 155.6329 -DE/DX = 0.0 ! ! D29 D(8,6,7,14) -109.9589 -DE/DX = 0.0 ! ! D30 D(6,7,10,15) 122.7495 -DE/DX = 0.0 ! ! D31 D(9,7,10,15) -79.7103 -DE/DX = 0.0 ! ! D32 D(6,7,14,11) -51.9275 -DE/DX = 0.0 ! ! D33 D(6,7,14,15) -174.173 -DE/DX = 0.0 ! ! D34 D(6,7,14,16) 70.5415 -DE/DX = 0.0 ! ! D35 D(9,7,14,11) -175.3686 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) 62.3858 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) -52.8996 -DE/DX = 0.0 ! ! D38 D(7,10,14,15) 124.1034 -DE/DX = 0.0 ! ! D39 D(1,11,13,3) -22.6042 -DE/DX = 0.0 ! ! D40 D(12,11,13,3) -113.674 -DE/DX = 0.0 ! ! D41 D(14,11,13,3) 90.7248 -DE/DX = 0.0 ! ! D42 D(1,11,14,7) 0.083 -DE/DX = 0.0 ! ! D43 D(1,11,14,10) 26.1968 -DE/DX = 0.0 ! ! D44 D(1,11,14,15) 102.3995 -DE/DX = 0.0 ! ! D45 D(1,11,14,16) -103.0631 -DE/DX = 0.0 ! ! D46 D(12,11,14,7) 103.2324 -DE/DX = 0.0 ! ! D47 D(12,11,14,10) 129.3462 -DE/DX = 0.0 ! ! D48 D(12,11,14,15) -154.4511 -DE/DX = 0.0 ! ! D49 D(12,11,14,16) 0.0863 -DE/DX = 0.0 ! ! D50 D(13,11,14,7) -102.3086 -DE/DX = 0.0 ! ! D51 D(13,11,14,10) -76.1948 -DE/DX = 0.0 ! ! D52 D(13,11,14,15) 0.008 -DE/DX = 0.0 ! ! D53 D(13,11,14,16) 154.5454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534823 -1.367884 0.503133 2 6 0 -1.320310 -0.565768 -0.302355 3 1 0 -0.215374 -1.034342 1.502299 4 1 0 -0.532070 -2.457171 0.358851 5 1 0 -1.950105 -1.025276 -1.080888 6 6 0 -1.177824 0.824582 -0.297175 7 6 0 -0.246575 1.445327 0.513536 8 1 0 -1.701153 1.407833 -1.071751 9 1 0 -0.022123 2.512264 0.376192 10 1 0 -0.001984 1.047558 1.510370 11 6 0 1.376955 -0.835598 -0.239662 12 1 0 1.176269 -1.364568 -1.182731 13 1 0 1.855281 -1.440178 0.545354 14 6 0 1.517715 0.540361 -0.236006 15 1 0 2.108201 1.031490 0.551788 16 1 0 1.427434 1.104319 -1.175791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381735 0.000000 3 H 1.100742 2.167308 0.000000 4 H 1.098804 2.153119 1.852624 0.000000 5 H 2.151633 1.101773 3.111628 2.476690 0.000000 6 C 2.420919 1.397641 2.760437 3.408412 2.152347 7 C 2.827959 2.421381 2.669716 3.915983 3.398247 8 H 3.397821 2.152233 3.846750 4.283880 2.445828 9 H 3.915932 3.408811 3.726107 4.995561 4.284201 10 H 2.670731 2.761661 2.092822 3.726944 3.847912 11 C 2.118954 2.711453 2.368426 2.575285 3.437000 12 H 2.402079 2.765149 3.042221 2.547289 3.146380 13 H 2.391569 3.401115 2.316908 2.601635 4.159058 14 C 2.898385 3.046688 2.916332 3.679766 3.897540 15 H 3.570006 3.877562 3.251175 4.379386 4.833815 16 H 3.575056 3.331993 3.800639 4.344997 3.993990 6 7 8 9 10 6 C 0.000000 7 C 1.381955 0.000000 8 H 1.101827 2.151821 0.000000 9 H 2.153448 1.098907 2.476983 0.000000 10 H 2.167841 1.100783 3.111963 1.852601 0.000000 11 C 3.047360 2.899272 3.898731 3.680336 2.917252 12 H 3.334418 3.577334 3.997259 4.346977 3.802555 13 H 3.877979 3.570007 4.834709 4.378933 3.251080 14 C 2.711172 2.119787 3.436872 2.575711 2.369929 15 H 3.400222 2.391170 4.157967 2.600347 2.317762 16 H 2.763619 2.402586 3.144996 2.547974 3.043340 11 12 13 14 15 11 C 0.000000 12 H 1.099756 0.000000 13 H 1.100255 1.858239 0.000000 14 C 1.383145 2.154444 2.155692 0.000000 15 H 2.155721 3.101314 2.484584 1.100228 0.000000 16 H 2.154568 2.481640 3.101590 1.099725 1.858299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379939 -1.414774 0.512423 2 6 0 -1.253100 -0.702226 -0.286987 3 1 0 -0.087254 -1.046015 1.507403 4 1 0 -0.264542 -2.498298 0.370891 5 1 0 -1.839018 -1.227959 -1.057836 6 6 0 -1.256984 0.695409 -0.286806 7 6 0 -0.387854 1.413174 0.512711 8 1 0 -1.846210 1.217858 -1.057443 9 1 0 -0.277769 2.497246 0.370355 10 1 0 -0.093035 1.046799 1.507987 11 6 0 1.458081 -0.687908 -0.251329 12 1 0 1.304528 -1.238380 -1.190939 13 1 0 2.004891 -1.236244 0.530264 14 6 0 1.453973 0.695230 -0.252618 15 1 0 1.997580 1.248327 0.527815 16 1 0 1.295768 1.243243 -1.192857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765944 3.8579744 2.4543566 ********************************************************************** 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 -- -1.36474 -1.17067 -1.10548 -0.89138 -0.80925 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58395 -0.53125 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43859 -0.42478 Alpha occ. eigenvalues -- -0.32496 -0.32393 Alpha virt. eigenvalues -- 0.02317 0.03374 0.10684 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16106 0.16359 0.16854 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18948 0.19150 0.20519 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21906 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169097 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165194 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890087 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897576 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165060 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169230 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878530 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890044 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212163 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892075 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 0.895325 0.000000 0.000000 0.000000 14 C 0.000000 4.212214 0.000000 0.000000 15 H 0.000000 0.000000 0.895285 0.000000 16 H 0.000000 0.000000 0.000000 0.892054 Mulliken charges: 1 1 C -0.169097 2 C -0.165194 3 H 0.109913 4 H 0.102424 5 H 0.121505 6 C -0.165060 7 C -0.169230 8 H 0.121470 9 H 0.102428 10 H 0.109956 11 C -0.212163 12 H 0.107925 13 H 0.104675 14 C -0.212214 15 H 0.104715 16 H 0.107946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043240 2 C -0.043689 6 C -0.043590 7 C 0.043154 11 C 0.000438 14 C 0.000447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5469 Y= 0.0021 Z= 0.1260 Tot= 0.5612 N-N= 1.421994391831D+02 E-N=-2.403674389804D+02 KE=-2.140058005021D+01 1|1| IMPERIAL COLLEGE-CHWS-127|FTS|RAM1|ZDO|C6H10|DAW11|03-Dec-2013|0| |# opt=(ts,modredundant) freq ram1 geom=connectivity||Diels Alder TS O PT 2||0,1|C,-0.5348226663,-1.3678840368,0.5031326551|C,-1.3203098703,- 0.5657676005,-0.3023554944|H,-0.2153743961,-1.0343415492,1.5022994679| H,-0.5320703933,-2.4571712059,0.3588510432|H,-1.9501049027,-1.02527580 13,-1.0808882901|C,-1.1778241935,0.824581844,-0.2971746857|C,-0.246575 1329,1.4453269303,0.5135358273|H,-1.7011528392,1.4078325742,-1.0717507 791|H,-0.0221231089,2.5122636654,0.3761915757|H,-0.0019844558,1.047557 7288,1.5103695213|C,1.3769550895,-0.8355981613,-0.2396617269|H,1.17626 92018,-1.3645679007,-1.1827309609|H,1.8552806666,-1.4401782106,0.54535 39555|C,1.5177152044,0.5403611,-0.2360057543|H,2.1082013661,1.03149034 71,0.5517881732|H,1.4274344305,1.1043192765,-1.1757905276||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.1116554|RMSD=6.494e-009|RMSF=8.037e-005|D ipole=0.2135356,-0.0218451,0.0517198|PG=C01 [X(C6H10)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:14:47 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.chk" -------------------- Diels Alder TS OPT 2 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5348226663,-1.3678840368,0.5031326551 C,0,-1.3203098703,-0.5657676005,-0.3023554944 H,0,-0.2153743961,-1.0343415492,1.5022994679 H,0,-0.5320703933,-2.4571712059,0.3588510432 H,0,-1.9501049027,-1.0252758013,-1.0808882901 C,0,-1.1778241935,0.824581844,-0.2971746857 C,0,-0.2465751329,1.4453269303,0.5135358273 H,0,-1.7011528392,1.4078325742,-1.0717507791 H,0,-0.0221231089,2.5122636654,0.3761915757 H,0,-0.0019844558,1.0475577288,1.5103695213 C,0,1.3769550895,-0.8355981613,-0.2396617269 H,0,1.1762692018,-1.3645679007,-1.1827309609 H,0,1.8552806666,-1.4401782106,0.5453539555 C,0,1.5177152044,0.5403611,-0.2360057543 H,0,2.1082013661,1.0314903471,0.5517881732 H,0,1.4274344305,1.1043192765,-1.1757905276 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1007 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.119 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3976 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3169 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.382 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.1198 calculate D2E/DX2 analytically ! ! R13 R(10,14) 2.3699 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3178 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0998 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.1003 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3831 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.2139 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.024 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.3647 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.7624 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 88.868 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 101.5801 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.6545 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.156 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.4102 calculate D2E/DX2 analytically ! ! A10 A(1,3,13) 80.2922 calculate D2E/DX2 analytically ! ! A11 A(2,6,7) 121.1787 calculate D2E/DX2 analytically ! ! A12 A(2,6,8) 118.3958 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.6495 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 120.0283 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 121.2425 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 99.3033 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 114.7484 calculate D2E/DX2 analytically ! ! A18 A(9,7,14) 101.5547 calculate D2E/DX2 analytically ! ! A19 A(7,10,15) 80.2283 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 90.8674 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 90.2344 calculate D2E/DX2 analytically ! ! A22 A(1,11,14) 109.9249 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 115.2688 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 119.9555 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.0336 calculate D2E/DX2 analytically ! ! A26 A(3,13,11) 79.0416 calculate D2E/DX2 analytically ! ! A27 A(7,14,11) 109.9335 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 90.1683 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 90.8544 calculate D2E/DX2 analytically ! ! A30 A(10,14,11) 98.6032 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 117.8609 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.0384 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 119.9696 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 115.2795 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -155.6809 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 34.5908 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.6446 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -169.0838 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) 109.9306 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) -59.7978 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,13) -122.7756 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,13) 79.7356 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,13) -22.5034 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -70.6504 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 174.0736 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) 51.8067 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) 167.8779 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 52.6018 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) -69.665 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) 52.8162 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) -62.4598 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) 175.2734 calculate D2E/DX2 analytically ! ! D19 D(1,2,6,7) 0.001 calculate D2E/DX2 analytically ! ! D20 D(1,2,6,8) 169.874 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,7) -169.8518 calculate D2E/DX2 analytically ! ! D22 D(5,2,6,8) 0.0213 calculate D2E/DX2 analytically ! ! D23 D(1,3,13,11) 48.6468 calculate D2E/DX2 analytically ! ! D24 D(2,6,7,9) 169.005 calculate D2E/DX2 analytically ! ! D25 D(2,6,7,10) -34.6191 calculate D2E/DX2 analytically ! ! D26 D(2,6,7,14) 59.7891 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,9) -0.7431 calculate D2E/DX2 analytically ! ! D28 D(8,6,7,10) 155.6329 calculate D2E/DX2 analytically ! ! D29 D(8,6,7,14) -109.9589 calculate D2E/DX2 analytically ! ! D30 D(6,7,10,15) 122.7495 calculate D2E/DX2 analytically ! ! D31 D(9,7,10,15) -79.7103 calculate D2E/DX2 analytically ! ! D32 D(6,7,14,11) -51.9275 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,15) -174.173 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,16) 70.5415 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,11) -175.3686 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) 62.3858 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) -52.8996 calculate D2E/DX2 analytically ! ! D38 D(7,10,14,15) 124.1034 calculate D2E/DX2 analytically ! ! D39 D(1,11,13,3) -22.6042 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,3) -113.674 calculate D2E/DX2 analytically ! ! D41 D(14,11,13,3) 90.7248 calculate D2E/DX2 analytically ! ! D42 D(1,11,14,7) 0.083 calculate D2E/DX2 analytically ! ! D43 D(1,11,14,10) 26.1968 calculate D2E/DX2 analytically ! ! D44 D(1,11,14,15) 102.3995 calculate D2E/DX2 analytically ! ! D45 D(1,11,14,16) -103.0631 calculate D2E/DX2 analytically ! ! D46 D(12,11,14,7) 103.2324 calculate D2E/DX2 analytically ! ! D47 D(12,11,14,10) 129.3462 calculate D2E/DX2 analytically ! ! D48 D(12,11,14,15) -154.4511 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,16) 0.0863 calculate D2E/DX2 analytically ! ! D50 D(13,11,14,7) -102.3086 calculate D2E/DX2 analytically ! ! D51 D(13,11,14,10) -76.1948 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,15) 0.008 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,16) 154.5454 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534823 -1.367884 0.503133 2 6 0 -1.320310 -0.565768 -0.302355 3 1 0 -0.215374 -1.034342 1.502299 4 1 0 -0.532070 -2.457171 0.358851 5 1 0 -1.950105 -1.025276 -1.080888 6 6 0 -1.177824 0.824582 -0.297175 7 6 0 -0.246575 1.445327 0.513536 8 1 0 -1.701153 1.407833 -1.071751 9 1 0 -0.022123 2.512264 0.376192 10 1 0 -0.001984 1.047558 1.510370 11 6 0 1.376955 -0.835598 -0.239662 12 1 0 1.176269 -1.364568 -1.182731 13 1 0 1.855281 -1.440178 0.545354 14 6 0 1.517715 0.540361 -0.236006 15 1 0 2.108201 1.031490 0.551788 16 1 0 1.427434 1.104319 -1.175791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381735 0.000000 3 H 1.100742 2.167308 0.000000 4 H 1.098804 2.153119 1.852624 0.000000 5 H 2.151633 1.101773 3.111628 2.476690 0.000000 6 C 2.420919 1.397641 2.760437 3.408412 2.152347 7 C 2.827959 2.421381 2.669716 3.915983 3.398247 8 H 3.397821 2.152233 3.846750 4.283880 2.445828 9 H 3.915932 3.408811 3.726107 4.995561 4.284201 10 H 2.670731 2.761661 2.092822 3.726944 3.847912 11 C 2.118954 2.711453 2.368426 2.575285 3.437000 12 H 2.402079 2.765149 3.042221 2.547289 3.146380 13 H 2.391569 3.401115 2.316908 2.601635 4.159058 14 C 2.898385 3.046688 2.916332 3.679766 3.897540 15 H 3.570006 3.877562 3.251175 4.379386 4.833815 16 H 3.575056 3.331993 3.800639 4.344997 3.993990 6 7 8 9 10 6 C 0.000000 7 C 1.381955 0.000000 8 H 1.101827 2.151821 0.000000 9 H 2.153448 1.098907 2.476983 0.000000 10 H 2.167841 1.100783 3.111963 1.852601 0.000000 11 C 3.047360 2.899272 3.898731 3.680336 2.917252 12 H 3.334418 3.577334 3.997259 4.346977 3.802555 13 H 3.877979 3.570007 4.834709 4.378933 3.251080 14 C 2.711172 2.119787 3.436872 2.575711 2.369929 15 H 3.400222 2.391170 4.157967 2.600347 2.317762 16 H 2.763619 2.402586 3.144996 2.547974 3.043340 11 12 13 14 15 11 C 0.000000 12 H 1.099756 0.000000 13 H 1.100255 1.858239 0.000000 14 C 1.383145 2.154444 2.155692 0.000000 15 H 2.155721 3.101314 2.484584 1.100228 0.000000 16 H 2.154568 2.481640 3.101590 1.099725 1.858299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379939 -1.414774 0.512423 2 6 0 -1.253100 -0.702226 -0.286987 3 1 0 -0.087254 -1.046015 1.507403 4 1 0 -0.264542 -2.498298 0.370891 5 1 0 -1.839018 -1.227959 -1.057836 6 6 0 -1.256984 0.695409 -0.286806 7 6 0 -0.387854 1.413174 0.512711 8 1 0 -1.846210 1.217858 -1.057443 9 1 0 -0.277769 2.497246 0.370355 10 1 0 -0.093035 1.046799 1.507987 11 6 0 1.458081 -0.687908 -0.251329 12 1 0 1.304528 -1.238380 -1.190939 13 1 0 2.004891 -1.236244 0.530264 14 6 0 1.453973 0.695230 -0.252618 15 1 0 1.997580 1.248327 0.527815 16 1 0 1.295768 1.243243 -1.192857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765944 3.8579744 2.4543566 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 142.1994391831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\TS\DW_TS_OPT2_FROZEN.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) = 0.111655385328 A.U. after 2 cycles NFock= 1 Conv=0.87D-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=5.78D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.25D-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=9.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.84D-07 Max=2.51D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.24D-08 Max=4.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.05D-09 Max=5.90D-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 -- -1.36474 -1.17067 -1.10548 -0.89138 -0.80925 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58395 -0.53125 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43859 -0.42478 Alpha occ. eigenvalues -- -0.32496 -0.32393 Alpha virt. eigenvalues -- 0.02317 0.03374 0.10684 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16106 0.16359 0.16854 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18948 0.19150 0.20519 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21906 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169097 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165194 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890087 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897576 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165060 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169230 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878530 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890044 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212163 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892075 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 0.895325 0.000000 0.000000 0.000000 14 C 0.000000 4.212214 0.000000 0.000000 15 H 0.000000 0.000000 0.895285 0.000000 16 H 0.000000 0.000000 0.000000 0.892054 Mulliken charges: 1 1 C -0.169097 2 C -0.165194 3 H 0.109913 4 H 0.102424 5 H 0.121505 6 C -0.165060 7 C -0.169230 8 H 0.121470 9 H 0.102428 10 H 0.109956 11 C -0.212163 12 H 0.107925 13 H 0.104675 14 C -0.212214 15 H 0.104715 16 H 0.107946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043240 2 C -0.043689 6 C -0.043590 7 C 0.043154 11 C 0.000438 14 C 0.000447 APT charges: 1 1 C -0.032876 2 C -0.169088 3 H 0.044882 4 H 0.067414 5 H 0.101604 6 C -0.168767 7 C -0.033109 8 H 0.101524 9 H 0.067367 10 H 0.044977 11 C -0.129034 12 H 0.052297 13 H 0.064681 14 C -0.128917 15 H 0.064744 16 H 0.052263 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079419 2 C -0.067484 6 C -0.067243 7 C 0.079235 11 C -0.012056 14 C -0.011911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5469 Y= 0.0021 Z= 0.1260 Tot= 0.5612 N-N= 1.421994391831D+02 E-N=-2.403674389751D+02 KE=-2.140058005169D+01 Exact polarizability: 66.768 -0.026 74.352 8.390 0.031 41.037 Approx polarizability: 55.352 -0.023 63.263 7.302 0.025 28.374 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 --- -956.0564 -0.0340 -0.0074 -0.0032 3.7345 7.4718 Low frequencies --- 9.6287 148.5532 246.9563 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3276675 1.3987507 1.2372049 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 -- -956.0564 148.5494 246.9563 Red. masses -- 6.2313 1.9533 4.8574 Frc consts -- 3.3558 0.0254 0.1745 IR Inten -- 5.5680 0.2706 0.3376 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 0.25 0.16 -0.09 2 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 0.08 -0.05 3 1 -0.27 -0.08 0.16 -0.10 -0.12 -0.02 0.07 0.14 -0.02 4 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 0.25 0.15 -0.06 5 1 -0.12 -0.05 0.13 0.02 0.09 -0.11 0.22 0.04 -0.09 6 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 0.08 0.05 7 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 -0.25 0.16 0.09 8 1 -0.12 0.05 0.13 -0.02 0.08 0.11 -0.22 0.03 0.09 9 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 0.11 -0.12 0.02 -0.07 0.14 0.02 11 6 -0.29 -0.13 0.12 0.06 0.02 0.17 0.03 -0.23 0.03 12 1 0.22 0.06 -0.09 0.22 -0.23 0.29 0.20 -0.27 0.02 13 1 0.21 0.06 -0.09 0.02 0.26 0.37 0.14 -0.15 0.03 14 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 -0.03 -0.23 -0.03 15 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 -0.14 -0.15 -0.03 16 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 -0.20 -0.27 -0.02 4 5 6 A A A Frequencies -- 272.4275 390.2230 422.1961 Red. masses -- 2.8240 2.8266 2.0624 Frc consts -- 0.1235 0.2536 0.2166 IR Inten -- 0.4644 0.0438 2.4884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 2 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.02 0.12 3 1 -0.12 0.12 0.14 -0.02 0.47 -0.02 0.28 -0.02 -0.12 4 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.08 -0.01 -0.07 5 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 -0.01 0.35 6 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 7 6 -0.03 -0.03 0.15 0.01 -0.24 0.05 -0.04 0.00 0.05 8 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 12 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 13 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 15 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.01 16 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 7 8 9 A A A Frequencies -- 506.2248 629.7180 685.7579 Red. masses -- 3.5607 2.0821 1.0988 Frc consts -- 0.5376 0.4865 0.3045 IR Inten -- 0.8519 0.5506 1.3079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 0.01 2 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 3 1 -0.02 0.18 -0.02 0.09 -0.48 0.19 -0.01 0.03 0.01 4 1 -0.15 -0.01 0.23 -0.13 -0.05 -0.31 0.00 0.00 0.05 5 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 6 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 7 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 8 1 -0.25 0.06 0.25 -0.24 0.02 -0.06 0.03 0.00 0.00 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 13 1 0.25 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 14 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 16 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 10 11 12 A A A Frequencies -- 729.5183 816.7035 876.5603 Red. masses -- 1.1437 1.2522 1.0229 Frc consts -- 0.3586 0.4921 0.4631 IR Inten -- 20.2717 0.3720 0.3691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 2 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 3 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.03 -0.01 -0.01 4 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 5 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 6 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 7 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 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 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 10 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.03 0.01 -0.01 11 6 0.02 0.00 -0.02 -0.03 0.01 0.02 -0.01 0.00 -0.02 12 1 0.00 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 13 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 14 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 15 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 16 1 0.00 -0.01 -0.02 0.04 -0.01 -0.03 -0.09 0.42 0.26 13 14 15 A A A Frequencies -- 916.0376 923.1633 938.5964 Red. masses -- 1.2172 1.1501 1.0717 Frc consts -- 0.6018 0.5775 0.5563 IR Inten -- 2.6044 28.8676 0.9568 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.02 -0.01 0.03 0.00 0.00 0.01 2 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 3 1 0.35 0.20 -0.20 -0.24 0.00 0.09 -0.05 0.00 0.02 4 1 0.31 0.05 -0.02 0.38 0.05 -0.13 -0.01 -0.01 0.03 5 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 0.01 -0.02 0.03 6 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 7 6 0.03 -0.01 -0.05 -0.02 0.01 0.03 0.00 0.00 -0.01 8 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 -0.01 -0.02 -0.03 9 1 0.31 -0.05 -0.02 0.38 -0.05 -0.13 0.01 -0.01 -0.03 10 1 0.35 -0.19 -0.20 -0.24 0.00 0.09 0.06 0.00 -0.03 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.27 0.00 0.09 -0.10 -0.04 0.04 0.49 0.04 -0.14 13 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.23 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 15 1 -0.29 0.05 0.13 -0.09 -0.01 0.05 0.42 -0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.03 0.14 16 17 18 A A A Frequencies -- 984.2421 992.5077 1046.2509 Red. masses -- 1.4584 1.2843 1.0831 Frc consts -- 0.8324 0.7454 0.6985 IR Inten -- 4.6387 2.4878 1.3612 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 2 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 3 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 4 1 -0.15 -0.02 0.06 0.27 -0.11 0.42 0.27 0.06 -0.16 5 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 6 6 0.11 -0.02 -0.08 -0.03 0.03 0.03 -0.01 0.00 0.00 7 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 8 1 -0.49 0.04 0.42 0.02 -0.13 -0.13 -0.04 -0.02 0.01 9 1 0.16 -0.02 -0.05 0.26 0.11 0.42 -0.27 0.06 0.16 10 1 -0.17 0.01 0.07 -0.29 -0.29 -0.07 -0.36 0.09 0.15 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.02 12 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.10 13 1 0.01 0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.02 15 1 -0.01 0.02 0.00 0.12 -0.03 -0.05 0.32 -0.06 -0.17 16 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5105 1100.6433 1101.1384 Red. masses -- 1.5756 1.2114 1.3542 Frc consts -- 1.0999 0.8647 0.9674 IR Inten -- 0.0984 34.1307 1.1779 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.05 -0.05 -0.01 0.04 0.06 0.06 -0.03 2 6 0.01 0.06 0.08 0.00 -0.02 -0.03 -0.02 -0.03 -0.01 3 1 -0.36 0.22 -0.02 0.29 0.02 -0.08 -0.30 -0.19 0.16 4 1 0.21 -0.11 0.36 0.20 0.04 -0.12 -0.42 -0.01 0.01 5 1 0.01 0.21 -0.02 -0.01 -0.07 0.01 0.00 -0.13 0.04 6 6 -0.02 0.06 -0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 7 6 -0.04 -0.09 0.05 -0.07 0.03 0.05 -0.04 0.06 0.01 8 1 -0.01 0.21 0.02 -0.01 0.02 0.00 0.00 -0.14 -0.04 9 1 -0.21 -0.11 -0.36 0.33 -0.04 -0.12 0.32 0.01 0.04 10 1 0.37 0.23 0.02 0.37 -0.08 -0.13 0.17 -0.17 -0.12 11 6 0.04 0.01 -0.01 -0.03 0.00 0.02 0.08 0.02 -0.03 12 1 -0.19 -0.02 0.04 0.29 0.10 -0.10 -0.37 -0.06 0.10 13 1 -0.12 -0.04 0.06 0.26 0.07 -0.13 -0.33 -0.12 0.16 14 6 -0.04 0.01 0.01 -0.06 0.01 0.03 -0.07 0.01 0.02 15 1 0.12 -0.04 -0.06 0.35 -0.10 -0.17 0.21 -0.08 -0.10 16 1 0.20 -0.01 -0.04 0.40 -0.11 -0.12 0.23 -0.02 -0.05 22 23 24 A A A Frequencies -- 1170.7548 1208.1721 1267.9227 Red. masses -- 1.4779 1.1963 1.1695 Frc consts -- 1.1935 1.0288 1.1077 IR Inten -- 0.0778 0.2413 0.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 2 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 3 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.17 0.10 4 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 5 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.27 0.56 -0.22 6 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 7 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 8 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 9 1 -0.02 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 13 1 -0.12 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 16 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6958 1371.0396 1393.0719 Red. masses -- 1.1963 1.2516 1.1025 Frc consts -- 1.2916 1.3862 1.2606 IR Inten -- 0.0209 0.4119 0.7132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 2 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 3 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 4 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.02 -0.41 5 1 0.09 -0.13 0.10 0.15 -0.18 0.13 -0.04 0.13 -0.03 6 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 7 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 8 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 9 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.41 10 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 11 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.06 0.15 -0.09 13 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.16 0.11 14 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 15 1 0.09 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.16 -0.11 16 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.06 0.15 0.09 28 29 30 A A A Frequencies -- 1395.7201 1484.1315 1540.0448 Red. masses -- 1.1157 1.8363 3.7852 Frc consts -- 1.2806 2.3831 5.2894 IR Inten -- 0.3124 0.9714 3.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 2 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 3 1 -0.07 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 4 1 -0.09 0.01 -0.16 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 5 1 -0.02 0.06 -0.01 -0.09 0.07 -0.12 -0.12 0.05 -0.06 6 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 7 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.03 -0.01 8 1 0.02 0.06 0.01 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 9 1 0.09 0.01 0.16 -0.20 0.03 -0.43 -0.21 0.00 -0.09 10 1 0.07 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 1 0.16 -0.38 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 13 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 14 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 15 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 16 1 -0.16 -0.38 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 31 32 33 A A A Frequencies -- 1689.7564 1719.8716 3144.2609 Red. masses -- 6.6543 8.8620 1.0980 Frc consts -- 11.1944 15.4445 6.3957 IR Inten -- 3.8891 0.0623 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.18 0.20 0.10 -0.15 0.12 0.00 0.01 0.01 2 6 -0.23 0.20 -0.22 -0.14 0.43 -0.12 0.00 0.00 0.00 3 1 0.06 0.21 0.09 0.12 0.18 0.00 -0.05 -0.05 -0.15 4 1 -0.04 -0.16 -0.16 0.08 -0.11 0.03 0.01 -0.07 0.00 5 1 0.05 -0.36 -0.01 0.07 -0.01 -0.01 0.04 0.04 0.05 6 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 7 6 -0.19 -0.19 -0.20 0.09 0.14 0.12 0.00 0.01 -0.01 8 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 10 1 -0.07 0.21 -0.09 0.12 -0.17 -0.01 0.05 -0.06 0.16 11 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 12 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 13 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.35 14 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 15 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.24 -0.26 -0.34 16 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 34 35 36 A A A Frequencies -- 3149.2761 3150.7839 3173.7972 Red. masses -- 1.0937 1.0914 1.1091 Frc consts -- 6.3912 6.3835 6.5821 IR Inten -- 2.9778 0.8229 7.7186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.02 0.01 0.02 0.00 0.00 0.00 3 1 0.14 0.16 0.45 0.16 0.18 0.53 0.00 0.00 -0.02 4 1 -0.04 0.26 0.02 -0.04 0.32 0.02 0.01 -0.05 -0.01 5 1 -0.11 -0.10 -0.14 -0.20 -0.18 -0.26 0.03 0.03 0.04 6 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 7 6 -0.01 0.04 -0.05 0.01 -0.03 0.03 0.00 0.00 0.00 8 1 -0.16 0.15 -0.21 0.17 -0.15 0.21 0.04 -0.03 0.05 9 1 -0.04 -0.34 0.02 0.03 0.23 -0.02 0.01 0.05 -0.01 10 1 0.18 -0.20 0.58 -0.11 0.13 -0.38 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.06 12 1 -0.01 -0.03 -0.04 0.01 0.07 0.11 -0.05 -0.22 -0.34 13 1 -0.04 0.04 -0.05 0.07 -0.07 0.10 -0.28 0.30 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 15 1 -0.01 -0.01 -0.02 -0.08 -0.08 -0.11 -0.28 -0.30 -0.39 16 1 0.00 0.00 0.00 -0.02 0.07 -0.11 -0.05 0.22 -0.34 37 38 39 A A A Frequencies -- 3174.8320 3183.6958 3186.6747 Red. masses -- 1.0850 1.0854 1.0505 Frc consts -- 6.4433 6.4820 6.2853 IR Inten -- 12.4130 42.6541 17.8126 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.01 2 6 0.02 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.01 3 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 -0.02 -0.03 -0.07 4 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 5 1 -0.32 -0.28 -0.41 0.35 0.32 0.46 -0.06 -0.05 -0.07 6 6 -0.03 0.03 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.01 7 6 -0.01 0.02 -0.02 0.00 0.01 -0.02 0.00 0.00 0.01 8 1 0.34 -0.29 0.44 0.34 -0.30 0.44 -0.05 0.05 -0.07 9 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 10 1 0.08 -0.08 0.26 0.06 -0.07 0.21 -0.02 0.03 -0.07 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 12 1 0.00 -0.01 -0.02 -0.01 -0.03 -0.06 -0.08 -0.28 -0.49 13 1 0.00 0.00 0.00 0.05 -0.05 0.08 0.20 -0.19 0.30 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 15 1 0.00 0.01 0.01 0.05 0.05 0.08 0.19 0.19 0.29 16 1 0.00 -0.02 0.03 -0.01 0.03 -0.06 -0.09 0.27 -0.48 40 41 42 A A A Frequencies -- 3195.7098 3197.9182 3198.4584 Red. masses -- 1.0512 1.0540 1.0521 Frc consts -- 6.3252 6.3508 6.3413 IR Inten -- 0.5917 11.3583 35.3729 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.02 -0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 -0.08 -0.20 0.05 0.08 0.17 -0.10 -0.15 -0.35 4 1 -0.04 0.35 0.05 0.04 -0.39 -0.06 -0.07 0.66 0.09 5 1 -0.01 -0.01 -0.02 -0.03 -0.03 -0.04 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 -0.02 -0.02 -0.04 -0.02 -0.01 -0.01 -0.01 8 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.03 0.04 9 1 0.05 0.47 -0.07 0.07 0.69 -0.10 0.01 0.13 -0.02 10 1 0.07 -0.11 0.25 0.10 -0.15 0.35 0.03 -0.04 0.10 11 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 12 1 -0.06 -0.19 -0.33 0.02 0.07 0.12 0.05 0.16 0.28 13 1 0.17 -0.16 0.25 -0.05 0.05 -0.08 -0.16 0.16 -0.23 14 6 0.01 0.03 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.00 15 1 -0.16 -0.16 -0.24 0.13 0.12 0.18 0.13 0.13 0.19 16 1 0.06 -0.18 0.32 -0.04 0.12 -0.21 -0.05 0.14 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 412.36200 467.79502 735.32152 X 0.99964 -0.00118 0.02690 Y 0.00118 1.00000 0.00008 Z -0.02690 -0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18515 0.11779 Rotational constants (GHZ): 4.37659 3.85797 2.45436 1 imaginary frequencies ignored. Zero-point vibrational energy 371832.3 (Joules/Mol) 88.87006 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 213.73 355.31 391.96 561.44 607.45 (Kelvin) 728.34 906.02 986.65 1049.61 1175.05 1261.17 1317.97 1328.22 1350.43 1416.10 1428.00 1505.32 1566.12 1583.58 1584.29 1684.45 1738.29 1824.26 1947.66 1972.62 2004.32 2008.13 2135.33 2215.78 2431.18 2474.51 4523.88 4531.10 4533.27 4566.38 4567.87 4580.62 4584.91 4597.91 4601.09 4601.86 Zero-point correction= 0.141623 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112370 Sum of electronic and zero-point Energies= 0.253279 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.881 76.548 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.919 10.966 Vibration 1 0.618 1.904 2.691 Vibration 2 0.661 1.768 1.752 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.491 0.999 Vibration 5 0.785 1.422 0.885 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.205734D-51 -51.686693 -119.013009 Total V=0 0.285389D+14 13.455437 30.982290 Vib (Bot) 0.522105D-64 -64.282242 -148.015333 Vib (Bot) 1 0.136556D+01 0.135312 0.311567 Vib (Bot) 2 0.791443D+00 -0.101580 -0.233898 Vib (Bot) 3 0.708525D+00 -0.149645 -0.344571 Vib (Bot) 4 0.460000D+00 -0.337242 -0.776529 Vib (Bot) 5 0.415196D+00 -0.381746 -0.879004 Vib (Bot) 6 0.322866D+00 -0.490977 -1.130517 Vib (V=0) 0.724249D+01 0.859888 1.979965 Vib (V=0) 1 0.195422D+01 0.290974 0.669992 Vib (V=0) 2 0.143615D+01 0.157201 0.361968 Vib (V=0) 3 0.136718D+01 0.135827 0.312753 Vib (V=0) 4 0.117941D+01 0.071665 0.165015 Vib (V=0) 5 0.114991D+01 0.060665 0.139687 Vib (V=0) 6 0.109518D+01 0.039487 0.090921 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134819D+06 5.129752 11.811691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137680 -0.000073280 0.000071823 2 6 -0.000021912 0.000253423 -0.000050560 3 1 0.000015165 -0.000051457 0.000054373 4 1 -0.000041602 -0.000049388 0.000010835 5 1 -0.000030914 0.000011351 -0.000020904 6 6 0.000030340 -0.000037099 0.000066496 7 6 0.000020696 -0.000083091 -0.000134085 8 1 0.000014082 -0.000004132 -0.000007206 9 1 -0.000091814 -0.000010785 0.000018626 10 1 0.000025848 0.000014214 -0.000034984 11 6 0.000061955 0.000257226 -0.000097671 12 1 -0.000006760 -0.000007264 0.000069058 13 1 -0.000045067 0.000080002 -0.000002627 14 6 -0.000049709 -0.000230589 0.000002884 15 1 -0.000040934 -0.000065491 -0.000003856 16 1 0.000022947 -0.000003640 0.000057800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257226 RMS 0.000080368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000282176 RMS 0.000043080 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 --- -0.08225 0.00155 0.00763 0.00902 0.01087 Eigenvalues --- 0.01174 0.01401 0.01774 0.02055 0.02116 Eigenvalues --- 0.02351 0.02543 0.02681 0.02855 0.03298 Eigenvalues --- 0.03570 0.04242 0.04370 0.04555 0.04995 Eigenvalues --- 0.05292 0.06152 0.06660 0.07690 0.09484 Eigenvalues --- 0.11520 0.11586 0.14909 0.29753 0.30222 Eigenvalues --- 0.32656 0.33075 0.35342 0.35946 0.36007 Eigenvalues --- 0.36237 0.36429 0.36613 0.45547 0.58698 Eigenvalues --- 0.59847 0.71787 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D28 A19 1 0.52872 0.52732 0.18068 0.17113 0.16496 D53 R17 D48 R13 D2 1 0.15759 -0.14738 -0.14597 0.14564 -0.14287 Angle between quadratic step and forces= 70.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084391 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 0.00017 0.00000 0.00024 0.00024 2.61134 R2 2.08010 0.00003 0.00000 0.00005 0.00005 2.08015 R3 2.07644 0.00005 0.00000 0.00015 0.00015 2.07659 R4 4.00424 0.00000 0.00000 0.00059 0.00059 4.00483 R5 2.08205 0.00003 0.00000 0.00013 0.00013 2.08218 R6 2.64116 -0.00014 0.00000 -0.00031 -0.00031 2.64085 R7 4.37832 -0.00002 0.00000 -0.00224 -0.00224 4.37608 R8 2.61152 -0.00014 0.00000 -0.00018 -0.00018 2.61134 R9 2.08215 0.00000 0.00000 0.00003 0.00003 2.08218 R10 2.07663 -0.00003 0.00000 -0.00004 -0.00004 2.07659 R11 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 R12 4.00582 0.00000 0.00000 -0.00099 -0.00099 4.00483 R13 4.47852 -0.00003 0.00000 -0.00224 -0.00224 4.47628 R14 4.37994 -0.00002 0.00000 -0.00386 -0.00386 4.37608 R15 2.07824 -0.00005 0.00000 -0.00023 -0.00023 2.07801 R16 2.07918 -0.00003 0.00000 -0.00007 -0.00007 2.07911 R17 2.61377 -0.00028 0.00000 -0.00044 -0.00044 2.61333 R18 2.07913 -0.00005 0.00000 -0.00002 -0.00002 2.07911 R19 2.07818 -0.00005 0.00000 -0.00017 -0.00017 2.07801 A1 2.11558 0.00000 0.00000 0.00057 0.00057 2.11615 A2 2.09481 0.00001 0.00000 -0.00043 -0.00043 2.09438 A3 1.73424 -0.00004 0.00000 -0.00045 -0.00045 1.73379 A4 2.00298 -0.00001 0.00000 -0.00033 -0.00033 2.00265 A5 1.55104 0.00002 0.00000 0.00003 0.00003 1.55107 A6 1.77291 0.00003 0.00000 0.00101 0.00101 1.77392 A7 2.08837 0.00003 0.00000 -0.00016 -0.00016 2.08820 A8 2.11457 0.00000 0.00000 0.00049 0.00049 2.11506 A9 2.06665 -0.00002 0.00000 -0.00030 -0.00030 2.06635 A10 1.40136 -0.00002 0.00000 0.00030 0.00030 1.40167 A11 2.11497 -0.00002 0.00000 0.00010 0.00010 2.11506 A12 2.06640 0.00001 0.00000 -0.00005 -0.00005 2.06635 A13 2.08828 0.00001 0.00000 -0.00008 -0.00008 2.08820 A14 2.09489 -0.00003 0.00000 -0.00051 -0.00051 2.09438 A15 2.11608 0.00001 0.00000 0.00007 0.00007 2.11615 A16 1.73317 0.00003 0.00000 0.00062 0.00062 1.73379 A17 2.00274 0.00001 0.00000 -0.00009 -0.00009 2.00265 A18 1.77246 0.00004 0.00000 0.00146 0.00146 1.77392 A19 1.40025 0.00001 0.00000 0.00142 0.00142 1.40167 A20 1.58593 0.00000 0.00000 -0.00016 -0.00016 1.58578 A21 1.57489 -0.00002 0.00000 -0.00101 -0.00101 1.57387 A22 1.91855 0.00001 0.00000 0.00029 0.00029 1.91884 A23 2.01182 0.00000 0.00000 0.00017 0.00017 2.01199 A24 2.09362 0.00001 0.00000 0.00093 0.00093 2.09455 A25 2.09498 -0.00001 0.00000 -0.00074 -0.00074 2.09424 A26 1.37954 0.00004 0.00000 0.00131 0.00131 1.38085 A27 1.91870 0.00002 0.00000 0.00014 0.00014 1.91884 A28 1.57373 0.00002 0.00000 0.00014 0.00014 1.57387 A29 1.58571 -0.00002 0.00000 0.00007 0.00007 1.58578 A30 1.72095 0.00001 0.00000 0.00065 0.00065 1.72160 A31 2.05706 -0.00002 0.00000 0.00005 0.00005 2.05711 A32 2.09507 -0.00004 0.00000 -0.00083 -0.00083 2.09424 A33 2.09386 0.00003 0.00000 0.00069 0.00069 2.09455 A34 2.01201 0.00000 0.00000 -0.00001 -0.00001 2.01199 D1 -2.71714 0.00001 0.00000 0.00063 0.00063 -2.71651 D2 0.60372 0.00001 0.00000 0.00047 0.00047 0.60419 D3 0.01125 -0.00001 0.00000 -0.00002 -0.00002 0.01123 D4 -2.95107 -0.00001 0.00000 -0.00019 -0.00019 -2.95126 D5 1.91865 0.00001 0.00000 0.00075 0.00075 1.91940 D6 -1.04367 0.00001 0.00000 0.00058 0.00058 -1.04309 D7 -2.14284 0.00004 0.00000 0.00065 0.00065 -2.14219 D8 1.39165 0.00005 0.00000 0.00130 0.00130 1.39295 D9 -0.39276 0.00001 0.00000 0.00019 0.00020 -0.39256 D10 -1.23308 -0.00003 0.00000 -0.00048 -0.00048 -1.23356 D11 3.03816 -0.00003 0.00000 -0.00063 -0.00063 3.03753 D12 0.90420 -0.00001 0.00000 0.00055 0.00055 0.90475 D13 2.93002 -0.00003 0.00000 -0.00102 -0.00102 2.92900 D14 0.91807 -0.00002 0.00000 -0.00118 -0.00118 0.91690 D15 -1.21588 -0.00001 0.00000 0.00000 0.00000 -1.21588 D16 0.92182 -0.00002 0.00000 -0.00076 -0.00076 0.92105 D17 -1.09013 -0.00001 0.00000 -0.00092 -0.00092 -1.09105 D18 3.05910 0.00000 0.00000 0.00026 0.00026 3.05936 D19 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D20 2.96486 0.00000 0.00000 -0.00019 -0.00019 2.96467 D21 -2.96447 0.00000 0.00000 -0.00019 -0.00019 -2.96466 D22 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D23 0.84905 -0.00002 0.00000 -0.00062 -0.00062 0.84843 D24 2.94969 0.00004 0.00000 0.00156 0.00156 2.95126 D25 -0.60422 0.00000 0.00000 0.00003 0.00003 -0.60419 D26 1.04352 -0.00001 0.00000 -0.00043 -0.00043 1.04308 D27 -0.01297 0.00004 0.00000 0.00174 0.00174 -0.01123 D28 2.71631 0.00000 0.00000 0.00021 0.00021 2.71651 D29 -1.91915 -0.00001 0.00000 -0.00025 -0.00025 -1.91940 D30 2.14238 0.00001 0.00000 -0.00019 -0.00019 2.14219 D31 -1.39121 -0.00004 0.00000 -0.00175 -0.00175 -1.39295 D32 -0.90631 -0.00003 0.00000 0.00156 0.00156 -0.90475 D33 -3.03989 0.00000 0.00000 0.00236 0.00236 -3.03753 D34 1.23118 0.00000 0.00000 0.00238 0.00238 1.23356 D35 -3.06076 -0.00001 0.00000 0.00140 0.00140 -3.05936 D36 1.08884 0.00002 0.00000 0.00221 0.00221 1.09105 D37 -0.92327 0.00002 0.00000 0.00222 0.00222 -0.92105 D38 2.16601 0.00002 0.00000 0.00226 0.00226 2.16827 D39 -0.39452 0.00000 0.00000 0.00026 0.00026 -0.39426 D40 -1.98399 0.00001 0.00000 0.00091 0.00091 -1.98308 D41 1.58345 0.00000 0.00000 -0.00023 -0.00023 1.58322 D42 0.00145 -0.00003 0.00000 -0.00145 -0.00145 0.00000 D43 0.45722 -0.00003 0.00000 -0.00089 -0.00089 0.45633 D44 1.78721 -0.00002 0.00000 -0.00159 -0.00159 1.78562 D45 -1.79879 -0.00003 0.00000 -0.00198 -0.00198 -1.80077 D46 1.80174 -0.00002 0.00000 -0.00097 -0.00097 1.80077 D47 2.25752 -0.00001 0.00000 -0.00041 -0.00041 2.25710 D48 -2.69568 0.00000 0.00000 -0.00111 -0.00111 -2.69679 D49 0.00151 -0.00001 0.00000 -0.00151 -0.00151 0.00000 D50 -1.78562 -0.00001 0.00000 0.00000 0.00000 -1.78562 D51 -1.32985 -0.00001 0.00000 0.00056 0.00056 -1.32929 D52 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D53 2.69733 -0.00001 0.00000 -0.00053 -0.00053 2.69680 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003264 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-7.402712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-127|Freq|RAM1|ZDO|C6H10|DAW11|03-Dec-2013|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Diels Alder TS OPT 2||0,1|C,-0.5348226663,-1.3678840368,0.5031326551|C,-1.3 203098703,-0.5657676005,-0.3023554944|H,-0.2153743961,-1.0343415492,1. 5022994679|H,-0.5320703933,-2.4571712059,0.3588510432|H,-1.9501049027, -1.0252758013,-1.0808882901|C,-1.1778241935,0.824581844,-0.2971746857| C,-0.2465751329,1.4453269303,0.5135358273|H,-1.7011528392,1.4078325742 ,-1.0717507791|H,-0.0221231089,2.5122636654,0.3761915757|H,-0.00198445 58,1.0475577288,1.5103695213|C,1.3769550895,-0.8355981613,-0.239661726 9|H,1.1762692018,-1.3645679007,-1.1827309609|H,1.8552806666,-1.4401782 106,0.5453539555|C,1.5177152044,0.5403611,-0.2360057543|H,2.1082013661 ,1.0314903471,0.5517881732|H,1.4274344305,1.1043192765,-1.1757905276|| Version=EM64W-G09RevD.01|State=1-A|HF=0.1116554|RMSD=8.706e-010|RMSF=8 .037e-005|ZeroPoint=0.1416235|Thermal=0.1477967|Dipole=0.2135356,-0.02 18451,0.0517198|DipoleDeriv=-0.0049165,-0.03198,-0.0358939,0.0060363,- 0.040817,0.0011811,-0.0552641,-0.0496272,-0.0528947,-0.227167,-0.11538 34,0.0949094,0.036212,-0.1303711,-0.0663841,0.0494792,0.0950638,-0.149 7251,0.0613223,-0.0217506,-0.0039536,0.0015048,-0.0111028,0.0140525,-0 .0197015,-0.044965,0.0844255,0.0604462,-0.0209275,-0.0285487,0.0181738 ,0.1131675,-0.0228712,-0.0115633,0.0249639,0.0286278,0.1481878,0.03207 11,-0.0100215,0.0329312,0.0517683,0.0266637,0.004235,0.0227764,0.10485 53,-0.2068037,0.130688,0.1070142,-0.0205617,-0.1493722,0.0459114,0.029 2257,-0.1030111,-0.1501248,-0.0016769,0.0243412,-0.0351579,-0.0134943, -0.0451199,0.0057978,-0.0439662,0.0597615,-0.0525307,0.1312524,-0.0482 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:14:54 2013.