Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2660. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Boat TS ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.67579 2.43906 -1.63387 C -3.77791 1.50262 -1.41218 C -3.95962 0.34198 -0.4653 C -2.87176 0.68165 0.58954 C -2.32293 1.95693 -0.0014 C -2.41572 3.14486 0.55761 H -4.49085 3.25309 -2.30862 H -2.8264 1.54657 -1.91465 H -1.84033 1.85429 -0.95865 H -2.88974 3.28678 1.51157 H -2.01963 4.02483 0.08761 H -5.63607 2.42898 -1.15155 H -3.76501 -0.61714 -0.93503 H -4.95395 0.30232 -0.03349 H -3.28895 0.82225 1.58094 H -2.12718 -0.10576 0.6531 --------- Boat Ts 2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.19267 0.48145 0.58954 C -2.64385 1.75674 -0.0014 C -2.73664 2.94467 0.55761 C -4.99671 2.23887 -1.63387 C -4.09882 1.30242 -1.41218 C -4.28054 0.14178 -0.4653 H -2.4481 -0.30595 0.6531 H -2.16124 1.65409 -0.95865 H -3.14731 1.34637 -1.91465 H -5.27487 0.10213 -0.03349 H -4.08593 -0.81734 -0.93503 H -3.60987 0.62205 1.58094 H -2.34055 3.82463 0.08761 H -3.21065 3.08659 1.51157 H -5.95699 2.22879 -1.15155 H -4.81177 3.05289 -2.30862 Iteration 1 RMS(Cart)= 0.07174626 RMS(Int)= 0.62640085 Iteration 2 RMS(Cart)= 0.04808818 RMS(Int)= 0.62385240 Iteration 3 RMS(Cart)= 0.04613546 RMS(Int)= 0.62421143 Iteration 4 RMS(Cart)= 0.04104292 RMS(Int)= 0.62743336 Iteration 5 RMS(Cart)= 0.03686061 RMS(Int)= 0.63275003 Iteration 6 RMS(Cart)= 0.03351476 RMS(Int)= 0.63899991 Iteration 7 RMS(Cart)= 0.03184589 RMS(Int)= 0.64368687 Iteration 8 RMS(Cart)= 0.00310464 RMS(Int)= 0.64571213 Iteration 9 RMS(Cart)= 0.00124770 RMS(Int)= 0.64646860 Iteration 10 RMS(Cart)= 0.00047105 RMS(Int)= 0.64674898 Iteration 11 RMS(Cart)= 0.00018089 RMS(Int)= 0.64685300 Iteration 12 RMS(Cart)= 0.00007127 RMS(Int)= 0.64689171 Iteration 13 RMS(Cart)= 0.00002907 RMS(Int)= 0.64690617 Iteration 14 RMS(Cart)= 0.00001236 RMS(Int)= 0.64691161 Iteration 15 RMS(Cart)= 0.00000547 RMS(Int)= 0.64691366 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691445 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691475 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691487 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691492 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691494 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691495 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691495 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691495 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691495 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691495 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691495 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691495 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6645 0.1821 0.1773 0.9738 2 6.0967 4.5487 -1.5811 -1.5480 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8513 2.6736 -0.1821 -0.1777 0.9761 6 2.0351 2.0351 0.0000 0.0000 7 2.9346 4.4826 1.5811 1.5480 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6736 -0.1821 -0.1778 0.9762 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.6645 0.1821 0.1773 0.9738 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1189 1.4261 0.3132 0.3072 0.9808 18 2.1270 2.1096 -0.0797 -0.0173 0.2175 19 2.1262 2.0908 -0.0783 -0.0355 0.4526 20 1.7117 1.7272 0.1146 0.0156 0.1358 21 1.8999 1.9248 0.0302 0.0250 0.8264 22 2.0300 2.0091 -0.0750 -0.0209 0.2783 23 2.1783 2.1785 0.0000 0.0002 24 2.0888 2.0530 -0.0364 -0.0357 0.9811 25 2.0160 2.0516 0.0364 0.0356 0.9785 26 1.7453 1.4391 -0.3132 -0.3062 0.9777 27 1.9676 2.0947 0.0797 0.1271 1.5948 28 1.9696 2.0756 0.0783 0.1060 1.3535 29 1.9408 1.9080 -0.1145 -0.0328 0.2861 30 1.9603 1.9181 -0.0304 -0.0422 1.3903 31 1.8800 1.9460 0.0750 0.0660 0.8805 32 1.7453 1.4391 -0.3132 -0.3062 0.9778 33 1.9603 1.9182 -0.0302 -0.0421 1.3920 34 1.9408 1.9080 -0.1146 -0.0328 0.2863 35 1.9695 2.0755 0.0783 0.1060 1.3529 36 1.9676 2.0947 0.0797 0.1271 1.5952 37 1.8800 1.9460 0.0750 0.0660 0.8802 38 2.1783 2.1785 0.0000 0.0002 39 2.0159 2.0516 0.0364 0.0356 0.9785 40 2.0888 2.0531 -0.0364 -0.0357 0.9810 41 1.1190 1.4262 0.3132 0.3071 0.9808 42 1.8996 1.9247 0.0304 0.0251 0.8268 43 1.7117 1.7272 0.1145 0.0155 0.1356 44 2.1262 2.0908 -0.0783 -0.0354 0.4520 45 2.1270 2.1096 -0.0797 -0.0174 0.2178 46 2.0300 2.0091 -0.0750 -0.0209 0.2782 47 1.6734 1.8369 0.1639 0.1635 0.9972 48 -1.4493 -1.2929 0.1635 0.1564 0.9564 49 3.1259 -2.7791 -2.6727 -5.9050 2.2093 50 0.0033 0.3744 0.4684 0.3711 0.7922 51 -0.0192 -0.0600 -0.0327 -0.0407 1.2432 52 3.1413 3.0935 -0.0332 -0.0478 1.4414 53 0.0000 0.0000 0.0000 0.0000 54 -2.0418 -2.0732 -0.0255 -0.0314 1.2319 55 2.1222 2.0967 -0.0200 -0.0255 1.2727 56 -2.1222 -2.0967 0.0200 0.0255 1.2729 57 2.1192 2.1133 -0.0055 -0.0059 58 0.0000 0.0000 0.0000 0.0000 59 2.0417 2.0731 0.0255 0.0315 1.2317 60 -0.0001 -0.0001 0.0000 0.0000 61 -2.1193 -2.1134 0.0055 0.0060 62 -2.0015 -1.8434 0.1641 0.1580 0.9630 63 2.2194 2.5549 -2.6726 0.3355 -0.1255 64 0.0846 0.0521 -0.0327 -0.0324 0.9908 65 1.1219 1.2863 0.1638 0.1644 1.0037 66 -0.9404 -0.5985 0.4687 0.3419 0.7295 67 -3.0753 -3.1013 -0.0330 -0.0260 0.7887 68 0.0000 0.0000 0.0000 0.0000 69 2.0927 2.0610 -0.0255 -0.0317 1.2411 70 -2.0821 -2.0810 -0.0200 0.0012 -0.0585 71 2.0821 2.0810 0.0200 -0.0012 -0.0575 72 -2.1083 -2.1412 -0.0055 -0.0328 73 0.0000 0.0000 0.0000 0.0000 74 -2.0928 -2.0611 0.0255 0.0317 1.2412 75 -0.0001 -0.0001 0.0000 0.0000 76 2.1083 2.1411 0.0055 0.0328 77 2.0013 1.8434 -0.1639 -0.1579 0.9629 78 -1.1222 -1.2864 -0.1635 -0.1641 1.0036 79 -0.0847 -0.0523 0.0327 0.0325 0.9911 80 3.0749 3.1011 0.0332 0.0262 0.7899 81 -2.2196 -2.5550 2.6727 -0.3354 -0.1255 82 0.9401 0.5985 -0.4684 -0.3417 0.7294 83 -1.6732 -1.8369 -0.1641 -0.1636 0.9972 84 0.0191 0.0598 0.0327 0.0407 1.2435 85 -3.1259 2.7790 2.6726 5.9049 2.2094 86 1.4496 1.2929 -0.1638 -0.1567 0.9565 87 -3.1413 -3.0936 0.0330 0.0477 1.4432 88 -0.0031 -0.3744 -0.4687 -0.3713 0.7923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4071 3.2262 1.5529 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5089 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3721 1.5529 3.2262 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3162 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7095 64.1089 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8734 121.8661 112.7372 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.793 121.825 112.8469 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9622 98.0708 111.1991 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2851 108.8541 112.3172 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1128 116.3086 107.7155 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8196 124.8088 124.8099 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6297 119.6776 115.5028 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5475 115.5055 119.6793 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4568 100.0 64.1148 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0174 112.7363 121.8672 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9234 112.8495 121.8244 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.3206 111.1982 98.0722 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.898 112.3172 108.8371 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.4981 107.7146 116.3081 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4534 100.0 64.1089 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.9068 112.3172 108.8541 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.3199 111.1991 98.0708 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9202 112.8469 121.825 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0183 112.7372 121.8661 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4974 107.7155 116.3086 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8195 124.8099 124.8088 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5453 115.5028 119.6776 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6319 119.6793 115.5055 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7131 64.1148 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2758 108.8371 112.3172 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9624 98.0722 111.1982 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7961 121.8244 112.8495 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.8728 121.8672 112.7363 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1126 116.3081 107.7146 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2447 95.8777 114.6635 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.0771 -83.0381 -64.2999 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2291 179.1028 -127.1709 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4491 0.1871 53.8657 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.4354 -1.1029 -4.8553 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2428 179.9813 176.1813 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0001 0.0003 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.785 -116.9841 -119.9079 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1313 121.5931 119.296 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1319 -121.5928 -119.2974 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.0832 121.4228 120.7947 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0005 0.0001 -0.0014 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.7805 116.9782 119.9048 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.0043 -0.0062 -0.0031 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.088 -121.429 -120.7992 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.621 -114.6755 -95.8699 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.384 127.1603 -179.1003 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 2.9859 4.8445 1.0929 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.7014 64.2808 83.0532 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2937 -53.8834 -0.1772 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6918 -176.1993 -179.984 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0003 0.0 0.0003 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0887 119.9048 116.9782 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.2303 -119.2974 -121.5928 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.23 119.296 121.5931 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.6811 -120.7992 -121.429 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 -0.0014 0.0001 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0934 -119.9079 -116.9841 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.0044 -0.0031 -0.0062 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.6766 120.7947 121.4228 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6192 114.6635 95.8777 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7029 -64.2999 -83.0381 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -2.9958 -4.8553 -1.1029 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.6821 176.1813 179.9813 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.3885 -127.1709 179.1028 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2894 53.8657 0.1871 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2461 -95.8699 -114.6755 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.4255 1.0929 4.8445 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.2254 -179.1003 127.1603 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0755 83.0532 64.2808 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.253 -179.984 -176.1993 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.4531 -0.1772 -53.8834 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -4.446920 2.639293 -1.331414 2 6 0 -3.749014 1.414403 -1.357372 3 6 0 -4.207039 0.211072 -0.770941 4 6 0 -2.545375 0.729968 0.840381 5 6 0 -2.347613 1.852019 0.001566 6 6 0 -2.760735 3.165845 0.303675 7 1 0 -4.231628 3.414832 -2.050739 8 1 0 -2.791976 1.395243 -1.850818 9 1 0 -1.854355 1.687969 -0.941601 10 1 0 -3.218520 3.378205 1.258195 11 1 0 -2.309837 4.014950 -0.187190 12 1 0 -5.428979 2.687839 -0.885356 13 1 0 -3.974140 -0.736984 -1.231576 14 1 0 -5.180126 0.195365 -0.303364 15 1 0 -3.003479 0.875140 1.807249 16 1 0 -1.812115 -0.061843 0.864945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410001 0.000000 3 C 2.503584 1.414812 0.000000 4 C 3.460938 2.597560 2.372075 0.000000 5 C 2.608396 2.000537 2.597487 1.414821 0.000000 6 C 2.407072 2.608318 3.460820 2.503583 1.409992 7 H 1.079462 2.171495 3.450010 4.290748 3.194347 8 H 2.134545 1.076931 2.137943 2.783156 1.958936 9 H 2.788972 1.958938 2.783069 2.137928 1.076931 10 H 2.959904 3.313478 3.889125 2.764209 2.160287 11 H 2.787257 3.194277 4.290644 3.449998 2.171480 12 H 1.079707 2.160260 2.764164 3.889293 3.313615 13 H 3.410680 2.166788 1.079461 2.913129 3.296842 14 H 2.750866 2.155241 1.079709 2.921621 3.295545 15 H 3.879042 3.295672 2.921747 1.079707 2.155213 16 H 4.366042 3.296903 2.913119 1.079462 2.166806 6 7 8 9 10 6 C 0.000000 7 H 2.787254 0.000000 8 H 2.788880 2.488234 0.000000 9 H 2.134562 3.140648 1.338469 0.000000 10 H 1.079709 3.460747 3.712148 3.091431 0.000000 11 H 1.079461 2.743399 3.140538 2.488260 1.822165 12 H 2.960036 1.822165 3.091393 3.712256 3.155558 13 H 4.365938 4.239682 2.515425 3.233878 4.868747 14 H 3.878879 3.783905 3.088298 3.700806 4.051770 15 H 2.750816 4.779378 3.700905 3.088260 2.571583 16 H 3.410700 5.142229 3.233975 2.515399 3.737185 11 12 13 14 15 11 H 0.000000 12 H 3.460883 0.000000 13 H 5.142132 3.737090 0.000000 14 H 4.779256 2.571589 1.784728 0.000000 15 H 3.783825 4.052043 3.574294 3.107181 0.000000 16 H 4.239688 4.868882 3.086351 3.574157 1.784719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204355 1.246625 -0.199698 2 6 0 1.000267 0.000462 0.427621 3 6 0 1.185212 -1.256879 -0.194135 4 6 0 -1.186862 -1.255402 -0.194141 5 6 0 -1.000269 0.001704 0.427621 6 6 0 -1.202716 1.248125 -0.199696 7 1 0 1.373074 2.139259 0.383378 8 1 0 0.669236 0.005456 1.452400 9 1 0 -0.669233 0.006222 1.452401 10 1 0 -1.576856 1.284881 -1.211843 11 1 0 -1.370325 2.140962 0.383387 12 1 0 1.578702 1.282837 -1.211785 13 1 0 1.541832 -2.097063 0.382189 14 1 0 1.552670 -1.288618 -1.208896 15 1 0 -1.554511 -1.286603 -1.208846 16 1 0 -1.544518 -2.095146 0.382185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3209318 3.9203430 2.3852175 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6497497701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724320. 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(RHF) = -231.439992233 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17382 -11.17358 -11.17310 -11.17243 -11.16906 Alpha occ. eigenvalues -- -11.16820 -1.11055 -1.01777 -0.92896 -0.88009 Alpha occ. eigenvalues -- -0.81997 -0.71530 -0.66651 -0.61307 -0.60521 Alpha occ. eigenvalues -- -0.56926 -0.54028 -0.53876 -0.51154 -0.49112 Alpha occ. eigenvalues -- -0.45366 -0.27205 -0.24859 Alpha virt. eigenvalues -- 0.10724 0.11266 0.24317 0.29487 0.31173 Alpha virt. eigenvalues -- 0.31979 0.34903 0.35040 0.36258 0.36609 Alpha virt. eigenvalues -- 0.37156 0.39928 0.48486 0.50205 0.54436 Alpha virt. eigenvalues -- 0.58011 0.62540 0.82515 0.85924 0.95218 Alpha virt. eigenvalues -- 0.96852 0.98167 1.02396 1.03010 1.04028 Alpha virt. eigenvalues -- 1.04669 1.07230 1.11019 1.16484 1.23108 Alpha virt. eigenvalues -- 1.23350 1.26072 1.26846 1.31678 1.32258 Alpha virt. eigenvalues -- 1.35999 1.36219 1.36976 1.37547 1.38237 Alpha virt. eigenvalues -- 1.45050 1.45671 1.60623 1.62652 1.73062 Alpha virt. eigenvalues -- 1.77811 1.83143 2.06955 2.13511 2.38638 Alpha virt. eigenvalues -- 3.02329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280723 0.497666 -0.074906 -0.004447 -0.064063 -0.008870 2 C 0.497666 5.854753 0.439603 -0.060022 -0.503332 -0.064069 3 C -0.074906 0.439603 5.259088 0.071807 -0.060032 -0.004450 4 C -0.004447 -0.060022 0.071807 5.259061 0.439603 -0.074907 5 C -0.064063 -0.503332 -0.060032 0.439603 5.854758 0.497670 6 C -0.008870 -0.064069 -0.004450 -0.074907 0.497670 5.280736 7 H 0.391552 -0.049178 0.002065 -0.000028 0.000878 -0.001279 8 H -0.044352 0.420233 -0.044157 0.001361 -0.039530 0.001748 9 H 0.001749 -0.039530 0.001361 -0.044159 0.420232 -0.044350 10 H -0.000454 0.001139 0.000110 0.000305 -0.051945 0.396114 11 H -0.001279 0.000878 -0.000028 0.002065 -0.049180 0.391553 12 H 0.396114 -0.051949 0.000305 0.000110 0.001140 -0.000452 13 H 0.002039 -0.048442 0.390933 -0.002170 0.000393 -0.000015 14 H 0.000060 -0.053780 0.394328 -0.001664 0.001309 0.000177 15 H 0.000177 0.001309 -0.001661 0.394327 -0.053784 0.000060 16 H -0.000015 0.000394 -0.002170 0.390932 -0.048439 0.002039 7 8 9 10 11 12 1 C 0.391552 -0.044352 0.001749 -0.000454 -0.001279 0.396114 2 C -0.049178 0.420233 -0.039530 0.001139 0.000878 -0.051949 3 C 0.002065 -0.044157 0.001361 0.000110 -0.000028 0.000305 4 C -0.000028 0.001361 -0.044159 0.000305 0.002065 0.000110 5 C 0.000878 -0.039530 0.420232 -0.051945 -0.049180 0.001140 6 C -0.001279 0.001748 -0.044350 0.396114 0.391553 -0.000452 7 H 0.464635 -0.000881 0.000127 0.000004 -0.000125 -0.023698 8 H -0.000881 0.481927 -0.020652 -0.000069 0.000127 0.001971 9 H 0.000127 -0.020652 0.481929 0.001971 -0.000882 -0.000069 10 H 0.000004 -0.000069 0.001971 0.465574 -0.023697 -0.000148 11 H -0.000125 0.000127 -0.000882 -0.023697 0.464636 0.000004 12 H -0.023698 0.001971 -0.000069 -0.000148 0.000004 0.465579 13 H -0.000052 -0.001777 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002177 -0.000072 -0.000016 0.000001 0.001579 15 H 0.000001 -0.000072 0.002177 0.001579 0.000024 -0.000016 16 H 0.000000 0.000102 -0.001777 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002039 0.000060 0.000177 -0.000015 2 C -0.048442 -0.053780 0.001309 0.000394 3 C 0.390933 0.394328 -0.001661 -0.002170 4 C -0.002170 -0.001664 0.394327 0.390932 5 C 0.000393 0.001309 -0.053784 -0.048439 6 C -0.000015 0.000177 0.000060 0.002039 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001777 0.002177 -0.000072 0.000102 9 H 0.000102 -0.000072 0.002177 -0.001777 10 H 0.000001 -0.000016 0.001579 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001579 -0.000016 0.000001 13 H 0.473290 -0.028543 0.000009 -0.000111 14 H -0.028543 0.476679 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476687 -0.028545 16 H -0.000111 0.000009 -0.028545 0.473291 Mulliken charges: 1 1 C -0.371691 2 C -0.345674 3 C -0.372196 4 C -0.372174 5 C -0.345678 6 C -0.371706 7 H 0.215954 8 H 0.241845 9 H 0.241843 10 H 0.209534 11 H 0.215954 12 H 0.209532 13 H 0.214344 14 H 0.207887 15 H 0.207884 16 H 0.214343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053795 2 C -0.103830 3 C 0.050035 4 C 0.050053 5 C -0.103835 6 C 0.053782 Electronic spatial extent (au): = 591.8897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1646 Z= 0.3103 Tot= 0.3513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0875 YY= -36.9531 ZZ= -36.6470 XY= 0.0042 XZ= -0.0001 YZ= -0.0979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1916 YY= 1.9427 ZZ= 2.2489 XY= 0.0042 XZ= -0.0001 YZ= -0.0979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= 2.4461 ZZZ= -0.1751 XYY= 0.0044 XXY= -2.2171 XXZ= -5.9737 XZZ= 0.0002 YZZ= 0.2193 YYZ= 2.8335 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.5073 YYYY= -330.2884 ZZZZ= -90.9887 XXXY= 0.0606 XXXZ= -0.0026 YYYX= -0.0152 YYYZ= 0.5895 ZZZX= -0.0001 ZZZY= -0.2382 XXYY= -104.4458 XXZZ= -74.8143 YYZZ= -71.6484 XXYZ= -1.2862 YYXZ= 0.0020 ZZXY= 0.0000 N-N= 2.286497497701D+02 E-N=-9.952478503779D+02 KE= 2.310941795633D+02 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 0.009073539 -0.056644979 -0.015372314 2 6 -0.136901046 -0.009917957 -0.096300894 3 6 0.002601051 0.028362677 -0.011740458 4 6 0.002532001 0.028354150 -0.011820335 5 6 0.092149424 0.061590921 0.125811029 6 6 0.032155386 -0.049422014 0.007015719 7 1 0.009413259 -0.000542321 0.010156299 8 1 -0.043061248 -0.011045416 -0.030761687 9 1 0.031861895 0.012355863 0.041890194 10 1 -0.003176980 -0.003943785 -0.005819397 11 1 -0.009325800 -0.006393114 -0.008015797 12 1 0.006687998 -0.000855168 0.003754843 13 1 0.016097751 0.003777472 0.009258839 14 1 0.005432285 0.006062221 0.004310493 15 1 -0.005869339 0.002529073 -0.006638275 16 1 -0.009670175 -0.004267623 -0.015728258 ------------------------------------------------------------------- Cartesian Forces: Max 0.136901046 RMS 0.038841571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105072897 RMS 0.031805291 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01811 0.01925 0.01925 0.03304 Eigenvalues --- 0.03358 0.03873 0.04296 0.05171 0.05189 Eigenvalues --- 0.05214 0.05317 0.05654 0.06086 0.07337 Eigenvalues --- 0.07617 0.07683 0.08000 0.08241 0.08803 Eigenvalues --- 0.08816 0.10244 0.10367 0.12375 0.15991 Eigenvalues --- 0.15999 0.17496 0.21965 0.36028 0.36029 Eigenvalues --- 0.36030 0.36030 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36368 0.36368 0.38792 0.41462 Eigenvalues --- 0.42612 0.437571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D15 D11 D12 1 0.22669 0.22560 0.22333 0.22333 0.22107 D26 D30 D27 D23 D28 1 0.22001 0.22001 0.21333 0.19995 0.19994 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06661 -0.06661 0.01839 0.05654 2 R2 -0.57841 0.57841 0.00000 0.01811 3 R3 0.00422 -0.00422 -0.02523 0.01925 4 R4 0.00349 -0.00349 0.00031 0.01925 5 R5 -0.06661 0.06661 -0.00001 0.03304 6 R6 0.00000 0.00000 -0.06478 0.03358 7 R7 0.57841 -0.57841 0.00000 0.03873 8 R8 -0.00421 0.00421 0.06593 0.04296 9 R9 -0.00350 0.00350 0.00974 0.05171 10 R10 -0.06662 0.06662 -0.00015 0.05189 11 R11 -0.00349 0.00349 0.00000 0.05214 12 R12 -0.00422 0.00422 -0.00339 0.05317 13 R13 0.06661 -0.06661 0.00000 0.00753 14 R14 0.00000 0.00000 0.00404 0.06086 15 R15 0.00350 -0.00350 -0.00001 0.07337 16 R16 0.00421 -0.00421 -0.00811 0.07617 17 A1 0.11297 -0.11297 0.00335 0.07683 18 A2 -0.01868 0.01868 0.00000 0.08000 19 A3 -0.02508 0.02508 -0.00124 0.08241 20 A4 0.03636 -0.03636 0.00313 0.08803 21 A5 0.00800 -0.00800 -0.00003 0.08816 22 A6 -0.02088 0.02088 -0.00001 0.10244 23 A7 0.00007 -0.00007 -0.07509 0.10367 24 A8 -0.01330 0.01330 0.00000 0.12375 25 A9 0.01323 -0.01323 0.00049 0.15991 26 A10 -0.11277 0.11277 0.00000 0.15999 27 A11 0.03854 -0.03854 0.00000 0.17496 28 A12 0.02992 -0.02992 0.05034 0.21965 29 A13 -0.03849 0.03849 0.00077 0.36028 30 A14 -0.00912 0.00912 -0.00272 0.36029 31 A15 0.02870 -0.02870 0.00006 0.36030 32 A16 -0.11278 0.11278 -0.00272 0.36030 33 A17 -0.00906 0.00906 -0.00068 0.36057 34 A18 -0.03850 0.03850 -0.00321 0.36059 35 A19 0.02993 -0.02993 0.00001 0.36059 36 A20 0.03853 -0.03853 -0.00321 0.36059 37 A21 0.02869 -0.02869 -0.01198 0.36368 38 A22 0.00007 -0.00007 -0.01199 0.36368 39 A23 0.01323 -0.01323 0.00000 0.38792 40 A24 -0.01329 0.01329 -0.00003 0.41462 41 A25 0.11296 -0.11296 -0.00950 0.42612 42 A26 0.00805 -0.00805 -0.06475 0.43757 43 A27 0.03635 -0.03635 0.000001000.00000 44 A28 -0.02507 0.02507 0.000001000.00000 45 A29 -0.01869 0.01869 0.000001000.00000 46 A30 -0.02088 0.02088 0.000001000.00000 47 D1 0.05671 -0.05671 0.000001000.00000 48 D2 0.05625 -0.05625 0.000001000.00000 49 D3 0.16711 -0.16711 0.000001000.00000 50 D4 0.16665 -0.16665 0.000001000.00000 51 D5 -0.01423 0.01423 0.000001000.00000 52 D6 -0.01469 0.01469 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01213 0.01213 0.000001000.00000 55 D9 -0.01072 0.01072 0.000001000.00000 56 D10 0.01072 -0.01072 0.000001000.00000 57 D11 -0.00141 0.00141 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01214 -0.01214 0.000001000.00000 60 D14 0.00001 -0.00001 0.000001000.00000 61 D15 0.00142 -0.00142 0.000001000.00000 62 D16 0.05701 -0.05701 0.000001000.00000 63 D17 0.16329 -0.16329 0.000001000.00000 64 D18 -0.01275 0.01275 0.000001000.00000 65 D19 0.05731 -0.05731 0.000001000.00000 66 D20 0.16359 -0.16359 0.000001000.00000 67 D21 -0.01245 0.01245 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00685 0.00685 0.000001000.00000 70 D24 -0.00221 0.00221 0.000001000.00000 71 D25 0.00222 -0.00222 0.000001000.00000 72 D26 -0.00464 0.00464 0.000001000.00000 73 D27 0.00001 -0.00001 0.000001000.00000 74 D28 0.00684 -0.00684 0.000001000.00000 75 D29 -0.00001 0.00001 0.000001000.00000 76 D30 0.00463 -0.00463 0.000001000.00000 77 D31 -0.05694 0.05694 0.000001000.00000 78 D32 -0.05720 0.05720 0.000001000.00000 79 D33 0.01275 -0.01275 0.000001000.00000 80 D34 0.01250 -0.01250 0.000001000.00000 81 D35 -0.16325 0.16325 0.000001000.00000 82 D36 -0.16350 0.16350 0.000001000.00000 83 D37 -0.05677 0.05677 0.000001000.00000 84 D38 0.01423 -0.01423 0.000001000.00000 85 D39 -0.16715 0.16715 0.000001000.00000 86 D40 -0.05636 0.05636 0.000001000.00000 87 D41 0.01464 -0.01464 0.000001000.00000 88 D42 -0.16674 0.16674 0.000001000.00000 RFO step: Lambda0=6.199786398D-02 Lambda=-1.07746989D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03353871 RMS(Int)= 0.00288637 Iteration 2 RMS(Cart)= 0.00407602 RMS(Int)= 0.00026934 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66452 -0.07806 0.00000 0.01559 0.01560 2.68012 R2 4.54871 0.10507 0.00000 -0.16480 -0.16486 4.38384 R3 2.03989 -0.00528 0.00000 0.00087 0.00087 2.04076 R4 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04105 R5 2.67361 -0.05024 0.00000 -0.02749 -0.02750 2.64611 R6 2.03510 -0.02398 0.00000 -0.00257 -0.00257 2.03253 R7 4.48257 0.08144 0.00000 0.22732 0.22739 4.70996 R8 2.03989 -0.00380 0.00000 -0.00185 -0.00185 2.03804 R9 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R10 2.67362 -0.05025 0.00000 -0.02749 -0.02750 2.64612 R11 2.04035 -0.00311 0.00000 -0.00153 -0.00153 2.03882 R12 2.03989 -0.00380 0.00000 -0.00185 -0.00185 2.03804 R13 2.66450 -0.07805 0.00000 0.01559 0.01560 2.68010 R14 2.03510 -0.02398 0.00000 -0.00257 -0.00257 2.03254 R15 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04106 R16 2.03989 -0.00528 0.00000 0.00087 0.00087 2.04076 A1 1.42610 0.03638 0.00000 0.04861 0.04852 1.47462 A2 2.10964 -0.00265 0.00000 -0.00717 -0.00830 2.10134 A3 2.09078 -0.00643 0.00000 -0.00995 -0.01033 2.08045 A4 1.72722 0.01321 0.00000 0.01541 0.01574 1.74296 A5 1.92484 -0.04801 0.00000 -0.00801 -0.00792 1.91692 A6 2.00910 0.00782 0.00000 -0.00599 -0.00636 2.00274 A7 2.17851 0.04637 0.00000 0.00589 0.00590 2.18441 A8 2.05303 -0.02362 0.00000 -0.00760 -0.00761 2.04541 A9 2.05159 -0.02301 0.00000 0.00163 0.00161 2.05320 A10 1.43914 0.04241 0.00000 -0.02782 -0.02785 1.41129 A11 2.09470 -0.00829 0.00000 0.01175 0.01120 2.10589 A12 2.07560 -0.00937 0.00000 0.00829 0.00770 2.08330 A13 1.90800 0.00815 0.00000 -0.01194 -0.01180 1.89620 A14 1.91808 -0.04768 0.00000 -0.01380 -0.01366 1.90442 A15 1.94601 0.01425 0.00000 0.01219 0.01175 1.95776 A16 1.43908 0.04241 0.00000 -0.02783 -0.02785 1.41123 A17 1.91824 -0.04769 0.00000 -0.01378 -0.01364 1.90460 A18 1.90799 0.00815 0.00000 -0.01194 -0.01181 1.89619 A19 2.07555 -0.00937 0.00000 0.00829 0.00770 2.08325 A20 2.09471 -0.00829 0.00000 0.01174 0.01119 2.10591 A21 1.94600 0.01425 0.00000 0.01219 0.01175 1.95774 A22 2.17851 0.04637 0.00000 0.00589 0.00589 2.18440 A23 2.05155 -0.02301 0.00000 0.00163 0.00161 2.05317 A24 2.05306 -0.02362 0.00000 -0.00760 -0.00761 2.04545 A25 1.42616 0.03638 0.00000 0.04860 0.04851 1.47467 A26 1.92468 -0.04801 0.00000 -0.00799 -0.00790 1.91677 A27 1.72722 0.01321 0.00000 0.01541 0.01574 1.74296 A28 2.09084 -0.00643 0.00000 -0.00995 -0.01033 2.08051 A29 2.10963 -0.00265 0.00000 -0.00718 -0.00830 2.10133 A30 2.00909 0.00782 0.00000 -0.00599 -0.00636 2.00273 D1 1.83687 -0.06552 0.00000 0.00022 0.00018 1.83705 D2 -1.29289 -0.03890 0.00000 0.00821 0.00817 -1.28472 D3 -2.77907 -0.02851 0.00000 0.04737 0.04716 -2.73191 D4 0.37436 -0.00189 0.00000 0.05536 0.05515 0.42950 D5 -0.05996 -0.03011 0.00000 -0.01713 -0.01702 -0.07697 D6 3.09347 -0.00349 0.00000 -0.00914 -0.00903 3.08444 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07319 -0.00380 0.00000 -0.00569 -0.00547 -2.07866 D9 2.09669 -0.00015 0.00000 -0.00372 -0.00322 2.09347 D10 -2.09670 0.00015 0.00000 0.00372 0.00322 -2.09348 D11 2.11330 -0.00365 0.00000 -0.00198 -0.00225 2.11105 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.07311 0.00381 0.00000 0.00570 0.00547 2.07858 D14 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D15 -2.11338 0.00366 0.00000 0.00198 0.00226 -2.11113 D16 -1.84343 0.06274 0.00000 0.03830 0.03823 -1.80520 D17 2.55488 0.02979 0.00000 0.06723 0.06741 2.62229 D18 0.05211 0.03062 0.00000 0.00792 0.00778 0.05989 D19 1.28633 0.03614 0.00000 0.03026 0.03016 1.31649 D20 -0.59854 0.00318 0.00000 0.05920 0.05933 -0.53920 D21 -3.10131 0.00402 0.00000 -0.00012 -0.00030 -3.10160 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06104 0.00238 0.00000 -0.00122 -0.00114 2.05989 D24 -2.08096 -0.00547 0.00000 -0.00281 -0.00285 -2.08381 D25 2.08096 0.00547 0.00000 0.00281 0.00285 2.08381 D26 -2.14119 0.00785 0.00000 0.00159 0.00171 -2.13948 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06112 -0.00238 0.00000 0.00122 0.00114 -2.05998 D29 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D30 2.14111 -0.00784 0.00000 -0.00159 -0.00171 2.13940 D31 1.84340 -0.06274 0.00000 -0.03827 -0.03821 1.80519 D32 -1.28636 -0.03614 0.00000 -0.03022 -0.03012 -1.31648 D33 -0.05229 -0.03061 0.00000 -0.00792 -0.00778 -0.06006 D34 3.10114 -0.00401 0.00000 0.00014 0.00032 3.10145 D35 -2.55496 -0.02978 0.00000 -0.06722 -0.06739 -2.62236 D36 0.59846 -0.00318 0.00000 -0.05916 -0.05930 0.53916 D37 -1.83689 0.06552 0.00000 -0.00024 -0.00020 -1.83709 D38 0.05979 0.03011 0.00000 0.01713 0.01702 0.07680 D39 2.77901 0.02851 0.00000 -0.04739 -0.04717 2.73183 D40 1.29286 0.03890 0.00000 -0.00824 -0.00820 1.28466 D41 -3.09365 0.00350 0.00000 0.00913 0.00902 -3.08463 D42 -0.37443 0.00189 0.00000 -0.05539 -0.05518 -0.42960 Item Value Threshold Converged? Maximum Force 0.105073 0.000450 NO RMS Force 0.031805 0.000300 NO Maximum Displacement 0.090146 0.001800 NO RMS Displacement 0.036409 0.001200 NO Predicted change in Energy=-1.205543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.421288 2.652903 -1.298012 2 6 0 -3.764628 1.397918 -1.370547 3 6 0 -4.244392 0.203784 -0.818644 4 6 0 -2.498443 0.749010 0.874422 5 6 0 -2.330324 1.845813 0.020310 6 6 0 -2.796221 3.160366 0.277821 7 1 0 -4.215696 3.420295 -2.029502 8 1 0 -2.815187 1.368385 -1.875069 9 1 0 -1.823514 1.677995 -0.913411 10 1 0 -3.262262 3.377702 1.227636 11 1 0 -2.331425 4.008692 -0.202327 12 1 0 -5.400544 2.709885 -0.845927 13 1 0 -4.003300 -0.746073 -1.268944 14 1 0 -5.210707 0.193368 -0.338906 15 1 0 -2.969609 0.893283 1.834216 16 1 0 -1.774312 -0.050008 0.892524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418256 0.000000 3 C 2.501853 1.400260 0.000000 4 C 3.470103 2.657855 2.492405 0.000000 5 C 2.600288 2.047516 2.657774 1.400267 0.000000 6 C 2.319830 2.600222 3.469988 2.501848 1.418246 7 H 1.079924 2.174325 3.436996 4.303196 3.199273 8 H 2.136011 1.075571 2.124843 2.836133 2.013825 9 H 2.801213 2.013788 2.836006 2.124827 1.075571 10 H 2.871859 3.304916 3.901999 2.760109 2.161672 11 H 2.721437 3.199210 4.303093 3.436977 2.174307 12 H 1.080079 2.161644 2.760068 3.902156 3.305032 13 H 3.424703 2.159626 1.078482 3.015606 3.343486 14 H 2.755427 2.146246 1.078898 3.022793 3.340093 15 H 3.874853 3.340242 3.022937 1.078896 2.146218 16 H 4.371574 3.343552 3.015593 1.078482 2.159640 6 7 8 9 10 6 C 0.000000 7 H 2.721436 0.000000 8 H 2.801159 2.489098 0.000000 9 H 2.136028 3.162878 1.415648 0.000000 10 H 1.080081 3.394083 3.723440 3.089187 0.000000 11 H 1.079923 2.689843 3.162801 2.489128 1.819175 12 H 2.871975 1.819175 3.089147 3.723506 3.052522 13 H 4.371474 4.240540 2.499987 3.279326 4.877250 14 H 3.874684 3.776403 3.078795 3.742626 4.048515 15 H 2.755375 4.781928 3.742774 3.078759 2.574087 16 H 3.424713 5.151854 3.279456 2.499964 3.751732 11 12 13 14 15 11 H 0.000000 12 H 3.394202 0.000000 13 H 5.151759 3.751650 0.000000 14 H 4.781800 2.574096 1.790349 0.000000 15 H 3.776315 4.048784 3.658634 3.199197 0.000000 16 H 4.240533 4.877374 3.181955 3.658478 1.790340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160487 1.252701 -0.194115 2 6 0 1.023756 -0.014948 0.427029 3 6 0 1.245628 -1.247699 -0.198933 4 6 0 -1.246776 -1.246634 -0.198932 5 6 0 -1.023760 -0.014083 0.427033 6 6 0 -1.159343 1.253681 -0.194105 7 1 0 1.345868 2.135216 0.400055 8 1 0 0.707837 -0.027059 1.455086 9 1 0 -0.707811 -0.026527 1.455077 10 1 0 -1.525599 1.306919 -1.208796 11 1 0 -1.343975 2.136346 0.400074 12 1 0 1.526923 1.305555 -1.208758 13 1 0 1.590048 -2.098165 0.367816 14 1 0 1.598928 -1.267517 -1.218152 15 1 0 -1.600269 -1.266067 -1.218089 16 1 0 -1.591906 -2.096810 0.367822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271726 3.8474467 2.3605780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9423235222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004200 0.000000 -0.000099 Ang= -0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724320. 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(RHF) = -231.461939943 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019496974 -0.022562622 0.012800564 2 6 -0.117964751 -0.047720885 -0.075927432 3 6 -0.010979582 0.042250245 -0.042136492 4 6 0.026950414 0.054105676 -0.005364612 5 6 0.084693322 0.015548071 0.120594305 6 6 -0.004910479 -0.030167140 -0.010859711 7 1 0.006841637 -0.003307848 0.006719675 8 1 -0.034759863 -0.008714048 -0.025812337 9 1 0.026590581 0.010449786 0.033679860 10 1 -0.001634681 -0.003769454 -0.005503612 11 1 -0.005255414 -0.007083628 -0.005011131 12 1 0.006363458 -0.001263763 0.002260413 13 1 0.018176563 0.002515029 0.012395867 14 1 0.005036288 0.005139743 0.005173798 15 1 -0.006414207 0.001560352 -0.005920323 16 1 -0.012230260 -0.006979514 -0.017088832 ------------------------------------------------------------------- Cartesian Forces: Max 0.120594305 RMS 0.034977235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089611178 RMS 0.027203415 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15684 0.00741 0.01817 0.01925 0.01996 Eigenvalues --- 0.03308 0.03658 0.03956 0.05036 0.05042 Eigenvalues --- 0.05209 0.05465 0.05559 0.05948 0.07364 Eigenvalues --- 0.07678 0.07766 0.07940 0.08147 0.08522 Eigenvalues --- 0.08684 0.10272 0.10899 0.12307 0.15977 Eigenvalues --- 0.15997 0.17545 0.21753 0.35959 0.36030 Eigenvalues --- 0.36030 0.36030 0.36037 0.36057 0.36059 Eigenvalues --- 0.36059 0.36076 0.36368 0.37020 0.38898 Eigenvalues --- 0.41450 0.436521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.57164 -0.56958 0.17241 -0.17237 0.17229 D4 D17 D35 D20 D36 1 -0.17220 -0.17162 0.17158 -0.17152 0.17144 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06595 -0.06595 -0.02679 -0.15684 2 R2 -0.57164 0.57164 0.00000 0.00741 3 R3 0.00415 -0.00415 0.00000 0.01817 4 R4 0.00345 -0.00345 0.00000 0.01925 5 R5 -0.06564 0.06564 0.00908 0.01996 6 R6 0.00008 -0.00008 0.00000 0.03308 7 R7 0.56958 -0.56958 -0.02185 0.03658 8 R8 -0.00412 0.00412 0.00000 0.03956 9 R9 -0.00342 0.00342 0.02212 0.05036 10 R10 -0.06565 0.06565 0.00091 0.05042 11 R11 -0.00342 0.00342 0.05630 0.05209 12 R12 -0.00412 0.00412 0.00009 0.05465 13 R13 0.06594 -0.06594 0.02786 0.05559 14 R14 0.00009 -0.00009 -0.00214 0.05948 15 R15 0.00345 -0.00345 0.00000 0.07364 16 R16 0.00415 -0.00415 0.00135 0.07678 17 A1 0.11095 -0.11095 0.00517 0.07766 18 A2 -0.02453 0.02453 0.00000 0.07940 19 A3 -0.02792 0.02792 -0.00461 0.08147 20 A4 0.04454 -0.04454 -0.00318 0.08522 21 A5 0.00860 -0.00860 0.00000 0.08684 22 A6 -0.02494 0.02494 0.00000 0.10272 23 A7 -0.00040 0.00040 -0.07452 0.10899 24 A8 -0.01286 0.01286 0.00000 0.12307 25 A9 0.01326 -0.01326 0.00113 0.15977 26 A10 -0.11153 0.11153 0.00000 0.15997 27 A11 0.03474 -0.03474 0.00000 0.17545 28 A12 0.02685 -0.02685 0.04061 0.21753 29 A13 -0.04509 0.04509 0.00168 0.35959 30 A14 -0.00752 0.00752 -0.00175 0.36030 31 A15 0.02888 -0.02888 -0.00003 0.36030 32 A16 -0.11155 0.11155 -0.00261 0.36030 33 A17 -0.00747 0.00747 -0.00100 0.36037 34 A18 -0.04510 0.04510 -0.00149 0.36057 35 A19 0.02686 -0.02686 -0.00001 0.36059 36 A20 0.03473 -0.03473 -0.00003 0.36059 37 A21 0.02888 -0.02888 -0.00599 0.36076 38 A22 -0.00041 0.00041 0.00000 0.36368 39 A23 0.01326 -0.01326 -0.02027 0.37020 40 A24 -0.01285 0.01285 0.00000 0.38898 41 A25 0.11094 -0.11094 -0.00002 0.41450 42 A26 0.00865 -0.00865 -0.05810 0.43652 43 A27 0.04453 -0.04453 0.000001000.00000 44 A28 -0.02792 0.02792 0.000001000.00000 45 A29 -0.02454 0.02454 0.000001000.00000 46 A30 -0.02494 0.02494 0.000001000.00000 47 D1 0.05620 -0.05620 0.000001000.00000 48 D2 0.05603 -0.05603 0.000001000.00000 49 D3 0.17237 -0.17237 0.000001000.00000 50 D4 0.17220 -0.17220 0.000001000.00000 51 D5 -0.01300 0.01300 0.000001000.00000 52 D6 -0.01317 0.01317 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01081 0.01081 0.000001000.00000 55 D9 -0.00930 0.00930 0.000001000.00000 56 D10 0.00930 -0.00930 0.000001000.00000 57 D11 -0.00152 0.00152 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01082 -0.01082 0.000001000.00000 60 D14 0.00001 -0.00001 0.000001000.00000 61 D15 0.00152 -0.00152 0.000001000.00000 62 D16 0.05577 -0.05577 0.000001000.00000 63 D17 0.17162 -0.17162 0.000001000.00000 64 D18 -0.01292 0.01292 0.000001000.00000 65 D19 0.05567 -0.05567 0.000001000.00000 66 D20 0.17152 -0.17152 0.000001000.00000 67 D21 -0.01302 0.01302 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00585 0.00585 0.000001000.00000 70 D24 -0.00333 0.00333 0.000001000.00000 71 D25 0.00333 -0.00333 0.000001000.00000 72 D26 -0.00252 0.00252 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00584 -0.00584 0.000001000.00000 75 D29 -0.00001 0.00001 0.000001000.00000 76 D30 0.00251 -0.00251 0.000001000.00000 77 D31 -0.05571 0.05571 0.000001000.00000 78 D32 -0.05557 0.05557 0.000001000.00000 79 D33 0.01292 -0.01292 0.000001000.00000 80 D34 0.01307 -0.01307 0.000001000.00000 81 D35 -0.17158 0.17158 0.000001000.00000 82 D36 -0.17144 0.17144 0.000001000.00000 83 D37 -0.05626 0.05626 0.000001000.00000 84 D38 0.01299 -0.01299 0.000001000.00000 85 D39 -0.17241 0.17241 0.000001000.00000 86 D40 -0.05614 0.05614 0.000001000.00000 87 D41 0.01312 -0.01312 0.000001000.00000 88 D42 -0.17229 0.17229 0.000001000.00000 RFO step: Lambda0=4.448239716D-03 Lambda=-8.08746359D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06941359 RMS(Int)= 0.00300483 Iteration 2 RMS(Cart)= 0.00401259 RMS(Int)= 0.00043831 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68012 -0.04421 0.00000 -0.03198 -0.03198 2.64814 R2 4.38384 0.06426 0.00000 0.21767 0.21768 4.60152 R3 2.04076 -0.00560 0.00000 -0.00409 -0.00409 2.03667 R4 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R5 2.64611 -0.07067 0.00000 -0.03158 -0.03158 2.61453 R6 2.03253 -0.01834 0.00000 -0.01172 -0.01172 2.02082 R7 4.70996 0.08961 0.00000 0.09722 0.09721 4.80717 R8 2.03804 -0.00333 0.00000 -0.00165 -0.00165 2.03639 R9 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R10 2.64612 -0.07068 0.00000 -0.03159 -0.03159 2.61453 R11 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R12 2.03804 -0.00333 0.00000 -0.00165 -0.00165 2.03639 R13 2.68010 -0.04420 0.00000 -0.03197 -0.03197 2.64813 R14 2.03254 -0.01834 0.00000 -0.01172 -0.01172 2.02082 R15 2.04106 -0.00489 0.00000 -0.00355 -0.00355 2.03751 R16 2.04076 -0.00560 0.00000 -0.00409 -0.00409 2.03667 A1 1.47462 0.03637 0.00000 0.04228 0.04157 1.51619 A2 2.10134 -0.00434 0.00000 -0.00256 -0.00293 2.09841 A3 2.08045 -0.00644 0.00000 -0.00531 -0.00449 2.07596 A4 1.74296 0.00998 0.00000 0.00753 0.00783 1.75078 A5 1.91692 -0.04088 0.00000 -0.05620 -0.05611 1.86081 A6 2.00274 0.00756 0.00000 0.01024 0.00993 2.01267 A7 2.18441 0.03571 0.00000 0.02623 0.02609 2.21050 A8 2.04541 -0.01697 0.00000 -0.01049 -0.01084 2.03457 A9 2.05320 -0.01912 0.00000 -0.01648 -0.01682 2.03638 A10 1.41129 0.02961 0.00000 0.06548 0.06481 1.47610 A11 2.10589 -0.00472 0.00000 -0.00998 -0.01094 2.09496 A12 2.08330 -0.00612 0.00000 -0.01092 -0.00973 2.07358 A13 1.89620 0.00716 0.00000 0.01047 0.01091 1.90711 A14 1.90442 -0.04108 0.00000 -0.05519 -0.05513 1.84929 A15 1.95776 0.01197 0.00000 0.00847 0.00808 1.96583 A16 1.41123 0.02961 0.00000 0.06548 0.06481 1.47604 A17 1.90460 -0.04108 0.00000 -0.05520 -0.05514 1.84945 A18 1.89619 0.00716 0.00000 0.01047 0.01091 1.90709 A19 2.08325 -0.00612 0.00000 -0.01092 -0.00973 2.07353 A20 2.10591 -0.00472 0.00000 -0.00998 -0.01094 2.09497 A21 1.95774 0.01197 0.00000 0.00847 0.00808 1.96582 A22 2.18440 0.03571 0.00000 0.02623 0.02609 2.21050 A23 2.05317 -0.01912 0.00000 -0.01648 -0.01682 2.03634 A24 2.04545 -0.01697 0.00000 -0.01049 -0.01084 2.03461 A25 1.47467 0.03637 0.00000 0.04228 0.04157 1.51624 A26 1.91677 -0.04087 0.00000 -0.05620 -0.05611 1.86067 A27 1.74296 0.00998 0.00000 0.00753 0.00783 1.75079 A28 2.08051 -0.00644 0.00000 -0.00531 -0.00450 2.07601 A29 2.10133 -0.00434 0.00000 -0.00255 -0.00293 2.09840 A30 2.00273 0.00756 0.00000 0.01024 0.00993 2.01267 D1 1.83705 -0.05432 0.00000 -0.10665 -0.10687 1.73018 D2 -1.28472 -0.03032 0.00000 -0.06102 -0.06099 -1.34571 D3 -2.73191 -0.02164 0.00000 -0.07342 -0.07373 -2.80565 D4 0.42950 0.00236 0.00000 -0.02779 -0.02785 0.40165 D5 -0.07697 -0.02702 0.00000 -0.06516 -0.06524 -0.14221 D6 3.08444 -0.00303 0.00000 -0.01953 -0.01935 3.06509 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.07866 -0.00249 0.00000 -0.00443 -0.00370 -2.08236 D9 2.09347 0.00076 0.00000 0.00346 0.00387 2.09734 D10 -2.09348 -0.00076 0.00000 -0.00346 -0.00388 -2.09736 D11 2.11105 -0.00325 0.00000 -0.00789 -0.00757 2.10348 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.07858 0.00249 0.00000 0.00444 0.00370 2.08229 D14 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D15 -2.11113 0.00326 0.00000 0.00790 0.00758 -2.10355 D16 -1.80520 0.05678 0.00000 0.09479 0.09495 -1.71025 D17 2.62229 0.03159 0.00000 0.04531 0.04567 2.66796 D18 0.05989 0.02559 0.00000 0.06673 0.06670 0.12659 D19 1.31649 0.03271 0.00000 0.04903 0.04909 1.36558 D20 -0.53920 0.00752 0.00000 -0.00044 -0.00019 -0.53940 D21 -3.10160 0.00152 0.00000 0.02098 0.02084 -3.08077 D22 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.05989 0.00253 0.00000 0.00843 0.00724 2.06714 D24 -2.08381 -0.00384 0.00000 -0.00894 -0.00985 -2.09367 D25 2.08381 0.00384 0.00000 0.00894 0.00985 2.09366 D26 -2.13948 0.00637 0.00000 0.01737 0.01710 -2.12238 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05998 -0.00253 0.00000 -0.00842 -0.00724 -2.06722 D29 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D30 2.13940 -0.00637 0.00000 -0.01737 -0.01709 2.12231 D31 1.80519 -0.05677 0.00000 -0.09478 -0.09495 1.71024 D32 -1.31648 -0.03271 0.00000 -0.04904 -0.04910 -1.36558 D33 -0.06006 -0.02558 0.00000 -0.06672 -0.06669 -0.12675 D34 3.10145 -0.00152 0.00000 -0.02098 -0.02083 3.08062 D35 -2.62236 -0.03159 0.00000 -0.04531 -0.04567 -2.66802 D36 0.53916 -0.00752 0.00000 0.00043 0.00018 0.53934 D37 -1.83709 0.05432 0.00000 0.10667 0.10688 -1.73021 D38 0.07680 0.02703 0.00000 0.06518 0.06525 0.14205 D39 2.73183 0.02164 0.00000 0.07343 0.07375 2.80558 D40 1.28466 0.03032 0.00000 0.06104 0.06101 1.34567 D41 -3.08463 0.00303 0.00000 0.01955 0.01938 -3.06526 D42 -0.42960 -0.00235 0.00000 0.02781 0.02787 -0.40173 Item Value Threshold Converged? Maximum Force 0.089611 0.000450 NO RMS Force 0.027203 0.000300 NO Maximum Displacement 0.272773 0.001800 NO RMS Displacement 0.071350 0.001200 NO Predicted change in Energy=-9.041508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.456459 2.633315 -1.340218 2 6 0 -3.848173 1.375661 -1.449912 3 6 0 -4.259384 0.203380 -0.840922 4 6 0 -2.477401 0.759861 0.887088 5 6 0 -2.249520 1.874880 0.100311 6 6 0 -2.750696 3.165982 0.313855 7 1 0 -4.258891 3.397498 -2.074085 8 1 0 -2.942619 1.330087 -2.016877 9 1 0 -1.679169 1.724570 -0.791687 10 1 0 -3.269951 3.378535 1.234569 11 1 0 -2.282808 4.014572 -0.157892 12 1 0 -5.407549 2.710935 -0.838302 13 1 0 -4.031575 -0.747913 -1.293014 14 1 0 -5.196868 0.195762 -0.308109 15 1 0 -2.999417 0.882047 1.822713 16 1 0 -1.751371 -0.035853 0.918122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401335 0.000000 3 C 2.488518 1.383548 0.000000 4 C 3.519573 2.778452 2.543846 0.000000 5 C 2.742431 2.282127 2.778378 1.383552 0.000000 6 C 2.435019 2.742367 3.519469 2.488515 1.401329 7 H 1.077761 2.155483 3.423899 4.347342 3.329255 8 H 2.109024 1.069371 2.094328 2.995764 2.293397 9 H 2.973222 2.293377 2.995656 2.094308 1.069371 10 H 2.931328 3.398865 3.920236 2.757958 2.142149 11 H 2.833819 3.329195 4.347248 3.423886 2.155472 12 H 1.078200 2.142120 2.757920 3.920387 3.398990 13 H 3.408146 2.137246 1.077610 3.072732 3.463541 14 H 2.748658 2.124818 1.078344 3.023608 3.416593 15 H 3.897954 3.416740 3.023748 1.078342 2.124789 16 H 4.420641 3.463601 3.072718 1.077610 2.137257 6 7 8 9 10 6 C 0.000000 7 H 2.833815 0.000000 8 H 2.973156 2.451537 0.000000 9 H 2.109043 3.331396 1.803612 0.000000 10 H 1.078202 3.453339 3.856836 3.061356 0.000000 11 H 1.077761 2.820901 3.331312 2.451568 1.821521 12 H 2.931451 1.821522 3.061317 3.856930 3.051526 13 H 4.420549 4.224474 2.455176 3.449394 4.898604 14 H 3.897795 3.774862 3.047658 3.865917 4.027768 15 H 2.748613 4.806121 3.866059 3.047620 2.579061 16 H 3.408158 5.198929 3.449505 2.455148 3.750236 11 12 13 14 15 11 H 0.000000 12 H 3.453467 0.000000 13 H 5.198842 3.750160 0.000000 14 H 4.805999 2.579067 1.794009 0.000000 15 H 3.774789 4.028019 3.664679 3.136906 0.000000 16 H 4.224473 4.898725 3.255070 3.664524 1.794002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217742 1.245442 -0.192304 2 6 0 1.141064 -0.011051 0.423396 3 6 0 1.271688 -1.242491 -0.193612 4 6 0 -1.272158 -1.242085 -0.193618 5 6 0 -1.141062 -0.010696 0.423399 6 6 0 -1.217277 1.245824 -0.192290 7 1 0 1.410823 2.127315 0.396413 8 1 0 0.901817 -0.019246 1.465628 9 1 0 -0.901795 -0.019028 1.465625 10 1 0 -1.525453 1.303639 -1.223893 11 1 0 -1.410078 2.127753 0.396435 12 1 0 1.526073 1.303090 -1.223868 13 1 0 1.627172 -2.091511 0.366780 14 1 0 1.568132 -1.275627 -1.229878 15 1 0 -1.568774 -1.275051 -1.229840 16 1 0 -1.627899 -2.090997 0.366775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569155 3.5251606 2.2440082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6933744796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000963 0.000001 -0.000134 Ang= 0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724085. 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(RHF) = -231.525292953 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015309409 -0.022320780 0.010974112 2 6 -0.064178666 -0.014833477 -0.039330058 3 6 -0.009898581 0.024845944 -0.018268961 4 6 0.009591255 0.030941418 0.000623448 5 6 0.040784553 0.017932528 0.062455197 6 6 -0.003323803 -0.028126591 -0.007089954 7 1 0.006795632 -0.001063117 0.007033915 8 1 -0.008053947 -0.002932760 -0.012519962 9 1 0.012664093 0.003543047 0.007569338 10 1 -0.002656078 -0.001411332 -0.004656259 11 1 -0.006242969 -0.005133749 -0.005610011 12 1 0.004816064 0.000929215 0.002595864 13 1 0.016282963 0.001908645 0.011040570 14 1 0.004707426 0.002776509 0.005291211 15 1 -0.005807618 -0.000510925 -0.004897187 16 1 -0.010789733 -0.006544576 -0.015211264 ------------------------------------------------------------------- Cartesian Forces: Max 0.064178666 RMS 0.018923282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031964873 RMS 0.012375008 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17283 0.00680 0.01823 0.01931 0.02045 Eigenvalues --- 0.02900 0.03276 0.04364 0.05173 0.05445 Eigenvalues --- 0.05677 0.05709 0.05995 0.07083 0.07247 Eigenvalues --- 0.07736 0.07891 0.07925 0.08267 0.08320 Eigenvalues --- 0.08466 0.10232 0.12239 0.15914 0.15967 Eigenvalues --- 0.16155 0.17758 0.32409 0.36013 0.36029 Eigenvalues --- 0.36030 0.36030 0.36051 0.36057 0.36059 Eigenvalues --- 0.36059 0.36368 0.36372 0.39221 0.39620 Eigenvalues --- 0.41614 0.497671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.57561 -0.57273 0.17049 -0.17045 0.16979 D4 D17 D35 D20 D36 1 -0.16971 -0.16799 0.16795 -0.16788 0.16780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06622 -0.06622 -0.01173 -0.17283 2 R2 -0.57561 0.57561 0.00000 0.00680 3 R3 0.00419 -0.00419 0.00000 0.01823 4 R4 0.00348 -0.00348 0.00000 0.01931 5 R5 -0.06574 0.06574 0.00044 0.02045 6 R6 0.00011 -0.00011 -0.01805 0.02900 7 R7 0.57273 -0.57273 0.00000 0.03276 8 R8 -0.00414 0.00414 0.00000 0.04364 9 R9 -0.00344 0.00344 0.01135 0.05173 10 R10 -0.06575 0.06575 -0.00001 0.05445 11 R11 -0.00344 0.00344 0.00450 0.05677 12 R12 -0.00414 0.00414 -0.00002 0.05709 13 R13 0.06621 -0.06621 -0.00199 0.05995 14 R14 0.00011 -0.00011 0.00158 0.07083 15 R15 0.00348 -0.00348 0.00000 0.07247 16 R16 0.00419 -0.00419 0.00000 0.07736 17 A1 0.11101 -0.11101 0.00421 0.07891 18 A2 -0.02730 0.02730 0.00282 0.07925 19 A3 -0.02548 0.02548 -0.00049 0.08267 20 A4 0.04437 -0.04437 0.00000 0.08320 21 A5 0.00826 -0.00826 -0.00826 0.08466 22 A6 -0.02337 0.02337 0.00000 0.10232 23 A7 -0.00042 0.00042 0.00000 0.12239 24 A8 -0.01272 0.01272 0.00860 0.15914 25 A9 0.01315 -0.01315 -0.00002 0.15967 26 A10 -0.11160 0.11160 -0.01928 0.16155 27 A11 0.04001 -0.04001 0.00000 0.17758 28 A12 0.02607 -0.02607 0.01440 0.32409 29 A13 -0.04527 0.04527 -0.00252 0.36013 30 A14 -0.00765 0.00765 -0.00160 0.36029 31 A15 0.02824 -0.02824 -0.00003 0.36030 32 A16 -0.11161 0.11161 -0.00044 0.36030 33 A17 -0.00760 0.00760 -0.00234 0.36051 34 A18 -0.04527 0.04527 0.00058 0.36057 35 A19 0.02608 -0.02608 -0.00001 0.36059 36 A20 0.04000 -0.04000 0.00001 0.36059 37 A21 0.02824 -0.02824 -0.00007 0.36368 38 A22 -0.00043 0.00043 0.00204 0.36372 39 A23 0.01316 -0.01316 0.00000 0.39221 40 A24 -0.01272 0.01272 -0.00383 0.39620 41 A25 0.11099 -0.11099 0.00000 0.41614 42 A26 0.00832 -0.00832 -0.04552 0.49767 43 A27 0.04437 -0.04437 0.000001000.00000 44 A28 -0.02547 0.02547 0.000001000.00000 45 A29 -0.02731 0.02731 0.000001000.00000 46 A30 -0.02337 0.02337 0.000001000.00000 47 D1 0.05574 -0.05574 0.000001000.00000 48 D2 0.05500 -0.05500 0.000001000.00000 49 D3 0.17045 -0.17045 0.000001000.00000 50 D4 0.16971 -0.16971 0.000001000.00000 51 D5 -0.01324 0.01324 0.000001000.00000 52 D6 -0.01398 0.01398 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00872 0.00872 0.000001000.00000 55 D9 -0.00605 0.00605 0.000001000.00000 56 D10 0.00605 -0.00605 0.000001000.00000 57 D11 -0.00267 0.00267 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00873 -0.00873 0.000001000.00000 60 D14 0.00001 -0.00001 0.000001000.00000 61 D15 0.00267 -0.00267 0.000001000.00000 62 D16 0.05491 -0.05491 0.000001000.00000 63 D17 0.16799 -0.16799 0.000001000.00000 64 D18 -0.01321 0.01321 0.000001000.00000 65 D19 0.05480 -0.05480 0.000001000.00000 66 D20 0.16788 -0.16788 0.000001000.00000 67 D21 -0.01333 0.01333 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00377 0.00377 0.000001000.00000 70 D24 0.00054 -0.00054 0.000001000.00000 71 D25 -0.00054 0.00054 0.000001000.00000 72 D26 -0.00431 0.00431 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00376 -0.00376 0.000001000.00000 75 D29 -0.00001 0.00001 0.000001000.00000 76 D30 0.00431 -0.00431 0.000001000.00000 77 D31 -0.05485 0.05485 0.000001000.00000 78 D32 -0.05469 0.05469 0.000001000.00000 79 D33 0.01322 -0.01322 0.000001000.00000 80 D34 0.01337 -0.01337 0.000001000.00000 81 D35 -0.16795 0.16795 0.000001000.00000 82 D36 -0.16780 0.16780 0.000001000.00000 83 D37 -0.05580 0.05580 0.000001000.00000 84 D38 0.01323 -0.01323 0.000001000.00000 85 D39 -0.17049 0.17049 0.000001000.00000 86 D40 -0.05511 0.05511 0.000001000.00000 87 D41 0.01393 -0.01393 0.000001000.00000 88 D42 -0.16979 0.16979 0.000001000.00000 RFO step: Lambda0=7.928962547D-04 Lambda=-1.73940179D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05823344 RMS(Int)= 0.00315785 Iteration 2 RMS(Cart)= 0.00331773 RMS(Int)= 0.00123600 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00123595 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64814 -0.03128 0.00000 -0.02869 -0.02868 2.61946 R2 4.60152 0.01936 0.00000 0.00697 0.00676 4.60828 R3 2.03667 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R4 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R5 2.61453 -0.03196 0.00000 -0.02105 -0.02106 2.59347 R6 2.02082 -0.00006 0.00000 0.01793 0.01793 2.03875 R7 4.80717 0.02949 0.00000 -0.09527 -0.09507 4.71211 R8 2.03639 -0.00287 0.00000 -0.00405 -0.00405 2.03234 R9 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R10 2.61453 -0.03196 0.00000 -0.02105 -0.02106 2.59348 R11 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R12 2.03639 -0.00287 0.00000 -0.00405 -0.00405 2.03234 R13 2.64813 -0.03128 0.00000 -0.02868 -0.02868 2.61945 R14 2.02082 -0.00006 0.00000 0.01793 0.01793 2.03875 R15 2.03751 -0.00298 0.00000 -0.00398 -0.00398 2.03353 R16 2.03667 -0.00430 0.00000 -0.00687 -0.00687 2.02981 A1 1.51619 0.01462 0.00000 0.03716 0.04042 1.55661 A2 2.09841 -0.00198 0.00000 0.00371 0.00373 2.10214 A3 2.07596 -0.00109 0.00000 0.01056 0.01042 2.08638 A4 1.75078 0.00224 0.00000 -0.04918 -0.05082 1.69997 A5 1.86081 -0.01933 0.00000 -0.04526 -0.04662 1.81419 A6 2.01267 0.00394 0.00000 0.01223 0.01028 2.02294 A7 2.21050 0.00351 0.00000 -0.05204 -0.05357 2.15693 A8 2.03457 -0.00254 0.00000 0.02214 0.02092 2.05549 A9 2.03638 -0.00173 0.00000 0.02466 0.02330 2.05968 A10 1.47610 0.01240 0.00000 0.05721 0.06038 1.53648 A11 2.09496 -0.00128 0.00000 0.00760 0.00814 2.10310 A12 2.07358 -0.00134 0.00000 0.00958 0.00997 2.08355 A13 1.90711 -0.00175 0.00000 -0.06333 -0.06592 1.84119 A14 1.84929 -0.02007 0.00000 -0.05114 -0.05238 1.79691 A15 1.96583 0.00743 0.00000 0.01626 0.01331 1.97915 A16 1.47604 0.01240 0.00000 0.05723 0.06040 1.53644 A17 1.84945 -0.02007 0.00000 -0.05119 -0.05243 1.79702 A18 1.90709 -0.00175 0.00000 -0.06333 -0.06593 1.84116 A19 2.07353 -0.00134 0.00000 0.00961 0.01000 2.08353 A20 2.09497 -0.00128 0.00000 0.00759 0.00814 2.10311 A21 1.96582 0.00743 0.00000 0.01626 0.01331 1.97913 A22 2.21050 0.00351 0.00000 -0.05204 -0.05356 2.15693 A23 2.03634 -0.00172 0.00000 0.02468 0.02333 2.05967 A24 2.03461 -0.00255 0.00000 0.02211 0.02089 2.05551 A25 1.51624 0.01461 0.00000 0.03715 0.04040 1.55664 A26 1.86067 -0.01932 0.00000 -0.04523 -0.04659 1.81408 A27 1.75079 0.00224 0.00000 -0.04917 -0.05081 1.69997 A28 2.07601 -0.00109 0.00000 0.01053 0.01039 2.08640 A29 2.09840 -0.00198 0.00000 0.00372 0.00374 2.10214 A30 2.01267 0.00394 0.00000 0.01223 0.01028 2.02295 D1 1.73018 -0.02613 0.00000 -0.10944 -0.10874 1.62144 D2 -1.34571 -0.01179 0.00000 -0.01146 -0.01159 -1.35730 D3 -2.80565 -0.01512 0.00000 -0.14459 -0.14375 -2.94939 D4 0.40165 -0.00078 0.00000 -0.04661 -0.04660 0.35506 D5 -0.14221 -0.01203 0.00000 -0.07956 -0.07950 -0.22171 D6 3.06509 0.00232 0.00000 0.01843 0.01765 3.08274 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D8 -2.08236 -0.00138 0.00000 -0.01788 -0.01733 -2.09969 D9 2.09734 0.00069 0.00000 0.00831 0.00764 2.10499 D10 -2.09736 -0.00069 0.00000 -0.00833 -0.00766 -2.10502 D11 2.10348 -0.00207 0.00000 -0.02621 -0.02498 2.07850 D12 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 2.08229 0.00139 0.00000 0.01790 0.01734 2.09963 D14 -0.00006 0.00000 0.00000 0.00003 0.00002 -0.00004 D15 -2.10355 0.00208 0.00000 0.02622 0.02500 -2.07855 D16 -1.71025 0.02723 0.00000 0.10110 0.09962 -1.61063 D17 2.66796 0.02221 0.00000 0.14064 0.13961 2.80758 D18 0.12659 0.01098 0.00000 0.07429 0.07399 0.20058 D19 1.36558 0.01285 0.00000 0.00294 0.00216 1.36774 D20 -0.53940 0.00783 0.00000 0.04248 0.04216 -0.49724 D21 -3.08077 -0.00340 0.00000 -0.02386 -0.02347 -3.10424 D22 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D23 2.06714 0.00106 0.00000 0.02327 0.02236 2.08950 D24 -2.09367 -0.00280 0.00000 -0.02223 -0.02101 -2.11467 D25 2.09366 0.00280 0.00000 0.02221 0.02099 2.11465 D26 -2.12238 0.00386 0.00000 0.04548 0.04336 -2.07902 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 -2.06722 -0.00106 0.00000 -0.02325 -0.02234 -2.08956 D29 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D30 2.12231 -0.00386 0.00000 -0.04546 -0.04334 2.07897 D31 1.71024 -0.02723 0.00000 -0.10108 -0.09961 1.61064 D32 -1.36558 -0.01285 0.00000 -0.00295 -0.00218 -1.36775 D33 -0.12675 -0.01097 0.00000 -0.07424 -0.07393 -0.20068 D34 3.08062 0.00341 0.00000 0.02389 0.02350 3.10412 D35 -2.66802 -0.02221 0.00000 -0.14062 -0.13959 -2.80762 D36 0.53934 -0.00783 0.00000 -0.04249 -0.04216 0.49718 D37 -1.73021 0.02614 0.00000 0.10947 0.10877 -1.62144 D38 0.14205 0.01203 0.00000 0.07961 0.07955 0.22161 D39 2.80558 0.01512 0.00000 0.14463 0.14378 2.94936 D40 1.34567 0.01179 0.00000 0.01151 0.01164 1.35731 D41 -3.06526 -0.00231 0.00000 -0.01834 -0.01757 -3.08283 D42 -0.40173 0.00078 0.00000 0.04667 0.04666 -0.35507 Item Value Threshold Converged? Maximum Force 0.031965 0.000450 NO RMS Force 0.012375 0.000300 NO Maximum Displacement 0.186101 0.001800 NO RMS Displacement 0.059606 0.001200 NO Predicted change in Energy=-2.661910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.453791 2.606504 -1.336961 2 6 0 -3.864389 1.364728 -1.515928 3 6 0 -4.244462 0.238139 -0.830485 4 6 0 -2.497730 0.783634 0.863356 5 6 0 -2.183642 1.889599 0.113893 6 6 0 -2.745507 3.139975 0.319522 7 1 0 -4.243917 3.411566 -2.016355 8 1 0 -2.968756 1.315094 -2.115357 9 1 0 -1.581312 1.748329 -0.769951 10 1 0 -3.306073 3.328429 1.218541 11 1 0 -2.341770 4.005565 -0.171904 12 1 0 -5.377596 2.681472 -0.790199 13 1 0 -3.989625 -0.738559 -1.201626 14 1 0 -5.154073 0.252484 -0.252757 15 1 0 -3.068754 0.903751 1.769375 16 1 0 -1.840453 -0.067393 0.882478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386157 0.000000 3 C 2.430944 1.372403 0.000000 4 C 3.462719 2.804714 2.493539 0.000000 5 C 2.787922 2.399317 2.804667 1.372408 0.000000 6 C 2.438599 2.787881 3.462664 2.430945 1.386152 7 H 1.074127 2.141031 3.387761 4.271759 3.331527 8 H 2.116358 1.078860 2.106693 3.062196 2.432287 9 H 3.051082 2.432298 3.062141 2.106691 1.078860 10 H 2.892927 3.412501 3.824785 2.693614 2.133150 11 H 2.788434 3.331485 4.271706 3.387762 2.141027 12 H 1.076097 2.133141 2.693602 3.824874 3.412593 13 H 3.379824 2.130326 1.075466 2.967654 3.449548 14 H 2.684641 2.120370 1.077667 2.929844 3.411457 15 H 3.803553 3.411561 2.929949 1.077667 2.120364 16 H 4.348008 3.449586 2.967635 1.075466 2.130333 6 7 8 9 10 6 C 0.000000 7 H 2.788425 0.000000 8 H 3.051012 2.455816 0.000000 9 H 2.116360 3.377772 1.980609 0.000000 10 H 1.076096 3.369127 3.909243 3.070117 0.000000 11 H 1.074127 2.715326 3.377685 2.455824 1.822562 12 H 2.893026 1.822560 3.070105 3.909340 2.957160 13 H 4.347960 4.236978 2.468719 3.488686 4.781720 14 H 3.803459 3.730745 3.061704 3.907641 3.878306 15 H 2.684635 4.690618 3.907729 3.061694 2.497760 16 H 3.379831 5.126698 3.488747 2.468709 3.713837 11 12 13 14 15 11 H 0.000000 12 H 3.369236 0.000000 13 H 5.126643 3.713805 0.000000 14 H 4.690544 2.497757 1.799571 0.000000 15 H 3.730727 3.878461 3.517390 2.976864 0.000000 16 H 4.236984 4.781787 3.068045 3.517266 1.799564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219416 1.216360 -0.200940 2 6 0 1.199659 -0.006780 0.450956 3 6 0 1.246652 -1.214431 -0.199323 4 6 0 -1.246887 -1.214230 -0.199349 5 6 0 -1.199658 -0.006597 0.450955 6 6 0 -1.219183 1.216557 -0.200913 7 1 0 1.357855 2.126151 0.353013 8 1 0 0.990299 -0.009013 1.509304 9 1 0 -0.990310 -0.008903 1.509306 10 1 0 -1.478413 1.257527 -1.244514 11 1 0 -1.357472 2.126361 0.353056 12 1 0 1.478747 1.257246 -1.244521 13 1 0 1.533839 -2.107093 0.327274 14 1 0 1.488261 -1.240488 -1.249233 15 1 0 -1.488602 -1.240208 -1.249238 16 1 0 -1.534205 -2.106857 0.327236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574031 3.4863390 2.2755636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4164335704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000935 0.000001 -0.000043 Ang= 0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724199. 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(RHF) = -231.554326659 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0020 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 0.016295050 -0.010394263 0.005154387 2 6 -0.041967273 -0.002215318 -0.024711530 3 6 -0.001788379 0.004695015 -0.006058966 4 6 0.004298556 0.006601028 -0.000164913 5 6 0.023419863 0.018195851 0.038695307 6 6 -0.001423541 -0.015919333 -0.012020196 7 1 0.003817310 0.000293732 0.003864058 8 1 -0.010733007 -0.002131242 -0.005911418 9 1 0.006078386 0.003120573 0.010390636 10 1 -0.002275314 -0.001092156 -0.003379995 11 1 -0.003696992 -0.002052907 -0.003422292 12 1 0.003511569 0.000717562 0.002234154 13 1 0.011940084 0.001652044 0.007848527 14 1 0.004151064 0.002766861 0.003254890 15 1 -0.003874397 0.000259783 -0.004524153 16 1 -0.007752979 -0.004497229 -0.011248495 ------------------------------------------------------------------- Cartesian Forces: Max 0.041967273 RMS 0.011696477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019407272 RMS 0.007934597 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22069 0.00647 0.01194 0.01816 0.01968 Eigenvalues --- 0.02230 0.03480 0.04491 0.05444 0.05718 Eigenvalues --- 0.05748 0.05936 0.06399 0.07291 0.07304 Eigenvalues --- 0.07643 0.07821 0.08100 0.08128 0.08304 Eigenvalues --- 0.08512 0.09967 0.12608 0.15770 0.15771 Eigenvalues --- 0.16194 0.17603 0.32362 0.36024 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36368 0.38867 0.39314 0.40669 Eigenvalues --- 0.41487 0.495471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.56333 -0.56056 0.18603 0.18602 -0.17791 R10 D17 D35 D20 D36 1 -0.17791 0.14761 -0.14757 0.13901 -0.13898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06549 0.18603 0.00111 -0.22069 2 R2 -0.57246 -0.56056 0.00000 0.00647 3 R3 0.00408 -0.00111 -0.03409 0.01194 4 R4 0.00340 -0.00099 0.00000 0.01816 5 R5 -0.06659 -0.17791 0.00000 0.01968 6 R6 0.00003 0.01978 0.01249 0.02230 7 R7 0.57498 0.56333 0.00000 0.03480 8 R8 -0.00423 -0.00250 0.00000 0.04491 9 R9 -0.00349 0.00091 0.01720 0.05444 10 R10 -0.06660 -0.17791 -0.00222 0.05718 11 R11 -0.00349 0.00091 0.00000 0.05748 12 R12 -0.00423 -0.00250 0.00000 0.05936 13 R13 0.06548 0.18602 0.00043 0.06399 14 R14 0.00003 0.01977 0.00223 0.07291 15 R15 0.00340 -0.00099 0.00002 0.07304 16 R16 0.00408 -0.00111 0.00000 0.07643 17 A1 0.11191 0.10990 0.00832 0.07821 18 A2 -0.02398 -0.02035 0.00000 0.08100 19 A3 -0.02220 -0.02703 0.00079 0.08128 20 A4 0.04072 -0.00187 -0.00345 0.08304 21 A5 0.00830 0.02299 -0.00500 0.08512 22 A6 -0.01903 -0.00609 0.00000 0.09967 23 A7 -0.00022 -0.04480 0.00000 0.12608 24 A8 -0.01291 0.02428 0.00908 0.15770 25 A9 0.01295 0.01898 0.00131 0.15771 26 A10 -0.10951 -0.10912 -0.02208 0.16194 27 A11 0.03662 0.03208 0.00000 0.17603 28 A12 0.02314 0.03041 0.02084 0.32362 29 A13 -0.04165 -0.02052 -0.00312 0.36024 30 A14 -0.01108 -0.00275 -0.00008 0.36030 31 A15 0.02377 0.00683 -0.00009 0.36030 32 A16 -0.10953 -0.10915 -0.00041 0.36030 33 A17 -0.01102 -0.00270 -0.00048 0.36057 34 A18 -0.04165 -0.02054 -0.00002 0.36059 35 A19 0.02314 0.03042 -0.00001 0.36059 36 A20 0.03661 0.03209 -0.00261 0.36063 37 A21 0.02377 0.00682 0.00000 0.36368 38 A22 -0.00023 -0.04479 -0.01445 0.38867 39 A23 0.01295 0.01899 0.00001 0.39314 40 A24 -0.01291 0.02427 -0.00634 0.40669 41 A25 0.11188 0.10987 0.00001 0.41487 42 A26 0.00836 0.02305 -0.05036 0.49547 43 A27 0.04072 -0.00187 0.000001000.00000 44 A28 -0.02220 -0.02704 0.000001000.00000 45 A29 -0.02399 -0.02034 0.000001000.00000 46 A30 -0.01902 -0.00609 0.000001000.00000 47 D1 0.05705 0.05580 0.000001000.00000 48 D2 0.05722 0.06482 0.000001000.00000 49 D3 0.16892 0.11725 0.000001000.00000 50 D4 0.16909 0.12626 0.000001000.00000 51 D5 -0.01478 -0.03118 0.000001000.00000 52 D6 -0.01460 -0.02217 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00926 -0.00558 0.000001000.00000 55 D9 -0.00582 -0.00500 0.000001000.00000 56 D10 0.00582 0.00499 0.000001000.00000 57 D11 -0.00345 -0.00057 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00927 0.00558 0.000001000.00000 60 D14 0.00001 0.00001 0.000001000.00000 61 D15 0.00345 0.00058 0.000001000.00000 62 D16 0.06161 0.06216 0.000001000.00000 63 D17 0.17134 0.14761 0.000001000.00000 64 D18 -0.01133 -0.00022 0.000001000.00000 65 D19 0.05918 0.05356 0.000001000.00000 66 D20 0.16892 0.13901 0.000001000.00000 67 D21 -0.01376 -0.00882 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00405 0.00431 0.000001000.00000 70 D24 0.00022 0.00216 0.000001000.00000 71 D25 -0.00022 -0.00215 0.000001000.00000 72 D26 -0.00427 0.00215 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00404 -0.00431 0.000001000.00000 75 D29 -0.00001 0.00000 0.000001000.00000 76 D30 0.00427 -0.00215 0.000001000.00000 77 D31 -0.06155 -0.06209 0.000001000.00000 78 D32 -0.05907 -0.05350 0.000001000.00000 79 D33 0.01134 0.00024 0.000001000.00000 80 D34 0.01381 0.00883 0.000001000.00000 81 D35 -0.17130 -0.14757 0.000001000.00000 82 D36 -0.16883 -0.13898 0.000001000.00000 83 D37 -0.05711 -0.05586 0.000001000.00000 84 D38 0.01477 0.03118 0.000001000.00000 85 D39 -0.16896 -0.11727 0.000001000.00000 86 D40 -0.05733 -0.06487 0.000001000.00000 87 D41 0.01456 0.02216 0.000001000.00000 88 D42 -0.16917 -0.12629 0.000001000.00000 RFO step: Lambda0=5.551564156D-06 Lambda=-3.89568732D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.07440239 RMS(Int)= 0.00356576 Iteration 2 RMS(Cart)= 0.00431983 RMS(Int)= 0.00130687 Iteration 3 RMS(Cart)= 0.00002074 RMS(Int)= 0.00130677 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60908 R2 4.60828 0.00939 0.00000 -0.09866 -0.09850 4.50978 R3 2.02981 -0.00148 0.00000 -0.00188 -0.00188 2.02792 R4 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R5 2.59347 -0.00933 0.00000 0.00528 0.00527 2.59874 R6 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03288 R7 4.71211 0.01170 0.00000 -0.15280 -0.15296 4.55914 R8 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R9 2.03650 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R10 2.59348 -0.00933 0.00000 0.00527 0.00526 2.59874 R11 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R12 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R13 2.61945 -0.01713 0.00000 -0.01038 -0.01037 2.60908 R14 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03288 R15 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R16 2.02981 -0.00148 0.00000 -0.00188 -0.00188 2.02792 A1 1.55661 0.01071 0.00000 0.06140 0.06352 1.62013 A2 2.10214 -0.00063 0.00000 0.00906 0.00905 2.11119 A3 2.08638 -0.00079 0.00000 -0.00172 -0.00074 2.08564 A4 1.69997 0.00232 0.00000 -0.02480 -0.02639 1.67357 A5 1.81419 -0.01480 0.00000 -0.07350 -0.07433 1.73986 A6 2.02294 0.00199 0.00000 0.00711 0.00525 2.02819 A7 2.15693 0.00591 0.00000 -0.02626 -0.02727 2.12967 A8 2.05549 -0.00391 0.00000 0.00633 0.00510 2.06059 A9 2.05968 -0.00332 0.00000 0.00757 0.00628 2.06596 A10 1.53648 0.01035 0.00000 0.07260 0.07436 1.61084 A11 2.10310 -0.00055 0.00000 0.01233 0.01332 2.11642 A12 2.08355 -0.00124 0.00000 -0.00085 0.00041 2.08395 A13 1.84119 -0.00221 0.00000 -0.06636 -0.06827 1.77292 A14 1.79691 -0.01524 0.00000 -0.07868 -0.07968 1.71723 A15 1.97915 0.00499 0.00000 0.02379 0.01914 1.99829 A16 1.53644 0.01035 0.00000 0.07262 0.07438 1.61082 A17 1.79702 -0.01524 0.00000 -0.07873 -0.07973 1.71730 A18 1.84116 -0.00222 0.00000 -0.06636 -0.06827 1.77290 A19 2.08353 -0.00124 0.00000 -0.00085 0.00041 2.08394 A20 2.10311 -0.00055 0.00000 0.01233 0.01332 2.11643 A21 1.97913 0.00499 0.00000 0.02381 0.01915 1.99828 A22 2.15693 0.00591 0.00000 -0.02625 -0.02726 2.12967 A23 2.05967 -0.00332 0.00000 0.00757 0.00629 2.06595 A24 2.05551 -0.00391 0.00000 0.00633 0.00509 2.06060 A25 1.55664 0.01071 0.00000 0.06139 0.06351 1.62015 A26 1.81408 -0.01480 0.00000 -0.07346 -0.07429 1.73979 A27 1.69997 0.00232 0.00000 -0.02480 -0.02639 1.67359 A28 2.08640 -0.00079 0.00000 -0.00172 -0.00074 2.08566 A29 2.10214 -0.00063 0.00000 0.00905 0.00904 2.11118 A30 2.02295 0.00199 0.00000 0.00710 0.00525 2.02820 D1 1.62144 -0.01928 0.00000 -0.12934 -0.12886 1.49257 D2 -1.35730 -0.00930 0.00000 -0.04010 -0.04014 -1.39744 D3 -2.94939 -0.01029 0.00000 -0.12120 -0.12044 -3.06984 D4 0.35506 -0.00031 0.00000 -0.03196 -0.03172 0.32334 D5 -0.22171 -0.00828 0.00000 -0.07985 -0.07986 -0.30157 D6 3.08274 0.00170 0.00000 0.00940 0.00886 3.09161 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 -2.09969 -0.00026 0.00000 -0.00590 -0.00464 -2.10433 D9 2.10499 0.00103 0.00000 0.01640 0.01607 2.12106 D10 -2.10502 -0.00103 0.00000 -0.01640 -0.01607 -2.12109 D11 2.07850 -0.00129 0.00000 -0.02230 -0.02072 2.05778 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 2.09963 0.00026 0.00000 0.00592 0.00466 2.10429 D14 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D15 -2.07855 0.00129 0.00000 0.02232 0.02073 -2.05782 D16 -1.61063 0.01941 0.00000 0.12374 0.12320 -1.48742 D17 2.80758 0.01582 0.00000 0.15565 0.15503 2.96261 D18 0.20058 0.00763 0.00000 0.07447 0.07415 0.27473 D19 1.36774 0.00936 0.00000 0.03417 0.03410 1.40185 D20 -0.49724 0.00577 0.00000 0.06608 0.06593 -0.43131 D21 -3.10424 -0.00242 0.00000 -0.01510 -0.01495 -3.11918 D22 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D23 2.08950 -0.00014 0.00000 0.00972 0.00782 2.09732 D24 -2.11467 -0.00228 0.00000 -0.02644 -0.02464 -2.13931 D25 2.11465 0.00228 0.00000 0.02644 0.02464 2.13929 D26 -2.07902 0.00214 0.00000 0.03616 0.03245 -2.04657 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.08956 0.00014 0.00000 -0.00970 -0.00779 -2.09735 D29 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D30 2.07897 -0.00214 0.00000 -0.03615 -0.03244 2.04654 D31 1.61064 -0.01941 0.00000 -0.12374 -0.12320 1.48743 D32 -1.36775 -0.00936 0.00000 -0.03418 -0.03411 -1.40186 D33 -0.20068 -0.00763 0.00000 -0.07443 -0.07411 -0.27479 D34 3.10412 0.00242 0.00000 0.01513 0.01499 3.11910 D35 -2.80762 -0.01581 0.00000 -0.15563 -0.15502 -2.96264 D36 0.49718 -0.00576 0.00000 -0.06607 -0.06592 0.43126 D37 -1.62144 0.01928 0.00000 0.12935 0.12887 -1.49256 D38 0.22161 0.00828 0.00000 0.07989 0.07990 0.30151 D39 2.94936 0.01029 0.00000 0.12122 0.12046 3.06982 D40 1.35731 0.00930 0.00000 0.04011 0.04015 1.39747 D41 -3.08283 -0.00170 0.00000 -0.00935 -0.00882 -3.09165 D42 -0.35507 0.00031 0.00000 0.03197 0.03174 -0.32333 Item Value Threshold Converged? Maximum Force 0.019407 0.000450 NO RMS Force 0.007935 0.000300 NO Maximum Displacement 0.210892 0.001800 NO RMS Displacement 0.075021 0.001200 NO Predicted change in Energy=-2.316224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.429759 2.602665 -1.322133 2 6 0 -3.894529 1.354826 -1.572457 3 6 0 -4.214550 0.257418 -0.807969 4 6 0 -2.524514 0.785219 0.830878 5 6 0 -2.127368 1.906699 0.141156 6 6 0 -2.757995 3.124749 0.298943 7 1 0 -4.219699 3.433261 -1.968348 8 1 0 -3.042742 1.291417 -2.226437 9 1 0 -1.469713 1.782637 -0.701073 10 1 0 -3.383092 3.289410 1.156449 11 1 0 -2.393661 4.003510 -0.197694 12 1 0 -5.307947 2.688254 -0.710058 13 1 0 -3.924432 -0.733060 -1.105598 14 1 0 -5.074703 0.295381 -0.164108 15 1 0 -3.164833 0.891857 1.687895 16 1 0 -1.932313 -0.110925 0.826195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380665 0.000000 3 C 2.410573 1.375195 0.000000 4 C 3.401254 2.824432 2.412596 0.000000 5 C 2.815420 2.522676 2.824411 1.375194 0.000000 6 C 2.386474 2.815400 3.401235 2.410574 1.380664 7 H 1.073131 2.140645 3.381196 4.209685 3.340396 8 H 2.112097 1.075756 2.110531 3.141969 2.611891 9 H 3.133694 2.611909 3.141951 2.110527 1.075756 10 H 2.776779 3.383949 3.707187 2.667231 2.125924 11 H 2.715222 3.340376 4.209665 3.381195 2.140642 12 H 1.073860 2.125915 2.667221 3.707226 3.384003 13 H 3.380725 2.139654 1.074150 2.831057 3.428143 14 H 2.660927 2.121009 1.075109 2.780900 3.372879 15 H 3.686079 3.372936 2.780963 1.075109 2.121001 16 H 4.268035 3.428155 2.831038 1.074150 2.139657 6 7 8 9 10 6 C 0.000000 7 H 2.715210 0.000000 8 H 3.133645 2.457506 0.000000 9 H 2.112101 3.448618 2.245540 0.000000 10 H 1.073861 3.238049 3.943568 3.062968 0.000000 11 H 1.073130 2.606686 3.448558 2.457509 1.822805 12 H 2.776845 1.822804 3.062959 3.943636 2.747781 13 H 4.268021 4.264945 2.476320 3.538081 4.646522 14 H 3.686038 3.719221 3.061723 3.936523 3.683697 15 H 2.660924 4.575980 3.936566 3.061714 2.465427 16 H 3.380729 5.059927 3.538103 2.476312 3.711617 11 12 13 14 15 11 H 0.000000 12 H 3.238129 0.000000 13 H 5.059906 3.711598 0.000000 14 H 4.575952 2.465422 1.807544 0.000000 15 H 3.719212 3.683770 3.319782 2.726408 0.000000 16 H 4.264946 4.646545 2.843838 3.319699 1.807541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193290 1.205125 -0.203534 2 6 0 1.261338 -0.001706 0.463671 3 6 0 1.206245 -1.205409 -0.199069 4 6 0 -1.206350 -1.205318 -0.199088 5 6 0 -1.261338 -0.001619 0.463668 6 6 0 -1.193184 1.205216 -0.203516 7 1 0 1.303429 2.133876 0.322680 8 1 0 1.122760 0.001280 1.530460 9 1 0 -1.122781 0.001331 1.530460 10 1 0 -1.373806 1.235389 -1.261647 11 1 0 -1.303257 2.133965 0.322714 12 1 0 1.373975 1.235256 -1.261656 13 1 0 1.421839 -2.129386 0.304502 14 1 0 1.363123 -1.230142 -1.262383 15 1 0 -1.363286 -1.230016 -1.262395 16 1 0 -1.421999 -2.129289 0.304471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799580 3.5216438 2.3072350 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0624040285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001150 0.000001 -0.000024 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724313. 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(RHF) = -231.577180606 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0020 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 0.015991817 -0.004593184 0.003673936 2 6 -0.029923998 -0.000542726 -0.008363298 3 6 0.006575987 0.002403482 -0.000253065 4 6 -0.000371596 0.000233993 -0.006992817 5 6 0.007572654 0.011165054 0.027995543 6 6 -0.001795772 -0.010145648 -0.013570613 7 1 0.001294943 -0.000472453 0.001198042 8 1 -0.006059894 -0.001947109 -0.004980653 9 1 0.005222932 0.001577992 0.005960537 10 1 -0.001898585 -0.000007057 -0.001579526 11 1 -0.000971626 -0.001179691 -0.000999818 12 1 0.001471615 0.001047076 0.001690225 13 1 0.007007135 0.002018044 0.003475127 14 1 0.001727753 0.001488346 0.001703083 15 1 -0.002048648 0.000308386 -0.001956864 16 1 -0.003794717 -0.001354506 -0.006999840 ------------------------------------------------------------------- Cartesian Forces: Max 0.029923998 RMS 0.007781495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012859128 RMS 0.004967663 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22020 0.00625 0.01546 0.01747 0.02011 Eigenvalues --- 0.02401 0.03706 0.04721 0.05577 0.05842 Eigenvalues --- 0.05902 0.06159 0.06728 0.07185 0.07424 Eigenvalues --- 0.07686 0.07826 0.07856 0.07934 0.08552 Eigenvalues --- 0.08923 0.09471 0.13340 0.15460 0.15481 Eigenvalues --- 0.16090 0.17845 0.32191 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36062 0.36368 0.38837 0.39344 0.40699 Eigenvalues --- 0.41439 0.492161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.56912 -0.56105 0.18569 0.18568 -0.17775 R10 D17 D35 D20 D36 1 -0.17775 0.14424 -0.14421 0.13838 -0.13836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06528 0.18569 -0.00117 -0.22020 2 R2 -0.57368 -0.56105 0.00000 0.00625 3 R3 0.00405 -0.00110 -0.02444 0.01546 4 R4 0.00335 -0.00097 0.00000 0.01747 5 R5 -0.06656 -0.17775 0.00000 0.02011 6 R6 -0.00002 0.01979 0.01462 0.02401 7 R7 0.57405 0.56912 0.00000 0.03706 8 R8 -0.00427 -0.00246 0.00000 0.04721 9 R9 -0.00355 0.00095 0.00534 0.05577 10 R10 -0.06658 -0.17775 0.00002 0.05842 11 R11 -0.00354 0.00095 -0.01212 0.05902 12 R12 -0.00427 -0.00246 0.00000 0.06159 13 R13 0.06527 0.18568 0.00067 0.06728 14 R14 -0.00002 0.01978 0.00170 0.07185 15 R15 0.00335 -0.00097 0.00000 0.07424 16 R16 0.00405 -0.00110 0.00000 0.07686 17 A1 0.11122 0.10752 0.00239 0.07826 18 A2 -0.02438 -0.02018 0.00000 0.07856 19 A3 -0.01836 -0.02362 -0.00112 0.07934 20 A4 0.03974 -0.00179 -0.00236 0.08552 21 A5 0.00827 0.02475 -0.00078 0.08923 22 A6 -0.01571 -0.00426 0.00000 0.09471 23 A7 -0.00059 -0.04337 0.00000 0.13340 24 A8 -0.01276 0.02289 0.00001 0.15460 25 A9 0.01284 0.01841 0.00348 0.15481 26 A10 -0.10712 -0.10346 -0.01177 0.16090 27 A11 0.03379 0.02803 0.00000 0.17845 28 A12 0.01858 0.02569 0.01405 0.32191 29 A13 -0.04113 -0.02181 -0.00051 0.36028 30 A14 -0.01296 -0.00308 -0.00001 0.36030 31 A15 0.01873 0.00360 -0.00005 0.36030 32 A16 -0.10714 -0.10349 -0.00015 0.36031 33 A17 -0.01290 -0.00303 -0.00059 0.36057 34 A18 -0.04113 -0.02182 -0.00002 0.36059 35 A19 0.01859 0.02569 -0.00001 0.36059 36 A20 0.03378 0.02803 -0.00145 0.36062 37 A21 0.01873 0.00360 0.00000 0.36368 38 A22 -0.00059 -0.04336 -0.00690 0.38837 39 A23 0.01283 0.01842 0.00000 0.39344 40 A24 -0.01276 0.02288 -0.00308 0.40699 41 A25 0.11120 0.10748 0.00000 0.41439 42 A26 0.00833 0.02481 -0.02756 0.49216 43 A27 0.03973 -0.00180 0.000001000.00000 44 A28 -0.01836 -0.02363 0.000001000.00000 45 A29 -0.02439 -0.02017 0.000001000.00000 46 A30 -0.01570 -0.00426 0.000001000.00000 47 D1 0.05663 0.05886 0.000001000.00000 48 D2 0.05719 0.06528 0.000001000.00000 49 D3 0.16819 0.11996 0.000001000.00000 50 D4 0.16875 0.12638 0.000001000.00000 51 D5 -0.01547 -0.02926 0.000001000.00000 52 D6 -0.01491 -0.02285 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00774 -0.00410 0.000001000.00000 55 D9 -0.00305 -0.00438 0.000001000.00000 56 D10 0.00305 0.00438 0.000001000.00000 57 D11 -0.00470 0.00028 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00775 0.00411 0.000001000.00000 60 D14 0.00001 0.00001 0.000001000.00000 61 D15 0.00470 -0.00027 0.000001000.00000 62 D16 0.06396 0.05792 0.000001000.00000 63 D17 0.17438 0.14424 0.000001000.00000 64 D18 -0.01057 -0.00198 0.000001000.00000 65 D19 0.05985 0.05206 0.000001000.00000 66 D20 0.17027 0.13838 0.000001000.00000 67 D21 -0.01467 -0.00784 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00354 0.00572 0.000001000.00000 70 D24 0.00112 0.00266 0.000001000.00000 71 D25 -0.00112 -0.00265 0.000001000.00000 72 D26 -0.00466 0.00306 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00353 -0.00572 0.000001000.00000 75 D29 -0.00001 0.00000 0.000001000.00000 76 D30 0.00466 -0.00306 0.000001000.00000 77 D31 -0.06390 -0.05786 0.000001000.00000 78 D32 -0.05975 -0.05200 0.000001000.00000 79 D33 0.01058 0.00200 0.000001000.00000 80 D34 0.01473 0.00786 0.000001000.00000 81 D35 -0.17434 -0.14421 0.000001000.00000 82 D36 -0.17019 -0.13836 0.000001000.00000 83 D37 -0.05669 -0.05892 0.000001000.00000 84 D38 0.01547 0.02926 0.000001000.00000 85 D39 -0.16823 -0.11999 0.000001000.00000 86 D40 -0.05730 -0.06533 0.000001000.00000 87 D41 0.01486 0.02284 0.000001000.00000 88 D42 -0.16884 -0.12640 0.000001000.00000 RFO step: Lambda0=6.167460289D-06 Lambda=-2.45819760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.06686698 RMS(Int)= 0.00227491 Iteration 2 RMS(Cart)= 0.00329145 RMS(Int)= 0.00062785 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00062783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60908 -0.00961 0.00000 -0.00589 -0.00588 2.60320 R2 4.50978 0.00204 0.00000 -0.14240 -0.14231 4.36747 R3 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02634 R4 2.02930 -0.00016 0.00000 0.00001 0.00001 2.02932 R5 2.59874 -0.00551 0.00000 -0.00134 -0.00135 2.59739 R6 2.03288 -0.00166 0.00000 0.00078 0.00078 2.03366 R7 4.55914 0.00069 0.00000 -0.17738 -0.17747 4.38167 R8 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R10 2.59874 -0.00551 0.00000 -0.00134 -0.00135 2.59739 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60908 -0.00961 0.00000 -0.00589 -0.00588 2.60320 R14 2.03288 -0.00166 0.00000 0.00078 0.00078 2.03366 R15 2.02930 -0.00016 0.00000 0.00001 0.00001 2.02932 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02634 A1 1.62013 0.00669 0.00000 0.05788 0.05787 1.67800 A2 2.11119 -0.00082 0.00000 -0.00002 -0.00073 2.11045 A3 2.08564 0.00016 0.00000 0.00100 0.00213 2.08777 A4 1.67357 0.00283 0.00000 0.00545 0.00517 1.67875 A5 1.73986 -0.00994 0.00000 -0.06891 -0.06898 1.67088 A6 2.02819 0.00070 0.00000 0.00023 -0.00021 2.02799 A7 2.12967 0.00510 0.00000 -0.00737 -0.00791 2.12176 A8 2.06059 -0.00311 0.00000 -0.00103 -0.00156 2.05904 A9 2.06596 -0.00320 0.00000 -0.00430 -0.00480 2.06116 A10 1.61084 0.00687 0.00000 0.06472 0.06466 1.67550 A11 2.11642 -0.00096 0.00000 -0.00135 -0.00086 2.11556 A12 2.08395 -0.00029 0.00000 0.00031 0.00153 2.08548 A13 1.77292 -0.00063 0.00000 -0.03661 -0.03684 1.73608 A14 1.71723 -0.00986 0.00000 -0.06699 -0.06721 1.65002 A15 1.99829 0.00257 0.00000 0.01609 0.01393 2.01222 A16 1.61082 0.00687 0.00000 0.06473 0.06467 1.67549 A17 1.71730 -0.00987 0.00000 -0.06703 -0.06725 1.65005 A18 1.77290 -0.00063 0.00000 -0.03661 -0.03684 1.73606 A19 2.08394 -0.00029 0.00000 0.00032 0.00154 2.08547 A20 2.11643 -0.00096 0.00000 -0.00136 -0.00086 2.11557 A21 1.99828 0.00257 0.00000 0.01609 0.01393 2.01221 A22 2.12967 0.00510 0.00000 -0.00737 -0.00791 2.12176 A23 2.06595 -0.00320 0.00000 -0.00430 -0.00479 2.06116 A24 2.06060 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A25 1.62015 0.00669 0.00000 0.05787 0.05786 1.67801 A26 1.73979 -0.00993 0.00000 -0.06888 -0.06895 1.67084 A27 1.67359 0.00283 0.00000 0.00545 0.00517 1.67876 A28 2.08566 0.00016 0.00000 0.00099 0.00212 2.08778 A29 2.11118 -0.00082 0.00000 -0.00002 -0.00073 2.11045 A30 2.02820 0.00070 0.00000 0.00023 -0.00021 2.02799 D1 1.49257 -0.01286 0.00000 -0.11241 -0.11241 1.38016 D2 -1.39744 -0.00686 0.00000 -0.05362 -0.05359 -1.45103 D3 -3.06984 -0.00554 0.00000 -0.07045 -0.07044 -3.14028 D4 0.32334 0.00046 0.00000 -0.01167 -0.01162 0.31172 D5 -0.30157 -0.00529 0.00000 -0.06668 -0.06679 -0.36836 D6 3.09161 0.00071 0.00000 -0.00790 -0.00797 3.08364 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.10433 -0.00011 0.00000 -0.00328 -0.00215 -2.10648 D9 2.12106 0.00052 0.00000 0.00940 0.01009 2.13115 D10 -2.12109 -0.00052 0.00000 -0.00939 -0.01009 -2.13118 D11 2.05778 -0.00063 0.00000 -0.01268 -0.01224 2.04554 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.10429 0.00011 0.00000 0.00329 0.00216 2.10645 D14 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D15 -2.05782 0.00063 0.00000 0.01269 0.01225 -2.04557 D16 -1.48742 0.01272 0.00000 0.10862 0.10865 -1.37877 D17 2.96261 0.00927 0.00000 0.11100 0.11098 3.07359 D18 0.27473 0.00526 0.00000 0.06877 0.06872 0.34345 D19 1.40185 0.00672 0.00000 0.05012 0.05021 1.45205 D20 -0.43131 0.00327 0.00000 0.05249 0.05254 -0.37877 D21 -3.11918 -0.00074 0.00000 0.01026 0.01027 -3.10891 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.09732 -0.00026 0.00000 0.00403 0.00270 2.10001 D24 -2.13931 -0.00074 0.00000 -0.00946 -0.00884 -2.14815 D25 2.13929 0.00074 0.00000 0.00946 0.00884 2.14813 D26 -2.04657 0.00048 0.00000 0.01349 0.01154 -2.03503 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.09735 0.00026 0.00000 -0.00402 -0.00269 -2.10004 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 2.04654 -0.00048 0.00000 -0.01348 -0.01152 2.03501 D31 1.48743 -0.01272 0.00000 -0.10862 -0.10865 1.37878 D32 -1.40186 -0.00672 0.00000 -0.05011 -0.05020 -1.45206 D33 -0.27479 -0.00525 0.00000 -0.06874 -0.06868 -0.34347 D34 3.11910 0.00075 0.00000 -0.01022 -0.01023 3.10887 D35 -2.96264 -0.00927 0.00000 -0.11099 -0.11097 -3.07360 D36 0.43126 -0.00327 0.00000 -0.05248 -0.05252 0.37874 D37 -1.49256 0.01286 0.00000 0.11241 0.11242 -1.38015 D38 0.30151 0.00529 0.00000 0.06672 0.06683 0.36833 D39 3.06982 0.00554 0.00000 0.07046 0.07045 3.14027 D40 1.39747 0.00686 0.00000 0.05362 0.05359 1.45106 D41 -3.09165 -0.00071 0.00000 0.00793 0.00800 -3.08365 D42 -0.32333 -0.00046 0.00000 0.01168 0.01163 -0.31170 Item Value Threshold Converged? Maximum Force 0.012859 0.000450 NO RMS Force 0.004968 0.000300 NO Maximum Displacement 0.164447 0.001800 NO RMS Displacement 0.066907 0.001200 NO Predicted change in Energy=-1.332417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.399282 2.606929 -1.299501 2 6 0 -3.927301 1.347560 -1.597629 3 6 0 -4.179678 0.272246 -0.779582 4 6 0 -2.555427 0.779509 0.795465 5 6 0 -2.101793 1.917666 0.172559 6 6 0 -2.780275 3.112547 0.270420 7 1 0 -4.197174 3.438366 -1.945785 8 1 0 -3.125714 1.264648 -2.310876 9 1 0 -1.382691 1.808979 -0.620673 10 1 0 -3.464326 3.269471 1.083219 11 1 0 -2.416285 3.994527 -0.218906 12 1 0 -5.233630 2.716896 -0.632444 13 1 0 -3.862591 -0.716865 -1.047856 14 1 0 -4.994007 0.319368 -0.080169 15 1 0 -3.250600 0.863856 1.610420 16 1 0 -1.991075 -0.132385 0.766978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377555 0.000000 3 C 2.401934 1.374480 0.000000 4 C 3.335888 2.816313 2.318680 0.000000 5 C 2.814338 2.605967 2.816307 1.374481 0.000000 6 C 2.311165 2.814331 3.335887 2.401936 1.377554 7 H 1.072296 2.136706 3.374115 4.156838 3.345224 8 H 2.108691 1.076168 2.107265 3.195300 2.764470 9 H 3.193329 2.764487 3.195299 2.107265 1.076168 10 H 2.643947 3.330921 3.600710 2.666235 2.124423 11 H 2.650545 3.345218 4.156836 3.374115 2.136703 12 H 1.073868 2.124419 2.666229 3.600717 3.330945 13 H 3.376236 2.137355 1.072779 2.710285 3.395670 14 H 2.659587 2.120784 1.074491 2.631565 3.314110 15 H 3.581258 3.314132 2.631595 1.074491 2.120782 16 H 4.192092 3.395670 2.710268 1.072779 2.137358 6 7 8 9 10 6 C 0.000000 7 H 2.650533 0.000000 8 H 3.193298 2.450789 0.000000 9 H 2.108691 3.511713 2.488214 0.000000 10 H 1.073868 3.120970 3.956495 3.060962 0.000000 11 H 1.072296 2.542241 3.511676 2.450786 1.821984 12 H 2.643984 1.821983 3.060959 3.956536 2.525722 13 H 4.192094 4.264289 2.462641 3.565428 4.537727 14 H 3.581252 3.720700 3.059433 3.943690 3.520866 15 H 2.659589 4.491179 3.943703 3.059431 2.471963 16 H 3.376239 4.997621 3.565430 2.462641 3.720632 11 12 13 14 15 11 H 0.000000 12 H 3.121023 0.000000 13 H 4.997617 3.720622 0.000000 14 H 4.491179 2.471956 1.813918 0.000000 15 H 3.720701 3.520880 3.152719 2.488779 0.000000 16 H 4.264290 4.537724 2.671668 3.152671 1.813917 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155595 1.200880 -0.199447 2 6 0 1.302983 -0.000698 0.457932 3 6 0 1.159329 -1.201049 -0.196068 4 6 0 -1.159351 -1.201028 -0.196084 5 6 0 -1.302984 -0.000680 0.457928 6 6 0 -1.155570 1.200903 -0.199433 7 1 0 1.271138 2.131366 0.320806 8 1 0 1.244096 0.001233 1.532486 9 1 0 -1.244118 0.001235 1.532484 10 1 0 -1.262834 1.238369 -1.267274 11 1 0 -1.271104 2.131383 0.320833 12 1 0 1.262888 1.238326 -1.267285 13 1 0 1.335820 -2.132408 0.306204 14 1 0 1.244368 -1.233561 -1.266695 15 1 0 -1.244411 -1.233526 -1.266710 16 1 0 -1.335848 -2.132391 0.306177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036183 3.6132795 2.3497958 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3372511889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000000 -0.000016 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724371. 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(RHF) = -231.590475363 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013357093 -0.000623275 0.003986417 2 6 -0.019451461 0.000025175 -0.003741824 3 6 0.008561856 0.000933352 0.003638267 4 6 -0.003588328 -0.002860904 -0.008146018 5 6 0.003193799 0.007095365 0.018217035 6 6 -0.003357257 -0.005842054 -0.012218855 7 1 -0.000353220 -0.000291617 -0.000376488 8 1 -0.004923999 -0.001415506 -0.003775187 9 1 0.003934273 0.001351265 0.004814846 10 1 -0.000415911 0.000382342 -0.000584730 11 1 0.000440674 -0.000043380 0.000393665 12 1 0.000432646 0.000647932 0.000238524 13 1 0.003111661 0.000832988 0.000963860 14 1 0.000161155 0.000170851 -0.000065092 15 1 0.000010870 0.000123794 -0.000210394 16 1 -0.001113850 -0.000486329 -0.003134027 ------------------------------------------------------------------- Cartesian Forces: Max 0.019451461 RMS 0.005505170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008655093 RMS 0.003134624 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21985 0.00614 0.01539 0.01658 0.02040 Eigenvalues --- 0.02436 0.03865 0.04977 0.05439 0.05852 Eigenvalues --- 0.06219 0.06235 0.06745 0.07026 0.07236 Eigenvalues --- 0.07853 0.07915 0.07928 0.07946 0.08852 Eigenvalues --- 0.09027 0.09198 0.14106 0.15221 0.15232 Eigenvalues --- 0.16054 0.18237 0.32004 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36368 0.38799 0.39319 0.40693 Eigenvalues --- 0.41427 0.491071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.57579 -0.56209 0.18520 0.18519 -0.17733 R10 D17 D35 D20 D36 1 -0.17733 0.14038 -0.14035 0.13646 -0.13643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06522 0.18520 -0.00145 -0.21985 2 R2 -0.57592 -0.56209 0.00000 0.00614 3 R3 0.00407 -0.00110 -0.01807 0.01539 4 R4 0.00338 -0.00099 0.00000 0.01658 5 R5 -0.06621 -0.17733 0.00000 0.02040 6 R6 -0.00001 0.01979 0.00970 0.02436 7 R7 0.57387 0.57579 0.00000 0.03865 8 R8 -0.00426 -0.00243 0.00000 0.04977 9 R9 -0.00353 0.00096 0.00178 0.05439 10 R10 -0.06623 -0.17733 0.00000 0.05852 11 R11 -0.00353 0.00096 -0.00741 0.06219 12 R12 -0.00426 -0.00243 0.00000 0.06235 13 R13 0.06521 0.18519 0.00111 0.06745 14 R14 -0.00001 0.01977 0.00086 0.07026 15 R15 0.00338 -0.00099 0.00000 0.07236 16 R16 0.00407 -0.00110 0.00000 0.07853 17 A1 0.11045 0.10594 0.00033 0.07915 18 A2 -0.02798 -0.02228 0.00000 0.07928 19 A3 -0.01585 -0.02154 -0.00004 0.07946 20 A4 0.04101 -0.00072 0.00120 0.08852 21 A5 0.00782 0.02514 0.00000 0.09027 22 A6 -0.01410 -0.00369 -0.00057 0.09198 23 A7 -0.00057 -0.04166 0.00000 0.14106 24 A8 -0.01225 0.02201 0.00001 0.15221 25 A9 0.01223 0.01742 0.00187 0.15232 26 A10 -0.10651 -0.09926 -0.00708 0.16054 27 A11 0.03358 0.02659 0.00000 0.18237 28 A12 0.01564 0.02286 0.01008 0.32004 29 A13 -0.04200 -0.02458 -0.00015 0.36028 30 A14 -0.01247 -0.00253 -0.00001 0.36030 31 A15 0.01554 0.00180 -0.00002 0.36030 32 A16 -0.10654 -0.09929 -0.00014 0.36031 33 A17 -0.01241 -0.00248 0.00006 0.36057 34 A18 -0.04200 -0.02459 0.00000 0.36059 35 A19 0.01564 0.02286 0.00000 0.36059 36 A20 0.03357 0.02659 -0.00017 0.36064 37 A21 0.01553 0.00180 0.00000 0.36368 38 A22 -0.00057 -0.04165 -0.00612 0.38799 39 A23 0.01223 0.01742 0.00000 0.39319 40 A24 -0.01226 0.02200 -0.00069 0.40693 41 A25 0.11042 0.10591 0.00000 0.41427 42 A26 0.00788 0.02520 -0.01367 0.49107 43 A27 0.04101 -0.00073 0.000001000.00000 44 A28 -0.01585 -0.02154 0.000001000.00000 45 A29 -0.02799 -0.02227 0.000001000.00000 46 A30 -0.01410 -0.00369 0.000001000.00000 47 D1 0.05607 0.05969 0.000001000.00000 48 D2 0.05612 0.06437 0.000001000.00000 49 D3 0.16814 0.12065 0.000001000.00000 50 D4 0.16819 0.12533 0.000001000.00000 51 D5 -0.01566 -0.02841 0.000001000.00000 52 D6 -0.01561 -0.02373 0.000001000.00000 53 D7 0.00001 0.00000 0.000001000.00000 54 D8 -0.00519 -0.00177 0.000001000.00000 55 D9 0.00091 -0.00226 0.000001000.00000 56 D10 -0.00091 0.00226 0.000001000.00000 57 D11 -0.00611 0.00049 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00520 0.00178 0.000001000.00000 60 D14 0.00001 0.00001 0.000001000.00000 61 D15 0.00611 -0.00048 0.000001000.00000 62 D16 0.06305 0.05304 0.000001000.00000 63 D17 0.17415 0.14038 0.000001000.00000 64 D18 -0.01110 -0.00387 0.000001000.00000 65 D19 0.05881 0.04913 0.000001000.00000 66 D20 0.16991 0.13646 0.000001000.00000 67 D21 -0.01534 -0.00779 0.000001000.00000 68 D22 -0.00001 0.00000 0.000001000.00000 69 D23 -0.00253 0.00760 0.000001000.00000 70 D24 0.00339 0.00465 0.000001000.00000 71 D25 -0.00340 -0.00464 0.000001000.00000 72 D26 -0.00592 0.00296 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00252 -0.00760 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00592 -0.00295 0.000001000.00000 77 D31 -0.06299 -0.05298 0.000001000.00000 78 D32 -0.05871 -0.04907 0.000001000.00000 79 D33 0.01110 0.00389 0.000001000.00000 80 D34 0.01539 0.00780 0.000001000.00000 81 D35 -0.17411 -0.14035 0.000001000.00000 82 D36 -0.16982 -0.13643 0.000001000.00000 83 D37 -0.05613 -0.05974 0.000001000.00000 84 D38 0.01566 0.02840 0.000001000.00000 85 D39 -0.16818 -0.12068 0.000001000.00000 86 D40 -0.05623 -0.06442 0.000001000.00000 87 D41 0.01556 0.02373 0.000001000.00000 88 D42 -0.16828 -0.12535 0.000001000.00000 RFO step: Lambda0=9.621988114D-06 Lambda=-1.50000317D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06255277 RMS(Int)= 0.00213555 Iteration 2 RMS(Cart)= 0.00316405 RMS(Int)= 0.00049856 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00049854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 -0.00401 0.00000 0.00111 0.00113 2.60433 R2 4.36747 0.00001 0.00000 -0.16241 -0.16233 4.20514 R3 2.02634 -0.00007 0.00000 0.00029 0.00029 2.02663 R4 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R5 2.59739 -0.00112 0.00000 0.00511 0.00509 2.60248 R6 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03508 R7 4.38167 -0.00129 0.00000 -0.18465 -0.18473 4.19694 R8 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R9 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59739 -0.00112 0.00000 0.00510 0.00509 2.60248 R11 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60320 -0.00401 0.00000 0.00111 0.00113 2.60433 R14 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03508 R15 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R16 2.02634 -0.00007 0.00000 0.00029 0.00029 2.02663 A1 1.67800 0.00416 0.00000 0.05745 0.05675 1.73475 A2 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A3 2.08777 0.00016 0.00000 -0.00172 -0.00078 2.08699 A4 1.67875 0.00303 0.00000 0.02609 0.02605 1.70480 A5 1.67088 -0.00617 0.00000 -0.05913 -0.05885 1.61203 A6 2.02799 0.00015 0.00000 -0.00551 -0.00529 2.02269 A7 2.12176 0.00361 0.00000 -0.00403 -0.00453 2.11723 A8 2.05904 -0.00233 0.00000 -0.00351 -0.00369 2.05534 A9 2.06116 -0.00212 0.00000 -0.00382 -0.00400 2.05716 A10 1.67550 0.00430 0.00000 0.06170 0.06096 1.73646 A11 2.11556 -0.00086 0.00000 -0.00479 -0.00492 2.11064 A12 2.08548 -0.00005 0.00000 -0.00122 -0.00028 2.08520 A13 1.73608 0.00092 0.00000 -0.01095 -0.01074 1.72534 A14 1.65002 -0.00580 0.00000 -0.05113 -0.05097 1.59905 A15 2.01222 0.00102 0.00000 0.00474 0.00404 2.01626 A16 1.67549 0.00430 0.00000 0.06171 0.06097 1.73646 A17 1.65005 -0.00580 0.00000 -0.05116 -0.05100 1.59905 A18 1.73606 0.00092 0.00000 -0.01094 -0.01073 1.72533 A19 2.08547 -0.00005 0.00000 -0.00122 -0.00028 2.08520 A20 2.11557 -0.00086 0.00000 -0.00479 -0.00493 2.11064 A21 2.01221 0.00102 0.00000 0.00474 0.00405 2.01626 A22 2.12176 0.00361 0.00000 -0.00403 -0.00453 2.11723 A23 2.06116 -0.00212 0.00000 -0.00382 -0.00400 2.05716 A24 2.05904 -0.00233 0.00000 -0.00351 -0.00369 2.05534 A25 1.67801 0.00416 0.00000 0.05744 0.05674 1.73475 A26 1.67084 -0.00617 0.00000 -0.05910 -0.05883 1.61202 A27 1.67876 0.00303 0.00000 0.02608 0.02604 1.70481 A28 2.08778 0.00016 0.00000 -0.00172 -0.00079 2.08699 A29 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A30 2.02799 0.00015 0.00000 -0.00551 -0.00529 2.02269 D1 1.38016 -0.00866 0.00000 -0.10999 -0.11013 1.27003 D2 -1.45103 -0.00517 0.00000 -0.06774 -0.06774 -1.51877 D3 -3.14028 -0.00261 0.00000 -0.04332 -0.04355 3.09936 D4 0.31172 0.00088 0.00000 -0.00107 -0.00116 0.31056 D5 -0.36836 -0.00396 0.00000 -0.07477 -0.07481 -0.44317 D6 3.08364 -0.00047 0.00000 -0.03251 -0.03242 3.05121 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.10648 0.00023 0.00000 0.00231 0.00336 -2.10312 D9 2.13115 0.00063 0.00000 0.01378 0.01520 2.14635 D10 -2.13118 -0.00063 0.00000 -0.01378 -0.01519 -2.14637 D11 2.04554 -0.00040 0.00000 -0.01147 -0.01184 2.03370 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.10645 -0.00023 0.00000 -0.00229 -0.00334 2.10310 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 -2.04557 0.00040 0.00000 0.01148 0.01185 -2.03372 D16 -1.37877 0.00857 0.00000 0.10763 0.10783 -1.27095 D17 3.07359 0.00488 0.00000 0.08165 0.08185 -3.12774 D18 0.34345 0.00433 0.00000 0.08412 0.08414 0.42759 D19 1.45205 0.00505 0.00000 0.06538 0.06545 1.51750 D20 -0.37877 0.00136 0.00000 0.03940 0.03947 -0.33930 D21 -3.10891 0.00081 0.00000 0.04186 0.04176 -3.06715 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.10001 -0.00037 0.00000 -0.00037 -0.00127 2.09874 D24 -2.14815 -0.00047 0.00000 -0.00896 -0.00918 -2.15732 D25 2.14813 0.00047 0.00000 0.00896 0.00918 2.15731 D26 -2.03503 0.00011 0.00000 0.00859 0.00791 -2.02712 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.10004 0.00037 0.00000 0.00038 0.00128 -2.09876 D29 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D30 2.03501 -0.00011 0.00000 -0.00858 -0.00790 2.02711 D31 1.37878 -0.00857 0.00000 -0.10763 -0.10783 1.27095 D32 -1.45206 -0.00505 0.00000 -0.06538 -0.06545 -1.51751 D33 -0.34347 -0.00433 0.00000 -0.08410 -0.08411 -0.42759 D34 3.10887 -0.00081 0.00000 -0.04184 -0.04173 3.06714 D35 -3.07360 -0.00488 0.00000 -0.08164 -0.08184 3.12774 D36 0.37874 -0.00136 0.00000 -0.03938 -0.03946 0.33928 D37 -1.38015 0.00865 0.00000 0.10999 0.11012 -1.27002 D38 0.36833 0.00396 0.00000 0.07479 0.07484 0.44317 D39 3.14027 0.00261 0.00000 0.04333 0.04356 -3.09936 D40 1.45106 0.00517 0.00000 0.06773 0.06773 1.51879 D41 -3.08365 0.00047 0.00000 0.03253 0.03245 -3.05120 D42 -0.31170 -0.00088 0.00000 0.00107 0.00116 -0.31054 Item Value Threshold Converged? Maximum Force 0.008655 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.183625 0.001800 NO RMS Displacement 0.062400 0.001200 NO Predicted change in Energy=-8.342722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.364360 2.616013 -1.275209 2 6 0 -3.961520 1.341639 -1.611347 3 6 0 -4.142691 0.283063 -0.749254 4 6 0 -2.586915 0.768943 0.759383 5 6 0 -2.087559 1.926882 0.205825 6 6 0 -2.805533 3.102841 0.236364 7 1 0 -4.183745 3.439793 -1.937710 8 1 0 -3.222884 1.237521 -2.388093 9 1 0 -1.302699 1.837193 -0.526096 10 1 0 -3.537534 3.257048 1.006728 11 1 0 -2.424167 3.989308 -0.231483 12 1 0 -5.158366 2.750843 -0.564970 13 1 0 -3.815449 -0.704020 -1.011856 14 1 0 -4.919162 0.331499 -0.008785 15 1 0 -3.320878 0.830662 1.541072 16 1 0 -2.028387 -0.145911 0.721070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378151 0.000000 3 C 2.401754 1.377174 0.000000 4 C 3.272697 2.799621 2.220925 0.000000 5 C 2.802175 2.675136 2.799623 1.377174 0.000000 6 C 2.225264 2.802174 3.272704 2.401755 1.378151 7 H 1.072447 2.134982 3.373286 4.117963 3.358220 8 H 2.107539 1.076921 2.107801 3.245093 2.914205 9 H 3.246768 2.914219 3.245101 2.107802 1.076920 10 H 2.510339 3.271525 3.506319 2.674981 2.124433 11 H 2.596083 3.358218 4.117968 3.373285 2.134981 12 H 1.073809 2.124431 2.674976 3.506309 3.271528 13 H 3.375393 2.136690 1.072557 2.610786 3.374907 14 H 2.670326 2.122655 1.074033 2.494156 3.257189 15 H 3.493962 3.257186 2.494160 1.074033 2.122654 16 H 4.131601 3.374904 2.610777 1.072557 2.136691 6 7 8 9 10 6 C 0.000000 7 H 2.596075 0.000000 8 H 3.246749 2.444607 0.000000 9 H 2.107539 3.586281 2.741122 0.000000 10 H 1.073809 3.020050 3.962613 3.059416 0.000000 11 H 1.072447 2.511830 3.586258 2.444603 1.819054 12 H 2.510352 1.819053 3.059414 3.962631 2.313779 13 H 4.131607 4.261929 2.452497 3.606611 4.454433 14 H 3.493975 3.731365 3.059304 3.951396 3.391017 15 H 2.670326 4.433286 3.951388 3.059303 2.493955 16 H 3.375394 4.957011 3.606605 2.452498 3.733531 11 12 13 14 15 11 H 0.000000 12 H 3.020075 0.000000 13 H 4.957012 3.733526 0.000000 14 H 4.433300 2.493950 1.815663 0.000000 15 H 3.731365 3.390998 3.019485 2.281607 0.000000 16 H 4.261928 4.454420 2.551100 3.019468 1.815663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112619 1.200848 -0.192589 2 6 0 1.337567 -0.000288 0.444569 3 6 0 1.110477 -1.200904 -0.190694 4 6 0 -1.110448 -1.200926 -0.190703 5 6 0 -1.337569 -0.000319 0.444566 6 6 0 -1.112645 1.200827 -0.192582 7 1 0 1.255890 2.129719 0.323952 8 1 0 1.370551 0.001323 1.520983 9 1 0 -1.370571 0.001283 1.520979 10 1 0 -1.156900 1.248669 -1.264411 11 1 0 -1.255940 2.129689 0.323969 12 1 0 1.156879 1.248679 -1.264418 13 1 0 1.275576 -2.132155 0.315166 14 1 0 1.140820 -1.245219 -1.263383 15 1 0 -1.140786 -1.245233 -1.263393 16 1 0 -1.275523 -2.132185 0.315149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200116 3.7208280 2.3883135 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5919019080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000000 -0.000010 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.598471682 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009470367 -0.000059088 0.002668508 2 6 -0.011977690 0.000079978 -0.001230036 3 6 0.007955785 0.001275673 0.003470043 4 6 -0.003545588 -0.002316931 -0.007683164 5 6 0.000924618 0.004109346 0.011281086 6 6 -0.002346283 -0.003749723 -0.008789227 7 1 -0.001092497 -0.000287053 -0.000890899 8 1 -0.003987591 -0.000991655 -0.002125176 9 1 0.002251820 0.000956970 0.003925150 10 1 0.001185704 0.000695937 0.000798552 11 1 0.000915279 0.000340221 0.001056227 12 1 -0.000951055 0.000028849 -0.001273340 13 1 0.000251707 0.000068384 -0.000625219 14 1 -0.001484182 -0.000681561 -0.001754282 15 1 0.001850397 0.000359830 0.001479501 16 1 0.000579208 0.000170823 -0.000307725 ------------------------------------------------------------------- Cartesian Forces: Max 0.011977690 RMS 0.003824111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004861565 RMS 0.001831438 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21956 0.00608 0.01558 0.01668 0.02061 Eigenvalues --- 0.02453 0.03993 0.05167 0.05245 0.05970 Eigenvalues --- 0.06282 0.06565 0.06684 0.06812 0.06894 Eigenvalues --- 0.07992 0.08064 0.08116 0.08117 0.08706 Eigenvalues --- 0.09230 0.09494 0.14922 0.15032 0.15038 Eigenvalues --- 0.16116 0.18678 0.31814 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36368 0.38764 0.39286 0.40655 Eigenvalues --- 0.41442 0.490791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58121 -0.56455 0.18449 0.18448 -0.17671 R10 D17 D35 D20 D36 1 -0.17671 0.13717 -0.13714 0.13438 -0.13435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06508 0.18449 -0.00091 -0.21956 2 R2 -0.57779 -0.56455 0.00000 0.00608 3 R3 0.00412 -0.00110 0.00000 0.01558 4 R4 0.00341 -0.00100 -0.01029 0.01668 5 R5 -0.06561 -0.17671 0.00000 0.02061 6 R6 0.00000 0.01977 0.00539 0.02453 7 R7 0.57519 0.58121 0.00000 0.03993 8 R8 -0.00422 -0.00242 0.00000 0.05167 9 R9 -0.00351 0.00096 -0.00055 0.05245 10 R10 -0.06562 -0.17671 0.00000 0.05970 11 R11 -0.00350 0.00096 0.00000 0.06282 12 R12 -0.00423 -0.00242 0.00007 0.06565 13 R13 0.06507 0.18448 -0.00116 0.06684 14 R14 0.00000 0.01976 0.00079 0.06812 15 R15 0.00342 -0.00100 0.00000 0.06894 16 R16 0.00412 -0.00110 0.00000 0.07992 17 A1 0.10940 0.10493 -0.00010 0.08064 18 A2 -0.03409 -0.02630 0.00012 0.08116 19 A3 -0.01506 -0.02088 0.00000 0.08117 20 A4 0.04274 0.00063 0.00000 0.08706 21 A5 0.00800 0.02497 0.00063 0.09230 22 A6 -0.01396 -0.00427 0.00028 0.09494 23 A7 -0.00038 -0.03969 0.00000 0.14922 24 A8 -0.01143 0.02136 0.00087 0.15032 25 A9 0.01137 0.01598 0.00000 0.15038 26 A10 -0.10672 -0.09507 -0.00475 0.16116 27 A11 0.03625 0.02742 0.00000 0.18678 28 A12 0.01477 0.02205 0.00643 0.31814 29 A13 -0.04304 -0.02793 -0.00014 0.36028 30 A14 -0.01113 -0.00235 -0.00001 0.36030 31 A15 0.01423 0.00163 -0.00002 0.36030 32 A16 -0.10675 -0.09510 -0.00012 0.36031 33 A17 -0.01108 -0.00229 0.00016 0.36057 34 A18 -0.04304 -0.02794 0.00000 0.36059 35 A19 0.01477 0.02205 0.00000 0.36059 36 A20 0.03624 0.02742 0.00025 0.36064 37 A21 0.01422 0.00162 0.00000 0.36368 38 A22 -0.00038 -0.03968 -0.00457 0.38764 39 A23 0.01136 0.01598 0.00000 0.39286 40 A24 -0.01143 0.02135 0.00032 0.40655 41 A25 0.10938 0.10489 0.00000 0.41442 42 A26 0.00806 0.02503 -0.00842 0.49079 43 A27 0.04274 0.00063 0.000001000.00000 44 A28 -0.01506 -0.02089 0.000001000.00000 45 A29 -0.03410 -0.02630 0.000001000.00000 46 A30 -0.01396 -0.00428 0.000001000.00000 47 D1 0.05560 0.05864 0.000001000.00000 48 D2 0.05478 0.06246 0.000001000.00000 49 D3 0.16801 0.11978 0.000001000.00000 50 D4 0.16719 0.12360 0.000001000.00000 51 D5 -0.01539 -0.02819 0.000001000.00000 52 D6 -0.01621 -0.02437 0.000001000.00000 53 D7 0.00001 0.00000 0.000001000.00000 54 D8 -0.00221 0.00074 0.000001000.00000 55 D9 0.00574 0.00072 0.000001000.00000 56 D10 -0.00574 -0.00072 0.000001000.00000 57 D11 -0.00796 0.00001 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00222 -0.00073 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.00796 -0.00001 0.000001000.00000 62 D16 0.06048 0.04873 0.000001000.00000 63 D17 0.17208 0.13717 0.000001000.00000 64 D18 -0.01213 -0.00492 0.000001000.00000 65 D19 0.05686 0.04594 0.000001000.00000 66 D20 0.16846 0.13438 0.000001000.00000 67 D21 -0.01574 -0.00771 0.000001000.00000 68 D22 -0.00001 0.00000 0.000001000.00000 69 D23 -0.00114 0.00967 0.000001000.00000 70 D24 0.00662 0.00787 0.000001000.00000 71 D25 -0.00662 -0.00787 0.000001000.00000 72 D26 -0.00775 0.00180 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00113 -0.00967 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00775 -0.00180 0.000001000.00000 77 D31 -0.06042 -0.04867 0.000001000.00000 78 D32 -0.05676 -0.04588 0.000001000.00000 79 D33 0.01213 0.00493 0.000001000.00000 80 D34 0.01580 0.00773 0.000001000.00000 81 D35 -0.17204 -0.13714 0.000001000.00000 82 D36 -0.16837 -0.13435 0.000001000.00000 83 D37 -0.05565 -0.05869 0.000001000.00000 84 D38 0.01539 0.02818 0.000001000.00000 85 D39 -0.16805 -0.11980 0.000001000.00000 86 D40 -0.05488 -0.06251 0.000001000.00000 87 D41 0.01615 0.02436 0.000001000.00000 88 D42 -0.16728 -0.12362 0.000001000.00000 RFO step: Lambda0=3.750799011D-06 Lambda=-6.09790269D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05299024 RMS(Int)= 0.00223472 Iteration 2 RMS(Cart)= 0.00313975 RMS(Int)= 0.00064263 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00064261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R2 4.20514 0.00155 0.00000 -0.15617 -0.15607 4.04907 R3 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R4 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R5 2.60248 -0.00054 0.00000 0.00712 0.00709 2.60957 R6 2.03508 -0.00111 0.00000 0.00123 0.00123 2.03631 R7 4.19694 0.00104 0.00000 -0.17223 -0.17233 4.02461 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60248 -0.00054 0.00000 0.00712 0.00709 2.60957 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R14 2.03508 -0.00111 0.00000 0.00123 0.00123 2.03631 R15 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R16 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 A1 1.73475 0.00214 0.00000 0.05730 0.05650 1.79124 A2 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A3 2.08699 -0.00019 0.00000 -0.00839 -0.00844 2.07855 A4 1.70480 0.00241 0.00000 0.04171 0.04167 1.74646 A5 1.61203 -0.00237 0.00000 -0.02978 -0.02924 1.58279 A6 2.02269 -0.00004 0.00000 -0.01242 -0.01260 2.01009 A7 2.11723 0.00208 0.00000 -0.01011 -0.01062 2.10661 A8 2.05534 -0.00127 0.00000 0.00026 0.00020 2.05554 A9 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A10 1.73646 0.00215 0.00000 0.06010 0.05925 1.79571 A11 2.11064 -0.00080 0.00000 -0.01109 -0.01246 2.09818 A12 2.08520 -0.00031 0.00000 -0.00868 -0.00909 2.07611 A13 1.72534 0.00175 0.00000 0.01397 0.01438 1.73971 A14 1.59905 -0.00187 0.00000 -0.01300 -0.01254 1.58651 A15 2.01626 0.00026 0.00000 -0.00564 -0.00609 2.01017 A16 1.73646 0.00215 0.00000 0.06010 0.05925 1.79571 A17 1.59905 -0.00187 0.00000 -0.01302 -0.01255 1.58650 A18 1.72533 0.00175 0.00000 0.01398 0.01439 1.73971 A19 2.08520 -0.00031 0.00000 -0.00868 -0.00909 2.07611 A20 2.11064 -0.00080 0.00000 -0.01109 -0.01246 2.09818 A21 2.01626 0.00026 0.00000 -0.00564 -0.00608 2.01017 A22 2.11723 0.00208 0.00000 -0.01011 -0.01062 2.10661 A23 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A24 2.05534 -0.00127 0.00000 0.00026 0.00019 2.05554 A25 1.73475 0.00214 0.00000 0.05729 0.05650 1.79124 A26 1.61202 -0.00237 0.00000 -0.02976 -0.02922 1.58280 A27 1.70481 0.00241 0.00000 0.04170 0.04166 1.74647 A28 2.08699 -0.00019 0.00000 -0.00840 -0.00844 2.07855 A29 2.10643 -0.00066 0.00000 -0.00719 -0.00984 2.09659 A30 2.02269 -0.00004 0.00000 -0.01242 -0.01260 2.01009 D1 1.27003 -0.00486 0.00000 -0.10940 -0.10951 1.16053 D2 -1.51877 -0.00309 0.00000 -0.07612 -0.07607 -1.59484 D3 3.09936 -0.00075 0.00000 -0.02368 -0.02419 3.07516 D4 0.31056 0.00102 0.00000 0.00960 0.00924 0.31980 D5 -0.44317 -0.00330 0.00000 -0.10649 -0.10630 -0.54947 D6 3.05121 -0.00153 0.00000 -0.07321 -0.07287 2.97835 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.10312 0.00039 0.00000 0.00672 0.00758 -2.09555 D9 2.14635 0.00057 0.00000 0.01970 0.02144 2.16779 D10 -2.14637 -0.00057 0.00000 -0.01969 -0.02142 -2.16780 D11 2.03370 -0.00017 0.00000 -0.01297 -0.01386 2.01985 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.10310 -0.00039 0.00000 -0.00670 -0.00756 2.09554 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.03372 0.00017 0.00000 0.01299 0.01387 -2.01985 D16 -1.27095 0.00486 0.00000 0.10791 0.10809 -1.16286 D17 -3.12774 0.00157 0.00000 0.05430 0.05480 -3.07294 D18 0.42759 0.00386 0.00000 0.12609 0.12586 0.55344 D19 1.51750 0.00309 0.00000 0.07475 0.07480 1.59230 D20 -0.33930 -0.00020 0.00000 0.02114 0.02151 -0.31778 D21 -3.06715 0.00209 0.00000 0.09294 0.09257 -2.97459 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 2.09874 -0.00043 0.00000 -0.00377 -0.00407 2.09468 D24 -2.15732 -0.00033 0.00000 -0.01044 -0.01118 -2.16851 D25 2.15731 0.00033 0.00000 0.01045 0.01119 2.16850 D26 -2.02712 -0.00010 0.00000 0.00668 0.00712 -2.02000 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09876 0.00043 0.00000 0.00378 0.00408 -2.09468 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 2.02711 0.00010 0.00000 -0.00667 -0.00711 2.02000 D31 1.27095 -0.00486 0.00000 -0.10791 -0.10809 1.16286 D32 -1.51751 -0.00309 0.00000 -0.07475 -0.07480 -1.59231 D33 -0.42759 -0.00386 0.00000 -0.12608 -0.12584 -0.55343 D34 3.06714 -0.00209 0.00000 -0.09291 -0.09255 2.97459 D35 3.12774 -0.00157 0.00000 -0.05429 -0.05479 3.07295 D36 0.33928 0.00020 0.00000 -0.02113 -0.02149 0.31779 D37 -1.27002 0.00486 0.00000 0.10939 0.10950 -1.16052 D38 0.44317 0.00330 0.00000 0.10650 0.10631 0.54948 D39 -3.09936 0.00075 0.00000 0.02369 0.02420 -3.07516 D40 1.51879 0.00309 0.00000 0.07610 0.07606 1.59485 D41 -3.05120 0.00153 0.00000 0.07321 0.07287 -2.97833 D42 -0.31054 -0.00102 0.00000 -0.00960 -0.00924 -0.31979 Item Value Threshold Converged? Maximum Force 0.004862 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.210722 0.001800 NO RMS Displacement 0.052760 0.001200 NO Predicted change in Energy=-3.760865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.328416 2.622825 -1.253679 2 6 0 -3.998790 1.335917 -1.622996 3 6 0 -4.106949 0.294452 -0.722657 4 6 0 -2.615051 0.760380 0.724031 5 6 0 -2.075410 1.936598 0.242097 6 6 0 -2.827448 3.091585 0.201800 7 1 0 -4.183290 3.434201 -1.940734 8 1 0 -3.334393 1.208819 -2.461793 9 1 0 -1.225839 1.867333 -0.417137 10 1 0 -3.582454 3.249198 0.948607 11 1 0 -2.419579 3.985014 -0.230480 12 1 0 -5.101467 2.774799 -0.524369 13 1 0 -3.789114 -0.692619 -0.998056 14 1 0 -4.872329 0.334641 0.028866 15 1 0 -3.356807 0.807948 1.498461 16 1 0 -2.044512 -0.147771 0.693681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378832 0.000000 3 C 2.398406 1.380927 0.000000 4 C 3.211800 2.784693 2.129731 0.000000 5 C 2.790034 2.745684 2.784698 1.380927 0.000000 6 C 2.142676 2.790035 3.211806 2.398406 1.378832 7 H 1.073050 2.130209 3.368614 4.087746 3.383891 8 H 2.108799 1.077570 2.111280 3.296668 3.070133 9 H 3.300993 3.070139 3.296678 2.111283 1.077570 10 H 2.408083 3.232200 3.434929 2.679649 2.119730 11 H 2.558546 3.383892 4.087750 3.368614 2.130208 12 H 1.073591 2.119730 2.679646 3.434917 3.232193 13 H 3.368732 2.132950 1.072928 2.540712 3.374544 14 H 2.678908 2.119970 1.073410 2.399961 3.230246 15 H 3.436871 3.230231 2.399949 1.073409 2.119972 16 H 4.084683 3.374541 2.540712 1.072928 2.132951 6 7 8 9 10 6 C 0.000000 7 H 2.558544 0.000000 8 H 3.300989 2.438125 0.000000 9 H 2.108797 3.677355 3.010026 0.000000 10 H 1.073591 2.956944 3.981897 3.054250 0.000000 11 H 1.073051 2.517745 3.677349 2.438120 1.812167 12 H 2.408078 1.812167 3.054252 3.981894 2.168435 13 H 4.084686 4.251431 2.442287 3.668951 4.401150 14 H 3.436886 3.736492 3.054966 3.980571 3.317279 15 H 2.678909 4.405490 3.980554 3.054969 2.512560 16 H 3.368733 4.934069 3.668943 2.442291 3.737599 11 12 13 14 15 11 H 0.000000 12 H 2.956943 0.000000 13 H 4.934070 3.737598 0.000000 14 H 4.405504 2.512558 1.811957 0.000000 15 H 3.736493 3.317256 2.944688 2.163454 0.000000 16 H 4.251430 4.401140 2.490476 2.944698 1.811956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071317 1.199090 -0.183494 2 6 0 1.372841 0.000300 0.427379 3 6 0 1.064888 -1.199307 -0.183412 4 6 0 -1.064843 -1.199342 -0.183414 5 6 0 -1.372843 0.000255 0.427377 6 6 0 -1.071359 1.199056 -0.183493 7 1 0 1.258836 2.125010 0.325375 8 1 0 1.505008 0.000961 1.496813 9 1 0 -1.505018 0.000913 1.496810 10 1 0 -1.084243 1.256433 -1.255472 11 1 0 -1.258909 2.124967 0.325379 12 1 0 1.084192 1.256465 -1.255473 13 1 0 1.245274 -2.126399 0.325642 14 1 0 1.081758 -1.256092 -1.255185 15 1 0 -1.081697 -1.256126 -1.255188 16 1 0 -1.245202 -2.126441 0.325636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572922 3.8028270 2.4156195 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6903352126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000000 -0.000003 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602093491 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 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 0.001934695 0.000758270 -0.001536787 2 6 -0.003486776 0.000482471 0.000251873 3 6 0.004175994 -0.000850578 0.001267848 4 6 -0.000868813 -0.002425988 -0.003623639 5 6 -0.000452393 0.001430015 0.003194467 6 6 0.001266550 0.000549259 -0.002184882 7 1 -0.000605848 0.000166602 -0.000552613 8 1 -0.002291703 -0.000345131 -0.000122999 9 1 0.000180114 0.000426331 0.002274071 10 1 0.001512532 0.000730356 0.001470863 11 1 0.000463513 0.000500658 0.000484487 12 1 -0.001596044 -0.000240563 -0.001543572 13 1 -0.001150999 -0.000585191 -0.001007668 14 1 -0.002041659 -0.000966614 -0.001665349 15 1 0.001843846 0.000246986 0.002102378 16 1 0.001116988 0.000123117 0.001191522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004175994 RMS 0.001588204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004106974 RMS 0.001128650 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21931 0.00603 0.01450 0.01631 0.02078 Eigenvalues --- 0.02520 0.04138 0.04965 0.05252 0.06227 Eigenvalues --- 0.06269 0.06393 0.06600 0.06639 0.07008 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09689 0.09892 0.14849 0.14872 0.15777 Eigenvalues --- 0.16235 0.19091 0.31539 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36058 0.36059 0.36059 Eigenvalues --- 0.36065 0.36368 0.38700 0.39299 0.40599 Eigenvalues --- 0.41484 0.489551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58960 -0.56419 0.18362 0.18361 -0.17606 R10 D17 D35 D20 D36 1 -0.17606 0.13262 -0.13259 0.13134 -0.13131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06473 0.18362 -0.00155 -0.21931 2 R2 -0.57920 -0.56419 0.00000 0.00603 3 R3 0.00415 -0.00113 0.00000 0.01450 4 R4 0.00344 -0.00100 0.00300 0.01631 5 R5 -0.06496 -0.17606 0.00000 0.02078 6 R6 0.00000 0.01974 0.00103 0.02520 7 R7 0.57715 0.58960 0.00000 0.04138 8 R8 -0.00420 -0.00243 -0.00013 0.04965 9 R9 -0.00349 0.00098 0.00000 0.05252 10 R10 -0.06497 -0.17606 0.00084 0.06227 11 R11 -0.00349 0.00099 -0.00001 0.06269 12 R12 -0.00420 -0.00243 0.00000 0.06393 13 R13 0.06472 0.18361 0.00000 0.06600 14 R14 0.00000 0.01973 -0.00015 0.06639 15 R15 0.00344 -0.00100 -0.00365 0.07008 16 R16 0.00415 -0.00113 0.00000 0.07927 17 A1 0.10875 0.10294 -0.00064 0.08189 18 A2 -0.04276 -0.03215 -0.00214 0.08283 19 A3 -0.01767 -0.02276 0.00003 0.08286 20 A4 0.04432 0.00115 0.00000 0.08679 21 A5 0.00892 0.02541 0.00078 0.09689 22 A6 -0.01628 -0.00635 0.00170 0.09892 23 A7 -0.00016 -0.03713 -0.00018 0.14849 24 A8 -0.01043 0.02067 0.00000 0.14872 25 A9 0.01033 0.01430 0.00000 0.15777 26 A10 -0.10732 -0.09268 -0.00018 0.16235 27 A11 0.04258 0.03141 0.00000 0.19091 28 A12 0.01824 0.02491 0.00601 0.31539 29 A13 -0.04458 -0.03168 0.00048 0.36029 30 A14 -0.01048 -0.00283 0.00000 0.36030 31 A15 0.01633 0.00434 0.00014 0.36030 32 A16 -0.10735 -0.09271 0.00002 0.36031 33 A17 -0.01042 -0.00277 0.00024 0.36058 34 A18 -0.04458 -0.03169 0.00000 0.36059 35 A19 0.01823 0.02490 0.00000 0.36059 36 A20 0.04257 0.03142 0.00068 0.36065 37 A21 0.01633 0.00433 0.00000 0.36368 38 A22 -0.00015 -0.03711 -0.00531 0.38700 39 A23 0.01032 0.01430 0.00000 0.39299 40 A24 -0.01044 0.02065 0.00216 0.40599 41 A25 0.10873 0.10290 0.00000 0.41484 42 A26 0.00897 0.02547 -0.00270 0.48955 43 A27 0.04432 0.00115 0.000001000.00000 44 A28 -0.01767 -0.02277 0.000001000.00000 45 A29 -0.04277 -0.03214 0.000001000.00000 46 A30 -0.01628 -0.00635 0.000001000.00000 47 D1 0.05503 0.05940 0.000001000.00000 48 D2 0.05356 0.06203 0.000001000.00000 49 D3 0.16664 0.11820 0.000001000.00000 50 D4 0.16517 0.12083 0.000001000.00000 51 D5 -0.01467 -0.02483 0.000001000.00000 52 D6 -0.01614 -0.02220 0.000001000.00000 53 D7 0.00001 0.00000 0.000001000.00000 54 D8 0.00030 0.00202 0.000001000.00000 55 D9 0.01071 0.00322 0.000001000.00000 56 D10 -0.01071 -0.00322 0.000001000.00000 57 D11 -0.01042 -0.00121 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.00028 -0.00201 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.01042 0.00121 0.000001000.00000 62 D16 0.05782 0.04266 0.000001000.00000 63 D17 0.16901 0.13262 0.000001000.00000 64 D18 -0.01250 -0.00784 0.000001000.00000 65 D19 0.05484 0.04138 0.000001000.00000 66 D20 0.16603 0.13134 0.000001000.00000 67 D21 -0.01548 -0.00911 0.000001000.00000 68 D22 -0.00001 -0.00001 0.000001000.00000 69 D23 -0.00009 0.01112 0.000001000.00000 70 D24 0.01006 0.01183 0.000001000.00000 71 D25 -0.01006 -0.01184 0.000001000.00000 72 D26 -0.01014 -0.00071 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 0.00008 -0.01113 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01014 0.00071 0.000001000.00000 77 D31 -0.05776 -0.04260 0.000001000.00000 78 D32 -0.05473 -0.04132 0.000001000.00000 79 D33 0.01251 0.00785 0.000001000.00000 80 D34 0.01554 0.00913 0.000001000.00000 81 D35 -0.16897 -0.13259 0.000001000.00000 82 D36 -0.16594 -0.13131 0.000001000.00000 83 D37 -0.05509 -0.05945 0.000001000.00000 84 D38 0.01467 0.02483 0.000001000.00000 85 D39 -0.16668 -0.11822 0.000001000.00000 86 D40 -0.05366 -0.06208 0.000001000.00000 87 D41 0.01609 0.02219 0.000001000.00000 88 D42 -0.16525 -0.12085 0.000001000.00000 RFO step: Lambda0=1.101241230D-05 Lambda=-1.06604731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541128 RMS(Int)= 0.00026166 Iteration 2 RMS(Cart)= 0.00024105 RMS(Int)= 0.00017020 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00063 0.00000 0.00599 0.00599 2.61160 R2 4.04907 0.00411 0.00000 -0.03096 -0.03095 4.01812 R3 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R5 2.60957 0.00151 0.00000 0.00692 0.00692 2.61649 R6 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R7 4.02461 0.00312 0.00000 -0.02301 -0.02302 4.00159 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R10 2.60957 0.00151 0.00000 0.00692 0.00691 2.61649 R11 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60562 0.00063 0.00000 0.00599 0.00599 2.61160 R14 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R15 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R16 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79124 -0.00025 0.00000 0.01114 0.01105 1.80229 A2 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A3 2.07855 -0.00040 0.00000 -0.00744 -0.00778 2.07076 A4 1.74646 0.00109 0.00000 0.01578 0.01585 1.76231 A5 1.58279 0.00075 0.00000 0.01808 0.01815 1.60094 A6 2.01009 -0.00023 0.00000 -0.00963 -0.01005 2.00004 A7 2.10661 0.00300 0.00000 0.00495 0.00487 2.11148 A8 2.05554 -0.00137 0.00000 -0.00101 -0.00098 2.05456 A9 2.05652 -0.00159 0.00000 -0.00265 -0.00263 2.05389 A10 1.79571 -0.00013 0.00000 0.00949 0.00939 1.80509 A11 2.09818 -0.00046 0.00000 -0.00788 -0.00820 2.08998 A12 2.07611 -0.00042 0.00000 -0.00633 -0.00679 2.06932 A13 1.73971 0.00156 0.00000 0.01480 0.01492 1.75463 A14 1.58651 0.00104 0.00000 0.02661 0.02665 1.61316 A15 2.01017 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A16 1.79571 -0.00013 0.00000 0.00948 0.00938 1.80510 A17 1.58650 0.00104 0.00000 0.02661 0.02666 1.61316 A18 1.73971 0.00156 0.00000 0.01480 0.01493 1.75464 A19 2.07611 -0.00042 0.00000 -0.00633 -0.00680 2.06932 A20 2.09818 -0.00046 0.00000 -0.00788 -0.00820 2.08998 A21 2.01017 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A22 2.10661 0.00300 0.00000 0.00495 0.00487 2.11148 A23 2.05652 -0.00159 0.00000 -0.00265 -0.00263 2.05390 A24 2.05554 -0.00137 0.00000 -0.00101 -0.00098 2.05455 A25 1.79124 -0.00025 0.00000 0.01114 0.01105 1.80229 A26 1.58280 0.00075 0.00000 0.01808 0.01815 1.60095 A27 1.74647 0.00109 0.00000 0.01577 0.01585 1.76231 A28 2.07855 -0.00040 0.00000 -0.00744 -0.00778 2.07076 A29 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A30 2.01009 -0.00023 0.00000 -0.00963 -0.01005 2.00004 D1 1.16053 -0.00115 0.00000 -0.02281 -0.02288 1.13765 D2 -1.59484 -0.00086 0.00000 -0.02586 -0.02589 -1.62074 D3 3.07516 -0.00002 0.00000 0.00271 0.00258 3.07774 D4 0.31980 0.00027 0.00000 -0.00034 -0.00044 0.31935 D5 -0.54947 -0.00177 0.00000 -0.04857 -0.04847 -0.59794 D6 2.97835 -0.00148 0.00000 -0.05162 -0.05149 2.92686 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -2.09555 0.00025 0.00000 0.00130 0.00131 -2.09424 D9 2.16779 0.00022 0.00000 0.00590 0.00589 2.17368 D10 -2.16780 -0.00022 0.00000 -0.00588 -0.00588 -2.17367 D11 2.01985 0.00003 0.00000 -0.00459 -0.00458 2.01527 D12 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.09554 -0.00025 0.00000 -0.00129 -0.00129 2.09425 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.01985 -0.00003 0.00000 0.00460 0.00459 -2.01526 D16 -1.16286 0.00110 0.00000 0.02371 0.02376 -1.13910 D17 -3.07294 -0.00054 0.00000 0.00225 0.00242 -3.07053 D18 0.55344 0.00212 0.00000 0.05887 0.05875 0.61219 D19 1.59230 0.00086 0.00000 0.02711 0.02713 1.61943 D20 -0.31778 -0.00078 0.00000 0.00565 0.00579 -0.31200 D21 -2.97459 0.00188 0.00000 0.06228 0.06212 -2.91247 D22 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D23 2.09468 -0.00017 0.00000 0.00214 0.00217 2.09684 D24 -2.16851 -0.00007 0.00000 -0.00067 -0.00058 -2.16908 D25 2.16850 0.00007 0.00000 0.00068 0.00059 2.16909 D26 -2.02000 -0.00011 0.00000 0.00281 0.00275 -2.01725 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.09468 0.00017 0.00000 -0.00213 -0.00216 -2.09684 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02000 0.00011 0.00000 -0.00280 -0.00274 2.01726 D31 1.16286 -0.00110 0.00000 -0.02371 -0.02376 1.13909 D32 -1.59231 -0.00086 0.00000 -0.02711 -0.02712 -1.61943 D33 -0.55343 -0.00212 0.00000 -0.05888 -0.05876 -0.61219 D34 2.97459 -0.00188 0.00000 -0.06228 -0.06212 2.91247 D35 3.07295 0.00054 0.00000 -0.00225 -0.00242 3.07053 D36 0.31779 0.00078 0.00000 -0.00565 -0.00578 0.31200 D37 -1.16052 0.00115 0.00000 0.02280 0.02286 -1.13766 D38 0.54948 0.00177 0.00000 0.04856 0.04846 0.59794 D39 -3.07516 0.00002 0.00000 -0.00272 -0.00258 -3.07774 D40 1.59485 0.00086 0.00000 0.02584 0.02588 1.62073 D41 -2.97833 0.00148 0.00000 0.05160 0.05147 -2.92686 D42 -0.31979 -0.00027 0.00000 0.00033 0.00043 -0.31936 Item Value Threshold Converged? Maximum Force 0.004107 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.063268 0.001800 NO RMS Displacement 0.015436 0.001200 NO Predicted change in Energy=-5.425874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.321087 2.629114 -1.251206 2 6 0 -4.008951 1.335225 -1.623159 3 6 0 -4.101700 0.291472 -0.718141 4 6 0 -2.618332 0.754732 0.720269 5 6 0 -2.075233 1.939134 0.251960 6 6 0 -2.831599 3.094288 0.193153 7 1 0 -4.186827 3.433650 -1.949692 8 1 0 -3.367873 1.200561 -2.478333 9 1 0 -1.208195 1.875045 -0.384103 10 1 0 -3.573157 3.263172 0.951142 11 1 0 -2.410960 3.988264 -0.227627 12 1 0 -5.107992 2.783841 -0.537190 13 1 0 -3.792090 -0.694802 -1.008761 14 1 0 -4.885619 0.316058 0.015400 15 1 0 -3.338530 0.799215 1.515601 16 1 0 -2.033704 -0.145652 0.696329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382001 0.000000 3 C 2.407667 1.384587 0.000000 4 C 3.209267 2.786117 2.117549 0.000000 5 C 2.789165 2.760443 2.786119 1.384587 0.000000 6 C 2.126296 2.789166 3.209266 2.407666 1.382001 7 H 1.073865 2.131115 3.375980 4.094565 3.397010 8 H 2.110740 1.077236 2.112634 3.315363 3.109809 9 H 3.318220 3.109807 3.315367 2.112635 1.077236 10 H 2.410760 3.245600 3.449183 2.693931 2.117949 11 H 2.558044 3.397013 4.094567 3.375980 2.131114 12 H 1.073768 2.117949 2.693932 3.449187 3.245599 13 H 3.374468 2.132023 1.073804 2.543305 3.387424 14 H 2.696890 2.119464 1.073879 2.414511 3.254014 15 H 3.459649 3.254011 2.414505 1.073879 2.119463 16 H 4.089541 3.387422 2.543308 1.073804 2.132023 6 7 8 9 10 6 C 0.000000 7 H 2.558045 0.000000 8 H 3.318226 2.436561 0.000000 9 H 2.110739 3.708445 3.083008 0.000000 10 H 1.073768 2.969931 4.007219 3.050052 0.000000 11 H 1.073865 2.535115 3.708456 2.436559 1.807196 12 H 2.410755 1.807196 3.050053 4.007213 2.191029 13 H 4.089541 4.252679 2.435571 3.697408 4.422071 14 H 3.459646 3.750903 3.050345 4.014161 3.359114 15 H 2.696889 4.434874 4.014156 3.050346 2.538651 16 H 3.374468 4.944570 3.697402 2.435573 3.748990 11 12 13 14 15 11 H 0.000000 12 H 2.969923 0.000000 13 H 4.944573 3.748991 0.000000 14 H 4.434872 2.538652 1.807360 0.000000 15 H 3.750902 3.359120 2.968199 2.208512 0.000000 16 H 4.252679 4.422075 2.510144 2.968209 1.807360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063145 1.203686 -0.180653 2 6 0 1.380221 0.000647 0.421083 3 6 0 1.058777 -1.203976 -0.181111 4 6 0 -1.058772 -1.203982 -0.181106 5 6 0 -1.380222 0.000642 0.421083 6 6 0 -1.063151 1.203680 -0.180658 7 1 0 1.267552 2.126770 0.328583 8 1 0 1.541505 0.000327 1.486177 9 1 0 -1.541503 0.000328 1.486178 10 1 0 -1.095518 1.267665 -1.252029 11 1 0 -1.267563 2.126765 0.328574 12 1 0 1.095511 1.267676 -1.252024 13 1 0 1.255077 -2.125889 0.333281 14 1 0 1.104260 -1.270961 -1.251933 15 1 0 -1.104252 -1.270971 -1.251928 16 1 0 -1.255067 -2.125893 0.333288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400371 3.8037428 2.4052477 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3693191762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000000 0.000007 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602653787 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695540 -0.001714282 -0.002843859 2 6 -0.002164322 0.000498918 0.000811856 3 6 0.001438572 0.000431592 -0.001147726 4 6 0.000986335 0.000290285 -0.001585597 5 6 -0.000966008 0.000873544 0.001973792 6 6 0.003219487 -0.000491663 0.000952084 7 1 0.000285874 -0.000136024 -0.000230603 8 1 -0.000689509 0.000082679 0.000541106 9 1 -0.000552977 0.000125034 0.000673588 10 1 -0.000354283 0.000103945 0.000281846 11 1 0.000266372 -0.000142080 -0.000249465 12 1 -0.000306888 0.000118746 0.000327844 13 1 -0.000441603 -0.000116950 -0.000640024 14 1 -0.000162951 -0.000019252 0.000527862 15 1 -0.000499238 -0.000124244 0.000201816 16 1 0.000636678 0.000219753 0.000405480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219487 RMS 0.000973481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002830270 RMS 0.000612463 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21898 0.00603 0.01426 0.01690 0.02072 Eigenvalues --- 0.02478 0.04188 0.04877 0.05337 0.06088 Eigenvalues --- 0.06248 0.06481 0.06669 0.06735 0.07135 Eigenvalues --- 0.07904 0.08168 0.08261 0.08278 0.08654 Eigenvalues --- 0.09835 0.10029 0.14878 0.14904 0.15927 Eigenvalues --- 0.16293 0.19192 0.31270 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36057 0.36059 0.36059 Eigenvalues --- 0.36065 0.36368 0.38584 0.39289 0.40585 Eigenvalues --- 0.41519 0.488771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.59824 -0.55747 0.18267 0.18266 -0.17696 R10 D17 D35 D20 D36 1 -0.17696 0.13032 -0.13029 0.12825 -0.12822 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.18267 -0.00190 -0.21898 2 R2 -0.57946 -0.55747 0.00000 0.00603 3 R3 0.00416 -0.00134 0.00000 0.01426 4 R4 0.00345 -0.00109 -0.00040 0.01690 5 R5 -0.06468 -0.17696 0.00000 0.02072 6 R6 0.00000 0.01965 0.00036 0.02478 7 R7 0.57847 0.59824 0.00000 0.04188 8 R8 -0.00418 -0.00266 0.00021 0.04877 9 R9 -0.00347 0.00084 0.00000 0.05337 10 R10 -0.06469 -0.17696 0.00038 0.06088 11 R11 -0.00347 0.00084 0.00000 0.06248 12 R12 -0.00419 -0.00266 0.00000 0.06481 13 R13 0.06459 0.18266 0.00000 0.06669 14 R14 0.00000 0.01964 0.00005 0.06735 15 R15 0.00345 -0.00109 0.00016 0.07135 16 R16 0.00416 -0.00134 0.00000 0.07904 17 A1 0.10826 0.10032 -0.00009 0.08168 18 A2 -0.04595 -0.03353 0.00000 0.08261 19 A3 -0.02068 -0.02363 -0.00023 0.08278 20 A4 0.04531 -0.00144 0.00000 0.08654 21 A5 0.00946 0.02176 -0.00034 0.09835 22 A6 -0.01853 -0.00583 -0.00012 0.10029 23 A7 -0.00002 -0.03678 -0.00001 0.14878 24 A8 -0.01013 0.02046 0.00000 0.14904 25 A9 0.01004 0.01393 0.00000 0.15927 26 A10 -0.10764 -0.09425 -0.00107 0.16293 27 A11 0.04565 0.03543 0.00000 0.19192 28 A12 0.02185 0.02898 0.00219 0.31270 29 A13 -0.04580 -0.03579 0.00084 0.36027 30 A14 -0.01005 -0.00816 0.00003 0.36030 31 A15 0.01899 0.00882 0.00004 0.36030 32 A16 -0.10766 -0.09428 0.00056 0.36033 33 A17 -0.01000 -0.00810 0.00000 0.36057 34 A18 -0.04580 -0.03580 0.00000 0.36059 35 A19 0.02185 0.02898 0.00000 0.36059 36 A20 0.04564 0.03544 -0.00004 0.36065 37 A21 0.01899 0.00881 0.00000 0.36368 38 A22 -0.00002 -0.03676 -0.00150 0.38584 39 A23 0.01004 0.01393 0.00000 0.39289 40 A24 -0.01014 0.02045 0.00033 0.40585 41 A25 0.10824 0.10028 0.00000 0.41519 42 A26 0.00952 0.02182 -0.00441 0.48877 43 A27 0.04531 -0.00144 0.000001000.00000 44 A28 -0.02068 -0.02365 0.000001000.00000 45 A29 -0.04595 -0.03352 0.000001000.00000 46 A30 -0.01853 -0.00584 0.000001000.00000 47 D1 0.05482 0.06351 0.000001000.00000 48 D2 0.05300 0.06698 0.000001000.00000 49 D3 0.16608 0.11674 0.000001000.00000 50 D4 0.16426 0.12020 0.000001000.00000 51 D5 -0.01378 -0.01399 0.000001000.00000 52 D6 -0.01560 -0.01053 0.000001000.00000 53 D7 0.00001 0.00000 0.000001000.00000 54 D8 0.00030 0.00118 0.000001000.00000 55 D9 0.01144 0.00235 0.000001000.00000 56 D10 -0.01144 -0.00235 0.000001000.00000 57 D11 -0.01115 -0.00118 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 -0.00028 -0.00117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01115 0.00118 0.000001000.00000 62 D16 0.05613 0.03641 0.000001000.00000 63 D17 0.16706 0.13032 0.000001000.00000 64 D18 -0.01260 -0.01964 0.000001000.00000 65 D19 0.05368 0.03434 0.000001000.00000 66 D20 0.16461 0.12825 0.000001000.00000 67 D21 -0.01505 -0.02171 0.000001000.00000 68 D22 -0.00001 -0.00001 0.000001000.00000 69 D23 -0.00038 0.01015 0.000001000.00000 70 D24 0.01061 0.01249 0.000001000.00000 71 D25 -0.01062 -0.01250 0.000001000.00000 72 D26 -0.01099 -0.00234 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 0.00037 -0.01016 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01099 0.00234 0.000001000.00000 77 D31 -0.05607 -0.03635 0.000001000.00000 78 D32 -0.05358 -0.03428 0.000001000.00000 79 D33 0.01261 0.01965 0.000001000.00000 80 D34 0.01510 0.02172 0.000001000.00000 81 D35 -0.16702 -0.13029 0.000001000.00000 82 D36 -0.16453 -0.12822 0.000001000.00000 83 D37 -0.05488 -0.06356 0.000001000.00000 84 D38 0.01378 0.01399 0.000001000.00000 85 D39 -0.16612 -0.11676 0.000001000.00000 86 D40 -0.05311 -0.06702 0.000001000.00000 87 D41 0.01555 0.01053 0.000001000.00000 88 D42 -0.16434 -0.12022 0.000001000.00000 RFO step: Lambda0=1.640276292D-05 Lambda=-9.13542804D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00434961 RMS(Int)= 0.00001635 Iteration 2 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R2 4.01812 0.00283 0.00000 -0.00754 -0.00754 4.01057 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02913 0.00046 0.00000 0.00146 0.00146 2.03058 R5 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R6 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00159 0.00108 0.00000 0.00478 0.00478 4.00637 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R10 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R11 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61160 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R14 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R15 2.02913 0.00046 0.00000 0.00146 0.00146 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80725 A2 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08862 A3 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A4 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A5 1.60094 -0.00051 0.00000 -0.00047 -0.00047 1.60047 A6 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 A7 2.11148 0.00127 0.00000 0.00138 0.00137 2.11285 A8 2.05456 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05389 -0.00073 0.00000 -0.00207 -0.00207 2.05182 A10 1.80509 0.00026 0.00000 0.00280 0.00278 1.80787 A11 2.08998 -0.00044 0.00000 -0.00322 -0.00322 2.08676 A12 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A13 1.75463 0.00078 0.00000 0.00345 0.00346 1.75810 A14 1.61316 -0.00067 0.00000 -0.00310 -0.00309 1.61007 A15 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A16 1.80510 0.00026 0.00000 0.00279 0.00278 1.80787 A17 1.61316 -0.00067 0.00000 -0.00309 -0.00309 1.61007 A18 1.75464 0.00078 0.00000 0.00345 0.00346 1.75810 A19 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A20 2.08998 -0.00044 0.00000 -0.00322 -0.00322 2.08676 A21 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A22 2.11148 0.00127 0.00000 0.00138 0.00137 2.11285 A23 2.05390 -0.00074 0.00000 -0.00207 -0.00207 2.05183 A24 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80725 A26 1.60095 -0.00051 0.00000 -0.00047 -0.00047 1.60047 A27 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A28 2.07076 0.00015 0.00000 0.00027 0.00027 2.07103 A29 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08862 A30 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 D1 1.13765 -0.00100 0.00000 -0.00817 -0.00817 1.12948 D2 -1.62074 -0.00060 0.00000 -0.00159 -0.00159 -1.62233 D3 3.07774 -0.00050 0.00000 -0.00296 -0.00297 3.07477 D4 0.31935 -0.00010 0.00000 0.00362 0.00361 0.32296 D5 -0.59794 -0.00042 0.00000 -0.01065 -0.01065 -0.60859 D6 2.92686 -0.00002 0.00000 -0.00408 -0.00407 2.92279 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.09424 0.00000 0.00000 -0.00100 -0.00099 -2.09523 D9 2.17368 -0.00007 0.00000 -0.00085 -0.00084 2.17284 D10 -2.17367 0.00007 0.00000 0.00085 0.00084 -2.17283 D11 2.01527 0.00007 0.00000 -0.00015 -0.00015 2.01512 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.09425 0.00000 0.00000 0.00100 0.00100 2.09525 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.01526 -0.00007 0.00000 0.00015 0.00016 -2.01510 D16 -1.13910 0.00086 0.00000 0.00930 0.00930 -1.12980 D17 -3.07053 -0.00009 0.00000 0.00456 0.00456 -3.06596 D18 0.61219 0.00028 0.00000 0.00790 0.00789 0.62008 D19 1.61943 0.00048 0.00000 0.00286 0.00286 1.62229 D20 -0.31200 -0.00047 0.00000 -0.00188 -0.00187 -0.31387 D21 -2.91247 -0.00009 0.00000 0.00146 0.00145 -2.91101 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09684 0.00004 0.00000 0.00146 0.00146 2.09830 D24 -2.16908 0.00006 0.00000 0.00102 0.00101 -2.16808 D25 2.16909 -0.00006 0.00000 -0.00101 -0.00101 2.16808 D26 -2.01725 -0.00002 0.00000 0.00045 0.00045 -2.01680 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09684 -0.00004 0.00000 -0.00146 -0.00146 -2.09829 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01681 D31 1.13909 -0.00086 0.00000 -0.00930 -0.00929 1.12980 D32 -1.61943 -0.00048 0.00000 -0.00286 -0.00286 -1.62229 D33 -0.61219 -0.00028 0.00000 -0.00790 -0.00790 -0.62008 D34 2.91247 0.00009 0.00000 -0.00146 -0.00146 2.91102 D35 3.07053 0.00009 0.00000 -0.00456 -0.00457 3.06596 D36 0.31200 0.00047 0.00000 0.00188 0.00187 0.31388 D37 -1.13766 0.00100 0.00000 0.00817 0.00817 -1.12949 D38 0.59794 0.00042 0.00000 0.01065 0.01065 0.60859 D39 -3.07774 0.00050 0.00000 0.00296 0.00297 -3.07477 D40 1.62073 0.00060 0.00000 0.00159 0.00159 1.62232 D41 -2.92686 0.00002 0.00000 0.00407 0.00407 -2.92279 D42 -0.31936 0.00010 0.00000 -0.00362 -0.00361 -0.32297 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.016840 0.001800 NO RMS Displacement 0.004353 0.001200 NO Predicted change in Energy=-3.754817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.319372 2.629478 -1.250154 2 6 0 -4.014703 1.334371 -1.623815 3 6 0 -4.102185 0.291495 -0.719510 4 6 0 -2.617045 0.755307 0.720618 5 6 0 -2.074454 1.940320 0.257637 6 6 0 -2.832681 3.093778 0.191495 7 1 0 -4.184797 3.431000 -1.952305 8 1 0 -3.376784 1.198700 -2.480523 9 1 0 -1.205708 1.876743 -0.375240 10 1 0 -3.575321 3.266492 0.948654 11 1 0 -2.407626 3.986024 -0.228970 12 1 0 -5.106681 2.788248 -0.536312 13 1 0 -3.793179 -0.693716 -1.015302 14 1 0 -4.883869 0.312599 0.017688 15 1 0 -3.339611 0.794870 1.515143 16 1 0 -2.027832 -0.142392 0.696536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 C 2.407264 1.383117 0.000000 4 C 3.208485 2.790185 2.120078 0.000000 5 C 2.790704 2.769766 2.790185 1.383117 0.000000 6 C 2.122305 2.790706 3.208483 2.407264 1.381937 7 H 1.074041 2.129011 3.373885 4.094105 3.399929 8 H 2.109362 1.076706 2.109596 3.319805 3.121472 9 H 3.320691 3.121468 3.319806 2.109597 1.076706 10 H 2.407105 3.247113 3.451226 2.697469 2.118687 11 H 2.556913 3.399934 4.094106 3.373885 2.129012 12 H 1.074539 2.118688 2.697472 3.451233 3.247112 13 H 3.372781 2.128966 1.074066 2.548799 3.393013 14 H 2.700742 2.119905 1.074679 2.414247 3.255743 15 H 3.460142 3.255744 2.414245 1.074679 2.119906 16 H 4.089502 3.393010 2.548801 1.074066 2.128966 6 7 8 9 10 6 C 0.000000 7 H 2.556915 0.000000 8 H 3.320701 2.432090 0.000000 9 H 2.109361 3.711848 3.099279 0.000000 10 H 1.074539 2.968852 4.009294 3.049453 0.000000 11 H 1.074041 2.536981 3.711864 2.432091 1.807771 12 H 2.407100 1.807771 3.049453 4.009286 2.186070 13 H 4.089502 4.247896 2.429299 3.702964 4.425814 14 H 3.460135 3.754197 3.049186 4.016193 3.362213 15 H 2.700741 4.436971 4.016193 3.049187 2.546642 16 H 3.372781 4.943479 3.702959 2.429300 3.752169 11 12 13 14 15 11 H 0.000000 12 H 2.968842 0.000000 13 H 4.943484 3.752172 0.000000 14 H 4.436966 2.546645 1.808132 0.000000 15 H 3.754196 3.362226 2.970650 2.204470 0.000000 16 H 4.247896 4.425820 2.520079 2.970656 1.808132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061151 1.203640 -0.179508 2 6 0 1.384883 0.000384 0.418087 3 6 0 1.060040 -1.203623 -0.180123 4 6 0 -1.060039 -1.203626 -0.180118 5 6 0 -1.384882 0.000384 0.418089 6 6 0 -1.061153 1.203638 -0.179513 7 1 0 1.268488 2.124505 0.332923 8 1 0 1.549643 -0.000437 1.482112 9 1 0 -1.549636 -0.000432 1.482115 10 1 0 -1.093036 1.271768 -1.251415 11 1 0 -1.268493 2.124505 0.332911 12 1 0 1.093034 1.271778 -1.251410 13 1 0 1.260042 -2.123380 0.337238 14 1 0 1.102234 -1.274850 -1.251609 15 1 0 -1.102236 -1.274857 -1.251603 16 1 0 -1.260038 -2.123381 0.337248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449165 3.7969953 2.4017084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3383254617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000000 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602703348 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0016 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 -0.001160879 -0.000232174 -0.001997537 2 6 -0.000558803 0.000281196 0.001245031 3 6 0.000066875 -0.000713122 -0.001030700 4 6 0.001200639 -0.000359043 0.000068804 5 6 -0.001281646 0.000055567 0.000544247 6 6 0.001950932 0.000739548 0.001019626 7 1 0.000167903 0.000013688 -0.000011284 8 1 -0.000518446 0.000066473 0.000069352 9 1 -0.000095837 0.000198288 0.000479174 10 1 0.000129777 0.000019843 -0.000039104 11 1 0.000009645 -0.000035795 -0.000164807 12 1 0.000033429 -0.000010312 -0.000132526 13 1 -0.000367887 -0.000088456 -0.000209312 14 1 0.000384732 0.000072817 0.000173189 15 1 -0.000179859 -0.000103472 -0.000374319 16 1 0.000219425 0.000094955 0.000360166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997537 RMS 0.000632610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840024 RMS 0.000394553 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20922 0.00602 0.01248 0.01419 0.02077 Eigenvalues --- 0.03068 0.04190 0.05049 0.05339 0.06138 Eigenvalues --- 0.06249 0.06486 0.06681 0.06805 0.07129 Eigenvalues --- 0.07894 0.08174 0.08276 0.08286 0.08672 Eigenvalues --- 0.09771 0.10087 0.14849 0.14877 0.15980 Eigenvalues --- 0.16278 0.19235 0.28913 0.36030 0.36030 Eigenvalues --- 0.36031 0.36054 0.36059 0.36059 0.36060 Eigenvalues --- 0.36170 0.36368 0.37887 0.39310 0.40537 Eigenvalues --- 0.41537 0.471271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.61928 -0.52262 0.18210 0.18209 -0.17585 R10 D20 D36 D39 D3 1 -0.17585 0.13591 -0.13588 -0.12782 0.12781 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.18210 -0.00099 -0.20922 2 R2 -0.57903 -0.52262 0.00000 0.00602 3 R3 0.00418 -0.00212 -0.00081 0.01248 4 R4 0.00347 -0.00421 0.00000 0.01419 5 R5 -0.06456 -0.17585 0.00000 0.02077 6 R6 0.00000 0.01980 -0.00045 0.03068 7 R7 0.57940 0.61928 0.00000 0.04190 8 R8 -0.00417 -0.00370 -0.00026 0.05049 9 R9 -0.00346 -0.00253 0.00000 0.05339 10 R10 -0.06457 -0.17585 0.00015 0.06138 11 R11 -0.00346 -0.00252 0.00000 0.06249 12 R12 -0.00417 -0.00370 0.00000 0.06486 13 R13 0.06460 0.18209 0.00000 0.06681 14 R14 0.00000 0.01979 -0.00012 0.06805 15 R15 0.00347 -0.00421 0.00003 0.07129 16 R16 0.00418 -0.00211 0.00000 0.07894 17 A1 0.10791 0.08350 -0.00016 0.08174 18 A2 -0.04658 -0.02291 0.00000 0.08276 19 A3 -0.02114 -0.02391 -0.00022 0.08286 20 A4 0.04579 -0.00959 0.00000 0.08672 21 A5 0.00968 0.01917 -0.00033 0.09771 22 A6 -0.01881 -0.00273 0.00010 0.10087 23 A7 0.00008 -0.03123 0.00000 0.14849 24 A8 -0.00991 0.02076 0.00000 0.14877 25 A9 0.00989 0.01579 0.00000 0.15980 26 A10 -0.10822 -0.10824 0.00028 0.16278 27 A11 0.04614 0.04664 0.00000 0.19235 28 A12 0.02189 0.02667 0.00279 0.28913 29 A13 -0.04606 -0.04505 0.00000 0.36030 30 A14 -0.00934 -0.00655 0.00000 0.36030 31 A15 0.01908 0.01168 0.00002 0.36031 32 A16 -0.10825 -0.10827 0.00004 0.36054 33 A17 -0.00928 -0.00651 0.00000 0.36059 34 A18 -0.04606 -0.04505 0.00000 0.36059 35 A19 0.02188 0.02667 0.00002 0.36060 36 A20 0.04613 0.04665 -0.00026 0.36170 37 A21 0.01907 0.01167 0.00000 0.36368 38 A22 0.00008 -0.03122 -0.00136 0.37887 39 A23 0.00988 0.01580 0.00000 0.39310 40 A24 -0.00992 0.02074 0.00064 0.40537 41 A25 0.10789 0.08347 0.00000 0.41537 42 A26 0.00974 0.01923 -0.00118 0.47127 43 A27 0.04579 -0.00959 0.000001000.00000 44 A28 -0.02114 -0.02392 0.000001000.00000 45 A29 -0.04659 -0.02290 0.000001000.00000 46 A30 -0.01881 -0.00274 0.000001000.00000 47 D1 0.05549 0.09182 0.000001000.00000 48 D2 0.05319 0.07273 0.000001000.00000 49 D3 0.16642 0.12781 0.000001000.00000 50 D4 0.16412 0.10872 0.000001000.00000 51 D5 -0.01311 0.02740 0.000001000.00000 52 D6 -0.01541 0.00831 0.000001000.00000 53 D7 0.00001 -0.00001 0.000001000.00000 54 D8 0.00045 0.00476 0.000001000.00000 55 D9 0.01171 0.00433 0.000001000.00000 56 D10 -0.01171 -0.00435 0.000001000.00000 57 D11 -0.01127 0.00042 0.000001000.00000 58 D12 -0.00001 -0.00002 0.000001000.00000 59 D13 -0.00043 -0.00478 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.01127 -0.00044 0.000001000.00000 62 D16 0.05495 0.00615 0.000001000.00000 63 D17 0.16604 0.11575 0.000001000.00000 64 D18 -0.01349 -0.05733 0.000001000.00000 65 D19 0.05300 0.02631 0.000001000.00000 66 D20 0.16409 0.13591 0.000001000.00000 67 D21 -0.01544 -0.03717 0.000001000.00000 68 D22 -0.00001 -0.00001 0.000001000.00000 69 D23 -0.00010 0.00574 0.000001000.00000 70 D24 0.01117 0.01019 0.000001000.00000 71 D25 -0.01118 -0.01020 0.000001000.00000 72 D26 -0.01127 -0.00445 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 0.00009 -0.00576 0.000001000.00000 75 D29 0.00000 -0.00001 0.000001000.00000 76 D30 0.01127 0.00444 0.000001000.00000 77 D31 -0.05490 -0.00610 0.000001000.00000 78 D32 -0.05290 -0.02626 0.000001000.00000 79 D33 0.01349 0.05735 0.000001000.00000 80 D34 0.01549 0.03719 0.000001000.00000 81 D35 -0.16601 -0.11572 0.000001000.00000 82 D36 -0.16401 -0.13588 0.000001000.00000 83 D37 -0.05555 -0.09185 0.000001000.00000 84 D38 0.01310 -0.02739 0.000001000.00000 85 D39 -0.16646 -0.12782 0.000001000.00000 86 D40 -0.05330 -0.07275 0.000001000.00000 87 D41 0.01535 -0.00829 0.000001000.00000 88 D42 -0.16421 -0.10872 0.000001000.00000 RFO step: Lambda0=4.702419338D-06 Lambda=-9.91768890D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00957211 RMS(Int)= 0.00006301 Iteration 2 RMS(Cart)= 0.00006226 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00367 0.00367 2.61515 R2 4.01057 0.00184 0.00000 -0.01308 -0.01309 3.99748 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R4 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R5 2.61371 0.00007 0.00000 -0.00024 -0.00024 2.61348 R6 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R7 4.00637 0.00095 0.00000 0.00650 0.00651 4.01287 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R10 2.61371 0.00007 0.00000 -0.00024 -0.00024 2.61348 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00367 0.00367 2.61515 R14 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R15 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 A1 1.80725 -0.00024 0.00000 0.00497 0.00491 1.81216 A2 2.08862 0.00000 0.00000 -0.00407 -0.00408 2.08453 A3 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A4 1.76506 0.00030 0.00000 0.00361 0.00366 1.76872 A5 1.60047 -0.00016 0.00000 0.00486 0.00486 1.60533 A6 1.99966 0.00001 0.00000 -0.00267 -0.00271 1.99695 A7 2.11285 0.00139 0.00000 0.00987 0.00983 2.12269 A8 2.05313 -0.00068 0.00000 -0.00504 -0.00503 2.04811 A9 2.05182 -0.00066 0.00000 -0.00367 -0.00366 2.04817 A10 1.80787 -0.00008 0.00000 0.00148 0.00141 1.80929 A11 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A12 2.07111 0.00011 0.00000 0.00237 0.00237 2.07348 A13 1.75810 0.00051 0.00000 0.00815 0.00817 1.76627 A14 1.61007 -0.00044 0.00000 -0.00904 -0.00901 1.60106 A15 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A16 1.80787 -0.00008 0.00000 0.00148 0.00141 1.80929 A17 1.61007 -0.00044 0.00000 -0.00904 -0.00901 1.60106 A18 1.75810 0.00051 0.00000 0.00815 0.00817 1.76627 A19 2.07111 0.00011 0.00000 0.00237 0.00237 2.07348 A20 2.08676 -0.00009 0.00000 -0.00099 -0.00100 2.08576 A21 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A22 2.11285 0.00139 0.00000 0.00987 0.00983 2.12268 A23 2.05183 -0.00066 0.00000 -0.00367 -0.00366 2.04817 A24 2.05313 -0.00068 0.00000 -0.00504 -0.00503 2.04811 A25 1.80725 -0.00024 0.00000 0.00497 0.00491 1.81216 A26 1.60047 -0.00016 0.00000 0.00486 0.00486 1.60533 A27 1.76506 0.00030 0.00000 0.00361 0.00366 1.76872 A28 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A29 2.08862 0.00000 0.00000 -0.00406 -0.00408 2.08454 A30 1.99966 0.00001 0.00000 -0.00267 -0.00271 1.99695 D1 1.12948 -0.00048 0.00000 -0.01123 -0.01126 1.11822 D2 -1.62233 -0.00046 0.00000 -0.01359 -0.01361 -1.63593 D3 3.07477 -0.00027 0.00000 -0.00517 -0.00521 3.06956 D4 0.32296 -0.00025 0.00000 -0.00754 -0.00756 0.31541 D5 -0.60859 -0.00016 0.00000 -0.01989 -0.01989 -0.62848 D6 2.92279 -0.00014 0.00000 -0.02226 -0.02224 2.90055 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -2.09523 0.00005 0.00000 -0.00209 -0.00209 -2.09732 D9 2.17284 0.00004 0.00000 -0.00093 -0.00092 2.17192 D10 -2.17283 -0.00004 0.00000 0.00095 0.00095 -2.17188 D11 2.01512 0.00002 0.00000 -0.00115 -0.00115 2.01397 D12 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D13 2.09525 -0.00005 0.00000 0.00212 0.00212 2.09736 D14 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D15 -2.01510 -0.00002 0.00000 0.00118 0.00118 -2.01392 D16 -1.12980 0.00040 0.00000 0.01301 0.01301 -1.11679 D17 -3.06596 -0.00013 0.00000 0.00230 0.00232 -3.06364 D18 0.62008 -0.00014 0.00000 0.00394 0.00394 0.62402 D19 1.62229 0.00037 0.00000 0.01507 0.01506 1.63735 D20 -0.31387 -0.00016 0.00000 0.00437 0.00437 -0.30950 D21 -2.91101 -0.00017 0.00000 0.00601 0.00599 -2.90502 D22 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D23 2.09830 -0.00004 0.00000 0.00003 0.00003 2.09834 D24 -2.16808 -0.00008 0.00000 -0.00292 -0.00293 -2.17101 D25 2.16808 0.00008 0.00000 0.00294 0.00295 2.17104 D26 -2.01680 0.00005 0.00000 0.00296 0.00298 -2.01382 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D28 -2.09829 0.00004 0.00000 -0.00001 -0.00001 -2.09831 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D30 2.01681 -0.00005 0.00000 -0.00293 -0.00296 2.01386 D31 1.12980 -0.00040 0.00000 -0.01301 -0.01301 1.11678 D32 -1.62229 -0.00037 0.00000 -0.01508 -0.01507 -1.63736 D33 -0.62008 0.00014 0.00000 -0.00395 -0.00395 -0.62403 D34 2.91102 0.00017 0.00000 -0.00602 -0.00600 2.90501 D35 3.06596 0.00013 0.00000 -0.00231 -0.00233 3.06363 D36 0.31388 0.00016 0.00000 -0.00438 -0.00438 0.30949 D37 -1.12949 0.00048 0.00000 0.01121 0.01124 -1.11824 D38 0.60859 0.00016 0.00000 0.01988 0.01988 0.62846 D39 -3.07477 0.00027 0.00000 0.00516 0.00519 -3.06958 D40 1.62232 0.00046 0.00000 0.01358 0.01359 1.63591 D41 -2.92279 0.00014 0.00000 0.02224 0.02223 -2.90057 D42 -0.32297 0.00025 0.00000 0.00752 0.00754 -0.31543 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.036907 0.001800 NO RMS Displacement 0.009572 0.001200 NO Predicted change in Energy=-4.755057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.317124 2.634016 -1.248836 2 6 0 -4.022648 1.333995 -1.620792 3 6 0 -4.101750 0.286752 -0.720964 4 6 0 -2.614192 0.751314 0.721498 5 6 0 -2.077365 1.941519 0.265541 6 6 0 -2.835292 3.096798 0.188116 7 1 0 -4.180093 3.429800 -1.957419 8 1 0 -3.396315 1.196849 -2.485503 9 1 0 -1.200767 1.882545 -0.356492 10 1 0 -3.574474 3.279695 0.946096 11 1 0 -2.402319 3.985024 -0.233463 12 1 0 -5.108280 2.800704 -0.541261 13 1 0 -3.796591 -0.697116 -1.025976 14 1 0 -4.875531 0.301951 0.024258 15 1 0 -3.342426 0.780720 1.510886 16 1 0 -2.016684 -0.141249 0.699951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383879 0.000000 3 C 2.415509 1.382992 0.000000 4 C 3.213528 2.794564 2.123522 0.000000 5 C 2.790952 2.776952 2.794563 1.382992 0.000000 6 C 2.115378 2.790956 3.213519 2.415508 1.383878 7 H 1.074309 2.128498 3.378419 4.099138 3.402646 8 H 2.107767 1.076489 2.107016 3.330927 3.140447 9 H 3.327562 3.140442 3.330931 2.107016 1.076489 10 H 2.405443 3.252002 3.466240 2.713908 2.120190 11 H 2.553954 3.402660 4.099139 3.378420 2.128500 12 H 1.074418 2.120193 2.713918 3.466271 3.252011 13 H 3.378914 2.128455 1.074313 2.559235 3.403843 14 H 2.714979 2.121017 1.074394 2.408677 3.252097 15 H 3.464218 3.252111 2.408679 1.074394 2.121018 16 H 4.097790 3.403833 2.559235 1.074313 2.128454 6 7 8 9 10 6 C 0.000000 7 H 2.553957 0.000000 8 H 3.327581 2.424717 0.000000 9 H 2.107767 3.719321 3.134214 0.000000 10 H 1.074418 2.969798 4.018191 3.046843 0.000000 11 H 1.074309 2.537869 3.719359 2.424723 1.806321 12 H 2.405439 1.806320 3.046843 4.018186 2.189572 13 H 4.097792 4.248069 2.424364 3.720371 4.444482 14 H 3.464188 3.767508 3.047593 4.018350 3.377794 15 H 2.714981 4.443923 4.018357 3.047593 2.572491 16 H 3.378912 4.949176 3.720350 2.424362 3.766982 11 12 13 14 15 11 H 0.000000 12 H 2.969777 0.000000 13 H 4.949192 3.766990 0.000000 14 H 4.443897 2.572499 1.806996 0.000000 15 H 3.767508 3.377852 2.970847 2.188538 0.000000 16 H 4.248071 4.444509 2.540842 2.970857 1.806996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057701 1.207774 -0.177539 2 6 0 1.388478 0.000048 0.411618 3 6 0 1.061747 -1.207732 -0.177604 4 6 0 -1.061775 -1.207714 -0.177588 5 6 0 -1.388475 0.000080 0.411621 6 6 0 -1.057677 1.207790 -0.177554 7 1 0 1.268952 2.124048 0.342032 8 1 0 1.567113 0.000170 1.473182 9 1 0 -1.567101 0.000220 1.473187 10 1 0 -1.094768 1.285749 -1.248498 11 1 0 -1.268916 2.124079 0.341996 12 1 0 1.094804 1.285756 -1.248481 13 1 0 1.270403 -2.124021 0.342997 14 1 0 1.094246 -1.286743 -1.248596 15 1 0 -1.094292 -1.286742 -1.248578 16 1 0 -1.270439 -2.123991 0.343031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293476 3.7953308 2.3914786 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1193020103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000000 0.000005 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602735020 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000821746 -0.000452397 -0.000459825 2 6 0.000457686 -0.001014181 0.000845084 3 6 -0.001769127 0.000643167 -0.002491306 4 6 0.002141181 0.001864213 0.001299785 5 6 -0.000484855 -0.001308630 -0.000068734 6 6 0.000560919 -0.000020639 0.000880923 7 1 0.000096702 -0.000129414 0.000010855 8 1 0.000057104 0.000002299 0.000057845 9 1 -0.000054614 -0.000032536 -0.000050374 10 1 -0.000263058 -0.000142387 -0.000072808 11 1 0.000031191 -0.000150062 -0.000052980 12 1 0.000108240 -0.000026684 0.000287273 13 1 0.000049441 0.000186091 -0.000037503 14 1 0.000244926 0.000298749 0.000258917 15 1 -0.000333585 0.000118156 -0.000302118 16 1 -0.000020405 0.000164256 -0.000105033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491306 RMS 0.000740939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836330 RMS 0.000369991 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20991 0.00602 0.01412 0.01569 0.02072 Eigenvalues --- 0.03354 0.04164 0.04948 0.05337 0.06080 Eigenvalues --- 0.06255 0.06488 0.06702 0.06731 0.07118 Eigenvalues --- 0.07875 0.08054 0.08218 0.08292 0.08700 Eigenvalues --- 0.09686 0.10184 0.14886 0.14912 0.16020 Eigenvalues --- 0.16227 0.19323 0.27550 0.36030 0.36030 Eigenvalues --- 0.36031 0.36058 0.36059 0.36059 0.36062 Eigenvalues --- 0.36171 0.36368 0.37754 0.39313 0.40471 Eigenvalues --- 0.41579 0.465461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62428 -0.53188 0.18376 0.18375 -0.17922 R10 D20 D36 D39 D3 1 -0.17922 0.14026 -0.14024 -0.12267 0.12265 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.18376 0.00144 -0.20991 2 R2 -0.57878 -0.53188 0.00000 0.00602 3 R3 0.00420 -0.00161 0.00000 0.01412 4 R4 0.00348 -0.00398 -0.00011 0.01569 5 R5 -0.06436 -0.17922 0.00000 0.02072 6 R6 0.00000 0.01892 0.00008 0.03354 7 R7 0.58083 0.62428 0.00000 0.04164 8 R8 -0.00415 -0.00340 -0.00079 0.04948 9 R9 -0.00344 -0.00297 0.00000 0.05337 10 R10 -0.06437 -0.17922 0.00009 0.06080 11 R11 -0.00344 -0.00297 0.00000 0.06255 12 R12 -0.00416 -0.00340 0.00000 0.06488 13 R13 0.06456 0.18375 0.00000 0.06702 14 R14 0.00000 0.01891 -0.00008 0.06731 15 R15 0.00349 -0.00398 -0.00005 0.07118 16 R16 0.00419 -0.00161 0.00000 0.07875 17 A1 0.10742 0.09078 -0.00009 0.08054 18 A2 -0.04744 -0.02828 0.00008 0.08218 19 A3 -0.02214 -0.02682 0.00000 0.08292 20 A4 0.04672 -0.00128 0.00000 0.08700 21 A5 0.00962 0.02618 0.00009 0.09686 22 A6 -0.01941 -0.00787 0.00045 0.10184 23 A7 0.00013 -0.02192 0.00012 0.14886 24 A8 -0.00957 0.01672 0.00000 0.14912 25 A9 0.00970 0.01199 0.00000 0.16020 26 A10 -0.10883 -0.10290 0.00143 0.16227 27 A11 0.04691 0.04267 0.00000 0.19323 28 A12 0.02138 0.02643 -0.00025 0.27550 29 A13 -0.04643 -0.03328 0.00002 0.36030 30 A14 -0.00818 -0.00750 0.00000 0.36030 31 A15 0.01894 0.00753 0.00012 0.36031 32 A16 -0.10886 -0.10293 -0.00013 0.36058 33 A17 -0.00812 -0.00745 0.00000 0.36059 34 A18 -0.04643 -0.03329 0.00000 0.36059 35 A19 0.02138 0.02643 -0.00017 0.36062 36 A20 0.04691 0.04267 0.00012 0.36171 37 A21 0.01894 0.00752 0.00000 0.36368 38 A22 0.00013 -0.02190 0.00040 0.37754 39 A23 0.00969 0.01200 0.00000 0.39313 40 A24 -0.00958 0.01670 0.00091 0.40471 41 A25 0.10740 0.09074 0.00000 0.41579 42 A26 0.00968 0.02624 -0.00243 0.46546 43 A27 0.04672 -0.00128 0.000001000.00000 44 A28 -0.02215 -0.02683 0.000001000.00000 45 A29 -0.04745 -0.02827 0.000001000.00000 46 A30 -0.01942 -0.00787 0.000001000.00000 47 D1 0.05573 0.07401 0.000001000.00000 48 D2 0.05293 0.05136 0.000001000.00000 49 D3 0.16665 0.12265 0.000001000.00000 50 D4 0.16385 0.10000 0.000001000.00000 51 D5 -0.01235 -0.00221 0.000001000.00000 52 D6 -0.01515 -0.02486 0.000001000.00000 53 D7 0.00001 0.00001 0.000001000.00000 54 D8 0.00057 0.00346 0.000001000.00000 55 D9 0.01200 0.00547 0.000001000.00000 56 D10 -0.01199 -0.00547 0.000001000.00000 57 D11 -0.01144 -0.00202 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.00055 -0.00345 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.01143 0.00202 0.000001000.00000 62 D16 0.05288 0.02331 0.000001000.00000 63 D17 0.16470 0.11662 0.000001000.00000 64 D18 -0.01483 -0.03829 0.000001000.00000 65 D19 0.05161 0.04696 0.000001000.00000 66 D20 0.16344 0.14026 0.000001000.00000 67 D21 -0.01609 -0.01465 0.000001000.00000 68 D22 -0.00001 0.00000 0.000001000.00000 69 D23 0.00065 0.00718 0.000001000.00000 70 D24 0.01229 0.00892 0.000001000.00000 71 D25 -0.01230 -0.00892 0.000001000.00000 72 D26 -0.01164 -0.00174 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 -0.00067 -0.00718 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01164 0.00174 0.000001000.00000 77 D31 -0.05282 -0.02327 0.000001000.00000 78 D32 -0.05151 -0.04691 0.000001000.00000 79 D33 0.01483 0.03831 0.000001000.00000 80 D34 0.01614 0.01466 0.000001000.00000 81 D35 -0.16467 -0.11660 0.000001000.00000 82 D36 -0.16336 -0.14024 0.000001000.00000 83 D37 -0.05579 -0.07406 0.000001000.00000 84 D38 0.01234 0.00221 0.000001000.00000 85 D39 -0.16669 -0.12267 0.000001000.00000 86 D40 -0.05303 -0.05141 0.000001000.00000 87 D41 0.01510 0.02486 0.000001000.00000 88 D42 -0.16394 -0.10002 0.000001000.00000 RFO step: Lambda0=9.888731592D-06 Lambda=-4.43886704D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276512 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61515 -0.00036 0.00000 -0.00251 -0.00251 2.61264 R2 3.99748 0.00051 0.00000 0.01228 0.01228 4.00977 R3 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R5 2.61348 -0.00184 0.00000 -0.00148 -0.00148 2.61199 R6 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R7 4.01287 0.00174 0.00000 0.00283 0.00283 4.01571 R8 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R9 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61348 -0.00184 0.00000 -0.00148 -0.00148 2.61199 R11 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R13 2.61515 -0.00036 0.00000 -0.00251 -0.00251 2.61264 R14 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R15 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R16 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81216 0.00017 0.00000 -0.00133 -0.00133 1.81083 A2 2.08453 -0.00007 0.00000 -0.00015 -0.00015 2.08438 A3 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A4 1.76872 -0.00010 0.00000 -0.00284 -0.00284 1.76588 A5 1.60533 -0.00018 0.00000 -0.00038 -0.00037 1.60495 A6 1.99695 0.00010 0.00000 0.00124 0.00123 1.99818 A7 2.12269 -0.00055 0.00000 -0.00379 -0.00379 2.11890 A8 2.04811 0.00029 0.00000 0.00186 0.00187 2.04997 A9 2.04817 0.00026 0.00000 0.00209 0.00209 2.05025 A10 1.80929 0.00007 0.00000 0.00043 0.00043 1.80972 A11 2.08577 -0.00003 0.00000 0.00008 0.00008 2.08584 A12 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A13 1.76627 -0.00003 0.00000 -0.00097 -0.00097 1.76530 A14 1.60106 -0.00025 0.00000 -0.00143 -0.00143 1.59963 A15 1.99814 0.00014 0.00000 0.00132 0.00132 1.99946 A16 1.80929 0.00007 0.00000 0.00043 0.00043 1.80972 A17 1.60106 -0.00025 0.00000 -0.00143 -0.00143 1.59963 A18 1.76627 -0.00003 0.00000 -0.00097 -0.00097 1.76530 A19 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A20 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A21 1.99814 0.00014 0.00000 0.00132 0.00132 1.99946 A22 2.12268 -0.00055 0.00000 -0.00379 -0.00379 2.11890 A23 2.04817 0.00026 0.00000 0.00209 0.00209 2.05025 A24 2.04811 0.00029 0.00000 0.00186 0.00187 2.04997 A25 1.81216 0.00017 0.00000 -0.00133 -0.00133 1.81083 A26 1.60533 -0.00018 0.00000 -0.00037 -0.00037 1.60496 A27 1.76872 -0.00010 0.00000 -0.00285 -0.00284 1.76587 A28 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A29 2.08454 -0.00007 0.00000 -0.00015 -0.00015 2.08438 A30 1.99695 0.00010 0.00000 0.00124 0.00123 1.99819 D1 1.11822 0.00009 0.00000 0.00267 0.00266 1.12089 D2 -1.63593 0.00002 0.00000 0.00168 0.00168 -1.63426 D3 3.06956 0.00005 0.00000 -0.00189 -0.00190 3.06766 D4 0.31541 -0.00002 0.00000 -0.00288 -0.00289 0.31252 D5 -0.62848 0.00019 0.00000 0.00341 0.00341 -0.62507 D6 2.90055 0.00012 0.00000 0.00242 0.00242 2.90297 D7 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D8 -2.09732 -0.00001 0.00000 -0.00114 -0.00114 -2.09846 D9 2.17192 -0.00006 0.00000 -0.00194 -0.00194 2.16998 D10 -2.17188 0.00006 0.00000 0.00196 0.00196 -2.16992 D11 2.01397 0.00005 0.00000 0.00081 0.00081 2.01478 D12 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D13 2.09736 0.00001 0.00000 0.00116 0.00116 2.09852 D14 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D15 -2.01392 -0.00005 0.00000 -0.00079 -0.00079 -2.01471 D16 -1.11679 -0.00003 0.00000 -0.00355 -0.00356 -1.12035 D17 -3.06364 -0.00003 0.00000 -0.00269 -0.00269 -3.06633 D18 0.62402 -0.00029 0.00000 -0.00513 -0.00513 0.61889 D19 1.63735 0.00004 0.00000 -0.00261 -0.00261 1.63473 D20 -0.30950 0.00004 0.00000 -0.00175 -0.00175 -0.31125 D21 -2.90502 -0.00021 0.00000 -0.00418 -0.00419 -2.90921 D22 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D23 2.09834 -0.00006 0.00000 -0.00074 -0.00074 2.09760 D24 -2.17101 0.00002 0.00000 0.00016 0.00017 -2.17084 D25 2.17104 -0.00002 0.00000 -0.00015 -0.00015 2.17089 D26 -2.01382 -0.00008 0.00000 -0.00089 -0.00089 -2.01472 D27 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D28 -2.09831 0.00006 0.00000 0.00076 0.00076 -2.09755 D29 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D30 2.01386 0.00008 0.00000 0.00091 0.00091 2.01477 D31 1.11678 0.00003 0.00000 0.00354 0.00354 1.12033 D32 -1.63736 -0.00004 0.00000 0.00260 0.00260 -1.63475 D33 -0.62403 0.00029 0.00000 0.00512 0.00512 -0.61891 D34 2.90501 0.00021 0.00000 0.00418 0.00418 2.90919 D35 3.06363 0.00003 0.00000 0.00268 0.00268 3.06631 D36 0.30949 -0.00004 0.00000 0.00174 0.00174 0.31123 D37 -1.11824 -0.00009 0.00000 -0.00268 -0.00267 -1.12091 D38 0.62846 -0.00019 0.00000 -0.00342 -0.00342 0.62505 D39 -3.06958 -0.00005 0.00000 0.00189 0.00189 -3.06769 D40 1.63591 -0.00002 0.00000 -0.00169 -0.00168 1.63423 D41 -2.90057 -0.00012 0.00000 -0.00243 -0.00243 -2.90300 D42 -0.31543 0.00002 0.00000 0.00288 0.00288 -0.31255 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.009538 0.001800 NO RMS Displacement 0.002767 0.001200 NO Predicted change in Energy=-1.726057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.319684 2.631006 -1.250010 2 6 0 -4.021899 1.333475 -1.623073 3 6 0 -4.102412 0.288495 -0.721946 4 6 0 -2.613797 0.753383 0.721528 5 6 0 -2.075020 1.941500 0.264807 6 6 0 -2.833306 3.095209 0.191362 7 1 0 -4.180935 3.428258 -1.956383 8 1 0 -3.394043 1.197055 -2.486953 9 1 0 -1.199407 1.882477 -0.358828 10 1 0 -3.572819 3.276430 0.949635 11 1 0 -2.402858 3.983585 -0.232110 12 1 0 -5.110616 2.796202 -0.541607 13 1 0 -3.797675 -0.695949 -1.024781 14 1 0 -4.875603 0.306998 0.023865 15 1 0 -3.343588 0.785411 1.509423 16 1 0 -2.018187 -0.140217 0.700711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382548 0.000000 3 C 2.411103 1.382207 0.000000 4 C 3.212863 2.795785 2.125020 0.000000 5 C 2.794389 2.779231 2.795787 1.382207 0.000000 6 C 2.121877 2.794394 3.212850 2.411102 1.382547 7 H 1.074162 2.127088 3.374628 4.096595 3.402795 8 H 2.107856 1.076616 2.107728 3.331663 3.141051 9 H 3.330260 3.141048 3.331676 2.107729 1.076617 10 H 2.410978 3.255084 3.464448 2.708786 2.120007 11 H 2.557306 3.402816 4.096597 3.374629 2.127091 12 H 1.074569 2.120010 2.708799 3.464495 3.255099 13 H 3.375182 2.127626 1.074106 2.559634 3.403926 14 H 2.707917 2.120110 1.074430 2.408684 3.251601 15 H 3.460269 3.251617 2.408681 1.074430 2.120112 16 H 4.096569 3.403909 2.559636 1.074106 2.127624 6 7 8 9 10 6 C 0.000000 7 H 2.557310 0.000000 8 H 3.330283 2.424659 0.000000 9 H 2.107855 3.719023 3.132913 0.000000 10 H 1.074569 2.972843 4.020683 3.047665 0.000000 11 H 1.074162 2.538319 3.719074 2.424666 1.807040 12 H 2.410974 1.807040 3.047666 4.020679 2.195277 13 H 4.096571 4.245451 2.425764 3.720587 4.441697 14 H 3.460224 3.761144 3.048184 4.017835 3.372213 15 H 2.707922 4.438199 4.017837 3.048184 2.563413 16 H 3.375179 4.946882 3.720547 2.425761 3.761956 11 12 13 14 15 11 H 0.000000 12 H 2.972813 0.000000 13 H 4.946906 3.761966 0.000000 14 H 4.438161 2.563420 1.807620 0.000000 15 H 3.761147 3.372299 2.970322 2.186969 0.000000 16 H 4.245452 4.441737 2.540223 2.970344 1.807620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060955 1.205501 -0.178260 2 6 0 1.389616 -0.000021 0.413463 3 6 0 1.062493 -1.205601 -0.178198 4 6 0 -1.062527 -1.205580 -0.178173 5 6 0 -1.389615 0.000021 0.413465 6 6 0 -1.060922 1.205521 -0.178284 7 1 0 1.269181 2.122421 0.341089 8 1 0 1.566460 0.000203 1.475456 9 1 0 -1.566453 0.000273 1.475459 10 1 0 -1.097612 1.282103 -1.249492 11 1 0 -1.269138 2.122462 0.341033 12 1 0 1.097665 1.282116 -1.249465 13 1 0 1.270090 -2.123030 0.340390 14 1 0 1.093456 -1.281301 -1.249510 15 1 0 -1.093513 -1.281306 -1.249483 16 1 0 -1.270134 -2.122990 0.340442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398700 3.7853861 2.3919365 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1415348528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000000 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602754976 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835075 0.000486632 -0.000894497 2 6 0.000603959 -0.000496736 0.000918420 3 6 -0.001140016 -0.000436018 -0.001593027 4 6 0.001628559 0.000428463 0.001091188 5 6 -0.000710602 -0.000907337 -0.000356214 6 6 0.000686618 0.000961769 0.000581167 7 1 -0.000032016 0.000064691 0.000028830 8 1 -0.000109897 -0.000011924 0.000154536 9 1 -0.000145400 -0.000023001 0.000120233 10 1 -0.000239277 -0.000223572 -0.000284554 11 1 -0.000047805 0.000059531 0.000013128 12 1 0.000335093 -0.000044524 0.000272465 13 1 -0.000013519 -0.000030630 0.000037330 14 1 0.000155854 0.000145120 0.000071882 15 1 -0.000110119 0.000062197 -0.000186066 16 1 -0.000026358 -0.000034661 0.000025179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628559 RMS 0.000559012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157344 RMS 0.000214525 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19013 0.00382 0.00601 0.01414 0.02072 Eigenvalues --- 0.02228 0.03823 0.04172 0.05335 0.06258 Eigenvalues --- 0.06426 0.06485 0.06693 0.06737 0.07250 Eigenvalues --- 0.07879 0.07948 0.08259 0.08292 0.08696 Eigenvalues --- 0.09665 0.10095 0.14875 0.14907 0.15481 Eigenvalues --- 0.16013 0.19293 0.28037 0.36029 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36069 Eigenvalues --- 0.36201 0.36368 0.37949 0.39326 0.39895 Eigenvalues --- 0.41569 0.463371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.66658 -0.47610 -0.18516 -0.18515 0.17046 R13 D36 D20 D39 D3 1 0.17045 -0.13612 0.13605 -0.10538 0.10527 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17046 0.00090 -0.19013 2 R2 -0.57922 -0.47610 -0.00075 0.00382 3 R3 0.00418 -0.00332 -0.00002 0.00601 4 R4 0.00347 -0.00208 0.00000 0.01414 5 R5 -0.06446 -0.18516 0.00000 0.02072 6 R6 0.00000 0.02331 0.00033 0.02228 7 R7 0.57997 0.66658 -0.00007 0.03823 8 R8 -0.00417 -0.00567 0.00000 0.04172 9 R9 -0.00346 -0.00287 0.00000 0.05335 10 R10 -0.06448 -0.18515 0.00000 0.06258 11 R11 -0.00345 -0.00287 0.00011 0.06426 12 R12 -0.00417 -0.00567 0.00000 0.06485 13 R13 0.06454 0.17045 0.00000 0.06693 14 R14 0.00000 0.02330 0.00000 0.06737 15 R15 0.00347 -0.00208 0.00012 0.07250 16 R16 0.00418 -0.00332 0.00000 0.07879 17 A1 0.10791 0.08977 -0.00013 0.07948 18 A2 -0.04702 -0.03908 -0.00017 0.08259 19 A3 -0.02191 -0.01549 0.00000 0.08292 20 A4 0.04651 -0.02203 0.00000 0.08696 21 A5 0.00927 0.03846 -0.00011 0.09665 22 A6 -0.01921 -0.00163 0.00008 0.10095 23 A7 0.00004 -0.04799 0.00005 0.14875 24 A8 -0.00970 0.02836 0.00000 0.14907 25 A9 0.00976 0.02830 0.00034 0.15481 26 A10 -0.10842 -0.10215 0.00000 0.16013 27 A11 0.04678 0.04336 0.00000 0.19293 28 A12 0.02127 0.02881 0.00117 0.28037 29 A13 -0.04628 -0.03600 0.00001 0.36029 30 A14 -0.00881 -0.03065 0.00000 0.36030 31 A15 0.01884 0.01704 0.00001 0.36030 32 A16 -0.10844 -0.10216 -0.00002 0.36057 33 A17 -0.00875 -0.03063 0.00000 0.36059 34 A18 -0.04628 -0.03599 0.00000 0.36059 35 A19 0.02127 0.02882 0.00001 0.36069 36 A20 0.04677 0.04335 -0.00009 0.36201 37 A21 0.01883 0.01704 0.00000 0.36368 38 A22 0.00004 -0.04797 -0.00064 0.37949 39 A23 0.00975 0.02831 0.00000 0.39326 40 A24 -0.00971 0.02833 -0.00074 0.39895 41 A25 0.10789 0.08973 0.00000 0.41569 42 A26 0.00933 0.03853 0.00012 0.46337 43 A27 0.04651 -0.02205 0.000001000.00000 44 A28 -0.02191 -0.01552 0.000001000.00000 45 A29 -0.04703 -0.03906 0.000001000.00000 46 A30 -0.01922 -0.00163 0.000001000.00000 47 D1 0.05516 0.08861 0.000001000.00000 48 D2 0.05280 0.05667 0.000001000.00000 49 D3 0.16616 0.10527 0.000001000.00000 50 D4 0.16381 0.07333 0.000001000.00000 51 D5 -0.01307 -0.00572 0.000001000.00000 52 D6 -0.01542 -0.03766 0.000001000.00000 53 D7 0.00001 0.00012 0.000001000.00000 54 D8 0.00044 -0.01168 0.000001000.00000 55 D9 0.01187 -0.01616 0.000001000.00000 56 D10 -0.01186 0.01640 0.000001000.00000 57 D11 -0.01144 0.00459 0.000001000.00000 58 D12 -0.00001 0.00012 0.000001000.00000 59 D13 -0.00042 0.01194 0.000001000.00000 60 D14 0.00000 0.00013 0.000001000.00000 61 D15 0.01143 -0.00434 0.000001000.00000 62 D16 0.05414 0.00827 0.000001000.00000 63 D17 0.16553 0.10409 0.000001000.00000 64 D18 -0.01401 -0.07955 0.000001000.00000 65 D19 0.05238 0.04023 0.000001000.00000 66 D20 0.16376 0.13605 0.000001000.00000 67 D21 -0.01577 -0.04760 0.000001000.00000 68 D22 -0.00001 0.00012 0.000001000.00000 69 D23 0.00060 0.00318 0.000001000.00000 70 D24 0.01210 0.00905 0.000001000.00000 71 D25 -0.01211 -0.00881 0.000001000.00000 72 D26 -0.01149 -0.00575 0.000001000.00000 73 D27 0.00001 0.00012 0.000001000.00000 74 D28 -0.00062 -0.00293 0.000001000.00000 75 D29 0.00000 0.00013 0.000001000.00000 76 D30 0.01149 0.00600 0.000001000.00000 77 D31 -0.05408 -0.00835 0.000001000.00000 78 D32 -0.05227 -0.04030 0.000001000.00000 79 D33 0.01401 0.07946 0.000001000.00000 80 D34 0.01582 0.04751 0.000001000.00000 81 D35 -0.16549 -0.10417 0.000001000.00000 82 D36 -0.16368 -0.13612 0.000001000.00000 83 D37 -0.05521 -0.08876 0.000001000.00000 84 D38 0.01306 0.00563 0.000001000.00000 85 D39 -0.16620 -0.10538 0.000001000.00000 86 D40 -0.05291 -0.05681 0.000001000.00000 87 D41 0.01537 0.03758 0.000001000.00000 88 D42 -0.16389 -0.07343 0.000001000.00000 RFO step: Lambda0=4.233654815D-06 Lambda=-1.57004897D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01526029 RMS(Int)= 0.00028330 Iteration 2 RMS(Cart)= 0.00032004 RMS(Int)= 0.00017056 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61264 0.00051 0.00000 0.00037 0.00037 2.61300 R2 4.00977 0.00032 0.00000 0.05790 0.05789 4.06766 R3 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 R4 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R5 2.61199 -0.00039 0.00000 0.00493 0.00493 2.61692 R6 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R7 4.01571 0.00116 0.00000 0.03071 0.03071 4.04642 R8 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R10 2.61199 -0.00039 0.00000 0.00495 0.00495 2.61694 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R13 2.61264 0.00051 0.00000 0.00035 0.00035 2.61299 R14 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R15 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R16 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 A1 1.81083 -0.00013 0.00000 -0.01918 -0.01930 1.79153 A2 2.08438 0.00010 0.00000 0.00803 0.00735 2.09173 A3 2.07225 0.00001 0.00000 0.01070 0.01026 2.08252 A4 1.76588 0.00003 0.00000 -0.02361 -0.02352 1.74236 A5 1.60495 -0.00019 0.00000 -0.01169 -0.01152 1.59343 A6 1.99818 0.00003 0.00000 0.01050 0.00996 2.00815 A7 2.11890 0.00055 0.00000 0.00245 0.00237 2.12127 A8 2.04997 -0.00023 0.00000 -0.00010 -0.00009 2.04988 A9 2.05025 -0.00026 0.00000 0.00035 0.00037 2.05063 A10 1.80972 -0.00021 0.00000 -0.01429 -0.01441 1.79531 A11 2.08584 0.00010 0.00000 0.01046 0.01031 2.09616 A12 2.07310 -0.00002 0.00000 -0.00257 -0.00273 2.07037 A13 1.76530 0.00009 0.00000 -0.00886 -0.00873 1.75657 A14 1.59963 -0.00006 0.00000 -0.00531 -0.00533 1.59430 A15 1.99946 0.00001 0.00000 0.00696 0.00685 2.00631 A16 1.80972 -0.00021 0.00000 -0.01424 -0.01436 1.79536 A17 1.59963 -0.00006 0.00000 -0.00539 -0.00542 1.59421 A18 1.76530 0.00009 0.00000 -0.00880 -0.00867 1.75663 A19 2.07310 -0.00002 0.00000 -0.00252 -0.00268 2.07043 A20 2.08584 0.00010 0.00000 0.01040 0.01026 2.09610 A21 1.99946 0.00001 0.00000 0.00695 0.00684 2.00630 A22 2.11890 0.00055 0.00000 0.00245 0.00237 2.12127 A23 2.05025 -0.00026 0.00000 0.00038 0.00040 2.05065 A24 2.04997 -0.00023 0.00000 -0.00012 -0.00011 2.04986 A25 1.81083 -0.00013 0.00000 -0.01922 -0.01934 1.79149 A26 1.60496 -0.00019 0.00000 -0.01161 -0.01145 1.59351 A27 1.76587 0.00003 0.00000 -0.02366 -0.02358 1.74230 A28 2.07225 0.00001 0.00000 0.01065 0.01021 2.08246 A29 2.08438 0.00010 0.00000 0.00809 0.00741 2.09179 A30 1.99819 0.00003 0.00000 0.01051 0.00997 2.00815 D1 1.12089 0.00006 0.00000 0.03224 0.03220 1.15309 D2 -1.63426 -0.00008 0.00000 0.02440 0.02439 -1.60987 D3 3.06766 0.00006 0.00000 -0.00677 -0.00697 3.06070 D4 0.31252 -0.00008 0.00000 -0.01462 -0.01478 0.29774 D5 -0.62507 0.00035 0.00000 0.05398 0.05414 -0.57094 D6 2.90297 0.00022 0.00000 0.04613 0.04632 2.94929 D7 0.00003 0.00000 0.00000 0.00048 0.00048 0.00050 D8 -2.09846 0.00007 0.00000 -0.00364 -0.00356 -2.10202 D9 2.16998 0.00008 0.00000 -0.00859 -0.00843 2.16155 D10 -2.16992 -0.00008 0.00000 0.00957 0.00941 -2.16051 D11 2.01478 -0.00001 0.00000 0.00545 0.00537 2.02015 D12 0.00003 0.00000 0.00000 0.00050 0.00050 0.00053 D13 2.09852 -0.00007 0.00000 0.00463 0.00455 2.10307 D14 0.00003 0.00000 0.00000 0.00052 0.00052 0.00055 D15 -2.01471 0.00001 0.00000 -0.00443 -0.00435 -2.01906 D16 -1.12035 -0.00002 0.00000 -0.03519 -0.03518 -1.15553 D17 -3.06633 -0.00003 0.00000 -0.01914 -0.01903 -3.08536 D18 0.61889 -0.00022 0.00000 -0.05094 -0.05094 0.56795 D19 1.63473 0.00012 0.00000 -0.02743 -0.02746 1.60727 D20 -0.31125 0.00011 0.00000 -0.01138 -0.01131 -0.32256 D21 -2.90921 -0.00008 0.00000 -0.04319 -0.04322 -2.95243 D22 0.00002 0.00000 0.00000 0.00049 0.00049 0.00051 D23 2.09760 -0.00008 0.00000 -0.00625 -0.00625 2.09136 D24 -2.17084 -0.00006 0.00000 -0.00146 -0.00151 -2.17235 D25 2.17089 0.00006 0.00000 0.00245 0.00250 2.17339 D26 -2.01472 -0.00001 0.00000 -0.00428 -0.00423 -2.01895 D27 0.00003 0.00000 0.00000 0.00050 0.00050 0.00053 D28 -2.09755 0.00008 0.00000 0.00726 0.00725 -2.09030 D29 0.00003 0.00000 0.00000 0.00052 0.00052 0.00055 D30 2.01477 0.00001 0.00000 0.00531 0.00526 2.02003 D31 1.12033 0.00002 0.00000 0.03471 0.03470 1.15503 D32 -1.63475 -0.00012 0.00000 0.02695 0.02697 -1.60778 D33 -0.61891 0.00022 0.00000 0.05052 0.05052 -0.56839 D34 2.90919 0.00008 0.00000 0.04275 0.04279 2.95198 D35 3.06631 0.00003 0.00000 0.01875 0.01864 3.08495 D36 0.31123 -0.00011 0.00000 0.01098 0.01091 0.32214 D37 -1.12091 -0.00006 0.00000 -0.03269 -0.03265 -1.15356 D38 0.62505 -0.00035 0.00000 -0.05438 -0.05454 0.57051 D39 -3.06769 -0.00006 0.00000 0.00640 0.00659 -3.06110 D40 1.63423 0.00008 0.00000 -0.02482 -0.02481 1.60942 D41 -2.90300 -0.00022 0.00000 -0.04651 -0.04670 -2.94970 D42 -0.31255 0.00008 0.00000 0.01426 0.01443 -0.29812 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.072933 0.001800 NO RMS Displacement 0.015257 0.001200 NO Predicted change in Energy=-8.132237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.333916 2.628710 -1.257190 2 6 0 -4.008675 1.335103 -1.621570 3 6 0 -4.108403 0.283499 -0.726083 4 6 0 -2.608067 0.751784 0.728133 5 6 0 -2.076714 1.938600 0.251824 6 6 0 -2.826383 3.099542 0.205334 7 1 0 -4.176032 3.434740 -1.949293 8 1 0 -3.355448 1.207274 -2.467180 9 1 0 -1.220676 1.874570 -0.397176 10 1 0 -3.574215 3.272952 0.956251 11 1 0 -2.412070 3.986100 -0.237359 12 1 0 -5.115879 2.792039 -0.539516 13 1 0 -3.800818 -0.703375 -1.017738 14 1 0 -4.879077 0.315563 0.021540 15 1 0 -3.343357 0.794292 1.510085 16 1 0 -2.022119 -0.148076 0.705578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382742 0.000000 3 C 2.415149 1.384815 0.000000 4 C 3.231550 2.796975 2.141272 0.000000 5 C 2.801488 2.757950 2.797038 1.384825 0.000000 6 C 2.152513 2.801542 3.231286 2.415150 1.382733 7 H 1.074066 2.131640 3.380997 4.101875 3.389762 8 H 2.107595 1.076152 2.109909 3.313016 3.092407 9 H 3.316717 3.092427 3.313405 2.109934 1.076151 10 H 2.427244 3.254101 3.471662 2.709570 2.125846 11 H 2.564382 3.390129 4.101908 3.381034 2.131671 12 H 1.073871 2.125889 2.709721 3.472563 3.254397 13 H 3.382946 2.136166 1.074054 2.566751 3.400641 14 H 2.698704 2.120583 1.074201 2.418068 3.246617 15 H 3.464694 3.246904 2.417985 1.074201 2.120624 16 H 4.111862 3.400271 2.566806 1.074054 2.136139 6 7 8 9 10 6 C 0.000000 7 H 2.564435 0.000000 8 H 3.317065 2.429645 0.000000 9 H 2.107574 3.684742 3.047532 0.000000 10 H 1.073871 2.971623 4.004343 3.053912 0.000000 11 H 1.074066 2.519182 3.685640 2.429716 1.812143 12 H 2.427169 1.812139 3.053930 4.004324 2.201210 13 H 4.111886 4.258236 2.439224 3.699734 4.445128 14 H 3.463794 3.756025 3.051282 3.998716 3.364893 15 H 2.698854 4.430870 3.998666 3.051298 2.550252 16 H 3.382914 4.952197 3.698802 2.439155 3.765006 11 12 13 14 15 11 H 0.000000 12 H 2.971138 0.000000 13 H 4.952655 3.765103 0.000000 14 H 4.430124 2.550253 1.811347 0.000000 15 H 3.756127 3.366554 2.973578 2.191662 0.000000 16 H 4.258240 4.445884 2.538100 2.974068 1.811342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076614 1.206695 -0.182068 2 6 0 1.378973 -0.000264 0.421094 3 6 0 1.070282 -1.208446 -0.181166 4 6 0 -1.070990 -1.207992 -0.180688 5 6 0 -1.378977 0.000622 0.421090 6 6 0 -1.075899 1.207152 -0.182549 7 1 0 1.260058 2.126557 0.341209 8 1 0 1.523751 0.000588 1.487462 9 1 0 -1.523780 0.002012 1.487454 10 1 0 -1.100035 1.279901 -1.253681 11 1 0 -1.259123 2.127381 0.340161 12 1 0 1.101175 1.280023 -1.253151 13 1 0 1.268581 -2.131658 0.330644 14 1 0 1.095271 -1.270223 -1.253298 15 1 0 -1.096391 -1.270348 -1.252776 16 1 0 -1.269519 -2.130837 0.331693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5162086 3.7711047 2.3865849 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7989496311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 0.000001 0.000130 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602542238 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002705349 -0.003239361 -0.001523483 2 6 -0.003470992 0.001234040 0.002068725 3 6 0.002309701 0.002906806 0.000341716 4 6 -0.001179994 0.001819004 -0.003037270 5 6 -0.002411615 0.001562549 0.003096968 6 6 0.002498459 -0.003303156 -0.001725934 7 1 -0.000913226 -0.000538596 -0.000269605 8 1 -0.000877289 -0.000235668 -0.000624531 9 1 0.000650110 0.000239449 0.000856522 10 1 0.000590721 -0.000046518 0.000549601 11 1 0.000403067 -0.000130911 0.001002087 12 1 -0.000493401 -0.000389452 -0.000503197 13 1 -0.000254635 0.000474942 -0.000464904 14 1 -0.000778289 -0.000767469 -0.000745233 15 1 0.000928048 -0.000231625 0.000906102 16 1 0.000293985 0.000645966 0.000072435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470992 RMS 0.001543831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004293129 RMS 0.000925684 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17610 0.00601 0.01417 0.01447 0.01764 Eigenvalues --- 0.02069 0.04121 0.04706 0.05299 0.06277 Eigenvalues --- 0.06420 0.06487 0.06611 0.06696 0.07029 Eigenvalues --- 0.07915 0.08035 0.08150 0.08261 0.08666 Eigenvalues --- 0.09493 0.09879 0.14889 0.14944 0.15004 Eigenvalues --- 0.15760 0.19170 0.26179 0.36024 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36093 Eigenvalues --- 0.36222 0.36368 0.37539 0.39314 0.39857 Eigenvalues --- 0.41548 0.475521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.67164 -0.47926 -0.18615 -0.18613 0.16785 R13 D36 D20 D35 D17 1 0.16783 -0.13756 0.13695 -0.10711 0.10651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06445 0.16785 -0.00179 -0.17610 2 R2 -0.58109 -0.47926 -0.00001 0.00601 3 R3 0.00413 -0.00267 -0.00112 0.01417 4 R4 0.00341 -0.00066 0.00001 0.01447 5 R5 -0.06491 -0.18615 0.00183 0.01764 6 R6 -0.00001 0.02225 0.00000 0.02069 7 R7 0.57695 0.67164 0.00000 0.04121 8 R8 -0.00422 -0.00525 0.00028 0.04706 9 R9 -0.00351 -0.00317 0.00000 0.05299 10 R10 -0.06492 -0.18613 -0.00001 0.06277 11 R11 -0.00351 -0.00317 0.00000 0.06420 12 R12 -0.00422 -0.00525 0.00007 0.06487 13 R13 0.06444 0.16783 -0.00001 0.06611 14 R14 -0.00001 0.02224 0.00094 0.06696 15 R15 0.00341 -0.00067 -0.00137 0.07029 16 R16 0.00413 -0.00267 0.00000 0.07915 17 A1 0.10947 0.09798 0.00017 0.08035 18 A2 -0.04252 -0.04389 0.00080 0.08150 19 A3 -0.01858 -0.00894 0.00000 0.08261 20 A4 0.04543 -0.02359 0.00000 0.08666 21 A5 0.00708 0.03776 0.00057 0.09493 22 A6 -0.01668 -0.00007 0.00076 0.09879 23 A7 -0.00041 -0.04006 0.00192 0.14889 24 A8 -0.01019 0.02341 -0.00001 0.14944 25 A9 0.01005 0.02504 0.00193 0.15004 26 A10 -0.10636 -0.09706 0.00000 0.15760 27 A11 0.04458 0.04065 0.00000 0.19170 28 A12 0.01947 0.02563 0.00091 0.26179 29 A13 -0.04559 -0.02185 0.00000 0.36024 30 A14 -0.01112 -0.04630 0.00000 0.36030 31 A15 0.01762 0.01558 0.00000 0.36030 32 A16 -0.10638 -0.09700 -0.00001 0.36057 33 A17 -0.01107 -0.04636 0.00000 0.36059 34 A18 -0.04559 -0.02178 0.00000 0.36059 35 A19 0.01948 0.02570 -0.00053 0.36093 36 A20 0.04456 0.04058 -0.00022 0.36222 37 A21 0.01762 0.01556 0.00000 0.36368 38 A22 -0.00035 -0.03999 -0.00026 0.37539 39 A23 0.01002 0.02506 0.00000 0.39314 40 A24 -0.01023 0.02332 0.00040 0.39857 41 A25 0.10945 0.09790 0.00000 0.41548 42 A26 0.00713 0.03791 -0.00738 0.47552 43 A27 0.04543 -0.02367 0.000001000.00000 44 A28 -0.01856 -0.00901 0.000001000.00000 45 A29 -0.04254 -0.04382 0.000001000.00000 46 A30 -0.01668 -0.00006 0.000001000.00000 47 D1 0.05221 0.06929 0.000001000.00000 48 D2 0.05174 0.03852 0.000001000.00000 49 D3 0.16474 0.08820 0.000001000.00000 50 D4 0.16428 0.05743 0.000001000.00000 51 D5 -0.01638 -0.03188 0.000001000.00000 52 D6 -0.01685 -0.06265 0.000001000.00000 53 D7 0.00004 0.00078 0.000001000.00000 54 D8 0.00001 -0.01575 0.000001000.00000 55 D9 0.01065 -0.02082 0.000001000.00000 56 D10 -0.01062 0.02239 0.000001000.00000 57 D11 -0.01064 0.00586 0.000001000.00000 58 D12 -0.00001 0.00079 0.000001000.00000 59 D13 0.00004 0.01735 0.000001000.00000 60 D14 0.00001 0.00082 0.000001000.00000 61 D15 0.01065 -0.00425 0.000001000.00000 62 D16 0.05824 0.02966 0.000001000.00000 63 D17 0.16939 0.10651 0.000001000.00000 64 D18 -0.01123 -0.07399 0.000001000.00000 65 D19 0.05452 0.06010 0.000001000.00000 66 D20 0.16566 0.13695 0.000001000.00000 67 D21 -0.01496 -0.04355 0.000001000.00000 68 D22 -0.00003 0.00074 0.000001000.00000 69 D23 0.00034 -0.00072 0.000001000.00000 70 D24 0.01064 0.00249 0.000001000.00000 71 D25 -0.01066 -0.00096 0.000001000.00000 72 D26 -0.01029 -0.00242 0.000001000.00000 73 D27 0.00001 0.00079 0.000001000.00000 74 D28 -0.00037 0.00227 0.000001000.00000 75 D29 0.00000 0.00081 0.000001000.00000 76 D30 0.01030 0.00402 0.000001000.00000 77 D31 -0.05820 -0.03036 0.000001000.00000 78 D32 -0.05442 -0.06080 0.000001000.00000 79 D33 0.01123 0.07333 0.000001000.00000 80 D34 0.01501 0.04288 0.000001000.00000 81 D35 -0.16935 -0.10711 0.000001000.00000 82 D36 -0.16558 -0.13756 0.000001000.00000 83 D37 -0.05225 -0.07002 0.000001000.00000 84 D38 0.01638 0.03124 0.000001000.00000 85 D39 -0.16478 -0.08882 0.000001000.00000 86 D40 -0.05184 -0.03923 0.000001000.00000 87 D41 0.01680 0.06204 0.000001000.00000 88 D42 -0.16436 -0.05802 0.000001000.00000 RFO step: Lambda0=1.815120708D-05 Lambda=-4.96682310D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01284526 RMS(Int)= 0.00015524 Iteration 2 RMS(Cart)= 0.00017259 RMS(Int)= 0.00007303 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00429 0.00000 -0.00330 -0.00330 2.60970 R2 4.06766 0.00236 0.00000 -0.02590 -0.02590 4.04176 R3 2.02969 -0.00036 0.00000 -0.00021 -0.00021 2.02948 R4 2.02932 -0.00004 0.00000 0.00075 0.00075 2.03007 R5 2.61692 -0.00260 0.00000 -0.00623 -0.00623 2.61069 R6 2.03363 -0.00001 0.00000 0.00073 0.00073 2.03437 R7 4.04642 0.00017 0.00000 -0.01090 -0.01090 4.03551 R8 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R9 2.02995 0.00002 0.00000 0.00040 0.00040 2.03035 R10 2.61694 -0.00260 0.00000 -0.00621 -0.00621 2.61072 R11 2.02995 0.00002 0.00000 0.00040 0.00040 2.03035 R12 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R13 2.61299 -0.00429 0.00000 -0.00332 -0.00332 2.60967 R14 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R15 2.02932 -0.00003 0.00000 0.00075 0.00075 2.03007 R16 2.02969 -0.00037 0.00000 -0.00021 -0.00021 2.02948 A1 1.79153 0.00034 0.00000 0.01225 0.01219 1.80372 A2 2.09173 -0.00020 0.00000 -0.00528 -0.00555 2.08618 A3 2.08252 -0.00038 0.00000 -0.00594 -0.00612 2.07640 A4 1.74236 0.00096 0.00000 0.01517 0.01522 1.75758 A5 1.59343 -0.00016 0.00000 0.00724 0.00731 1.60074 A6 2.00815 0.00004 0.00000 -0.00529 -0.00552 2.00263 A7 2.12127 -0.00018 0.00000 0.00003 -0.00001 2.12126 A8 2.04988 -0.00001 0.00000 0.00019 0.00020 2.05008 A9 2.05063 0.00009 0.00000 0.00061 0.00063 2.05126 A10 1.79531 0.00063 0.00000 0.00953 0.00946 1.80477 A11 2.09616 -0.00064 0.00000 -0.00808 -0.00817 2.08799 A12 2.07037 0.00012 0.00000 0.00242 0.00236 2.07273 A13 1.75657 0.00051 0.00000 0.00924 0.00931 1.76588 A14 1.59430 0.00002 0.00000 0.00209 0.00208 1.59638 A15 2.00631 -0.00004 0.00000 -0.00459 -0.00465 2.00166 A16 1.79536 0.00063 0.00000 0.00956 0.00950 1.80486 A17 1.59421 0.00002 0.00000 0.00203 0.00203 1.59624 A18 1.75663 0.00051 0.00000 0.00929 0.00937 1.76600 A19 2.07043 0.00012 0.00000 0.00247 0.00241 2.07283 A20 2.09610 -0.00064 0.00000 -0.00814 -0.00823 2.08787 A21 2.00630 -0.00004 0.00000 -0.00459 -0.00466 2.00164 A22 2.12127 -0.00018 0.00000 0.00003 -0.00001 2.12126 A23 2.05065 0.00009 0.00000 0.00062 0.00063 2.05129 A24 2.04986 -0.00001 0.00000 0.00018 0.00020 2.05006 A25 1.79149 0.00034 0.00000 0.01221 0.01215 1.80364 A26 1.59351 -0.00016 0.00000 0.00731 0.00737 1.60088 A27 1.74230 0.00096 0.00000 0.01511 0.01516 1.75746 A28 2.08246 -0.00038 0.00000 -0.00599 -0.00616 2.07630 A29 2.09179 -0.00020 0.00000 -0.00522 -0.00549 2.08630 A30 2.00815 0.00004 0.00000 -0.00529 -0.00551 2.00264 D1 1.15309 -0.00098 0.00000 -0.02185 -0.02187 1.13122 D2 -1.60987 -0.00071 0.00000 -0.02445 -0.02444 -1.63432 D3 3.06070 0.00035 0.00000 0.00296 0.00287 3.06357 D4 0.29774 0.00061 0.00000 0.00036 0.00029 0.29803 D5 -0.57094 -0.00087 0.00000 -0.03599 -0.03592 -0.60686 D6 2.94929 -0.00061 0.00000 -0.03858 -0.03850 2.91079 D7 0.00050 0.00000 0.00000 0.00034 0.00034 0.00085 D8 -2.10202 0.00038 0.00000 0.00262 0.00265 -2.09937 D9 2.16155 0.00027 0.00000 0.00489 0.00495 2.16650 D10 -2.16051 -0.00027 0.00000 -0.00418 -0.00424 -2.16475 D11 2.02015 0.00011 0.00000 -0.00190 -0.00194 2.01821 D12 0.00053 0.00000 0.00000 0.00037 0.00037 0.00090 D13 2.10307 -0.00038 0.00000 -0.00189 -0.00192 2.10115 D14 0.00055 0.00000 0.00000 0.00038 0.00038 0.00093 D15 -2.01906 -0.00011 0.00000 0.00265 0.00268 -2.01638 D16 -1.15553 0.00083 0.00000 0.02293 0.02293 -1.13260 D17 -3.08536 0.00005 0.00000 0.00844 0.00851 -3.07686 D18 0.56795 0.00127 0.00000 0.03176 0.03175 0.59970 D19 1.60727 0.00055 0.00000 0.02543 0.02542 1.63269 D20 -0.32256 -0.00023 0.00000 0.01095 0.01099 -0.31156 D21 -2.95243 0.00098 0.00000 0.03426 0.03424 -2.91819 D22 0.00051 0.00000 0.00000 0.00034 0.00034 0.00085 D23 2.09136 0.00023 0.00000 0.00498 0.00496 2.09632 D24 -2.17235 0.00025 0.00000 0.00180 0.00176 -2.17059 D25 2.17339 -0.00025 0.00000 -0.00109 -0.00105 2.17234 D26 -2.01895 -0.00003 0.00000 0.00355 0.00357 -2.01538 D27 0.00053 0.00000 0.00000 0.00037 0.00037 0.00090 D28 -2.09030 -0.00023 0.00000 -0.00425 -0.00424 -2.09453 D29 0.00055 0.00000 0.00000 0.00038 0.00038 0.00093 D30 2.02003 0.00002 0.00000 -0.00279 -0.00282 2.01721 D31 1.15503 -0.00083 0.00000 -0.02324 -0.02325 1.13179 D32 -1.60778 -0.00055 0.00000 -0.02575 -0.02573 -1.63351 D33 -0.56839 -0.00126 0.00000 -0.03205 -0.03204 -0.60043 D34 2.95198 -0.00098 0.00000 -0.03455 -0.03453 2.91745 D35 3.08495 -0.00004 0.00000 -0.00870 -0.00876 3.07619 D36 0.32214 0.00024 0.00000 -0.01120 -0.01125 0.31089 D37 -1.15356 0.00098 0.00000 0.02153 0.02155 -1.13202 D38 0.57051 0.00088 0.00000 0.03570 0.03563 0.60614 D39 -3.06110 -0.00035 0.00000 -0.00321 -0.00312 -3.06421 D40 1.60942 0.00072 0.00000 0.02412 0.02412 1.63354 D41 -2.94970 0.00061 0.00000 0.03829 0.03821 -2.91149 D42 -0.29812 -0.00061 0.00000 -0.00061 -0.00054 -0.29866 Item Value Threshold Converged? Maximum Force 0.004293 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.063448 0.001800 NO RMS Displacement 0.012846 0.001200 NO Predicted change in Energy=-2.437645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.326523 2.628612 -1.254717 2 6 0 -4.019721 1.333506 -1.623114 3 6 0 -4.106153 0.287073 -0.725281 4 6 0 -2.609631 0.753993 0.724814 5 6 0 -2.074971 1.941092 0.262672 6 6 0 -2.828809 3.096401 0.198732 7 1 0 -4.179352 3.427670 -1.957019 8 1 0 -3.389023 1.198740 -2.485087 9 1 0 -1.201680 1.882837 -0.364152 10 1 0 -3.571506 3.275412 0.953987 11 1 0 -2.403038 3.983219 -0.232139 12 1 0 -5.114414 2.794483 -0.543546 13 1 0 -3.803303 -0.697996 -1.027209 14 1 0 -4.877202 0.309985 0.022600 15 1 0 -3.342128 0.787913 1.510093 16 1 0 -2.014396 -0.139620 0.705007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380994 0.000000 3 C 2.410741 1.381519 0.000000 4 C 3.221872 2.799456 2.135502 0.000000 5 C 2.800829 2.776220 2.799559 1.381536 0.000000 6 C 2.138805 2.800927 3.221449 2.410742 1.380978 7 H 1.073956 2.126616 3.374297 4.099366 3.400788 8 H 2.106478 1.076540 2.107683 3.332974 3.134964 9 H 3.333756 3.134980 3.333593 2.107716 1.076540 10 H 2.422143 3.257812 3.469288 2.708372 2.120836 11 H 2.565233 3.401389 4.099425 3.374366 2.126676 12 H 1.074267 2.120913 2.708638 3.470774 3.258294 13 H 3.375180 2.128131 1.073890 2.569573 3.408183 14 H 2.703853 2.119255 1.074415 2.414979 3.251253 15 H 3.464301 3.251736 2.414844 1.074414 2.119332 16 H 4.104822 3.407576 2.569677 1.073891 2.128072 6 7 8 9 10 6 C 0.000000 7 H 2.565340 0.000000 8 H 3.334343 2.423139 0.000000 9 H 2.106448 3.713524 3.122631 0.000000 10 H 1.074268 2.977686 4.021579 3.048414 0.000000 11 H 1.073955 2.537545 3.715005 2.423281 1.809200 12 H 2.422008 1.809191 3.048434 4.021538 2.203285 13 H 4.104877 4.245831 2.427889 3.724082 4.445991 14 H 3.462810 3.758437 3.048451 4.016579 3.371362 15 H 2.704122 4.437355 4.016521 3.048470 2.559203 16 H 3.375117 4.949644 3.722567 2.427745 3.761519 11 12 13 14 15 11 H 0.000000 12 H 2.976848 0.000000 13 H 4.950419 3.761695 0.000000 14 H 4.436105 2.559203 1.808697 0.000000 15 H 3.758623 3.374130 2.976324 2.190320 0.000000 16 H 4.245832 4.447241 2.551968 2.977160 1.808688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069925 1.204768 -0.179041 2 6 0 1.388109 -0.000634 0.415019 3 6 0 1.067230 -1.205971 -0.178946 4 6 0 -1.068271 -1.205330 -0.178154 5 6 0 -1.388111 0.000693 0.415016 6 6 0 -1.068880 1.205411 -0.179834 7 1 0 1.269440 2.121470 0.343675 8 1 0 1.561304 -0.000034 1.477536 9 1 0 -1.561326 0.002178 1.477529 10 1 0 -1.100776 1.281303 -1.250944 11 1 0 -1.268104 2.122722 0.341921 12 1 0 1.102509 1.281637 -1.250059 13 1 0 1.275318 -2.124352 0.337305 14 1 0 1.094296 -1.277553 -1.250632 15 1 0 -1.096023 -1.277895 -1.249755 16 1 0 -1.276650 -2.123101 0.339067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388553 3.7660461 2.3853688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9584820235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000184 0.000000 0.000063 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602786588 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180147 0.000320635 -0.000790603 2 6 -0.000257073 0.000246195 0.000069491 3 6 -0.000041915 -0.000433163 0.000132804 4 6 0.000001092 -0.000421813 0.000173648 5 6 -0.000146065 0.000280234 0.000177253 6 6 0.000661931 0.000470293 -0.000320402 7 1 -0.000423982 0.000058229 -0.000050600 8 1 -0.000120768 -0.000081212 0.000130472 9 1 -0.000101868 -0.000077049 0.000148666 10 1 -0.000215521 -0.000165574 -0.000216942 11 1 0.000021809 0.000191248 0.000372774 12 1 0.000258760 -0.000025024 0.000242552 13 1 0.000105311 -0.000062533 0.000087046 14 1 -0.000019996 -0.000123589 -0.000131496 15 1 0.000158369 -0.000061371 0.000038514 16 1 -0.000060230 -0.000115507 -0.000063175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790603 RMS 0.000249697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530402 RMS 0.000177729 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17178 0.00598 0.01425 0.01536 0.01692 Eigenvalues --- 0.02065 0.04147 0.04676 0.05328 0.06281 Eigenvalues --- 0.06468 0.06510 0.06650 0.06721 0.07192 Eigenvalues --- 0.07883 0.08033 0.08278 0.08360 0.08688 Eigenvalues --- 0.09584 0.09929 0.14553 0.14956 0.14958 Eigenvalues --- 0.15916 0.19249 0.25889 0.36025 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36092 Eigenvalues --- 0.36235 0.36368 0.37480 0.39336 0.39870 Eigenvalues --- 0.41569 0.481451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.65591 -0.49766 -0.18156 -0.18156 0.17120 R1 D20 D36 D17 D35 1 0.17119 0.13648 -0.13643 0.11187 -0.11183 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.17119 -0.00038 -0.17178 2 R2 -0.58024 -0.49766 0.00001 0.00598 3 R3 0.00416 -0.00240 0.00000 0.01425 4 R4 0.00344 -0.00074 -0.00021 0.01536 5 R5 -0.06467 -0.18156 0.00005 0.01692 6 R6 0.00000 0.02209 0.00000 0.02065 7 R7 0.57854 0.65591 0.00000 0.04147 8 R8 -0.00419 -0.00491 0.00006 0.04676 9 R9 -0.00348 -0.00419 0.00000 0.05328 10 R10 -0.06469 -0.18156 0.00000 0.06281 11 R11 -0.00348 -0.00419 0.00000 0.06468 12 R12 -0.00419 -0.00491 0.00014 0.06510 13 R13 0.06446 0.17120 0.00000 0.06650 14 R14 0.00000 0.02208 0.00008 0.06721 15 R15 0.00345 -0.00074 -0.00011 0.07192 16 R16 0.00415 -0.00240 0.00000 0.07883 17 A1 0.10886 0.09741 -0.00014 0.08033 18 A2 -0.04542 -0.04109 0.00000 0.08278 19 A3 -0.02073 -0.01504 -0.00039 0.08360 20 A4 0.04620 -0.01785 0.00000 0.08688 21 A5 0.00817 0.03784 0.00002 0.09584 22 A6 -0.01830 -0.00378 0.00005 0.09929 23 A7 -0.00022 -0.04231 0.00063 0.14553 24 A8 -0.00991 0.02453 0.00009 0.14956 25 A9 0.00993 0.02407 0.00001 0.14958 26 A10 -0.10754 -0.09757 0.00000 0.15916 27 A11 0.04633 0.04405 0.00000 0.19249 28 A12 0.02066 0.02584 0.00103 0.25889 29 A13 -0.04613 -0.03071 -0.00003 0.36025 30 A14 -0.00978 -0.03704 0.00000 0.36030 31 A15 0.01849 0.01579 0.00000 0.36030 32 A16 -0.10756 -0.09760 -0.00006 0.36057 33 A17 -0.00973 -0.03698 0.00000 0.36059 34 A18 -0.04613 -0.03076 0.00000 0.36059 35 A19 0.02068 0.02582 0.00004 0.36092 36 A20 0.04631 0.04408 -0.00006 0.36235 37 A21 0.01849 0.01579 0.00000 0.36368 38 A22 -0.00012 -0.04221 -0.00051 0.37480 39 A23 0.00987 0.02405 0.00000 0.39336 40 A24 -0.00997 0.02446 0.00021 0.39870 41 A25 0.10884 0.09741 0.00000 0.41569 42 A26 0.00822 0.03786 0.00076 0.48145 43 A27 0.04620 -0.01782 0.000001000.00000 44 A28 -0.02070 -0.01500 0.000001000.00000 45 A29 -0.04545 -0.04115 0.000001000.00000 46 A30 -0.01830 -0.00378 0.000001000.00000 47 D1 0.05352 0.07284 0.000001000.00000 48 D2 0.05210 0.04833 0.000001000.00000 49 D3 0.16528 0.09920 0.000001000.00000 50 D4 0.16387 0.07469 0.000001000.00000 51 D5 -0.01477 -0.02579 0.000001000.00000 52 D6 -0.01618 -0.05031 0.000001000.00000 53 D7 0.00005 -0.00002 0.000001000.00000 54 D8 0.00033 -0.01236 0.000001000.00000 55 D9 0.01153 -0.01476 0.000001000.00000 56 D10 -0.01149 0.01467 0.000001000.00000 57 D11 -0.01121 0.00232 0.000001000.00000 58 D12 -0.00001 -0.00007 0.000001000.00000 59 D13 -0.00027 0.01227 0.000001000.00000 60 D14 0.00000 -0.00007 0.000001000.00000 61 D15 0.01121 -0.00247 0.000001000.00000 62 D16 0.05610 0.02596 0.000001000.00000 63 D17 0.16713 0.11187 0.000001000.00000 64 D18 -0.01265 -0.06753 0.000001000.00000 65 D19 0.05343 0.05058 0.000001000.00000 66 D20 0.16447 0.13648 0.000001000.00000 67 D21 -0.01532 -0.04292 0.000001000.00000 68 D22 -0.00005 -0.00009 0.000001000.00000 69 D23 0.00067 -0.00027 0.000001000.00000 70 D24 0.01175 0.00362 0.000001000.00000 71 D25 -0.01178 -0.00379 0.000001000.00000 72 D26 -0.01107 -0.00397 0.000001000.00000 73 D27 0.00001 -0.00008 0.000001000.00000 74 D28 -0.00072 0.00009 0.000001000.00000 75 D29 0.00000 -0.00009 0.000001000.00000 76 D30 0.01108 0.00380 0.000001000.00000 77 D31 -0.05606 -0.02588 0.000001000.00000 78 D32 -0.05334 -0.05048 0.000001000.00000 79 D33 0.01265 0.06757 0.000001000.00000 80 D34 0.01537 0.04297 0.000001000.00000 81 D35 -0.16711 -0.11183 0.000001000.00000 82 D36 -0.16438 -0.13643 0.000001000.00000 83 D37 -0.05355 -0.07280 0.000001000.00000 84 D38 0.01477 0.02585 0.000001000.00000 85 D39 -0.16531 -0.09919 0.000001000.00000 86 D40 -0.05220 -0.04828 0.000001000.00000 87 D41 0.01613 0.05037 0.000001000.00000 88 D42 -0.16396 -0.07467 0.000001000.00000 RFO step: Lambda0=8.598375874D-07 Lambda=-1.47597250D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231616 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60970 0.00027 0.00000 0.00162 0.00162 2.61132 R2 4.04176 0.00044 0.00000 -0.00230 -0.00230 4.03946 R3 2.02948 0.00002 0.00000 0.00011 0.00011 2.02959 R4 2.03007 -0.00003 0.00000 0.00008 0.00008 2.03015 R5 2.61069 0.00053 0.00000 0.00096 0.00096 2.61165 R6 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R7 4.03551 0.00002 0.00000 -0.00033 -0.00033 4.03518 R8 2.02936 0.00006 0.00000 0.00023 0.00023 2.02959 R9 2.03035 -0.00008 0.00000 -0.00014 -0.00014 2.03021 R10 2.61072 0.00053 0.00000 0.00098 0.00098 2.61170 R11 2.03035 -0.00008 0.00000 -0.00014 -0.00014 2.03020 R12 2.02936 0.00006 0.00000 0.00024 0.00024 2.02960 R13 2.60967 0.00027 0.00000 0.00160 0.00160 2.61127 R14 2.03437 -0.00017 0.00000 -0.00008 -0.00008 2.03428 R15 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R16 2.02948 0.00002 0.00000 0.00011 0.00011 2.02959 A1 1.80372 -0.00007 0.00000 0.00130 0.00129 1.80501 A2 2.08618 0.00010 0.00000 0.00048 0.00048 2.08666 A3 2.07640 -0.00004 0.00000 -0.00061 -0.00061 2.07579 A4 1.75758 0.00029 0.00000 0.00261 0.00261 1.76019 A5 1.60074 -0.00027 0.00000 -0.00209 -0.00209 1.59865 A6 2.00263 -0.00004 0.00000 -0.00093 -0.00093 2.00170 A7 2.12126 0.00047 0.00000 0.00119 0.00119 2.12244 A8 2.05008 -0.00020 0.00000 -0.00005 -0.00005 2.05003 A9 2.05126 -0.00026 0.00000 -0.00070 -0.00070 2.05056 A10 1.80477 -0.00001 0.00000 0.00092 0.00092 1.80569 A11 2.08799 0.00004 0.00000 0.00009 0.00009 2.08807 A12 2.07273 0.00001 0.00000 0.00065 0.00065 2.07338 A13 1.76588 0.00001 0.00000 -0.00038 -0.00038 1.76550 A14 1.59638 -0.00002 0.00000 -0.00102 -0.00102 1.59536 A15 2.00166 -0.00004 0.00000 -0.00054 -0.00054 2.00112 A16 1.80486 -0.00001 0.00000 0.00097 0.00096 1.80582 A17 1.59624 -0.00002 0.00000 -0.00112 -0.00112 1.59512 A18 1.76600 0.00002 0.00000 -0.00029 -0.00029 1.76571 A19 2.07283 0.00001 0.00000 0.00072 0.00072 2.07355 A20 2.08787 0.00004 0.00000 0.00001 0.00001 2.08787 A21 2.00164 -0.00004 0.00000 -0.00055 -0.00055 2.00109 A22 2.12126 0.00047 0.00000 0.00119 0.00119 2.12245 A23 2.05129 -0.00027 0.00000 -0.00070 -0.00070 2.05058 A24 2.05006 -0.00019 0.00000 -0.00005 -0.00005 2.05001 A25 1.80364 -0.00007 0.00000 0.00125 0.00125 1.80488 A26 1.60088 -0.00027 0.00000 -0.00200 -0.00200 1.59888 A27 1.75746 0.00029 0.00000 0.00252 0.00252 1.75998 A28 2.07630 -0.00004 0.00000 -0.00067 -0.00067 2.07563 A29 2.08630 0.00010 0.00000 0.00056 0.00056 2.08686 A30 2.00264 -0.00004 0.00000 -0.00092 -0.00092 2.00172 D1 1.13122 -0.00019 0.00000 -0.00306 -0.00306 1.12816 D2 -1.63432 -0.00016 0.00000 -0.00420 -0.00420 -1.63851 D3 3.06357 0.00017 0.00000 0.00131 0.00131 3.06488 D4 0.29803 0.00020 0.00000 0.00018 0.00018 0.29821 D5 -0.60686 0.00019 0.00000 -0.00115 -0.00115 -0.60801 D6 2.91079 0.00021 0.00000 -0.00228 -0.00228 2.90851 D7 0.00085 0.00000 0.00000 0.00038 0.00038 0.00122 D8 -2.09937 0.00013 0.00000 0.00144 0.00144 -2.09793 D9 2.16650 0.00020 0.00000 0.00252 0.00252 2.16903 D10 -2.16475 -0.00021 0.00000 -0.00174 -0.00175 -2.16650 D11 2.01821 -0.00007 0.00000 -0.00068 -0.00068 2.01753 D12 0.00090 0.00000 0.00000 0.00040 0.00040 0.00130 D13 2.10115 -0.00014 0.00000 -0.00064 -0.00064 2.10051 D14 0.00093 0.00000 0.00000 0.00042 0.00042 0.00135 D15 -2.01638 0.00007 0.00000 0.00150 0.00150 -2.01488 D16 -1.13260 0.00016 0.00000 0.00287 0.00287 -1.12973 D17 -3.07686 0.00013 0.00000 0.00266 0.00266 -3.07419 D18 0.59970 0.00013 0.00000 0.00242 0.00242 0.60212 D19 1.63269 0.00015 0.00000 0.00415 0.00415 1.63684 D20 -0.31156 0.00012 0.00000 0.00393 0.00393 -0.30763 D21 -2.91819 0.00012 0.00000 0.00369 0.00369 -2.91450 D22 0.00085 0.00000 0.00000 0.00038 0.00038 0.00123 D23 2.09632 0.00000 0.00000 0.00096 0.00096 2.09728 D24 -2.17059 -0.00005 0.00000 0.00010 0.00010 -2.17048 D25 2.17234 0.00004 0.00000 0.00068 0.00068 2.17302 D26 -2.01538 0.00005 0.00000 0.00126 0.00126 -2.01412 D27 0.00090 0.00000 0.00000 0.00041 0.00041 0.00131 D28 -2.09453 -0.00001 0.00000 -0.00016 -0.00016 -2.09469 D29 0.00093 0.00000 0.00000 0.00043 0.00043 0.00136 D30 2.01721 -0.00005 0.00000 -0.00043 -0.00043 2.01678 D31 1.13179 -0.00016 0.00000 -0.00323 -0.00323 1.12856 D32 -1.63351 -0.00015 0.00000 -0.00450 -0.00450 -1.63801 D33 -0.60043 -0.00013 0.00000 -0.00271 -0.00271 -0.60314 D34 2.91745 -0.00012 0.00000 -0.00398 -0.00398 2.91347 D35 3.07619 -0.00013 0.00000 -0.00290 -0.00290 3.07329 D36 0.31089 -0.00012 0.00000 -0.00417 -0.00417 0.30672 D37 -1.13202 0.00019 0.00000 0.00270 0.00271 -1.12931 D38 0.60614 -0.00018 0.00000 0.00085 0.00085 0.60700 D39 -3.06421 -0.00017 0.00000 -0.00155 -0.00155 -3.06576 D40 1.63354 0.00016 0.00000 0.00384 0.00384 1.63738 D41 -2.91149 -0.00021 0.00000 0.00199 0.00199 -2.90950 D42 -0.29866 -0.00019 0.00000 -0.00042 -0.00042 -0.29908 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.009565 0.001800 NO RMS Displacement 0.002316 0.001200 NO Predicted change in Energy=-6.952823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.325564 2.629935 -1.255258 2 6 0 -4.021252 1.333244 -1.623355 3 6 0 -4.106069 0.286447 -0.725013 4 6 0 -2.609416 0.753210 0.724737 5 6 0 -2.074699 1.941497 0.264167 6 6 0 -2.828944 3.097405 0.197630 7 1 0 -4.180634 3.428289 -1.958916 8 1 0 -3.394030 1.196793 -2.487541 9 1 0 -1.198882 1.883746 -0.359091 10 1 0 -3.573356 3.276205 0.951310 11 1 0 -2.401927 3.984949 -0.230651 12 1 0 -5.112110 2.796991 -0.542810 13 1 0 -3.802734 -0.698564 -1.027081 14 1 0 -4.876012 0.308338 0.023932 15 1 0 -3.342349 0.785156 1.509587 16 1 0 -2.013871 -0.140325 0.703994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381850 0.000000 3 C 2.412732 1.382026 0.000000 4 C 3.222986 2.800581 2.135325 0.000000 5 C 2.801605 2.778809 2.800738 1.382053 0.000000 6 C 2.137588 2.801759 3.222391 2.412733 1.381823 7 H 1.074015 2.127726 3.376277 4.102044 3.404058 8 H 2.107172 1.076495 2.107661 3.336332 3.141197 9 H 3.337073 3.141209 3.337215 2.107700 1.076495 10 H 2.419179 3.256473 3.468789 2.710354 2.121222 11 H 2.566371 3.404905 4.102123 3.376382 2.127821 12 H 1.074310 2.121345 2.710747 3.470906 3.257138 13 H 3.377029 2.128741 1.074013 2.569148 3.409303 14 H 2.707237 2.120048 1.074342 2.413813 3.251504 15 H 3.466163 3.252174 2.413590 1.074337 2.120172 16 H 4.105720 3.408451 2.569337 1.074016 2.128645 6 7 8 9 10 6 C 0.000000 7 H 2.566562 0.000000 8 H 3.337932 2.424410 0.000000 9 H 2.107133 3.719664 3.133828 0.000000 10 H 1.074315 2.976799 4.022662 3.048643 0.000000 11 H 1.074012 2.541764 3.721778 2.424639 1.808755 12 H 2.418956 1.808740 3.048673 4.022577 2.197682 13 H 4.105797 4.247593 2.427419 3.727544 4.445834 14 H 3.464037 3.761560 3.048462 4.018695 3.371228 15 H 2.707639 4.440651 4.018600 3.048493 2.563272 16 H 3.376928 4.951864 3.725402 2.427184 3.763753 11 12 13 14 15 11 H 0.000000 12 H 2.975529 0.000000 13 H 4.952965 3.764026 0.000000 14 H 4.438849 2.563266 1.808427 0.000000 15 H 3.761848 3.375184 2.974570 2.187841 0.000000 16 H 4.247592 4.447632 2.551134 2.975842 1.808411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069524 1.205774 -0.178249 2 6 0 1.389404 -0.000986 0.414134 3 6 0 1.066933 -1.206956 -0.178863 4 6 0 -1.068391 -1.206062 -0.177720 5 6 0 -1.389405 0.000890 0.414131 6 6 0 -1.068064 1.206670 -0.179392 7 1 0 1.271831 2.122324 0.343783 8 1 0 1.566905 -0.001120 1.475895 9 1 0 -1.566922 0.002013 1.475888 10 1 0 -1.097630 1.282729 -1.250603 11 1 0 -1.269931 2.124104 0.341250 12 1 0 1.100051 1.283256 -1.249326 13 1 0 1.274617 -2.125264 0.337938 14 1 0 1.092712 -1.279999 -1.250409 15 1 0 -1.095128 -1.280541 -1.249139 16 1 0 -1.276515 -2.123483 0.340482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342666 3.7649834 2.3828050 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8816004805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000080 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602794672 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161479 -0.000295273 -0.000584666 2 6 -0.000286262 0.000256135 0.000352158 3 6 -0.000116406 0.000051096 -0.000225360 4 6 0.000194001 0.000145360 0.000071621 5 6 -0.000418373 0.000208708 0.000225209 6 6 0.000652623 -0.000141755 -0.000102940 7 1 -0.000291288 -0.000035749 -0.000059266 8 1 0.000008387 -0.000006075 0.000160155 9 1 -0.000150754 -0.000056690 0.000005691 10 1 -0.000112210 -0.000167391 -0.000156834 11 1 0.000064090 0.000066052 0.000271446 12 1 0.000203982 -0.000080229 0.000151383 13 1 0.000046351 0.000047528 0.000008124 14 1 -0.000047308 -0.000038755 -0.000114223 15 1 0.000114250 0.000023107 0.000040192 16 1 -0.000022564 0.000023930 -0.000042689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652623 RMS 0.000203228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460350 RMS 0.000116185 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16820 0.00582 0.01380 0.01423 0.01867 Eigenvalues --- 0.02064 0.04142 0.04996 0.05320 0.06284 Eigenvalues --- 0.06397 0.06466 0.06654 0.06838 0.07185 Eigenvalues --- 0.07869 0.07879 0.08185 0.08286 0.08697 Eigenvalues --- 0.09587 0.09898 0.13380 0.14966 0.14969 Eigenvalues --- 0.15932 0.19265 0.24805 0.36026 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36098 Eigenvalues --- 0.36242 0.36368 0.37247 0.39338 0.39856 Eigenvalues --- 0.41576 0.492531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.65987 -0.49474 -0.18347 -0.18340 0.16716 R1 D20 D36 D17 D35 1 0.16707 0.12533 -0.12401 0.10637 -0.10505 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.16707 -0.00017 -0.16820 2 R2 -0.58006 -0.49474 0.00006 0.00582 3 R3 0.00416 -0.00267 0.00019 0.01380 4 R4 0.00345 -0.00144 0.00000 0.01423 5 R5 -0.06461 -0.18340 -0.00011 0.01867 6 R6 0.00000 0.02136 0.00000 0.02064 7 R7 0.57893 0.65987 0.00000 0.04142 8 R8 -0.00419 -0.00547 0.00013 0.04996 9 R9 -0.00348 -0.00474 0.00001 0.05320 10 R10 -0.06463 -0.18347 -0.00001 0.06284 11 R11 -0.00347 -0.00473 0.00010 0.06397 12 R12 -0.00419 -0.00547 0.00000 0.06466 13 R13 0.06448 0.16716 0.00000 0.06654 14 R14 0.00000 0.02135 0.00013 0.06838 15 R15 0.00345 -0.00145 -0.00001 0.07185 16 R16 0.00416 -0.00267 -0.00014 0.07869 17 A1 0.10861 0.09318 0.00000 0.07879 18 A2 -0.04576 -0.04116 -0.00007 0.08185 19 A3 -0.02072 -0.01527 0.00000 0.08286 20 A4 0.04624 -0.02191 0.00000 0.08697 21 A5 0.00836 0.04403 -0.00002 0.09587 22 A6 -0.01834 -0.00237 0.00008 0.09898 23 A7 -0.00019 -0.04307 0.00044 0.13380 24 A8 -0.00986 0.02338 0.00000 0.14966 25 A9 0.00991 0.02415 0.00001 0.14969 26 A10 -0.10773 -0.10180 0.00000 0.15932 27 A11 0.04636 0.04517 0.00000 0.19265 28 A12 0.02060 0.02301 0.00052 0.24805 29 A13 -0.04618 -0.03131 0.00000 0.36026 30 A14 -0.00944 -0.03043 0.00000 0.36030 31 A15 0.01843 0.01671 0.00000 0.36030 32 A16 -0.10774 -0.10203 -0.00001 0.36057 33 A17 -0.00939 -0.03003 0.00000 0.36059 34 A18 -0.04618 -0.03166 0.00000 0.36059 35 A19 0.02064 0.02275 -0.00004 0.36098 36 A20 0.04633 0.04550 -0.00010 0.36242 37 A21 0.01843 0.01675 0.00000 0.36368 38 A22 -0.00004 -0.04293 -0.00031 0.37247 39 A23 0.00983 0.02405 0.00000 0.39338 40 A24 -0.00994 0.02335 0.00011 0.39856 41 A25 0.10859 0.09341 0.00000 0.41576 42 A26 0.00841 0.04370 -0.00068 0.49253 43 A27 0.04625 -0.02158 0.000001000.00000 44 A28 -0.02068 -0.01498 0.000001000.00000 45 A29 -0.04579 -0.04150 0.000001000.00000 46 A30 -0.01834 -0.00241 0.000001000.00000 47 D1 0.05378 0.08304 0.000001000.00000 48 D2 0.05216 0.06392 0.000001000.00000 49 D3 0.16551 0.10145 0.000001000.00000 50 D4 0.16389 0.08233 0.000001000.00000 51 D5 -0.01445 -0.02021 0.000001000.00000 52 D6 -0.01607 -0.03932 0.000001000.00000 53 D7 0.00007 -0.00176 0.000001000.00000 54 D8 0.00051 -0.01497 0.000001000.00000 55 D9 0.01176 -0.01971 0.000001000.00000 56 D10 -0.01171 0.01602 0.000001000.00000 57 D11 -0.01126 0.00281 0.000001000.00000 58 D12 -0.00001 -0.00193 0.000001000.00000 59 D13 -0.00044 0.01119 0.000001000.00000 60 D14 0.00000 -0.00202 0.000001000.00000 61 D15 0.01125 -0.00676 0.000001000.00000 62 D16 0.05550 0.01727 0.000001000.00000 63 D17 0.16676 0.10637 0.000001000.00000 64 D18 -0.01306 -0.07191 0.000001000.00000 65 D19 0.05307 0.03622 0.000001000.00000 66 D20 0.16433 0.12533 0.000001000.00000 67 D21 -0.01549 -0.05295 0.000001000.00000 68 D22 -0.00006 -0.00187 0.000001000.00000 69 D23 0.00072 -0.00393 0.000001000.00000 70 D24 0.01189 0.00252 0.000001000.00000 71 D25 -0.01194 -0.00634 0.000001000.00000 72 D26 -0.01115 -0.00841 0.000001000.00000 73 D27 0.00001 -0.00195 0.000001000.00000 74 D28 -0.00079 0.00001 0.000001000.00000 75 D29 0.00000 -0.00205 0.000001000.00000 76 D30 0.01117 0.00440 0.000001000.00000 77 D31 -0.05547 -0.01552 0.000001000.00000 78 D32 -0.05299 -0.03448 0.000001000.00000 79 D33 0.01305 0.07342 0.000001000.00000 80 D34 0.01554 0.05446 0.000001000.00000 81 D35 -0.16673 -0.10505 0.000001000.00000 82 D36 -0.16424 -0.12401 0.000001000.00000 83 D37 -0.05381 -0.08134 0.000001000.00000 84 D38 0.01446 0.02173 0.000001000.00000 85 D39 -0.16554 -0.10017 0.000001000.00000 86 D40 -0.05225 -0.06223 0.000001000.00000 87 D41 0.01602 0.04084 0.000001000.00000 88 D42 -0.16398 -0.08107 0.000001000.00000 RFO step: Lambda0=1.669678440D-07 Lambda=-8.64704057D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211669 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 -0.00046 0.00000 -0.00122 -0.00122 2.61010 R2 4.03946 0.00032 0.00000 0.00325 0.00325 4.04271 R3 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02947 R4 2.03015 -0.00006 0.00000 -0.00017 -0.00017 2.02999 R5 2.61165 -0.00022 0.00000 -0.00093 -0.00093 2.61072 R6 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R7 4.03518 0.00014 0.00000 0.00326 0.00326 4.03844 R8 2.02959 -0.00003 0.00000 -0.00011 -0.00011 2.02948 R9 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03012 R10 2.61170 -0.00022 0.00000 -0.00087 -0.00087 2.61083 R11 2.03020 -0.00005 0.00000 -0.00010 -0.00010 2.03010 R12 2.02960 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R13 2.61127 -0.00046 0.00000 -0.00128 -0.00128 2.60999 R14 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R15 2.03016 -0.00006 0.00000 -0.00016 -0.00016 2.03000 R16 2.02959 -0.00003 0.00000 -0.00013 -0.00013 2.02946 A1 1.80501 -0.00003 0.00000 -0.00003 -0.00003 1.80498 A2 2.08666 0.00003 0.00000 0.00062 0.00062 2.08728 A3 2.07579 -0.00005 0.00000 -0.00064 -0.00064 2.07516 A4 1.76019 0.00018 0.00000 0.00243 0.00243 1.76262 A5 1.59865 -0.00014 0.00000 -0.00256 -0.00256 1.59610 A6 2.00170 0.00001 0.00000 0.00001 0.00001 2.00171 A7 2.12244 0.00017 0.00000 0.00049 0.00049 2.12293 A8 2.05003 -0.00009 0.00000 0.00062 0.00062 2.05064 A9 2.05056 -0.00008 0.00000 0.00028 0.00028 2.05084 A10 1.80569 -0.00001 0.00000 -0.00023 -0.00023 1.80546 A11 2.08807 0.00000 0.00000 -0.00019 -0.00019 2.08789 A12 2.07338 -0.00002 0.00000 0.00033 0.00033 2.07371 A13 1.76550 0.00001 0.00000 -0.00074 -0.00074 1.76475 A14 1.59536 0.00005 0.00000 0.00072 0.00072 1.59607 A15 2.00112 0.00000 0.00000 0.00002 0.00003 2.00114 A16 1.80582 -0.00001 0.00000 -0.00006 -0.00007 1.80576 A17 1.59512 0.00005 0.00000 0.00042 0.00042 1.59554 A18 1.76571 0.00001 0.00000 -0.00045 -0.00046 1.76525 A19 2.07355 -0.00002 0.00000 0.00053 0.00053 2.07408 A20 2.08787 -0.00001 0.00000 -0.00043 -0.00043 2.08744 A21 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A22 2.12245 0.00017 0.00000 0.00049 0.00049 2.12294 A23 2.05058 -0.00009 0.00000 0.00032 0.00031 2.05090 A24 2.05001 -0.00008 0.00000 0.00058 0.00058 2.05058 A25 1.80488 -0.00003 0.00000 -0.00019 -0.00019 1.80469 A26 1.59888 -0.00014 0.00000 -0.00225 -0.00226 1.59663 A27 1.75998 0.00018 0.00000 0.00214 0.00214 1.76212 A28 2.07563 -0.00005 0.00000 -0.00083 -0.00083 2.07479 A29 2.08686 0.00003 0.00000 0.00086 0.00086 2.08772 A30 2.00172 0.00001 0.00000 0.00004 0.00004 2.00177 D1 1.12816 -0.00006 0.00000 -0.00075 -0.00074 1.12742 D2 -1.63851 -0.00004 0.00000 -0.00497 -0.00497 -1.64349 D3 3.06488 0.00016 0.00000 0.00255 0.00255 3.06743 D4 0.29821 0.00018 0.00000 -0.00168 -0.00168 0.29653 D5 -0.60801 0.00014 0.00000 0.00253 0.00253 -0.60548 D6 2.90851 0.00016 0.00000 -0.00170 -0.00170 2.90681 D7 0.00122 0.00000 0.00000 0.00159 0.00159 0.00281 D8 -2.09793 0.00009 0.00000 0.00315 0.00315 -2.09478 D9 2.16903 0.00010 0.00000 0.00335 0.00335 2.17238 D10 -2.16650 -0.00010 0.00000 -0.00010 -0.00010 -2.16660 D11 2.01753 -0.00001 0.00000 0.00146 0.00146 2.01899 D12 0.00130 0.00000 0.00000 0.00167 0.00167 0.00297 D13 2.10051 -0.00010 0.00000 0.00017 0.00017 2.10068 D14 0.00135 0.00000 0.00000 0.00173 0.00173 0.00309 D15 -2.01488 0.00000 0.00000 0.00194 0.00194 -2.01294 D16 -1.12973 0.00005 0.00000 -0.00075 -0.00075 -1.13047 D17 -3.07419 0.00005 0.00000 0.00043 0.00043 -3.07376 D18 0.60212 0.00010 0.00000 0.00008 0.00008 0.60220 D19 1.63684 0.00004 0.00000 0.00355 0.00355 1.64039 D20 -0.30763 0.00004 0.00000 0.00473 0.00473 -0.30290 D21 -2.91450 0.00008 0.00000 0.00438 0.00438 -2.91013 D22 0.00123 0.00000 0.00000 0.00160 0.00160 0.00283 D23 2.09728 -0.00001 0.00000 0.00226 0.00226 2.09954 D24 -2.17048 0.00000 0.00000 0.00229 0.00229 -2.16819 D25 2.17302 -0.00001 0.00000 0.00098 0.00098 2.17400 D26 -2.01412 -0.00002 0.00000 0.00165 0.00165 -2.01247 D27 0.00131 0.00000 0.00000 0.00168 0.00168 0.00299 D28 -2.09469 0.00000 0.00000 0.00108 0.00108 -2.09361 D29 0.00136 0.00000 0.00000 0.00175 0.00175 0.00311 D30 2.01678 0.00001 0.00000 0.00178 0.00178 2.01856 D31 1.12856 -0.00005 0.00000 -0.00077 -0.00077 1.12779 D32 -1.63801 -0.00003 0.00000 -0.00506 -0.00506 -1.64307 D33 -0.60314 -0.00009 0.00000 -0.00140 -0.00140 -0.60454 D34 2.91347 -0.00007 0.00000 -0.00569 -0.00569 2.90778 D35 3.07329 -0.00005 0.00000 -0.00159 -0.00159 3.07170 D36 0.30672 -0.00003 0.00000 -0.00588 -0.00588 0.30084 D37 -1.12931 0.00006 0.00000 -0.00075 -0.00075 -1.13007 D38 0.60700 -0.00014 0.00000 -0.00383 -0.00383 0.60316 D39 -3.06576 -0.00016 0.00000 -0.00369 -0.00369 -3.06946 D40 1.63738 0.00004 0.00000 0.00348 0.00348 1.64086 D41 -2.90950 -0.00015 0.00000 0.00040 0.00040 -2.90910 D42 -0.29908 -0.00017 0.00000 0.00054 0.00054 -0.29853 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.007252 0.001800 NO RMS Displacement 0.002117 0.001200 NO Predicted change in Energy=-4.239653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.325130 2.629685 -1.257009 2 6 0 -4.021754 1.333031 -1.623586 3 6 0 -4.107349 0.287109 -0.725057 4 6 0 -2.608403 0.753736 0.724909 5 6 0 -2.074464 1.941937 0.264602 6 6 0 -2.828322 3.097295 0.198170 7 1 0 -4.181877 3.427346 -1.961694 8 1 0 -3.397719 1.194556 -2.489666 9 1 0 -1.196404 1.885238 -0.355467 10 1 0 -3.574866 3.273584 0.950213 11 1 0 -2.400966 3.986175 -0.226814 12 1 0 -5.110237 2.797161 -0.543208 13 1 0 -3.804103 -0.698026 -1.026600 14 1 0 -4.877350 0.309470 0.023742 15 1 0 -3.340258 0.784572 1.510733 16 1 0 -2.012649 -0.139551 0.702372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381205 0.000000 3 C 2.412065 1.381532 0.000000 4 C 3.224024 2.801530 2.137049 0.000000 5 C 2.802462 2.779920 2.801874 1.381592 0.000000 6 C 2.139308 2.802803 3.222639 2.412071 1.381147 7 H 1.073949 2.127466 3.375783 4.103882 3.406467 8 H 2.106924 1.076425 2.107339 3.339286 3.145723 9 H 3.340045 3.145737 3.341289 2.107427 1.076425 10 H 2.418539 3.254212 3.465415 2.708219 2.120035 11 H 2.569781 3.408387 4.104031 3.376014 2.127675 12 H 1.074222 2.120304 2.709098 3.470285 3.255746 13 H 3.376124 2.128134 1.073954 2.570037 3.410023 14 H 2.707150 2.119766 1.074291 2.416014 3.252557 15 H 3.469122 3.254105 2.415503 1.074282 2.120040 16 H 4.105534 3.408090 2.570479 1.073961 2.127923 6 7 8 9 10 6 C 0.000000 7 H 2.570225 0.000000 8 H 3.342019 2.424667 0.000000 9 H 2.106835 3.724393 3.142870 0.000000 10 H 1.074231 2.978473 4.023246 3.047849 0.000000 11 H 1.073943 2.548282 3.729229 2.425171 1.808651 12 H 2.418028 1.808615 3.047911 4.023051 2.194231 13 H 4.105687 4.246858 2.426433 3.731456 4.442299 14 H 3.464232 3.761222 3.047935 4.021965 3.367608 15 H 2.708060 4.444134 4.021764 3.047996 2.562110 16 H 3.375901 4.952328 3.726576 2.425912 3.761840 11 12 13 14 15 11 H 0.000000 12 H 2.975569 0.000000 13 H 4.954814 3.762444 0.000000 14 H 4.439979 2.562084 1.808349 0.000000 15 H 3.761861 3.376687 2.975115 2.190780 0.000000 16 H 4.246856 4.446436 2.551577 2.978031 1.808313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071362 1.204894 -0.177170 2 6 0 1.389957 -0.002128 0.413863 3 6 0 1.066816 -1.207166 -0.179515 4 6 0 -1.070230 -1.205068 -0.176887 5 6 0 -1.389960 0.002240 0.413856 6 6 0 -1.067944 1.207000 -0.179797 7 1 0 1.276375 2.121160 0.344167 8 1 0 1.571420 -0.003327 1.474881 9 1 0 -1.571442 0.003955 1.474870 10 1 0 -1.094302 1.280853 -1.251162 11 1 0 -1.271897 2.125295 0.338364 12 1 0 1.099926 1.281999 -1.248241 13 1 0 1.273549 -2.125691 0.337157 14 1 0 1.092578 -1.280073 -1.251020 15 1 0 -1.098200 -1.281252 -1.248099 16 1 0 -1.278018 -2.121554 0.342987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370704 3.7607089 2.3814607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8715270834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000000 0.000375 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602798580 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083110 0.000059551 -0.000404110 2 6 -0.000257303 0.000156043 -0.000189605 3 6 0.000046704 -0.000291224 0.000146664 4 6 -0.000059855 -0.000329601 0.000040264 5 6 0.000128698 0.000268309 0.000185913 6 6 0.000375297 0.000199747 0.000046704 7 1 -0.000166207 0.000017301 -0.000035384 8 1 0.000185816 0.000039634 0.000212488 9 1 -0.000211130 -0.000086286 -0.000172600 10 1 -0.000132883 -0.000070334 -0.000108740 11 1 0.000029396 0.000058627 0.000123325 12 1 0.000136630 -0.000011690 0.000153975 13 1 0.000002249 -0.000013875 -0.000003212 14 1 0.000017474 0.000003579 0.000004391 15 1 -0.000017141 0.000017604 -0.000034863 16 1 0.000005364 -0.000017384 0.000034791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404110 RMS 0.000152838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306421 RMS 0.000081577 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16678 0.00623 0.01422 0.01512 0.02060 Eigenvalues --- 0.02144 0.04136 0.04505 0.05316 0.06063 Eigenvalues --- 0.06290 0.06467 0.06583 0.06654 0.07221 Eigenvalues --- 0.07642 0.07875 0.08148 0.08287 0.08702 Eigenvalues --- 0.09596 0.09955 0.12857 0.14987 0.14991 Eigenvalues --- 0.15929 0.19263 0.24339 0.36026 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36097 Eigenvalues --- 0.36231 0.36368 0.37119 0.39342 0.39853 Eigenvalues --- 0.41578 0.496931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63680 -0.52249 -0.18062 -0.18026 0.17136 R1 D17 A16 D20 A10 1 0.17096 0.10456 -0.10150 0.10124 -0.10052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.17096 -0.00032 -0.16678 2 R2 -0.57986 -0.52249 0.00003 0.00623 3 R3 0.00417 -0.00202 0.00000 0.01422 4 R4 0.00345 -0.00085 0.00012 0.01512 5 R5 -0.06459 -0.18026 0.00000 0.02060 6 R6 0.00000 0.02162 0.00010 0.02144 7 R7 0.57909 0.63680 0.00000 0.04136 8 R8 -0.00418 -0.00504 0.00014 0.04505 9 R9 -0.00347 -0.00448 0.00001 0.05316 10 R10 -0.06463 -0.18062 0.00018 0.06063 11 R11 -0.00347 -0.00442 0.00000 0.06290 12 R12 -0.00418 -0.00508 0.00000 0.06467 13 R13 0.06450 0.17136 -0.00002 0.06583 14 R14 0.00000 0.02161 0.00001 0.06654 15 R15 0.00346 -0.00091 0.00006 0.07221 16 R16 0.00417 -0.00198 -0.00011 0.07642 17 A1 0.10851 0.09460 0.00000 0.07875 18 A2 -0.04594 -0.04470 -0.00007 0.08148 19 A3 -0.02057 -0.01514 0.00000 0.08287 20 A4 0.04615 -0.02980 0.00000 0.08702 21 A5 0.00856 0.06215 0.00003 0.09596 22 A6 -0.01830 -0.00441 -0.00003 0.09955 23 A7 -0.00023 -0.04627 0.00023 0.12857 24 A8 -0.00985 0.02056 -0.00001 0.14987 25 A9 0.00999 0.02298 -0.00001 0.14991 26 A10 -0.10791 -0.10052 0.00000 0.15929 27 A11 0.04631 0.04460 0.00000 0.19263 28 A12 0.02061 0.01915 0.00036 0.24339 29 A13 -0.04619 -0.02654 -0.00001 0.36026 30 A14 -0.00925 -0.02429 0.00000 0.36030 31 A15 0.01843 0.01482 0.00000 0.36030 32 A16 -0.10792 -0.10150 -0.00001 0.36056 33 A17 -0.00922 -0.02244 0.00000 0.36059 34 A18 -0.04618 -0.02830 0.00000 0.36059 35 A19 0.02069 0.01793 0.00001 0.36097 36 A20 0.04626 0.04610 0.00001 0.36231 37 A21 0.01842 0.01503 0.00000 0.36368 38 A22 0.00010 -0.04599 -0.00015 0.37119 39 A23 0.00982 0.02267 0.00000 0.39342 40 A24 -0.01002 0.02059 0.00014 0.39853 41 A25 0.10850 0.09564 0.00000 0.41578 42 A26 0.00860 0.06037 0.00040 0.49693 43 A27 0.04616 -0.02809 0.000001000.00000 44 A28 -0.02049 -0.01383 0.000001000.00000 45 A29 -0.04599 -0.04627 0.000001000.00000 46 A30 -0.01831 -0.00460 0.000001000.00000 47 D1 0.05404 0.08567 0.000001000.00000 48 D2 0.05229 0.08849 0.000001000.00000 49 D3 0.16572 0.09366 0.000001000.00000 50 D4 0.16396 0.09648 0.000001000.00000 51 D5 -0.01423 -0.03983 0.000001000.00000 52 D6 -0.01599 -0.03701 0.000001000.00000 53 D7 0.00013 -0.00911 0.000001000.00000 54 D8 0.00070 -0.02836 0.000001000.00000 55 D9 0.01194 -0.03394 0.000001000.00000 56 D10 -0.01183 0.01509 0.000001000.00000 57 D11 -0.01126 -0.00416 0.000001000.00000 58 D12 -0.00002 -0.00974 0.000001000.00000 59 D13 -0.00057 0.00909 0.000001000.00000 60 D14 0.00000 -0.01016 0.000001000.00000 61 D15 0.01124 -0.01574 0.000001000.00000 62 D16 0.05521 0.02209 0.000001000.00000 63 D17 0.16655 0.10456 0.000001000.00000 64 D18 -0.01331 -0.06038 0.000001000.00000 65 D19 0.05295 0.01877 0.000001000.00000 66 D20 0.16429 0.10124 0.000001000.00000 67 D21 -0.01557 -0.06369 0.000001000.00000 68 D22 -0.00013 -0.00940 0.000001000.00000 69 D23 0.00066 -0.01426 0.000001000.00000 70 D24 0.01185 -0.00743 0.000001000.00000 71 D25 -0.01195 -0.01181 0.000001000.00000 72 D26 -0.01117 -0.01667 0.000001000.00000 73 D27 0.00003 -0.00984 0.000001000.00000 74 D28 -0.00078 -0.00541 0.000001000.00000 75 D29 0.00000 -0.01027 0.000001000.00000 76 D30 0.01119 -0.00343 0.000001000.00000 77 D31 -0.05522 -0.01327 0.000001000.00000 78 D32 -0.05288 -0.00999 0.000001000.00000 79 D33 0.01327 0.06803 0.000001000.00000 80 D34 0.01561 0.07132 0.000001000.00000 81 D35 -0.16654 -0.09787 0.000001000.00000 82 D36 -0.16420 -0.09458 0.000001000.00000 83 D37 -0.05404 -0.07694 0.000001000.00000 84 D38 0.01426 0.04744 0.000001000.00000 85 D39 -0.16574 -0.08709 0.000001000.00000 86 D40 -0.05236 -0.07981 0.000001000.00000 87 D41 0.01594 0.04458 0.000001000.00000 88 D42 -0.16406 -0.08995 0.000001000.00000 RFO step: Lambda0=5.984667348D-07 Lambda=-4.22556753D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088976 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61010 0.00007 0.00000 0.00029 0.00029 2.61039 R2 4.04271 0.00025 0.00000 0.00288 0.00288 4.04558 R3 2.02947 0.00001 0.00000 -0.00004 -0.00004 2.02943 R4 2.02999 0.00000 0.00000 -0.00004 -0.00004 2.02994 R5 2.61072 0.00030 0.00000 0.00012 0.00012 2.61084 R6 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R7 4.03844 -0.00008 0.00000 0.00371 0.00371 4.04215 R8 2.02948 0.00001 0.00000 -0.00004 -0.00004 2.02944 R9 2.03012 -0.00001 0.00000 -0.00005 -0.00005 2.03007 R10 2.61083 0.00031 0.00000 0.00015 0.00015 2.61098 R11 2.03010 -0.00001 0.00000 -0.00006 -0.00006 2.03004 R12 2.02949 0.00002 0.00000 -0.00004 -0.00004 2.02946 R13 2.60999 0.00006 0.00000 0.00026 0.00026 2.61024 R14 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R15 2.03000 0.00000 0.00000 -0.00003 -0.00003 2.02997 R16 2.02946 0.00001 0.00000 -0.00005 -0.00005 2.02941 A1 1.80498 -0.00006 0.00000 -0.00063 -0.00063 1.80435 A2 2.08728 0.00003 0.00000 0.00044 0.00044 2.08772 A3 2.07516 0.00000 0.00000 0.00018 0.00018 2.07534 A4 1.76262 0.00009 0.00000 0.00000 0.00000 1.76263 A5 1.59610 -0.00009 0.00000 -0.00111 -0.00111 1.59499 A6 2.00171 -0.00001 0.00000 0.00025 0.00025 2.00196 A7 2.12293 0.00020 0.00000 0.00021 0.00021 2.12314 A8 2.05064 -0.00010 0.00000 -0.00008 -0.00008 2.05056 A9 2.05084 -0.00011 0.00000 -0.00022 -0.00022 2.05062 A10 1.80546 -0.00002 0.00000 -0.00086 -0.00086 1.80460 A11 2.08789 0.00002 0.00000 0.00051 0.00050 2.08839 A12 2.07371 -0.00001 0.00000 0.00035 0.00035 2.07406 A13 1.76475 0.00000 0.00000 -0.00120 -0.00120 1.76355 A14 1.59607 0.00001 0.00000 -0.00048 -0.00048 1.59559 A15 2.00114 0.00000 0.00000 0.00046 0.00046 2.00160 A16 1.80576 -0.00002 0.00000 -0.00079 -0.00079 1.80497 A17 1.59554 0.00000 0.00000 -0.00064 -0.00064 1.59490 A18 1.76525 0.00001 0.00000 -0.00103 -0.00103 1.76423 A19 2.07408 0.00000 0.00000 0.00047 0.00047 2.07455 A20 2.08744 0.00001 0.00000 0.00036 0.00036 2.08780 A21 2.00108 0.00000 0.00000 0.00044 0.00044 2.00152 A22 2.12294 0.00020 0.00000 0.00021 0.00021 2.12315 A23 2.05090 -0.00012 0.00000 -0.00023 -0.00023 2.05066 A24 2.05058 -0.00009 0.00000 -0.00007 -0.00007 2.05051 A25 1.80469 -0.00006 0.00000 -0.00071 -0.00071 1.80398 A26 1.59663 -0.00008 0.00000 -0.00094 -0.00094 1.59569 A27 1.76212 0.00009 0.00000 -0.00017 -0.00017 1.76195 A28 2.07479 0.00000 0.00000 0.00007 0.00007 2.07486 A29 2.08772 0.00003 0.00000 0.00058 0.00058 2.08829 A30 2.00177 -0.00001 0.00000 0.00027 0.00027 2.00203 D1 1.12742 -0.00003 0.00000 0.00122 0.00122 1.12863 D2 -1.64349 0.00004 0.00000 0.00154 0.00154 -1.64194 D3 3.06743 0.00006 0.00000 0.00098 0.00098 3.06841 D4 0.29653 0.00012 0.00000 0.00131 0.00131 0.29784 D5 -0.60548 0.00011 0.00000 0.00285 0.00285 -0.60262 D6 2.90681 0.00018 0.00000 0.00318 0.00318 2.90999 D7 0.00281 -0.00001 0.00000 0.00058 0.00058 0.00339 D8 -2.09478 0.00002 0.00000 0.00091 0.00091 -2.09388 D9 2.17238 0.00004 0.00000 0.00087 0.00087 2.17324 D10 -2.16660 -0.00006 0.00000 0.00035 0.00035 -2.16625 D11 2.01899 -0.00002 0.00000 0.00067 0.00067 2.01966 D12 0.00297 -0.00001 0.00000 0.00063 0.00063 0.00360 D13 2.10068 -0.00004 0.00000 0.00035 0.00035 2.10102 D14 0.00309 -0.00001 0.00000 0.00067 0.00067 0.00375 D15 -2.01294 0.00001 0.00000 0.00063 0.00063 -2.01231 D16 -1.13047 0.00002 0.00000 -0.00168 -0.00168 -1.13215 D17 -3.07376 0.00003 0.00000 0.00018 0.00018 -3.07358 D18 0.60220 0.00001 0.00000 -0.00265 -0.00265 0.59954 D19 1.64039 -0.00005 0.00000 -0.00198 -0.00198 1.63841 D20 -0.30290 -0.00004 0.00000 -0.00012 -0.00012 -0.30302 D21 -2.91013 -0.00005 0.00000 -0.00295 -0.00295 -2.91308 D22 0.00283 -0.00001 0.00000 0.00058 0.00058 0.00341 D23 2.09954 -0.00002 0.00000 0.00075 0.00075 2.10029 D24 -2.16819 -0.00001 0.00000 0.00093 0.00093 -2.16726 D25 2.17400 0.00000 0.00000 0.00028 0.00028 2.17429 D26 -2.01247 -0.00001 0.00000 0.00046 0.00046 -2.01201 D27 0.00299 -0.00001 0.00000 0.00063 0.00064 0.00362 D28 -2.09361 0.00000 0.00000 0.00050 0.00050 -2.09311 D29 0.00311 -0.00001 0.00000 0.00067 0.00067 0.00378 D30 2.01856 -0.00001 0.00000 0.00085 0.00085 2.01941 D31 1.12779 -0.00001 0.00000 0.00114 0.00114 1.12893 D32 -1.64307 0.00005 0.00000 0.00144 0.00144 -1.64163 D33 -0.60454 0.00000 0.00000 0.00222 0.00222 -0.60233 D34 2.90778 0.00006 0.00000 0.00252 0.00252 2.91030 D35 3.07170 -0.00001 0.00000 -0.00052 -0.00052 3.07118 D36 0.30084 0.00005 0.00000 -0.00022 -0.00022 0.30062 D37 -1.13007 0.00004 0.00000 -0.00176 -0.00176 -1.13183 D38 0.60316 -0.00010 0.00000 -0.00328 -0.00328 0.59988 D39 -3.06946 -0.00004 0.00000 -0.00132 -0.00132 -3.07077 D40 1.64086 -0.00003 0.00000 -0.00209 -0.00209 1.63876 D41 -2.90910 -0.00017 0.00000 -0.00362 -0.00362 -2.91272 D42 -0.29853 -0.00011 0.00000 -0.00165 -0.00165 -0.30018 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003817 0.001800 NO RMS Displacement 0.000890 0.001200 YES Predicted change in Energy=-1.813397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.325518 2.629781 -1.257787 2 6 0 -4.021436 1.332947 -1.623725 3 6 0 -4.108370 0.286914 -0.725358 4 6 0 -2.607651 0.753784 0.725589 5 6 0 -2.074316 1.941963 0.264279 6 6 0 -2.828019 3.097639 0.198838 7 1 0 -4.182166 3.427531 -1.962320 8 1 0 -3.395699 1.194478 -2.488603 9 1 0 -1.197413 1.884856 -0.357426 10 1 0 -3.575435 3.272857 0.950239 11 1 0 -2.401198 3.986948 -0.225726 12 1 0 -5.109976 2.797359 -0.543332 13 1 0 -3.804503 -0.698306 -1.025920 14 1 0 -4.877896 0.310017 0.023870 15 1 0 -3.339769 0.784391 1.511134 16 1 0 -2.012485 -0.139842 0.701890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381360 0.000000 3 C 2.412397 1.381595 0.000000 4 C 3.225556 2.802409 2.139012 0.000000 5 C 2.803157 2.779701 2.802846 1.381674 0.000000 6 C 2.140830 2.803591 3.223913 2.412402 1.381282 7 H 1.073928 2.127855 3.376241 4.105226 3.407006 8 H 2.107028 1.076446 2.107275 3.338602 3.143748 9 H 3.339252 3.143759 3.341027 2.107371 1.076446 10 H 2.418998 3.253837 3.465184 2.707915 2.120184 11 H 2.571003 3.409295 4.105401 3.376533 2.128126 12 H 1.074199 2.120535 2.709000 3.471022 3.255637 13 H 3.376593 2.128477 1.073932 2.570760 3.410159 14 H 2.707226 2.120018 1.074265 2.417303 3.252861 15 H 3.470460 3.254677 2.416635 1.074250 2.120375 16 H 4.106247 3.407855 2.571359 1.073942 2.128201 6 7 8 9 10 6 C 0.000000 7 H 2.571604 0.000000 8 H 3.341650 2.425290 0.000000 9 H 2.106929 3.723477 3.138630 0.000000 10 H 1.074214 2.979102 4.022139 3.048200 0.000000 11 H 1.073918 2.549618 3.729281 2.425951 1.808771 12 H 2.418329 1.808722 3.048287 4.021862 2.193552 13 H 4.106428 4.247588 2.426766 3.730486 4.441600 14 H 3.464600 3.761368 3.048229 4.021375 3.366450 15 H 2.708344 4.445302 4.021094 3.048315 2.561758 16 H 3.376306 4.952947 3.724639 2.426086 3.761782 11 12 13 14 15 11 H 0.000000 12 H 2.975478 0.000000 13 H 4.955923 3.762555 0.000000 14 H 4.440288 2.561729 1.808575 0.000000 15 H 3.762176 3.377352 2.975064 2.191534 0.000000 16 H 4.247583 4.446592 2.551183 2.978701 1.808525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072420 1.204909 -0.176982 2 6 0 1.389847 -0.002540 0.414171 3 6 0 1.067499 -1.207481 -0.179979 4 6 0 -1.071509 -1.205025 -0.176804 5 6 0 -1.389849 0.002633 0.414164 6 6 0 -1.068406 1.207373 -0.180154 7 1 0 1.277454 2.121194 0.344271 8 1 0 1.569299 -0.004144 1.475552 9 1 0 -1.569319 0.004500 1.475542 10 1 0 -1.093468 1.280362 -1.251592 11 1 0 -1.272150 2.126110 0.337255 12 1 0 1.100081 1.281859 -1.248064 13 1 0 1.272937 -2.126384 0.336492 14 1 0 1.092458 -1.279856 -1.251512 15 1 0 -1.099072 -1.281388 -1.247982 16 1 0 -1.278232 -2.121465 0.343538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355672 3.7583441 2.3803975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8321501767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000116 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602800860 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096968 -0.000085031 -0.000276112 2 6 -0.000300553 0.000150751 -0.000016142 3 6 0.000203520 -0.000071444 0.000115599 4 6 -0.000089368 -0.000167048 -0.000178047 5 6 -0.000034387 0.000213070 0.000244701 6 6 0.000295560 -0.000021920 -0.000071668 7 1 -0.000138097 0.000002874 -0.000038920 8 1 0.000086416 0.000033197 0.000166606 9 1 -0.000167543 -0.000046315 -0.000079894 10 1 -0.000055389 -0.000035539 -0.000039558 11 1 0.000044127 0.000034386 0.000098607 12 1 0.000060079 -0.000032465 0.000077487 13 1 -0.000030224 -0.000003436 -0.000036663 14 1 -0.000018637 -0.000012422 -0.000031465 15 1 0.000019976 0.000033267 0.000001784 16 1 0.000027554 0.000008075 0.000063686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300553 RMS 0.000117809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166290 RMS 0.000056162 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16349 0.00708 0.01424 0.01590 0.02061 Eigenvalues --- 0.02250 0.03578 0.04133 0.05312 0.05683 Eigenvalues --- 0.06293 0.06464 0.06601 0.06650 0.07233 Eigenvalues --- 0.07649 0.07876 0.08169 0.08287 0.08701 Eigenvalues --- 0.09585 0.09957 0.12914 0.14986 0.14992 Eigenvalues --- 0.15917 0.19258 0.24245 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36098 Eigenvalues --- 0.36233 0.36368 0.37099 0.39343 0.39828 Eigenvalues --- 0.41578 0.502071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61263 -0.55077 -0.17970 -0.17888 0.17385 R1 A25 A1 D17 D38 1 0.17298 0.10330 0.10103 0.09789 0.09594 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17298 -0.00029 -0.16349 2 R2 -0.57973 -0.55077 0.00002 0.00708 3 R3 0.00417 -0.00105 0.00000 0.01424 4 R4 0.00346 0.00004 0.00006 0.01590 5 R5 -0.06458 -0.17888 0.00000 0.02061 6 R6 0.00000 0.02071 0.00005 0.02250 7 R7 0.57917 0.61263 0.00013 0.03578 8 R8 -0.00418 -0.00420 0.00000 0.04133 9 R9 -0.00347 -0.00397 0.00001 0.05312 10 R10 -0.06463 -0.17970 -0.00009 0.05683 11 R11 -0.00347 -0.00384 0.00000 0.06293 12 R12 -0.00418 -0.00429 0.00000 0.06464 13 R13 0.06451 0.17385 -0.00003 0.06601 14 R14 0.00000 0.02070 0.00000 0.06650 15 R15 0.00346 -0.00009 0.00001 0.07233 16 R16 0.00417 -0.00096 -0.00002 0.07649 17 A1 0.10841 0.10103 0.00000 0.07876 18 A2 -0.04585 -0.05344 0.00000 0.08169 19 A3 -0.02044 -0.01326 0.00000 0.08287 20 A4 0.04611 -0.03686 0.00000 0.08701 21 A5 0.00865 0.08309 -0.00001 0.09585 22 A6 -0.01821 -0.00706 -0.00004 0.09957 23 A7 -0.00024 -0.04251 0.00016 0.12914 24 A8 -0.00984 0.01651 -0.00001 0.14986 25 A9 0.01002 0.02212 -0.00001 0.14992 26 A10 -0.10798 -0.09363 0.00000 0.15917 27 A11 0.04611 0.04010 0.00000 0.19258 28 A12 0.02045 0.01415 0.00031 0.24245 29 A13 -0.04615 -0.00639 -0.00001 0.36025 30 A14 -0.00915 -0.02384 0.00000 0.36030 31 A15 0.01831 0.00963 0.00000 0.36030 32 A16 -0.10798 -0.09582 0.00000 0.36056 33 A17 -0.00912 -0.01973 0.00000 0.36059 34 A18 -0.04614 -0.01042 0.00000 0.36059 35 A19 0.02054 0.01136 0.00001 0.36098 36 A20 0.04606 0.04349 0.00000 0.36233 37 A21 0.01831 0.01013 0.00000 0.36368 38 A22 0.00015 -0.04219 -0.00017 0.37099 39 A23 0.00982 0.02164 0.00000 0.39343 40 A24 -0.01004 0.01668 0.00009 0.39828 41 A25 0.10840 0.10330 0.00000 0.41578 42 A26 0.00868 0.07904 -0.00005 0.50207 43 A27 0.04611 -0.03290 0.000001000.00000 44 A28 -0.02034 -0.01037 0.000001000.00000 45 A29 -0.04590 -0.05688 0.000001000.00000 46 A30 -0.01821 -0.00752 0.000001000.00000 47 D1 0.05423 0.07456 0.000001000.00000 48 D2 0.05239 0.08111 0.000001000.00000 49 D3 0.16589 0.07418 0.000001000.00000 50 D4 0.16405 0.08073 0.000001000.00000 51 D5 -0.01412 -0.08027 0.000001000.00000 52 D6 -0.01596 -0.07372 0.000001000.00000 53 D7 0.00016 -0.01923 0.000001000.00000 54 D8 0.00074 -0.04852 0.000001000.00000 55 D9 0.01193 -0.05474 0.000001000.00000 56 D10 -0.01179 0.01501 0.000001000.00000 57 D11 -0.01121 -0.01428 0.000001000.00000 58 D12 -0.00003 -0.02051 0.000001000.00000 59 D13 -0.00058 0.00781 0.000001000.00000 60 D14 0.00000 -0.02148 0.000001000.00000 61 D15 0.01119 -0.02770 0.000001000.00000 62 D16 0.05506 0.04318 0.000001000.00000 63 D17 0.16650 0.09789 0.000001000.00000 64 D18 -0.01346 -0.03632 0.000001000.00000 65 D19 0.05288 0.03550 0.000001000.00000 66 D20 0.16432 0.09020 0.000001000.00000 67 D21 -0.01564 -0.04400 0.000001000.00000 68 D22 -0.00016 -0.01960 0.000001000.00000 69 D23 0.00063 -0.02944 0.000001000.00000 70 D24 0.01179 -0.02481 0.000001000.00000 71 D25 -0.01191 -0.01548 0.000001000.00000 72 D26 -0.01113 -0.02532 0.000001000.00000 73 D27 0.00003 -0.02068 0.000001000.00000 74 D28 -0.00078 -0.01181 0.000001000.00000 75 D29 0.00000 -0.02164 0.000001000.00000 76 D30 0.01116 -0.01701 0.000001000.00000 77 D31 -0.05508 -0.02480 0.000001000.00000 78 D32 -0.05282 -0.01720 0.000001000.00000 79 D33 0.01342 0.05210 0.000001000.00000 80 D34 0.01569 0.05970 0.000001000.00000 81 D35 -0.16649 -0.08439 0.000001000.00000 82 D36 -0.16422 -0.07679 0.000001000.00000 83 D37 -0.05421 -0.05630 0.000001000.00000 84 D38 0.01415 0.09594 0.000001000.00000 85 D39 -0.16591 -0.06088 0.000001000.00000 86 D40 -0.05245 -0.06290 0.000001000.00000 87 D41 0.01591 0.08934 0.000001000.00000 88 D42 -0.16415 -0.06747 0.000001000.00000 RFO step: Lambda0=5.046801055D-07 Lambda=-1.71282762D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055146 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 -0.00014 0.00000 0.00007 0.00007 2.61046 R2 4.04558 0.00016 0.00000 -0.00055 -0.00055 4.04503 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.02994 0.00000 0.00000 0.00002 0.00002 2.02996 R5 2.61084 0.00006 0.00000 -0.00031 -0.00031 2.61053 R6 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03407 R7 4.04215 -0.00010 0.00000 0.00163 0.00163 4.04378 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02942 R9 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R10 2.61098 0.00006 0.00000 -0.00030 -0.00030 2.61069 R11 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.02999 R12 2.02946 0.00001 0.00000 -0.00001 -0.00001 2.02945 R13 2.61024 -0.00014 0.00000 0.00006 0.00006 2.61030 R14 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R15 2.02997 0.00001 0.00000 0.00003 0.00003 2.03000 R16 2.02941 0.00001 0.00000 0.00000 0.00000 2.02941 A1 1.80435 -0.00004 0.00000 0.00000 0.00000 1.80434 A2 2.08772 0.00001 0.00000 0.00015 0.00015 2.08787 A3 2.07534 -0.00001 0.00000 -0.00036 -0.00036 2.07498 A4 1.76263 0.00009 0.00000 0.00087 0.00087 1.76350 A5 1.59499 -0.00004 0.00000 -0.00031 -0.00031 1.59468 A6 2.00196 0.00000 0.00000 -0.00010 -0.00010 2.00186 A7 2.12314 0.00017 0.00000 0.00039 0.00039 2.12353 A8 2.05056 -0.00009 0.00000 -0.00032 -0.00032 2.05024 A9 2.05062 -0.00009 0.00000 -0.00040 -0.00040 2.05022 A10 1.80460 -0.00001 0.00000 -0.00042 -0.00042 1.80417 A11 2.08839 -0.00001 0.00000 0.00016 0.00016 2.08855 A12 2.07406 -0.00002 0.00000 0.00013 0.00013 2.07419 A13 1.76355 0.00003 0.00000 -0.00044 -0.00044 1.76311 A14 1.59559 0.00002 0.00000 -0.00011 -0.00011 1.59548 A15 2.00160 0.00000 0.00000 0.00022 0.00022 2.00182 A16 1.80497 -0.00001 0.00000 -0.00040 -0.00040 1.80457 A17 1.59490 0.00002 0.00000 -0.00021 -0.00021 1.59469 A18 1.76423 0.00004 0.00000 -0.00030 -0.00030 1.76393 A19 2.07455 -0.00002 0.00000 0.00018 0.00018 2.07473 A20 2.08780 -0.00001 0.00000 0.00009 0.00009 2.08789 A21 2.00152 0.00000 0.00000 0.00021 0.00020 2.00173 A22 2.12315 0.00017 0.00000 0.00038 0.00038 2.12353 A23 2.05066 -0.00009 0.00000 -0.00044 -0.00044 2.05023 A24 2.05051 -0.00008 0.00000 -0.00028 -0.00028 2.05023 A25 1.80398 -0.00004 0.00000 -0.00003 -0.00003 1.80395 A26 1.59569 -0.00004 0.00000 -0.00021 -0.00021 1.59548 A27 1.76195 0.00009 0.00000 0.00074 0.00074 1.76268 A28 2.07486 -0.00001 0.00000 -0.00041 -0.00041 2.07445 A29 2.08829 0.00001 0.00000 0.00022 0.00022 2.08852 A30 2.00203 0.00000 0.00000 -0.00009 -0.00009 2.00195 D1 1.12863 -0.00004 0.00000 0.00027 0.00027 1.12890 D2 -1.64194 0.00001 0.00000 0.00136 0.00136 -1.64058 D3 3.06841 0.00005 0.00000 0.00142 0.00142 3.06983 D4 0.29784 0.00010 0.00000 0.00252 0.00252 0.30036 D5 -0.60262 0.00004 0.00000 0.00076 0.00076 -0.60187 D6 2.90999 0.00009 0.00000 0.00185 0.00185 2.91184 D7 0.00339 -0.00001 0.00000 0.00014 0.00014 0.00354 D8 -2.09388 0.00002 0.00000 0.00064 0.00064 -2.09324 D9 2.17324 0.00003 0.00000 0.00069 0.00069 2.17393 D10 -2.16625 -0.00005 0.00000 -0.00039 -0.00039 -2.16664 D11 2.01966 -0.00001 0.00000 0.00011 0.00011 2.01977 D12 0.00360 -0.00001 0.00000 0.00016 0.00016 0.00375 D13 2.10102 -0.00004 0.00000 -0.00032 -0.00032 2.10070 D14 0.00375 -0.00001 0.00000 0.00017 0.00017 0.00393 D15 -2.01231 -0.00001 0.00000 0.00022 0.00022 -2.01209 D16 -1.13215 0.00003 0.00000 -0.00019 -0.00019 -1.13235 D17 -3.07358 0.00000 0.00000 0.00057 0.00057 -3.07301 D18 0.59954 0.00005 0.00000 -0.00053 -0.00053 0.59901 D19 1.63841 -0.00002 0.00000 -0.00128 -0.00128 1.63713 D20 -0.30302 -0.00005 0.00000 -0.00051 -0.00051 -0.30353 D21 -2.91308 0.00000 0.00000 -0.00161 -0.00161 -2.91469 D22 0.00341 -0.00001 0.00000 0.00014 0.00014 0.00355 D23 2.10029 -0.00002 0.00000 0.00020 0.00020 2.10049 D24 -2.16726 -0.00001 0.00000 0.00032 0.00032 -2.16693 D25 2.17429 -0.00001 0.00000 -0.00004 -0.00004 2.17425 D26 -2.01201 -0.00002 0.00000 0.00002 0.00002 -2.01199 D27 0.00362 -0.00001 0.00000 0.00015 0.00015 0.00377 D28 -2.09311 0.00000 0.00000 0.00011 0.00011 -2.09300 D29 0.00378 -0.00001 0.00000 0.00017 0.00017 0.00395 D30 2.01941 0.00000 0.00000 0.00029 0.00029 2.01971 D31 1.12893 -0.00002 0.00000 0.00007 0.00007 1.12900 D32 -1.64163 0.00003 0.00000 0.00115 0.00115 -1.64048 D33 -0.60233 -0.00004 0.00000 0.00050 0.00050 -0.60183 D34 2.91030 0.00002 0.00000 0.00158 0.00158 2.91188 D35 3.07118 0.00001 0.00000 -0.00054 -0.00054 3.07064 D36 0.30062 0.00007 0.00000 0.00054 0.00054 0.30116 D37 -1.13183 0.00005 0.00000 -0.00040 -0.00040 -1.13223 D38 0.59988 -0.00003 0.00000 -0.00080 -0.00080 0.59907 D39 -3.07077 -0.00004 0.00000 -0.00140 -0.00140 -3.07218 D40 1.63876 0.00000 0.00000 -0.00151 -0.00151 1.63725 D41 -2.91272 -0.00008 0.00000 -0.00191 -0.00191 -2.91463 D42 -0.30018 -0.00009 0.00000 -0.00251 -0.00251 -0.30270 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.002205 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-6.040714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.325266 2.629960 -1.257884 2 6 0 -4.021395 1.332957 -1.623537 3 6 0 -4.108790 0.286856 -0.725545 4 6 0 -2.607371 0.753867 0.725906 5 6 0 -2.074499 1.941935 0.264243 6 6 0 -2.828061 3.097729 0.198645 7 1 0 -4.182720 3.427516 -1.962809 8 1 0 -3.394532 1.194572 -2.487539 9 1 0 -1.198448 1.884370 -0.358515 10 1 0 -3.575682 3.272543 0.949958 11 1 0 -2.400979 3.987319 -0.225068 12 1 0 -5.109542 2.797437 -0.543190 13 1 0 -3.804541 -0.698299 -1.025906 14 1 0 -4.878184 0.310041 0.023782 15 1 0 -3.339564 0.784305 1.511348 16 1 0 -2.012275 -0.139790 0.701749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381396 0.000000 3 C 2.412546 1.381432 0.000000 4 C 3.225881 2.802622 2.139875 0.000000 5 C 2.802891 2.779382 2.803088 1.381517 0.000000 6 C 2.140538 2.803357 3.224189 2.412550 1.381311 7 H 1.073934 2.127982 3.376393 4.106009 3.407536 8 H 2.106811 1.076386 2.106830 3.337674 3.142187 9 H 3.337927 3.142191 3.340187 2.106910 1.076386 10 H 2.418544 3.253234 3.464945 2.707685 2.119971 11 H 2.571384 3.409854 4.106157 3.376709 2.128289 12 H 1.074210 2.120358 2.708833 3.470972 3.255045 13 H 3.376725 2.128424 1.073925 2.571156 3.410038 14 H 2.707473 2.119930 1.074242 2.417964 3.252929 15 H 3.470835 3.254753 2.417200 1.074223 2.120323 16 H 4.106288 3.407712 2.571880 1.073939 2.128112 6 7 8 9 10 6 C 0.000000 7 H 2.572108 0.000000 8 H 3.340430 2.425411 0.000000 9 H 2.106729 3.723028 3.135498 0.000000 10 H 1.074229 2.979383 4.020841 3.048011 0.000000 11 H 1.073920 2.551024 3.728989 2.426167 1.808734 12 H 2.417778 1.808678 3.048103 4.020504 2.192702 13 H 4.106442 4.247723 2.426404 3.729251 4.441171 14 H 3.464792 3.761498 3.048008 4.020587 3.366116 15 H 2.708645 4.446037 4.020253 3.048100 2.561687 16 H 3.376411 4.953420 3.723267 2.425634 3.761632 11 12 13 14 15 11 H 0.000000 12 H 2.975456 0.000000 13 H 4.956445 3.762474 0.000000 14 H 4.440816 2.561664 1.808674 0.000000 15 H 3.762364 3.377373 2.975227 2.192061 0.000000 16 H 4.247719 4.446374 2.551263 2.979165 1.808618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072361 1.204961 -0.176811 2 6 0 1.389688 -0.002687 0.414075 3 6 0 1.067842 -1.207579 -0.180066 4 6 0 -1.072029 -1.204998 -0.176761 5 6 0 -1.389689 0.002727 0.414071 6 6 0 -1.068173 1.207547 -0.180115 7 1 0 1.278337 2.121228 0.344113 8 1 0 1.567738 -0.004456 1.475631 9 1 0 -1.567747 0.004528 1.475626 10 1 0 -1.092940 1.280124 -1.251604 11 1 0 -1.272671 2.126392 0.336807 12 1 0 1.099759 1.281684 -1.247927 13 1 0 1.272793 -2.126485 0.336579 14 1 0 1.092618 -1.279968 -1.251580 15 1 0 -1.099439 -1.281552 -1.247901 16 1 0 -1.278454 -2.121318 0.343905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352881 3.7584930 2.3803232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8338337778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000037 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602801691 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080066 -0.000001469 -0.000087330 2 6 -0.000172479 0.000040989 -0.000035012 3 6 0.000130850 -0.000032306 0.000064124 4 6 -0.000048265 -0.000091281 -0.000120682 5 6 0.000020189 0.000074383 0.000155175 6 6 0.000084750 0.000002362 -0.000071250 7 1 -0.000078064 -0.000000500 -0.000017523 8 1 0.000044661 0.000015529 0.000063789 9 1 -0.000065272 -0.000014459 -0.000043473 10 1 -0.000013184 0.000006798 -0.000005459 11 1 0.000034105 0.000007039 0.000048093 12 1 0.000010436 -0.000021531 0.000026494 13 1 -0.000032656 0.000002546 -0.000036981 14 1 -0.000019588 -0.000022841 -0.000012473 15 1 0.000006459 0.000023324 0.000011965 16 1 0.000017993 0.000011417 0.000060543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172479 RMS 0.000059327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074889 RMS 0.000025889 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15801 0.00928 0.01424 0.01594 0.02008 Eigenvalues --- 0.02061 0.03085 0.04131 0.05312 0.05648 Eigenvalues --- 0.06294 0.06464 0.06569 0.06651 0.07284 Eigenvalues --- 0.07652 0.07875 0.08175 0.08286 0.08702 Eigenvalues --- 0.09590 0.09985 0.12675 0.14982 0.14989 Eigenvalues --- 0.15913 0.19259 0.23792 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36101 Eigenvalues --- 0.36240 0.36368 0.37032 0.39343 0.39805 Eigenvalues --- 0.41578 0.507501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62103 -0.53622 -0.18025 -0.17917 0.17315 R1 D41 D38 A25 A1 1 0.17201 0.11536 0.10525 0.10315 0.10003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.17201 -0.00010 -0.15801 2 R2 -0.57955 -0.53622 0.00000 0.00928 3 R3 0.00417 -0.00111 0.00000 0.01424 4 R4 0.00346 0.00031 0.00006 0.01594 5 R5 -0.06456 -0.17917 -0.00004 0.02008 6 R6 0.00000 0.02029 0.00000 0.02061 7 R7 0.57936 0.62103 0.00005 0.03085 8 R8 -0.00418 -0.00433 0.00000 0.04131 9 R9 -0.00347 -0.00376 0.00000 0.05312 10 R10 -0.06461 -0.18025 -0.00004 0.05648 11 R11 -0.00346 -0.00356 0.00000 0.06294 12 R12 -0.00418 -0.00446 0.00000 0.06464 13 R13 0.06454 0.17315 -0.00001 0.06569 14 R14 0.00000 0.02027 0.00000 0.06651 15 R15 0.00346 0.00011 -0.00002 0.07284 16 R16 0.00417 -0.00099 -0.00001 0.07652 17 A1 0.10827 0.10003 0.00000 0.07875 18 A2 -0.04593 -0.05758 0.00000 0.08175 19 A3 -0.02044 -0.00720 0.00000 0.08286 20 A4 0.04611 -0.04736 0.00000 0.08702 21 A5 0.00881 0.08607 -0.00002 0.09590 22 A6 -0.01824 -0.00424 -0.00002 0.09985 23 A7 -0.00022 -0.03737 0.00012 0.12675 24 A8 -0.00982 0.01517 0.00000 0.14982 25 A9 0.01002 0.02372 0.00000 0.14989 26 A10 -0.10813 -0.09265 0.00000 0.15913 27 A11 0.04604 0.03969 0.00000 0.19259 28 A12 0.02038 0.01362 0.00014 0.23792 29 A13 -0.04613 0.00569 0.00000 0.36025 30 A14 -0.00899 -0.03456 0.00000 0.36030 31 A15 0.01826 0.00895 0.00000 0.36030 32 A16 -0.10813 -0.09565 0.00000 0.36056 33 A17 -0.00896 -0.02890 0.00000 0.36059 34 A18 -0.04613 -0.00001 0.00000 0.36059 35 A19 0.02048 0.00983 0.00000 0.36101 36 A20 0.04599 0.04434 0.00001 0.36240 37 A21 0.01827 0.00966 0.00000 0.36368 38 A22 0.00019 -0.03703 -0.00006 0.37032 39 A23 0.00981 0.02331 0.00000 0.39343 40 A24 -0.01003 0.01527 0.00002 0.39805 41 A25 0.10827 0.10315 0.00000 0.41578 42 A26 0.00884 0.08046 0.00002 0.50750 43 A27 0.04612 -0.04174 0.000001000.00000 44 A28 -0.02034 -0.00333 0.000001000.00000 45 A29 -0.04598 -0.06227 0.000001000.00000 46 A30 -0.01824 -0.00492 0.000001000.00000 47 D1 0.05450 0.07377 0.000001000.00000 48 D2 0.05252 0.06368 0.000001000.00000 49 D3 0.16609 0.05767 0.000001000.00000 50 D4 0.16411 0.04758 0.000001000.00000 51 D5 -0.01389 -0.08593 0.000001000.00000 52 D6 -0.01587 -0.09601 0.000001000.00000 53 D7 0.00017 -0.02427 0.000001000.00000 54 D8 0.00078 -0.06122 0.000001000.00000 55 D9 0.01194 -0.06943 0.000001000.00000 56 D10 -0.01181 0.01927 0.000001000.00000 57 D11 -0.01119 -0.01767 0.000001000.00000 58 D12 -0.00003 -0.02588 0.000001000.00000 59 D13 -0.00061 0.00970 0.000001000.00000 60 D14 0.00000 -0.02725 0.000001000.00000 61 D15 0.01116 -0.03546 0.000001000.00000 62 D16 0.05475 0.04801 0.000001000.00000 63 D17 0.16631 0.08717 0.000001000.00000 64 D18 -0.01370 -0.04381 0.000001000.00000 65 D19 0.05271 0.05636 0.000001000.00000 66 D20 0.16427 0.09552 0.000001000.00000 67 D21 -0.01574 -0.03546 0.000001000.00000 68 D22 -0.00017 -0.02462 0.000001000.00000 69 D23 0.00062 -0.03861 0.000001000.00000 70 D24 0.01180 -0.03529 0.000001000.00000 71 D25 -0.01193 -0.01538 0.000001000.00000 72 D26 -0.01114 -0.02937 0.000001000.00000 73 D27 0.00003 -0.02605 0.000001000.00000 74 D28 -0.00079 -0.01338 0.000001000.00000 75 D29 0.00000 -0.02737 0.000001000.00000 76 D30 0.01118 -0.02405 0.000001000.00000 77 D31 -0.05478 -0.02505 0.000001000.00000 78 D32 -0.05266 -0.03352 0.000001000.00000 79 D33 0.01366 0.06316 0.000001000.00000 80 D34 0.01578 0.05468 0.000001000.00000 81 D35 -0.16629 -0.07115 0.000001000.00000 82 D36 -0.16417 -0.07963 0.000001000.00000 83 D37 -0.05447 -0.05082 0.000001000.00000 84 D38 0.01393 0.10525 0.000001000.00000 85 D39 -0.16611 -0.04175 0.000001000.00000 86 D40 -0.05257 -0.04071 0.000001000.00000 87 D41 0.01582 0.11536 0.000001000.00000 88 D42 -0.16421 -0.03164 0.000001000.00000 RFO step: Lambda0=6.910137997D-08 Lambda=-6.32052550D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038003 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 -0.00003 0.00000 0.00013 0.00013 2.61059 R2 4.04503 0.00007 0.00000 -0.00062 -0.00062 4.04441 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02996 0.00001 0.00000 0.00005 0.00005 2.03001 R5 2.61053 0.00004 0.00000 -0.00002 -0.00002 2.61051 R6 2.03407 -0.00003 0.00000 0.00000 0.00000 2.03408 R7 4.04378 -0.00002 0.00000 0.00028 0.00028 4.04406 R8 2.02942 0.00000 0.00000 -0.00001 -0.00001 2.02941 R9 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R10 2.61069 0.00004 0.00000 -0.00003 -0.00003 2.61066 R11 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61030 -0.00003 0.00000 0.00014 0.00014 2.61044 R14 2.03408 -0.00003 0.00000 0.00000 0.00000 2.03408 R15 2.03000 0.00001 0.00000 0.00005 0.00005 2.03005 R16 2.02941 0.00000 0.00000 0.00000 0.00000 2.02942 A1 1.80434 -0.00001 0.00000 0.00011 0.00011 1.80445 A2 2.08787 0.00000 0.00000 0.00007 0.00007 2.08793 A3 2.07498 -0.00001 0.00000 -0.00032 -0.00032 2.07466 A4 1.76350 0.00005 0.00000 0.00069 0.00069 1.76419 A5 1.59468 -0.00001 0.00000 0.00005 0.00005 1.59473 A6 2.00186 0.00000 0.00000 -0.00020 -0.00020 2.00166 A7 2.12353 0.00007 0.00000 0.00013 0.00013 2.12366 A8 2.05024 -0.00004 0.00000 -0.00024 -0.00024 2.05000 A9 2.05022 -0.00004 0.00000 -0.00023 -0.00023 2.04999 A10 1.80417 0.00000 0.00000 -0.00002 -0.00002 1.80415 A11 2.08855 -0.00001 0.00000 -0.00009 -0.00009 2.08847 A12 2.07419 -0.00001 0.00000 0.00010 0.00010 2.07429 A13 1.76311 0.00004 0.00000 0.00004 0.00004 1.76315 A14 1.59548 0.00001 0.00000 -0.00001 -0.00001 1.59547 A15 2.00182 0.00000 0.00000 -0.00001 -0.00001 2.00180 A16 1.80457 0.00000 0.00000 -0.00006 -0.00006 1.80451 A17 1.59469 0.00001 0.00000 0.00001 0.00001 1.59470 A18 1.76393 0.00004 0.00000 0.00005 0.00005 1.76398 A19 2.07473 -0.00001 0.00000 0.00006 0.00006 2.07479 A20 2.08789 -0.00001 0.00000 -0.00005 -0.00005 2.08785 A21 2.00173 0.00000 0.00000 -0.00001 -0.00001 2.00172 A22 2.12353 0.00007 0.00000 0.00013 0.00013 2.12366 A23 2.05023 -0.00004 0.00000 -0.00025 -0.00025 2.04998 A24 2.05023 -0.00004 0.00000 -0.00022 -0.00022 2.05001 A25 1.80395 -0.00001 0.00000 0.00014 0.00014 1.80409 A26 1.59548 -0.00001 0.00000 0.00002 0.00002 1.59550 A27 1.76268 0.00005 0.00000 0.00068 0.00068 1.76337 A28 2.07445 -0.00001 0.00000 -0.00028 -0.00028 2.07416 A29 2.08852 0.00000 0.00000 0.00003 0.00003 2.08855 A30 2.00195 0.00000 0.00000 -0.00020 -0.00020 2.00175 D1 1.12890 -0.00003 0.00000 0.00002 0.00002 1.12892 D2 -1.64058 0.00000 0.00000 0.00111 0.00111 -1.63947 D3 3.06983 0.00003 0.00000 0.00099 0.00099 3.07082 D4 0.30036 0.00005 0.00000 0.00207 0.00207 0.30243 D5 -0.60187 0.00000 0.00000 0.00001 0.00001 -0.60186 D6 2.91184 0.00003 0.00000 0.00109 0.00109 2.91293 D7 0.00354 -0.00001 0.00000 -0.00032 -0.00032 0.00322 D8 -2.09324 0.00000 0.00000 -0.00005 -0.00005 -2.09329 D9 2.17393 0.00000 0.00000 0.00006 0.00006 2.17399 D10 -2.16664 -0.00002 0.00000 -0.00073 -0.00073 -2.16737 D11 2.01977 -0.00001 0.00000 -0.00046 -0.00046 2.01931 D12 0.00375 -0.00001 0.00000 -0.00035 -0.00035 0.00341 D13 2.10070 -0.00002 0.00000 -0.00062 -0.00062 2.10009 D14 0.00393 -0.00001 0.00000 -0.00035 -0.00035 0.00358 D15 -2.01209 -0.00001 0.00000 -0.00024 -0.00024 -2.01232 D16 -1.13235 0.00003 0.00000 0.00036 0.00036 -1.13199 D17 -3.07301 -0.00001 0.00000 0.00036 0.00036 -3.07264 D18 0.59901 0.00004 0.00000 0.00037 0.00037 0.59938 D19 1.63713 0.00000 0.00000 -0.00073 -0.00073 1.63640 D20 -0.30353 -0.00004 0.00000 -0.00073 -0.00073 -0.30425 D21 -2.91469 0.00001 0.00000 -0.00072 -0.00072 -2.91541 D22 0.00355 -0.00001 0.00000 -0.00032 -0.00032 0.00322 D23 2.10049 -0.00002 0.00000 -0.00027 -0.00027 2.10023 D24 -2.16693 -0.00001 0.00000 -0.00027 -0.00027 -2.16720 D25 2.17425 -0.00001 0.00000 -0.00041 -0.00041 2.17384 D26 -2.01199 -0.00001 0.00000 -0.00035 -0.00035 -2.01234 D27 0.00377 -0.00001 0.00000 -0.00036 -0.00036 0.00342 D28 -2.09300 -0.00001 0.00000 -0.00042 -0.00042 -2.09342 D29 0.00395 -0.00001 0.00000 -0.00036 -0.00036 0.00358 D30 2.01971 -0.00001 0.00000 -0.00037 -0.00037 2.01934 D31 1.12900 -0.00002 0.00000 -0.00005 -0.00005 1.12896 D32 -1.64048 0.00001 0.00000 0.00104 0.00104 -1.63944 D33 -0.60183 -0.00003 0.00000 -0.00005 -0.00005 -0.60188 D34 2.91188 0.00000 0.00000 0.00104 0.00104 2.91292 D35 3.07064 0.00002 0.00000 -0.00005 -0.00005 3.07059 D36 0.30116 0.00005 0.00000 0.00104 0.00104 0.30220 D37 -1.13223 0.00003 0.00000 0.00027 0.00027 -1.13196 D38 0.59907 0.00001 0.00000 0.00029 0.00029 0.59936 D39 -3.07218 -0.00002 0.00000 -0.00070 -0.00070 -3.07287 D40 1.63725 0.00001 0.00000 -0.00082 -0.00082 1.63643 D41 -2.91463 -0.00002 0.00000 -0.00080 -0.00080 -2.91544 D42 -0.30270 -0.00005 0.00000 -0.00179 -0.00179 -0.30449 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001521 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-2.814838D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1405 3.2262 1.5529 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5529 3.2262 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3162 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3813 64.1089 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6259 121.8661 112.7372 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8877 121.825 112.8469 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0411 98.0708 111.1991 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3683 108.8541 112.3172 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.698 116.3086 107.7155 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6692 124.8088 124.8099 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4702 119.6776 115.5028 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.469 115.5055 119.6793 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3714 100.0 64.1148 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6653 112.7363 121.8672 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8422 112.8495 121.8244 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0188 111.1982 98.0722 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4145 112.3172 108.8371 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6957 107.7146 116.3081 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3943 100.0 64.1089 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3689 112.3172 108.8541 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0656 111.1991 98.0708 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8732 112.8469 121.825 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6275 112.7372 121.8661 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6906 107.7155 116.3086 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6695 124.8099 124.8088 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4694 115.5028 119.6776 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4696 119.6793 115.5055 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3585 64.1148 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.414 108.8371 112.3172 -DE/DX = 0.0 ! ! A27 A(1,6,11) 100.9944 98.0722 111.1982 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8571 121.8244 112.8495 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6633 121.8672 112.7363 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7031 116.3081 107.7146 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.6811 95.8777 114.6635 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9981 -83.0381 -64.2999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.8885 179.1028 -127.1709 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2093 0.1871 53.8657 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.4845 -1.1029 -4.8553 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.8362 179.9813 176.1813 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2027 0.0003 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9338 -116.9841 -119.9079 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.557 121.5931 119.296 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.1393 -121.5928 -119.2974 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.7243 121.4228 120.7947 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.2151 0.0001 -0.0014 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.3615 116.9782 119.9048 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.2251 -0.0062 -0.0031 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.2841 -121.429 -120.7992 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8788 -114.6755 -95.8699 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0702 127.1603 -179.1003 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3209 4.8445 1.0929 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8007 64.2808 83.0532 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3908 -53.8834 -0.1772 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9997 -176.1993 -179.984 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.2032 0.0 0.0003 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.3494 119.9048 116.9782 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.156 -119.2974 -121.5928 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.5753 119.296 121.5931 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.2785 -120.7992 -121.429 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.2161 -0.0014 0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9201 -119.9079 -116.9841 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.2261 -0.0031 -0.0062 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.7207 120.7947 121.4228 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.6872 114.6635 95.8777 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9923 -64.2999 -83.0381 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4822 -4.8553 -1.1029 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.8383 176.1813 179.9813 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9349 -127.1709 179.1028 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2554 53.8657 0.1871 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8718 -95.8699 -114.6755 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3245 1.0929 4.8445 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0227 -179.1003 127.1603 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8077 83.0532 64.2808 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9961 -179.984 -176.1993 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3433 -0.1772 -53.8834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.325266 2.629960 -1.257884 2 6 0 -4.021395 1.332957 -1.623537 3 6 0 -4.108790 0.286856 -0.725545 4 6 0 -2.607371 0.753867 0.725906 5 6 0 -2.074499 1.941935 0.264243 6 6 0 -2.828061 3.097729 0.198645 7 1 0 -4.182720 3.427516 -1.962809 8 1 0 -3.394532 1.194572 -2.487539 9 1 0 -1.198448 1.884370 -0.358515 10 1 0 -3.575682 3.272543 0.949958 11 1 0 -2.400979 3.987319 -0.225068 12 1 0 -5.109542 2.797437 -0.543190 13 1 0 -3.804541 -0.698299 -1.025906 14 1 0 -4.878184 0.310041 0.023782 15 1 0 -3.339564 0.784305 1.511348 16 1 0 -2.012275 -0.139790 0.701749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381396 0.000000 3 C 2.412546 1.381432 0.000000 4 C 3.225881 2.802622 2.139875 0.000000 5 C 2.802891 2.779382 2.803088 1.381517 0.000000 6 C 2.140538 2.803357 3.224189 2.412550 1.381311 7 H 1.073934 2.127982 3.376393 4.106009 3.407536 8 H 2.106811 1.076386 2.106830 3.337674 3.142187 9 H 3.337927 3.142191 3.340187 2.106910 1.076386 10 H 2.418544 3.253234 3.464945 2.707685 2.119971 11 H 2.571384 3.409854 4.106157 3.376709 2.128289 12 H 1.074210 2.120358 2.708833 3.470972 3.255045 13 H 3.376725 2.128424 1.073925 2.571156 3.410038 14 H 2.707473 2.119930 1.074242 2.417964 3.252929 15 H 3.470835 3.254753 2.417200 1.074223 2.120323 16 H 4.106288 3.407712 2.571880 1.073939 2.128112 6 7 8 9 10 6 C 0.000000 7 H 2.572108 0.000000 8 H 3.340430 2.425411 0.000000 9 H 2.106729 3.723028 3.135498 0.000000 10 H 1.074229 2.979383 4.020841 3.048011 0.000000 11 H 1.073920 2.551024 3.728989 2.426167 1.808734 12 H 2.417778 1.808678 3.048103 4.020504 2.192702 13 H 4.106442 4.247723 2.426404 3.729251 4.441171 14 H 3.464792 3.761498 3.048008 4.020587 3.366116 15 H 2.708645 4.446037 4.020253 3.048100 2.561687 16 H 3.376411 4.953420 3.723267 2.425634 3.761632 11 12 13 14 15 11 H 0.000000 12 H 2.975456 0.000000 13 H 4.956445 3.762474 0.000000 14 H 4.440816 2.561664 1.808674 0.000000 15 H 3.762364 3.377373 2.975227 2.192061 0.000000 16 H 4.247719 4.446374 2.551263 2.979165 1.808618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072361 1.204961 -0.176811 2 6 0 1.389688 -0.002687 0.414075 3 6 0 1.067842 -1.207579 -0.180066 4 6 0 -1.072029 -1.204998 -0.176761 5 6 0 -1.389689 0.002727 0.414071 6 6 0 -1.068173 1.207547 -0.180115 7 1 0 1.278337 2.121228 0.344113 8 1 0 1.567738 -0.004456 1.475631 9 1 0 -1.567747 0.004528 1.475626 10 1 0 -1.092940 1.280124 -1.251604 11 1 0 -1.272671 2.126392 0.336807 12 1 0 1.099759 1.281684 -1.247927 13 1 0 1.272793 -2.126485 0.336579 14 1 0 1.092618 -1.279968 -1.251580 15 1 0 -1.099439 -1.281552 -1.247901 16 1 0 -1.278454 -2.121318 0.343905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352881 3.7584930 2.3803232 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.16951 -11.16895 -11.16861 -11.16833 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94465 -0.87850 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66475 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54064 -0.52298 -0.50442 -0.48512 Alpha occ. eigenvalues -- -0.47670 -0.31337 -0.29214 Alpha virt. eigenvalues -- 0.14570 0.17062 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34066 0.35698 0.37644 0.38688 Alpha virt. eigenvalues -- 0.38929 0.42538 0.43031 0.48113 0.53556 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00484 1.01011 1.07036 Alpha virt. eigenvalues -- 1.08303 1.09462 1.12967 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25689 1.25807 1.31749 1.32585 1.32658 Alpha virt. eigenvalues -- 1.36841 1.37299 1.37376 1.40839 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46712 1.47405 1.61229 1.78581 Alpha virt. eigenvalues -- 1.84890 1.86650 1.97379 2.11117 2.63445 Alpha virt. eigenvalues -- 2.69602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342144 0.439419 -0.105886 -0.020032 -0.032973 0.080952 2 C 0.439419 5.282056 0.439050 -0.033011 -0.086049 -0.032957 3 C -0.105886 0.439050 5.342117 0.081373 -0.032995 -0.020037 4 C -0.020032 -0.033011 0.081373 5.342259 0.439073 -0.105885 5 C -0.032973 -0.086049 -0.032995 0.439073 5.282056 0.439396 6 C 0.080952 -0.032957 -0.020037 -0.105885 0.439396 5.342002 7 H 0.392464 -0.044276 0.003250 0.000121 0.000419 -0.009474 8 H -0.043404 0.407762 -0.043418 0.000466 -0.000297 0.000478 9 H 0.000468 -0.000297 0.000477 -0.043403 0.407763 -0.043420 10 H -0.016250 -0.000078 0.000334 0.000920 -0.054335 0.395243 11 H -0.009513 0.000418 0.000121 0.003246 -0.044209 0.392449 12 H 0.395220 -0.054244 0.000910 0.000328 -0.000079 -0.016244 13 H 0.003245 -0.044184 0.392438 -0.009540 0.000418 0.000121 14 H 0.000924 -0.054347 0.395225 -0.016298 -0.000075 0.000336 15 H 0.000330 -0.000075 -0.016292 0.395202 -0.054256 0.000914 16 H 0.000121 0.000419 -0.009500 0.392453 -0.044252 0.003250 7 8 9 10 11 12 1 C 0.392464 -0.043404 0.000468 -0.016250 -0.009513 0.395220 2 C -0.044276 0.407762 -0.000297 -0.000078 0.000418 -0.054244 3 C 0.003250 -0.043418 0.000477 0.000334 0.000121 0.000910 4 C 0.000121 0.000466 -0.043403 0.000920 0.003246 0.000328 5 C 0.000419 -0.000297 0.407763 -0.054335 -0.044209 -0.000079 6 C -0.009474 0.000478 -0.043420 0.395243 0.392449 -0.016244 7 H 0.468395 -0.002369 -0.000006 0.000228 -0.000081 -0.023476 8 H -0.002369 0.469573 0.000041 -0.000006 -0.000007 0.002367 9 H -0.000006 0.000041 0.469574 0.002371 -0.002361 -0.000006 10 H 0.000228 -0.000006 0.002371 0.477381 -0.023463 -0.001572 11 H -0.000081 -0.000007 -0.002361 -0.023463 0.468272 0.000222 12 H -0.023476 0.002367 -0.000006 -0.001572 0.000222 0.477233 13 H -0.000059 -0.002359 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002372 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002368 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000006 -0.002368 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000924 0.000330 0.000121 2 C -0.044184 -0.054347 -0.000075 0.000419 3 C 0.392438 0.395225 -0.016292 -0.009500 4 C -0.009540 -0.016298 0.395202 0.392453 5 C 0.000418 -0.000075 -0.054256 -0.044252 6 C 0.000121 0.000336 0.000914 0.003250 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002359 0.002372 -0.000006 -0.000006 9 H -0.000007 -0.000006 0.002368 -0.002368 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468280 -0.023463 0.000224 -0.000081 14 H -0.023463 0.477446 -0.001576 0.000230 15 H 0.000224 -0.001576 0.477296 -0.023475 16 H -0.000081 0.000230 -0.023475 0.468404 Mulliken charges: 1 1 C -0.427230 2 C -0.219606 3 C -0.427166 4 C -0.427274 5 C -0.219606 6 C -0.427123 7 H 0.214897 8 H 0.208813 9 H 0.208813 10 H 0.217585 11 H 0.214999 12 H 0.217701 13 H 0.215001 14 H 0.217591 15 H 0.217707 16 H 0.214898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005368 2 C -0.010793 3 C 0.005426 4 C 0.005332 5 C -0.010793 6 C 0.005461 Electronic spatial extent (au): = 587.7814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1580 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8247 YY= -35.7161 ZZ= -36.1396 XY= 0.0107 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9312 YY= 3.1774 ZZ= 2.7538 XY= 0.0107 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0024 ZZZ= -1.4131 XYY= 0.0001 XXY= -0.0040 XXZ= 2.2537 XZZ= 0.0000 YZZ= 0.0023 YYZ= 1.4219 XYZ= -0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1835 YYYY= -307.7319 ZZZZ= -89.1453 XXXY= 0.0765 XXXZ= -0.0001 YYYX= -0.0120 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= -0.0016 XXYY= -116.5037 XXZZ= -75.9839 YYZZ= -68.2222 XXYZ= -0.0032 YYXZ= 0.0000 ZZXY= 0.0281 N-N= 2.288338337778D+02 E-N=-9.960137402838D+02 KE= 2.312137473215D+02 1|1| IMPERIAL COLLEGE-CHWS-114|FTS|RHF|3-21G|C6H10|DAW11|28-Nov-2013|0 ||# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity||Boat TS||0,1|C ,-4.3252655298,2.6299595596,-1.257883876|C,-4.0213947019,1.3329571328, -1.6235365683|C,-4.1087895429,0.2868561394,-0.7255448561|C,-2.60737075 38,0.7538666114,0.7259056052|C,-2.0744994469,1.9419345246,0.2642429057 |C,-2.8280614568,3.0977288779,0.1986447658|H,-4.1827198881,3.427515789 4,-1.9628086961|H,-3.3945319198,1.1945720051,-2.4875385852|H,-1.198447 988,1.8843700991,-0.3585149058|H,-3.5756821758,3.2725434159,0.94995824 24|H,-2.4009788161,3.9873194559,-0.2250678167|H,-5.1095423946,2.797437 1733,-0.5431895751|H,-3.8045411447,-0.6982988609,-1.0259059176|H,-4.87 81840445,0.3100407888,0.0237822468|H,-3.3395644751,0.7843049649,1.5113 484088|H,-2.0122749211,-0.1397903573,0.7017491422||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6028017|RMSD=8.043e-009|RMSF=5.933e-005|Dipole =-0.0439944,0.0057817,0.0435064|Quadrupole=-1.1189412,2.0368146,-0.917 8734,-1.0155153,-3.0669281,-1.0247499|PG=C01 [X(C6H10)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:42:11 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" ------- Boat TS ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3252655298,2.6299595596,-1.257883876 C,0,-4.0213947019,1.3329571328,-1.6235365683 C,0,-4.1087895429,0.2868561394,-0.7255448561 C,0,-2.6073707538,0.7538666114,0.7259056052 C,0,-2.0744994469,1.9419345246,0.2642429057 C,0,-2.8280614568,3.0977288779,0.1986447658 H,0,-4.1827198881,3.4275157894,-1.9628086961 H,0,-3.3945319198,1.1945720051,-2.4875385852 H,0,-1.198447988,1.8843700991,-0.3585149058 H,0,-3.5756821758,3.2725434159,0.9499582424 H,0,-2.4009788161,3.9873194559,-0.2250678167 H,0,-5.1095423946,2.7974371733,-0.5431895751 H,0,-3.8045411447,-0.6982988609,-1.0259059176 H,0,-4.8781840445,0.3100407888,0.0237822468 H,0,-3.3395644751,0.7843049649,1.5113484088 H,0,-2.0122749211,-0.1397903573,0.7017491422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1405 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3813 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6259 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8877 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0411 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3683 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.698 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6692 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4702 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.469 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3714 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6653 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8422 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0188 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4145 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6957 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3943 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3689 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0656 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8732 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6275 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6906 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6695 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4694 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4696 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3585 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.414 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 100.9944 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8571 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6633 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7031 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.6811 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9981 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.8885 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2093 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4845 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.8362 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2027 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9338 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.557 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.1393 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.7243 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.2151 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.3615 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.2251 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.2841 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8788 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0702 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3209 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8007 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3908 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9997 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.2032 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.3494 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.156 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.5753 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.2785 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.2161 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9201 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.2261 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.7207 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.6872 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9923 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4822 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.8383 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9349 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2554 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8718 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3245 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0227 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8077 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9961 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3433 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 -4.325266 2.629960 -1.257884 2 6 0 -4.021395 1.332957 -1.623537 3 6 0 -4.108790 0.286856 -0.725545 4 6 0 -2.607371 0.753867 0.725906 5 6 0 -2.074499 1.941935 0.264243 6 6 0 -2.828061 3.097729 0.198645 7 1 0 -4.182720 3.427516 -1.962809 8 1 0 -3.394532 1.194572 -2.487539 9 1 0 -1.198448 1.884370 -0.358515 10 1 0 -3.575682 3.272543 0.949958 11 1 0 -2.400979 3.987319 -0.225068 12 1 0 -5.109542 2.797437 -0.543190 13 1 0 -3.804541 -0.698299 -1.025906 14 1 0 -4.878184 0.310041 0.023782 15 1 0 -3.339564 0.784305 1.511348 16 1 0 -2.012275 -0.139790 0.701749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381396 0.000000 3 C 2.412546 1.381432 0.000000 4 C 3.225881 2.802622 2.139875 0.000000 5 C 2.802891 2.779382 2.803088 1.381517 0.000000 6 C 2.140538 2.803357 3.224189 2.412550 1.381311 7 H 1.073934 2.127982 3.376393 4.106009 3.407536 8 H 2.106811 1.076386 2.106830 3.337674 3.142187 9 H 3.337927 3.142191 3.340187 2.106910 1.076386 10 H 2.418544 3.253234 3.464945 2.707685 2.119971 11 H 2.571384 3.409854 4.106157 3.376709 2.128289 12 H 1.074210 2.120358 2.708833 3.470972 3.255045 13 H 3.376725 2.128424 1.073925 2.571156 3.410038 14 H 2.707473 2.119930 1.074242 2.417964 3.252929 15 H 3.470835 3.254753 2.417200 1.074223 2.120323 16 H 4.106288 3.407712 2.571880 1.073939 2.128112 6 7 8 9 10 6 C 0.000000 7 H 2.572108 0.000000 8 H 3.340430 2.425411 0.000000 9 H 2.106729 3.723028 3.135498 0.000000 10 H 1.074229 2.979383 4.020841 3.048011 0.000000 11 H 1.073920 2.551024 3.728989 2.426167 1.808734 12 H 2.417778 1.808678 3.048103 4.020504 2.192702 13 H 4.106442 4.247723 2.426404 3.729251 4.441171 14 H 3.464792 3.761498 3.048008 4.020587 3.366116 15 H 2.708645 4.446037 4.020253 3.048100 2.561687 16 H 3.376411 4.953420 3.723267 2.425634 3.761632 11 12 13 14 15 11 H 0.000000 12 H 2.975456 0.000000 13 H 4.956445 3.762474 0.000000 14 H 4.440816 2.561664 1.808674 0.000000 15 H 3.762364 3.377373 2.975227 2.192061 0.000000 16 H 4.247719 4.446374 2.551263 2.979165 1.808618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072361 1.204961 -0.176811 2 6 0 1.389688 -0.002687 0.414075 3 6 0 1.067842 -1.207579 -0.180066 4 6 0 -1.072029 -1.204998 -0.176761 5 6 0 -1.389689 0.002727 0.414071 6 6 0 -1.068173 1.207547 -0.180115 7 1 0 1.278337 2.121228 0.344113 8 1 0 1.567738 -0.004456 1.475631 9 1 0 -1.567747 0.004528 1.475626 10 1 0 -1.092940 1.280124 -1.251604 11 1 0 -1.272671 2.126392 0.336807 12 1 0 1.099759 1.281684 -1.247927 13 1 0 1.272793 -2.126485 0.336579 14 1 0 1.092618 -1.279968 -1.251580 15 1 0 -1.099439 -1.281552 -1.247901 16 1 0 -1.278454 -2.121318 0.343905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352881 3.7584930 2.3803232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8338337778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602801691 A.U. after 1 cycles NFock= 1 Conv=0.70D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.26D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.21D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.34D-12 4.78D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.67D-13 1.56D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+00 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. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.61D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.16951 -11.16895 -11.16861 -11.16833 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94465 -0.87850 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66475 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54064 -0.52298 -0.50442 -0.48512 Alpha occ. eigenvalues -- -0.47670 -0.31337 -0.29214 Alpha virt. eigenvalues -- 0.14570 0.17062 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34066 0.35698 0.37644 0.38688 Alpha virt. eigenvalues -- 0.38929 0.42538 0.43031 0.48113 0.53556 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00484 1.01011 1.07036 Alpha virt. eigenvalues -- 1.08303 1.09462 1.12967 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25689 1.25807 1.31749 1.32585 1.32658 Alpha virt. eigenvalues -- 1.36841 1.37299 1.37376 1.40839 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46712 1.47405 1.61229 1.78581 Alpha virt. eigenvalues -- 1.84890 1.86650 1.97379 2.11117 2.63445 Alpha virt. eigenvalues -- 2.69602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342144 0.439419 -0.105886 -0.020032 -0.032973 0.080952 2 C 0.439419 5.282056 0.439050 -0.033011 -0.086049 -0.032957 3 C -0.105886 0.439050 5.342117 0.081373 -0.032995 -0.020037 4 C -0.020032 -0.033011 0.081373 5.342259 0.439073 -0.105885 5 C -0.032973 -0.086049 -0.032995 0.439073 5.282056 0.439396 6 C 0.080952 -0.032957 -0.020037 -0.105885 0.439396 5.342002 7 H 0.392464 -0.044276 0.003250 0.000121 0.000419 -0.009474 8 H -0.043404 0.407762 -0.043418 0.000466 -0.000297 0.000478 9 H 0.000468 -0.000297 0.000477 -0.043403 0.407763 -0.043420 10 H -0.016250 -0.000078 0.000334 0.000920 -0.054335 0.395243 11 H -0.009513 0.000418 0.000121 0.003246 -0.044209 0.392449 12 H 0.395220 -0.054244 0.000910 0.000328 -0.000079 -0.016244 13 H 0.003245 -0.044184 0.392438 -0.009540 0.000418 0.000121 14 H 0.000924 -0.054347 0.395225 -0.016298 -0.000075 0.000336 15 H 0.000330 -0.000075 -0.016292 0.395202 -0.054256 0.000914 16 H 0.000121 0.000419 -0.009500 0.392453 -0.044252 0.003250 7 8 9 10 11 12 1 C 0.392464 -0.043404 0.000468 -0.016250 -0.009513 0.395220 2 C -0.044276 0.407762 -0.000297 -0.000078 0.000418 -0.054244 3 C 0.003250 -0.043418 0.000477 0.000334 0.000121 0.000910 4 C 0.000121 0.000466 -0.043403 0.000920 0.003246 0.000328 5 C 0.000419 -0.000297 0.407763 -0.054335 -0.044209 -0.000079 6 C -0.009474 0.000478 -0.043420 0.395243 0.392449 -0.016244 7 H 0.468395 -0.002369 -0.000006 0.000228 -0.000081 -0.023476 8 H -0.002369 0.469573 0.000041 -0.000006 -0.000007 0.002367 9 H -0.000006 0.000041 0.469574 0.002371 -0.002361 -0.000006 10 H 0.000228 -0.000006 0.002371 0.477381 -0.023463 -0.001572 11 H -0.000081 -0.000007 -0.002361 -0.023463 0.468272 0.000222 12 H -0.023476 0.002367 -0.000006 -0.001572 0.000222 0.477233 13 H -0.000059 -0.002359 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002372 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002368 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000006 -0.002368 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000924 0.000330 0.000121 2 C -0.044184 -0.054347 -0.000075 0.000419 3 C 0.392438 0.395225 -0.016292 -0.009500 4 C -0.009540 -0.016298 0.395202 0.392453 5 C 0.000418 -0.000075 -0.054256 -0.044252 6 C 0.000121 0.000336 0.000914 0.003250 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002359 0.002372 -0.000006 -0.000006 9 H -0.000007 -0.000006 0.002368 -0.002368 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468280 -0.023463 0.000224 -0.000081 14 H -0.023463 0.477446 -0.001576 0.000230 15 H 0.000224 -0.001576 0.477296 -0.023475 16 H -0.000081 0.000230 -0.023475 0.468404 Mulliken charges: 1 1 C -0.427230 2 C -0.219606 3 C -0.427166 4 C -0.427274 5 C -0.219606 6 C -0.427123 7 H 0.214897 8 H 0.208813 9 H 0.208813 10 H 0.217585 11 H 0.214999 12 H 0.217701 13 H 0.215001 14 H 0.217591 15 H 0.217707 16 H 0.214898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005368 2 C -0.010793 3 C 0.005426 4 C 0.005332 5 C -0.010794 6 C 0.005461 APT charges: 1 1 C 0.063819 2 C -0.168606 3 C 0.064565 4 C 0.063991 5 C -0.168605 6 C 0.064393 7 H 0.004865 8 H 0.022928 9 H 0.022927 10 H 0.003705 11 H 0.005053 12 H 0.003853 13 H 0.004951 14 H 0.003625 15 H 0.003774 16 H 0.004761 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072537 2 C -0.145678 3 C 0.073141 4 C 0.072526 5 C -0.145678 6 C 0.073151 Electronic spatial extent (au): = 587.7814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1580 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8247 YY= -35.7161 ZZ= -36.1396 XY= 0.0107 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9312 YY= 3.1774 ZZ= 2.7538 XY= 0.0107 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0024 ZZZ= -1.4131 XYY= 0.0001 XXY= -0.0040 XXZ= 2.2537 XZZ= 0.0000 YZZ= 0.0023 YYZ= 1.4219 XYZ= -0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1835 YYYY= -307.7319 ZZZZ= -89.1453 XXXY= 0.0765 XXXZ= -0.0001 YYYX= -0.0120 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= -0.0016 XXYY= -116.5037 XXZZ= -75.9839 YYZZ= -68.2222 XXYZ= -0.0032 YYXZ= 0.0000 ZZXY= 0.0281 N-N= 2.288338337778D+02 E-N=-9.960137402305D+02 KE= 2.312137473006D+02 Exact polarizability: 63.754 0.029 74.240 0.000 -0.008 50.333 Approx polarizability: 59.548 0.034 74.162 0.000 -0.012 47.593 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 --- -839.9621 -4.6353 -0.0008 -0.0008 0.0001 1.7859 Low frequencies --- 2.7514 155.1855 382.0896 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2340612 1.1507009 0.3264547 Diagonal vibrational hyperpolarizability: 0.0014282 -0.0811874 0.5339059 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 -- -839.9621 155.1854 382.0896 Red. masses -- 8.4452 2.2250 5.3995 Frc consts -- 3.5106 0.0316 0.4644 IR Inten -- 1.5915 0.0000 0.0611 Raman Activ -- 27.0420 0.1945 42.3201 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3151 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2157 441.8906 459.3462 Red. masses -- 4.5455 2.1410 2.1539 Frc consts -- 0.4183 0.2463 0.2678 IR Inten -- 0.0001 12.1451 0.0037 Raman Activ -- 21.1085 18.2152 1.8011 Depolar (P) -- 0.7500 0.7500 0.1154 Depolar (U) -- 0.8571 0.8571 0.2069 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 11 1 0.23 -0.16 0.03 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 13 1 -0.23 0.16 0.03 -0.04 0.00 0.09 0.03 0.02 0.14 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 15 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.8753 494.2501 858.6262 Red. masses -- 1.7179 1.8141 1.4368 Frc consts -- 0.2141 0.2611 0.6241 IR Inten -- 2.8103 0.0413 0.1296 Raman Activ -- 0.6301 8.2007 5.1501 Depolar (P) -- 0.7500 0.1979 0.7309 Depolar (U) -- 0.8571 0.3305 0.8445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.02 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.08 0.02 0.00 0.04 -0.01 4 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.04 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 0.03 -0.05 0.08 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.22 0.08 -0.01 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.37 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.22 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.12 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.12 10 11 12 A A A Frequencies -- 865.1987 872.2560 886.2544 Red. masses -- 1.2613 1.4573 1.0876 Frc consts -- 0.5563 0.6533 0.5033 IR Inten -- 15.6620 71.5112 7.5880 Raman Activ -- 1.1240 6.2449 0.6480 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.02 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.04 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 -0.01 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.02 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.27 0.06 -0.05 -0.40 0.02 0.04 -0.37 -0.07 0.19 8 1 0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.02 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.36 -0.12 0.03 0.14 -0.02 0.02 -0.18 0.18 -0.02 11 1 0.31 0.06 -0.04 -0.36 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.38 -0.12 0.03 0.11 0.01 -0.02 0.18 0.18 -0.01 13 1 0.30 0.06 0.04 -0.36 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.14 -0.02 -0.02 -0.18 0.18 0.02 15 1 -0.38 -0.12 -0.03 0.10 0.01 0.02 0.18 0.18 0.01 16 1 -0.26 0.06 0.05 -0.40 0.02 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2190 1085.1223 1105.9846 Red. masses -- 1.2293 1.0424 1.8265 Frc consts -- 0.6973 0.7232 1.3163 IR Inten -- 0.0000 0.0001 2.6373 Raman Activ -- 0.7710 3.8138 7.0708 Depolar (P) -- 0.7498 0.7500 0.0505 Depolar (U) -- 0.8570 0.8571 0.0961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.16 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.15 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.15 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.16 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2193 1131.2187 1160.6036 Red. masses -- 1.0767 1.9127 1.2583 Frc consts -- 0.7947 1.4420 0.9986 IR Inten -- 0.2075 26.4891 0.1515 Raman Activ -- 0.0001 0.1117 19.3285 Depolar (P) -- 0.5169 0.7500 0.3182 Depolar (U) -- 0.6815 0.8571 0.4827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.16 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.18 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.16 -0.05 -0.31 0.26 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.16 -0.05 -0.31 -0.26 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.18 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.16 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5828 1188.1052 1197.9823 Red. masses -- 1.2207 1.2202 1.2365 Frc consts -- 0.9721 1.0148 1.0455 IR Inten -- 31.5197 0.0000 0.0020 Raman Activ -- 2.9910 5.4899 6.9285 Depolar (P) -- 0.7500 0.1513 0.7500 Depolar (U) -- 0.8571 0.2628 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.37 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.04 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.02 0.37 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.04 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.02 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.2903 1396.4043 1403.1148 Red. masses -- 1.2711 1.4488 2.0918 Frc consts -- 1.1116 1.6645 2.4264 IR Inten -- 20.3954 3.4951 2.1112 Raman Activ -- 3.2248 7.0375 2.6060 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.03 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.16 0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 -0.02 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 -0.01 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.07 0.42 -0.07 11 1 -0.13 0.05 -0.10 -0.12 -0.09 0.06 -0.15 -0.07 0.04 12 1 -0.44 0.06 0.01 0.23 -0.20 0.05 0.05 -0.41 0.06 13 1 -0.14 0.05 0.10 -0.12 -0.09 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.07 0.42 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.05 -0.41 -0.06 16 1 -0.14 -0.05 -0.10 0.11 -0.08 -0.06 -0.16 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6607 1423.4624 1582.9959 Red. masses -- 1.8754 1.3468 1.3354 Frc consts -- 2.2207 1.6078 1.9716 IR Inten -- 0.1057 0.0001 10.4250 Raman Activ -- 9.9455 8.8982 0.0181 Depolar (P) -- 0.0504 0.7493 0.7480 Depolar (U) -- 0.0960 0.8567 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.09 0.02 -0.04 0.05 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.09 -0.02 0.04 0.05 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 -0.02 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.02 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.38 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.02 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.40 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.02 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.38 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.40 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7190 1671.4320 1687.0199 Red. masses -- 1.1982 1.2694 1.4949 Frc consts -- 1.8066 2.0894 2.5067 IR Inten -- 0.0001 0.5740 0.3711 Raman Activ -- 9.3440 3.5314 22.9428 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.06 -0.01 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 -0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.09 0.03 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.09 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 -0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.06 -0.02 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.04 0.19 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 10 1 -0.04 0.26 0.03 0.04 -0.32 -0.06 0.08 -0.26 -0.04 11 1 0.03 0.19 -0.31 -0.03 -0.16 0.33 0.06 -0.04 0.20 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.08 -0.26 -0.04 13 1 -0.03 -0.19 -0.31 -0.03 -0.16 -0.33 0.06 -0.11 -0.34 14 1 0.05 -0.26 0.03 0.04 -0.32 0.06 0.11 -0.40 0.06 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.11 -0.40 0.06 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.11 -0.33 31 32 33 A A A Frequencies -- 1687.1462 1747.5978 3301.9590 Red. masses -- 1.2487 2.8562 1.0714 Frc consts -- 2.0942 5.1396 6.8823 IR Inten -- 8.1443 0.0000 0.4890 Raman Activ -- 10.9997 22.3967 20.8781 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 -0.02 0.02 -0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.04 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.04 0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.02 -0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.07 0.04 -0.02 -0.12 0.03 0.00 0.02 0.00 7 1 0.00 0.17 -0.37 -0.01 0.00 0.20 0.04 0.21 0.12 8 1 0.00 -0.04 -0.04 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.04 -0.04 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 -0.08 0.37 0.07 -0.01 0.30 0.07 0.00 -0.01 0.17 11 1 0.00 0.17 -0.37 -0.01 0.00 -0.20 0.04 -0.21 -0.12 12 1 0.08 0.37 0.07 -0.02 -0.30 -0.08 0.00 0.01 -0.17 13 1 -0.02 -0.14 -0.28 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.05 -0.25 0.05 0.01 -0.30 0.07 0.00 -0.01 -0.19 15 1 -0.05 -0.26 0.05 0.02 0.30 -0.08 0.00 0.01 0.19 16 1 0.02 -0.14 -0.28 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.9767 3307.2041 3309.0348 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9349 IR Inten -- 0.0050 27.3767 31.0015 Raman Activ -- 26.9345 77.8341 2.0248 Depolar (P) -- 0.7499 0.6984 0.7500 Depolar (U) -- 0.8571 0.8224 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 -0.02 0.11 0.00 0.64 0.07 0.00 0.40 9 1 0.00 0.00 0.01 -0.11 0.00 0.64 0.07 0.00 -0.40 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.36 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.18 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.15 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5948 3324.7215 3379.9107 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8459 6.9317 7.5052 IR Inten -- 30.9578 1.1199 0.0006 Raman Activ -- 0.2980 361.6224 23.3513 Depolar (P) -- 0.6956 0.0784 0.7499 Depolar (U) -- 0.8205 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.06 0.27 0.16 -0.07 -0.33 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.02 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.33 0.18 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.31 15 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.31 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3384.0020 3396.9732 3403.7913 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5217 7.5738 7.6036 IR Inten -- 1.5621 12.5508 40.0337 Raman Activ -- 36.0428 92.0640 97.6583 Depolar (P) -- 0.7500 0.7500 0.6051 Depolar (U) -- 0.8571 0.8571 0.7539 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.19 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.32 -0.18 -0.07 0.32 -0.17 -0.06 0.30 -0.16 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.32 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.93309 480.17681 758.19167 X 1.00000 0.00076 0.00000 Y -0.00076 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18038 0.11424 Rotational constants (GHZ): 4.53529 3.75849 2.38032 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.7 (Joules/Mol) 95.30274 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.28 549.74 568.63 635.78 660.90 (Kelvin) 661.66 711.11 1235.37 1244.83 1254.98 1275.12 1411.75 1561.25 1591.26 1610.30 1627.57 1669.85 1672.70 1709.42 1723.63 1752.85 2009.11 2018.77 2039.69 2048.04 2277.58 2301.64 2404.81 2427.24 2427.42 2514.40 4750.78 4752.24 4758.32 4760.96 4773.27 4783.53 4862.93 4868.82 4887.48 4897.29 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.941 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257437D-56 -56.589329 -130.301745 Total V=0 0.185345D+14 13.267982 30.550658 Vib (Bot) 0.646446D-69 -69.189468 -159.314637 Vib (Bot) 1 0.130464D+01 0.115490 0.265925 Vib (Bot) 2 0.472510D+00 -0.325589 -0.749697 Vib (Bot) 3 0.452559D+00 -0.344325 -0.792838 Vib (Bot) 4 0.390619D+00 -0.408247 -0.940023 Vib (Bot) 5 0.370483D+00 -0.431232 -0.992947 Vib (Bot) 6 0.369895D+00 -0.431921 -0.994536 Vib (Bot) 7 0.334223D+00 -0.475963 -1.095945 Vib (V=0) 0.465418D+01 0.667843 1.537766 Vib (V=0) 1 0.189717D+01 0.278106 0.640362 Vib (V=0) 2 0.118794D+01 0.074796 0.172223 Vib (V=0) 3 0.117440D+01 0.069814 0.160754 Vib (V=0) 4 0.113449D+01 0.054802 0.126187 Vib (V=0) 5 0.112230D+01 0.050109 0.115381 Vib (V=0) 6 0.112195D+01 0.049974 0.115069 Vib (V=0) 7 0.110142D+01 0.041953 0.096600 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136252D+06 5.134342 11.822258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080063 -0.000001468 -0.000087327 2 6 -0.000172481 0.000040988 -0.000035010 3 6 0.000130845 -0.000032306 0.000064125 4 6 -0.000048267 -0.000091279 -0.000120678 5 6 0.000020187 0.000074382 0.000155178 6 6 0.000084748 0.000002363 -0.000071247 7 1 -0.000078064 -0.000000499 -0.000017524 8 1 0.000044662 0.000015529 0.000063787 9 1 -0.000065270 -0.000014459 -0.000043474 10 1 -0.000013183 0.000006797 -0.000005461 11 1 0.000034105 0.000007040 0.000048093 12 1 0.000010439 -0.000021531 0.000026492 13 1 -0.000032655 0.000002546 -0.000036981 14 1 -0.000019585 -0.000022841 -0.000012475 15 1 0.000006461 0.000023324 0.000011962 16 1 0.000017993 0.000011416 0.000060541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172481 RMS 0.000059327 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074890 RMS 0.000025889 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 --- -0.07799 0.00294 0.00918 0.01562 0.01653 Eigenvalues --- 0.01701 0.03080 0.03119 0.03764 0.03994 Eigenvalues --- 0.04919 0.04996 0.05483 0.05885 0.06442 Eigenvalues --- 0.06456 0.06619 0.06644 0.06914 0.07536 Eigenvalues --- 0.08522 0.08738 0.10152 0.13073 0.13199 Eigenvalues --- 0.14247 0.16301 0.22103 0.38560 0.38609 Eigenvalues --- 0.38960 0.39092 0.39279 0.39613 0.39769 Eigenvalues --- 0.39805 0.39884 0.40188 0.40266 0.48027 Eigenvalues --- 0.48507 0.57791 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.55523 -0.55498 -0.15004 -0.15001 0.14992 R13 D34 D6 D21 D41 1 0.14989 0.11778 -0.11775 -0.11728 0.11726 Angle between quadratic step and forces= 68.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226297 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 -0.00003 0.00000 0.00009 0.00009 2.61055 R2 4.04503 0.00007 0.00000 -0.00105 -0.00105 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R5 2.61053 0.00004 0.00000 0.00002 0.00002 2.61055 R6 2.03407 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R7 4.04378 -0.00002 0.00000 0.00021 0.00021 4.04398 R8 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61069 0.00004 0.00000 -0.00014 -0.00014 2.61055 R11 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61030 -0.00003 0.00000 0.00025 0.00025 2.61055 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R15 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R16 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 A1 1.80434 -0.00001 0.00000 0.00007 0.00007 1.80442 A2 2.08787 0.00000 0.00000 0.00023 0.00023 2.08810 A3 2.07498 -0.00001 0.00000 -0.00060 -0.00060 2.07439 A4 1.76350 0.00005 0.00000 0.00056 0.00056 1.76406 A5 1.59468 -0.00001 0.00000 0.00045 0.00045 1.59513 A6 2.00186 0.00000 0.00000 -0.00021 -0.00021 2.00165 A7 2.12353 0.00007 0.00000 0.00026 0.00026 2.12379 A8 2.05024 -0.00004 0.00000 -0.00035 -0.00035 2.04989 A9 2.05022 -0.00004 0.00000 -0.00033 -0.00033 2.04989 A10 1.80417 0.00000 0.00000 0.00025 0.00024 1.80442 A11 2.08855 -0.00001 0.00000 -0.00046 -0.00046 2.08810 A12 2.07419 -0.00001 0.00000 0.00020 0.00020 2.07439 A13 1.76311 0.00004 0.00000 0.00095 0.00095 1.76406 A14 1.59548 0.00001 0.00000 -0.00036 -0.00036 1.59513 A15 2.00182 0.00000 0.00000 -0.00017 -0.00017 2.00165 A16 1.80457 0.00000 0.00000 -0.00015 -0.00015 1.80442 A17 1.59469 0.00001 0.00000 0.00044 0.00044 1.59513 A18 1.76393 0.00004 0.00000 0.00013 0.00013 1.76406 A19 2.07473 -0.00001 0.00000 -0.00034 -0.00034 2.07439 A20 2.08789 -0.00001 0.00000 0.00021 0.00021 2.08810 A21 2.00173 0.00000 0.00000 -0.00008 -0.00008 2.00165 A22 2.12353 0.00007 0.00000 0.00026 0.00026 2.12379 A23 2.05023 -0.00004 0.00000 -0.00033 -0.00033 2.04989 A24 2.05023 -0.00004 0.00000 -0.00034 -0.00034 2.04989 A25 1.80395 -0.00001 0.00000 0.00047 0.00047 1.80442 A26 1.59548 -0.00001 0.00000 -0.00035 -0.00035 1.59513 A27 1.76268 0.00005 0.00000 0.00137 0.00138 1.76406 A28 2.07445 -0.00001 0.00000 -0.00006 -0.00006 2.07439 A29 2.08852 0.00000 0.00000 -0.00042 -0.00042 2.08810 A30 2.00195 0.00000 0.00000 -0.00030 -0.00030 2.00165 D1 1.12890 -0.00003 0.00000 0.00125 0.00125 1.13015 D2 -1.64058 0.00000 0.00000 0.00257 0.00257 -1.63800 D3 3.06983 0.00003 0.00000 0.00211 0.00211 3.07194 D4 0.30036 0.00005 0.00000 0.00343 0.00343 0.30379 D5 -0.60187 0.00000 0.00000 0.00087 0.00087 -0.60100 D6 2.91184 0.00003 0.00000 0.00219 0.00219 2.91403 D7 0.00354 -0.00001 0.00000 -0.00353 -0.00353 0.00000 D8 -2.09324 0.00000 0.00000 -0.00345 -0.00345 -2.09669 D9 2.17393 0.00000 0.00000 -0.00323 -0.00323 2.17070 D10 -2.16664 -0.00002 0.00000 -0.00406 -0.00406 -2.17070 D11 2.01977 -0.00001 0.00000 -0.00397 -0.00397 2.01580 D12 0.00375 -0.00001 0.00000 -0.00375 -0.00375 0.00000 D13 2.10070 -0.00002 0.00000 -0.00401 -0.00401 2.09669 D14 0.00393 -0.00001 0.00000 -0.00393 -0.00393 0.00000 D15 -2.01209 -0.00001 0.00000 -0.00371 -0.00371 -2.01580 D16 -1.13235 0.00003 0.00000 0.00220 0.00220 -1.13015 D17 -3.07301 -0.00001 0.00000 0.00106 0.00106 -3.07194 D18 0.59901 0.00004 0.00000 0.00198 0.00198 0.60099 D19 1.63713 0.00000 0.00000 0.00087 0.00087 1.63800 D20 -0.30353 -0.00004 0.00000 -0.00026 -0.00026 -0.30379 D21 -2.91469 0.00001 0.00000 0.00066 0.00066 -2.91404 D22 0.00355 -0.00001 0.00000 -0.00355 -0.00355 0.00000 D23 2.10049 -0.00002 0.00000 -0.00380 -0.00380 2.09669 D24 -2.16693 -0.00001 0.00000 -0.00377 -0.00377 -2.17070 D25 2.17425 -0.00001 0.00000 -0.00355 -0.00355 2.17070 D26 -2.01199 -0.00001 0.00000 -0.00381 -0.00381 -2.01580 D27 0.00377 -0.00001 0.00000 -0.00377 -0.00377 0.00000 D28 -2.09300 -0.00001 0.00000 -0.00369 -0.00369 -2.09669 D29 0.00395 -0.00001 0.00000 -0.00395 -0.00395 0.00000 D30 2.01971 -0.00001 0.00000 -0.00391 -0.00391 2.01580 D31 1.12900 -0.00002 0.00000 0.00115 0.00115 1.13015 D32 -1.64048 0.00001 0.00000 0.00247 0.00247 -1.63800 D33 -0.60183 -0.00003 0.00000 0.00083 0.00083 -0.60099 D34 2.91188 0.00000 0.00000 0.00216 0.00216 2.91404 D35 3.07064 0.00002 0.00000 0.00130 0.00130 3.07194 D36 0.30116 0.00005 0.00000 0.00263 0.00263 0.30379 D37 -1.13223 0.00003 0.00000 0.00207 0.00207 -1.13015 D38 0.59907 0.00001 0.00000 0.00192 0.00192 0.60099 D39 -3.07218 -0.00002 0.00000 0.00023 0.00023 -3.07195 D40 1.63725 0.00001 0.00000 0.00075 0.00075 1.63800 D41 -2.91463 -0.00002 0.00000 0.00059 0.00059 -2.91404 D42 -0.30270 -0.00005 0.00000 -0.00110 -0.00110 -0.30379 Item Value Threshold Converged? 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SMITH Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:42:21 2013.