Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM 1_v2.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity ------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=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; ------------------------------------------------ TS opt+freq via start and end molecule group AM1 ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72473 0.57487 0. C -0.72473 0.57487 0. C -1.50314 -0.50979 0. C -1.03484 -0.6713 2.06792 C 0.28414 -0.65471 1.93347 C 1.50314 -0.50979 0. H 1.18336 1.58052 0. H -1.18336 1.58052 0. H -2.59848 -0.43788 0. H -1.10625 -1.53316 0. H -1.62755 0.24072 2.21991 H -1.62311 -1.59819 2.0363 H 0.87242 0.27218 1.96511 H 0.87685 -1.56672 1.78147 H 1.10625 -1.53316 0. H 2.59848 -0.43788 0. Add virtual bond connecting atoms H15 and H14 Dist= 3.39D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01367 0.0081 2.44146 C 0.85822 -1.19789 2.80775 C 2.18263 -1.198 2.07476 C 3.02772 0.00732 2.44154 C 2.18319 1.21327 2.80775 C 0.8588 1.21341 2.07479 H -0.65323 0.26265 3.30648 H 1.05227 -1.19709 3.91294 H 2.7453 -2.13791 2.31238 H 1.98851 -1.1966 0.96957 H 3.69456 -0.2473 3.30655 H 3.69523 0.2614 1.57684 H 1.98896 1.2125 3.91291 H 2.74617 2.15282 2.56957 H 1.05297 1.21213 0.9696 H 0.29624 2.15335 2.31251 Iteration 1 RMS(Cart)= 0.10115361 RMS(Int)= 0.73958622 Iteration 2 RMS(Cart)= 0.05551857 RMS(Int)= 0.74242348 Iteration 3 RMS(Cart)= 0.04161649 RMS(Int)= 0.75232045 Iteration 4 RMS(Cart)= 0.02409868 RMS(Int)= 0.75968379 Iteration 5 RMS(Cart)= 0.00786832 RMS(Int)= 0.76227153 Iteration 6 RMS(Cart)= 0.00305144 RMS(Int)= 0.76317593 Iteration 7 RMS(Cart)= 0.00122597 RMS(Int)= 0.76348950 Iteration 8 RMS(Cart)= 0.00050639 RMS(Int)= 0.76359669 Iteration 9 RMS(Cart)= 0.00021498 RMS(Int)= 0.76363243 Iteration 10 RMS(Cart)= 0.00009370 RMS(Int)= 0.76364384 Iteration 11 RMS(Cart)= 0.00004182 RMS(Int)= 0.76364718 Iteration 12 RMS(Cart)= 0.00001906 RMS(Int)= 0.76364798 Iteration 13 RMS(Cart)= 0.00000884 RMS(Int)= 0.76364806 Iteration 14 RMS(Cart)= 0.00000415 RMS(Int)= 0.76364799 Iteration 15 RMS(Cart)= 0.00000197 RMS(Int)= 0.76364790 Iteration 16 RMS(Cart)= 0.00000094 RMS(Int)= 0.76364785 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.76364781 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.76364779 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.76364778 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.76364778 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.76364777 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.76364777 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.76364777 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.76364777 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.76364777 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.7391 2.7650 0.0640 0.0259 0.4043 2 2.5229 2.6880 0.1720 0.1651 0.9601 3 2.0887 2.1040 0.0153 0.0153 1.0000 4 2.5229 2.6568 0.1688 0.1339 0.7930 5 2.0887 2.1046 0.0159 0.0159 1.0000 6 4.0184 3.4459 -0.5758 -0.5725 0.9943 7 2.0743 2.0963 0.0220 0.0220 1.0000 8 2.0742 2.0974 0.0231 0.0231 1.0000 9 2.5056 2.7263 0.1807 0.2206 1.2213 10 2.0754 2.0974 0.0219 0.0219 1.0000 11 2.0754 2.0974 0.0220 0.0220 1.0000 12 4.3280 3.6363 -0.7338 -0.6916 0.9426 13 2.0754 2.0979 0.0225 0.0225 1.0000 14 2.0754 2.0981 0.0214 0.0227 1.0592 15 2.0742 2.1110 0.0231 0.0368 1.5902 16 2.0743 2.0963 0.0220 0.0220 1.0000 17 3.3949 4.0494 0.6763 0.6545 0.9678 18 2.1933 2.1641 -0.1165 -0.0291 0.2502 19 1.9987 1.9744 -0.0483 -0.0242 0.5013 20 2.0912 2.0462 -0.0882 -0.0451 0.5114 21 2.1933 2.1232 -0.1216 -0.0701 0.5764 22 1.9987 1.9460 -0.0439 -0.0527 1.1999 23 2.0912 2.0856 -0.0944 -0.0056 0.0593 24 1.5040 1.7276 0.2230 0.2236 1.0025 25 2.1277 2.0615 -0.1068 -0.0663 0.6204 26 2.1491 2.1212 -0.1234 -0.0280 0.2267 27 1.7975 1.7724 0.0576 -0.0251 -0.4349 28 1.4198 1.6065 0.2455 0.1867 0.7606 29 2.0063 2.0123 -0.0672 0.0060 -0.0891 30 1.6906 1.8808 0.1349 0.1902 1.4100 31 1.5234 1.6462 0.1957 0.1227 0.6271 32 1.4888 1.6296 0.2066 0.1408 0.6817 33 2.1418 2.0818 -0.1199 -0.0600 0.5008 34 2.1418 2.0679 -0.1135 -0.0739 0.6511 35 1.9996 2.0175 -0.0661 0.0180 -0.2718 36 2.2343 2.1055 -0.1421 -0.1288 0.9065 37 2.1418 2.0789 -0.1155 -0.0628 0.5443 38 2.1418 2.0161 -0.1145 -0.1257 1.0981 39 1.2512 1.5346 0.3256 0.2834 0.8704 40 1.2116 1.5314 0.3512 0.3198 0.9106 41 1.9996 2.0656 -0.0637 0.0660 -1.0364 42 1.3089 1.5940 0.3206 0.2851 0.8893 43 2.1491 2.1746 -0.1191 0.0254 -0.2136 44 2.1277 2.0146 -0.1075 -0.1131 1.0523 45 1.3166 1.5992 0.2929 0.2826 0.9649 46 2.1356 2.0251 -0.1108 -0.1106 0.9977 47 2.0063 1.9625 -0.0672 -0.0438 0.6523 48 1.7626 1.4121 -0.3676 -0.3505 0.9534 49 1.6344 1.3448 -0.3000 -0.2896 0.9653 50 0.0000 -0.2019 -0.2609 -0.2019 0.7740 51 -3.1416 2.4128 2.3645 5.5544 2.3491 52 -3.1416 -2.8663 0.2471 0.2753 1.1142 53 0.0000 -0.2516 -0.2691 -0.2516 0.9348 54 -1.0634 -0.8146 0.2705 0.2489 0.9201 55 0.0000 0.8068 0.7934 0.8068 1.0169 56 -3.1416 -2.9056 0.2470 0.2360 0.9558 57 2.0782 1.8320 -0.2412 -0.2461 1.0206 58 -3.1416 -2.8298 0.2817 0.3118 1.1067 59 0.0000 -0.2590 -0.2647 -0.2590 0.9784 60 1.3452 1.1294 -0.1283 -0.2158 1.6823 61 3.1416 3.0199 -3.1058 -0.1217 0.0392 62 0.0000 -0.5813 -0.5127 -0.5813 1.1338 63 -1.7964 -1.4447 0.3855 0.3517 0.9123 64 0.0000 0.4458 0.5495 0.4458 0.8113 65 -3.1416 3.1278 0.0010 6.2694 66 -0.9426 -0.7507 0.2100 0.1918 0.9136 67 1.1978 1.3895 0.1990 0.1917 0.9634 68 -3.0794 -2.8690 0.2156 0.2105 0.9760 69 -3.0699 -2.8675 0.2110 0.2024 0.9592 70 -0.9295 -0.7272 0.2000 0.2023 1.0113 71 1.0764 1.2974 0.2167 0.2210 1.0202 72 1.2278 1.3851 0.1794 0.1573 0.8769 73 -2.9149 -2.7578 0.1684 0.1572 0.9334 74 -0.9090 -0.7331 0.1850 0.1759 0.9508 75 -0.0075 -0.2297 -0.2571 -0.2222 0.8641 76 1.5915 1.6266 -0.0021 0.0351 77 -1.5501 -2.0345 -0.5484 -0.4844 0.8833 78 -1.5990 -2.0741 -0.5242 -0.4752 0.9064 79 0.0000 -0.2178 -0.2692 -0.2179 0.8094 80 -3.1416 2.4042 2.3261 5.5458 2.3842 81 1.5426 1.5877 0.0269 0.0451 1.6727 82 -3.1416 -2.8392 0.2820 0.3024 1.0723 83 0.0000 -0.2171 -0.2643 -0.2171 0.8215 84 1.0012 1.0059 0.0437 0.0047 0.1068 85 -1.2829 -1.1700 0.1287 0.1130 0.8779 86 3.0704 3.0880 -3.0703 0.0177 -0.0057 87 -1.0520 -1.1406 0.0132 -0.0886 -6.7014 88 2.9471 2.9668 -3.0434 0.0197 -0.0065 89 1.0172 0.9416 0.0409 -0.0756 -1.8487 90 3.0268 3.0746 -3.0485 0.0478 -0.0157 91 0.7427 0.8988 0.1781 0.1561 0.8765 92 -1.1872 -1.1264 0.1208 0.0608 0.5034 93 1.7224 1.7229 -0.0154 0.0005 -0.0314 94 -1.4192 -1.9340 -0.5496 -0.5148 0.9367 95 -1.4580 -2.0474 -0.5652 -0.5893 1.0427 96 1.6836 1.6504 -0.0315 -0.0332 1.0539 97 0.9230 0.8174 -0.1080 -0.1055 0.9768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4632 1.4495 1.5172 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.4224 1.3351 1.5171 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.1134 1.1053 1.1215 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4059 1.3351 1.5137 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.1137 1.1053 1.1221 calculate D2E/DX2 analyti! ! R6 R(3,4) 1.8235 2.1264 1.5171 calculate D2E/DX2 analyti! ! R7 R(3,9) 1.1093 1.0977 1.1209 calculate D2E/DX2 analyti! ! R8 R(3,10) 1.1099 1.0976 1.1221 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4427 1.3259 1.5171 calculate D2E/DX2 analyti! ! R10 R(4,11) 1.1099 1.0983 1.1215 calculate D2E/DX2 analyti! ! R11 R(4,12) 1.1099 1.0983 1.1215 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.9243 2.2903 1.5137 calculate D2E/DX2 analyti! ! R13 R(5,13) 1.1102 1.0983 1.1221 calculate D2E/DX2 analyti! ! R14 R(5,14) 1.1103 1.0983 1.1209 calculate D2E/DX2 analyti! ! R15 R(6,15) 1.1171 1.0976 1.1221 calculate D2E/DX2 analyti! ! R16 R(6,16) 1.1093 1.0977 1.1209 calculate D2E/DX2 analyti! ! R17 R(14,15) 2.1429 1.7965 2.5123 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 123.9959 125.6653 112.3204 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 113.1276 114.5154 108.9785 calculate D2E/DX2 analyti! ! A3 A(6,1,7) 117.236 119.8193 109.7162 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 121.6486 125.6653 111.7275 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 111.4948 114.5154 109.4807 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 119.4987 119.8193 109.0034 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 98.9854 86.1757 111.7319 calculate D2E/DX2 analyti! ! A8 A(2,3,9) 118.1124 121.909 109.67 calculate D2E/DX2 analyti! ! A9 A(2,3,10) 121.534 123.1366 109.0001 calculate D2E/DX2 analyti! ! A10 A(4,3,9) 101.551 102.9873 109.5922 calculate D2E/DX2 analyti! ! A11 A(4,3,10) 92.0459 81.347 109.4813 calculate D2E/DX2 analyti! ! A12 A(9,3,10) 115.2972 114.9544 107.2575 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 107.7618 96.8643 112.3217 calculate D2E/DX2 analyti! ! A14 A(3,4,11) 94.3184 87.2866 109.7134 calculate D2E/DX2 analyti! ! A15 A(3,4,12) 93.372 85.3043 108.9738 calculate D2E/DX2 analyti! ! A16 A(5,4,11) 119.2786 122.718 108.9826 calculate D2E/DX2 analyti! ! A17 A(5,4,12) 118.4837 122.7159 109.715 calculate D2E/DX2 analyti! ! A18 A(11,4,12) 115.5953 114.5661 106.9913 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 120.634 128.0149 111.7308 calculate D2E/DX2 analyti! ! A20 A(4,5,13) 119.115 122.7159 109.4844 calculate D2E/DX2 analyti! ! A21 A(4,5,14) 115.5135 122.718 109.5965 calculate D2E/DX2 analyti! ! A22 A(6,5,13) 87.9241 71.6887 108.994 calculate D2E/DX2 analyti! ! A23 A(6,5,14) 87.742 69.4183 109.6622 calculate D2E/DX2 analyti! ! A24 A(13,5,14) 118.3493 114.5661 107.2654 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 91.3315 74.9938 111.7346 calculate D2E/DX2 analyti! ! A26 A(1,6,15) 124.5944 123.1366 109.4838 calculate D2E/DX2 analyti! ! A27 A(1,6,16) 115.4303 121.909 109.5953 calculate D2E/DX2 analyti! ! A28 A(5,6,15) 91.6271 75.4364 108.9972 calculate D2E/DX2 analyti! ! A29 A(5,6,16) 116.0273 122.3614 109.6638 calculate D2E/DX2 analyti! ! A30 A(15,6,16) 112.4442 114.9544 107.2584 calculate D2E/DX2 analyti! ! A31 A(5,14,15) 80.9098 100.99 58.8669 calculate D2E/DX2 analyti! ! A32 A(6,15,14) 77.0529 93.6459 59.2662 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) -11.5694 0.0001 -29.8968 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) 138.2441 -179.9999 90.9524 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -164.2283 -179.9998 -151.6889 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) -14.4148 0.0001 -30.8398 calculate D2E/DX2 analyti! ! D5 D(2,1,6,5) -46.6705 -60.9294 -29.9363 calculate D2E/DX2 analyti! ! D6 D(2,1,6,15) 46.2261 0.0001 90.9117 calculate D2E/DX2 analyti! ! D7 D(2,1,6,16) -166.4762 -180.0 -151.7013 calculate D2E/DX2 analyti! ! D8 D(7,1,6,5) 104.9673 119.0706 91.4346 calculate D2E/DX2 analyti! ! D9 D(7,1,6,15) -162.1361 -180.0 -147.7175 calculate D2E/DX2 analyti! ! D10 D(7,1,6,16) -14.8384 -0.0001 -30.3305 calculate D2E/DX2 analyti! ! D11 D(1,2,3,4) 64.7078 77.0731 62.373 calculate D2E/DX2 analyti! ! D12 D(1,2,3,9) 173.0274 179.9999 -175.9028 calculate D2E/DX2 analyti! ! D13 D(1,2,3,10) -33.3073 0.0 -58.7549 calculate D2E/DX2 analyti! ! D14 D(8,2,3,4) -82.7768 -102.9269 -58.7536 calculate D2E/DX2 analyti! ! D15 D(8,2,3,9) 25.5429 0.0 62.9706 calculate D2E/DX2 analyti! ! D16 D(8,2,3,10) 179.2082 -179.9999 -179.8814 calculate D2E/DX2 analyti! ! D17 D(2,3,4,5) -43.0139 -54.0059 -29.9422 calculate D2E/DX2 analyti! ! D18 D(2,3,4,11) 79.6144 68.631 91.4327 calculate D2E/DX2 analyti! ! D19 D(2,3,4,12) -164.3811 -176.4395 -151.7305 calculate D2E/DX2 analyti! ! D20 D(9,3,4,5) -164.2949 -175.8926 -151.7113 calculate D2E/DX2 analyti! ! D21 D(9,3,4,11) -41.6667 -53.2557 -30.3363 calculate D2E/DX2 analyti! ! D22 D(9,3,4,12) 74.3378 61.6738 86.5004 calculate D2E/DX2 analyti! ! D23 D(10,3,4,5) 79.3632 70.3505 90.906 calculate D2E/DX2 analyti! ! D24 D(10,3,4,11) -158.0085 -167.0127 -147.7191 calculate D2E/DX2 analyti! ! D25 D(10,3,4,12) -42.004 -52.0831 -30.8823 calculate D2E/DX2 analyti! ! D26 D(3,4,5,6) -13.1591 -0.4293 -29.8918 calculate D2E/DX2 analyti! ! D27 D(3,4,5,13) 93.1984 91.1856 90.9502 calculate D2E/DX2 analyti! ! D28 D(3,4,5,14) -116.568 -88.8157 -151.6532 calculate D2E/DX2 analyti! ! D29 D(11,4,5,6) -118.8383 -91.6133 -151.6841 calculate D2E/DX2 analyti! ! D30 D(11,4,5,13) -12.4808 0.0016 -30.8422 calculate D2E/DX2 analyti! ! D31 D(11,4,5,14) 137.7529 -179.9998 86.5544 calculate D2E/DX2 analyti! ! D32 D(12,4,5,6) 90.968 88.3862 91.4732 calculate D2E/DX2 analyti! ! D33 D(12,4,5,13) -162.6745 -179.9988 -147.6848 calculate D2E/DX2 analyti! ! D34 D(12,4,5,14) -12.4408 -0.0002 -30.2882 calculate D2E/DX2 analyti! ! D35 D(4,5,6,1) 57.6335 57.3664 62.3688 calculate D2E/DX2 analyti! ! D36 D(4,5,6,15) -67.0335 -73.5054 -58.7619 calculate D2E/DX2 analyti! ! D37 D(4,5,6,16) 176.9318 175.9204 -175.9056 calculate D2E/DX2 analyti! ! D38 D(13,5,6,1) -65.3494 -60.2731 -58.7582 calculate D2E/DX2 analyti! ! D39 D(13,5,6,15) 169.9836 168.8551 -179.8889 calculate D2E/DX2 analyti! ! D40 D(13,5,6,16) 53.9489 58.2809 62.9674 calculate D2E/DX2 analyti! ! D41 D(14,5,6,1) 176.1638 173.4246 -175.9077 calculate D2E/DX2 analyti! ! D42 D(14,5,6,15) 51.4967 42.5529 62.9616 calculate D2E/DX2 analyti! ! D43 D(14,5,6,16) -64.538 -68.0213 -54.1821 calculate D2E/DX2 analyti! ! D44 D(4,5,14,15) 98.7162 98.6886 96.9248 calculate D2E/DX2 analyti! ! D45 D(13,5,14,15) -110.8112 -81.3127 -144.2973 calculate D2E/DX2 analyti! ! D46 D(1,6,15,14) -117.3061 -83.5395 -148.3047 calculate D2E/DX2 analyti! ! D47 D(16,6,15,14) 94.5585 96.4606 92.851 calculate D2E/DX2 analyti! ! D48 D(5,14,15,6) 46.8346 52.8814 40.5006 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683571 0.551384 -0.268775 2 6 0 -0.774437 0.654260 -0.202075 3 6 0 -1.578691 -0.455465 0.111367 4 6 0 -1.013371 -0.743100 1.820977 5 6 0 0.422984 -0.609282 1.837945 6 6 0 1.423694 -0.571400 0.194796 7 1 0 1.193187 1.541114 -0.248793 8 1 0 -1.097699 1.672322 0.113150 9 1 0 -2.664916 -0.287968 0.261808 10 1 0 -1.295599 -1.483245 -0.197426 11 1 0 -1.638986 0.065459 2.253025 12 1 0 -1.450563 -1.762370 1.863686 13 1 0 0.870831 0.375731 2.086309 14 1 0 0.985649 -1.527447 2.108225 15 1 0 1.165136 -1.635840 -0.024357 16 1 0 2.517118 -0.413021 0.294323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463154 0.000000 3 C 2.505212 1.405902 0.000000 4 C 2.987033 2.470312 1.823482 0.000000 5 C 2.419364 2.681797 2.647912 1.442675 0.000000 6 C 1.422436 2.547848 3.005781 2.934831 1.924265 7 H 1.113406 2.158758 3.435018 3.790841 3.093847 8 H 2.138993 1.113694 2.181475 2.959399 3.239306 9 H 3.492620 2.162612 1.109311 2.316410 3.481749 10 H 2.839352 2.200127 1.109877 2.168275 2.803582 11 H 3.462639 2.668642 2.204926 1.109877 2.208911 12 H 3.802023 3.250325 2.189758 1.109897 2.200103 13 H 2.369037 2.832169 3.254450 2.207352 1.110181 14 H 3.172210 3.632524 3.422343 2.166516 1.110257 15 H 2.252908 3.006341 2.990033 2.991343 2.252284 16 H 2.146870 3.495688 4.100114 3.860567 2.608963 6 7 8 9 10 6 C 0.000000 7 H 2.170857 0.000000 8 H 3.376148 2.323010 0.000000 9 H 4.098970 4.300141 2.514161 0.000000 10 H 2.894797 3.917070 3.176983 1.874730 0.000000 11 H 3.744584 4.056828 2.730213 2.267684 2.919094 12 H 3.530575 4.729163 3.871175 2.492896 2.085691 13 H 2.186443 2.629587 3.074022 4.033709 3.655770 14 H 2.183373 3.874877 4.308036 4.274598 3.243774 15 H 1.117100 3.184995 4.010394 4.070375 2.471528 16 H 1.109309 2.422068 4.177126 5.183645 3.990490 11 12 13 14 15 11 H 0.000000 12 H 1.878310 0.000000 13 H 2.534412 3.163844 0.000000 14 H 3.073602 2.459699 1.906764 0.000000 15 H 3.992993 3.228405 2.930520 2.142865 0.000000 16 H 4.619379 4.475057 2.558047 2.622514 1.850595 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 1.106995 -0.928685 -0.158580 2 6 0 -0.300367 -1.321360 -0.235776 3 6 0 -1.288661 -0.678568 0.530157 4 6 0 -1.186366 0.984464 -0.210754 5 6 0 0.209936 1.307726 -0.375535 6 6 0 1.569002 0.252297 0.485746 7 1 0 1.717219 -1.320106 -1.003617 8 1 0 -0.558998 -1.716687 -1.244310 9 1 0 -2.349700 -0.941169 0.340922 10 1 0 -1.071469 -0.283529 1.544355 11 1 0 -1.790258 0.715992 -1.102419 12 1 0 -1.745427 1.461085 0.621204 13 1 0 0.705811 1.083331 -1.343139 14 1 0 0.572587 2.175927 0.213857 15 1 0 1.238560 0.593936 1.496688 16 1 0 2.618444 0.535974 0.264916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8204566 3.9316111 2.6179280 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8333244124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.132397801302 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0062 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.65D-02 Max=9.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.24D-03 Max=3.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.57D-04 Max=6.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.41D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.12D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.10D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.72D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=7.05D-08 Max=5.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.25D-08 Max=9.30D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37462 -1.13762 -1.11022 -0.88305 -0.81165 Alpha occ. eigenvalues -- -0.68161 -0.61555 -0.58317 -0.52072 -0.50597 Alpha occ. eigenvalues -- -0.49412 -0.48374 -0.45369 -0.43078 -0.42299 Alpha occ. eigenvalues -- -0.35277 -0.30661 Alpha virt. eigenvalues -- 0.02565 0.05182 0.11571 0.14988 0.15180 Alpha virt. eigenvalues -- 0.15446 0.16030 0.16165 0.16680 0.17971 Alpha virt. eigenvalues -- 0.18412 0.18691 0.19143 0.19540 0.19850 Alpha virt. eigenvalues -- 0.21364 0.21835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175296 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198665 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.203458 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.192755 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155202 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.886856 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875865 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900876 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.896653 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898726 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.893119 0.000000 0.000000 0.000000 14 H 0.000000 0.900425 0.000000 0.000000 15 H 0.000000 0.000000 0.896657 0.000000 16 H 0.000000 0.000000 0.000000 0.894156 Mulliken charges: 1 1 C -0.175296 2 C -0.198665 3 C -0.137562 4 C -0.203458 5 C -0.192755 6 C -0.155202 7 H 0.113144 8 H 0.124135 9 H 0.099124 10 H 0.103347 11 H 0.106270 12 H 0.101274 13 H 0.106881 14 H 0.099575 15 H 0.103343 16 H 0.105844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062152 2 C -0.074529 3 C 0.064909 4 C 0.004086 5 C 0.013701 6 C 0.053985 APT charges: 1 1 C -0.175296 2 C -0.198665 3 C -0.137562 4 C -0.203458 5 C -0.192755 6 C -0.155202 7 H 0.113144 8 H 0.124135 9 H 0.099124 10 H 0.103347 11 H 0.106270 12 H 0.101274 13 H 0.106881 14 H 0.099575 15 H 0.103343 16 H 0.105844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062152 2 C -0.074529 3 C 0.064909 4 C 0.004086 5 C 0.013701 6 C 0.053985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1879 Y= 1.1517 Z= -0.1883 Tot= 1.1821 N-N= 1.438333244124D+02 E-N=-2.436901365889D+02 KE=-2.137393793059D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.893 1.312 46.115 1.809 3.239 28.547 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.091322386 0.021044524 0.004126698 2 6 0.110683049 0.012687696 -0.002303453 3 6 0.011069245 -0.020192665 0.050248168 4 6 -0.015772842 0.010935407 -0.055591775 5 6 0.040439477 -0.009901658 -0.009880725 6 6 -0.043358689 -0.009252271 0.009567184 7 1 -0.000126001 -0.008421294 -0.008536679 8 1 -0.006501148 -0.005714761 -0.019444873 9 1 0.001568061 -0.001090919 -0.008548863 10 1 -0.004332722 0.005728840 -0.019084869 11 1 0.007851051 -0.005029369 0.012421371 12 1 0.005687187 0.000585282 0.016525789 13 1 -0.007679302 -0.005960938 0.019043870 14 1 -0.003557080 0.005109858 0.015714150 15 1 0.002148070 0.010850694 -0.012643523 16 1 -0.006795971 -0.001378428 0.008387531 ------------------------------------------------------------------- Cartesian Forces: Max 0.110683049 RMS 0.026770132 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101255349 RMS 0.013074660 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02423 -0.00905 -0.00471 0.00494 0.00682 Eigenvalues --- 0.01379 0.01616 0.02032 0.02145 0.03000 Eigenvalues --- 0.03299 0.03652 0.03807 0.04363 0.04593 Eigenvalues --- 0.04802 0.04923 0.05296 0.06055 0.06500 Eigenvalues --- 0.07118 0.07689 0.09647 0.10501 0.11432 Eigenvalues --- 0.12723 0.14873 0.17929 0.28608 0.31597 Eigenvalues --- 0.32351 0.33272 0.33501 0.33816 0.34024 Eigenvalues --- 0.34742 0.35391 0.35720 0.38935 0.49737 Eigenvalues --- 0.52993 0.586091000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 R17 D16 D33 1 0.44594 0.35836 0.28111 0.22924 -0.21202 D2 D32 D34 D24 D14 1 -0.20276 -0.18104 -0.16638 0.14834 0.14399 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02030 0.02030 0.02832 -0.00905 2 R2 0.06180 0.06180 -0.02277 -0.02423 3 R3 0.00561 0.00561 -0.00014 -0.00471 4 R4 0.05925 0.05925 0.00568 0.00494 5 R5 0.00581 0.00581 -0.00546 0.00682 6 R6 -0.20907 -0.20907 0.00674 0.01379 7 R7 0.00803 0.00803 -0.00026 0.01616 8 R8 0.00846 0.00846 0.00014 0.02032 9 R9 0.06942 0.06942 -0.00160 0.02145 10 R10 0.00803 0.00803 0.00177 0.03000 11 R11 0.00804 0.00804 0.00003 0.03299 12 R12 -0.26661 -0.26661 -0.00381 0.03652 13 R13 0.00824 0.00824 -0.00320 0.03807 14 R14 0.00716 0.00716 -0.00456 0.04363 15 R15 0.00917 0.00917 -0.00014 0.04593 16 R16 0.00803 0.00803 0.00032 0.04802 17 R17 0.24670 0.24670 0.00238 0.04923 18 A1 -0.03780 -0.03780 -0.00056 0.05296 19 A2 -0.01396 -0.01396 0.00183 0.06055 20 A3 -0.02665 -0.02665 -0.00233 0.06500 21 A4 -0.04436 -0.04436 0.00421 0.07118 22 A5 -0.01566 -0.01566 0.00479 0.07689 23 A6 -0.03354 -0.03354 -0.00874 0.09647 24 A7 0.07794 0.07794 -0.00019 0.10501 25 A8 -0.03095 -0.03095 -0.01100 0.11432 26 A9 -0.03688 -0.03688 -0.00143 0.12723 27 A10 0.01678 0.01678 -0.00360 0.14873 28 A11 0.08508 0.08508 0.00809 0.17929 29 A12 -0.01246 -0.01246 -0.00118 0.28608 30 A13 0.05301 0.05301 0.00673 0.31597 31 A14 0.06620 0.06620 0.01863 0.32351 32 A15 0.07192 0.07192 -0.00012 0.33272 33 A16 -0.04142 -0.04142 0.00003 0.33501 34 A17 -0.04064 -0.04064 -0.00160 0.33816 35 A18 -0.01318 -0.01318 -0.00596 0.34024 36 A19 -0.04909 -0.04909 -0.01219 0.34742 37 A20 -0.03838 -0.03838 -0.00350 0.35391 38 A21 -0.04269 -0.04269 -0.00908 0.35720 39 A22 0.11471 0.11471 -0.03816 0.38935 40 A23 0.12586 0.12586 -0.02109 0.49737 41 A24 -0.01725 -0.01725 -0.01197 0.52993 42 A25 0.10939 0.10939 -0.01464 0.58609 43 A26 -0.03951 -0.03951 0.000001000.00000 44 A27 -0.03731 -0.03731 0.000001000.00000 45 A28 0.10162 0.10162 0.000001000.00000 46 A29 -0.03883 -0.03883 0.000001000.00000 47 A30 -0.02181 -0.02181 0.000001000.00000 48 A31 -0.13268 -0.13268 0.000001000.00000 49 A32 -0.10411 -0.10411 0.000001000.00000 50 D1 -0.09335 -0.09335 0.000001000.00000 51 D2 -0.27819 -0.27819 0.000001000.00000 52 D3 0.09080 0.09080 0.000001000.00000 53 D4 -0.09404 -0.09404 0.000001000.00000 54 D5 0.09793 0.09793 0.000001000.00000 55 D6 0.29489 0.29489 0.000001000.00000 56 D7 0.09223 0.09223 0.000001000.00000 57 D8 -0.09016 -0.09016 0.000001000.00000 58 D9 0.10681 0.10681 0.000001000.00000 59 D10 -0.09585 -0.09585 0.000001000.00000 60 D11 -0.05192 -0.05192 0.000001000.00000 61 D12 0.00527 0.00527 0.000001000.00000 62 D13 -0.19486 -0.19486 0.000001000.00000 63 D14 0.14247 0.14247 0.000001000.00000 64 D15 0.19966 0.19966 0.000001000.00000 65 D16 -0.00047 -0.00047 0.000001000.00000 66 D17 0.07454 0.07454 0.000001000.00000 67 D18 0.07337 0.07337 0.000001000.00000 68 D19 0.07497 0.07497 0.000001000.00000 69 D20 0.07623 0.07623 0.000001000.00000 70 D21 0.07507 0.07507 0.000001000.00000 71 D22 0.07667 0.07667 0.000001000.00000 72 D23 0.06579 0.06579 0.000001000.00000 73 D24 0.06463 0.06463 0.000001000.00000 74 D25 0.06623 0.06623 0.000001000.00000 75 D26 -0.09209 -0.09209 0.000001000.00000 76 D27 -0.00015 -0.00015 0.000001000.00000 77 D28 -0.19671 -0.19671 0.000001000.00000 78 D29 -0.18996 -0.18996 0.000001000.00000 79 D30 -0.09802 -0.09802 0.000001000.00000 80 D31 -0.29459 -0.29459 0.000001000.00000 81 D32 0.01132 0.01132 0.000001000.00000 82 D33 0.10326 0.10326 0.000001000.00000 83 D34 -0.09331 -0.09331 0.000001000.00000 84 D35 0.01626 0.01626 0.000001000.00000 85 D36 0.04543 0.04543 0.000001000.00000 86 D37 0.02425 0.02425 0.000001000.00000 87 D38 0.00121 0.00121 0.000001000.00000 88 D39 0.03038 0.03038 0.000001000.00000 89 D40 0.00921 0.00921 0.000001000.00000 90 D41 0.03379 0.03379 0.000001000.00000 91 D42 0.06296 0.06296 0.000001000.00000 92 D43 0.04178 0.04178 0.000001000.00000 93 D44 -0.00409 -0.00409 0.000001000.00000 94 D45 -0.20559 -0.20559 0.000001000.00000 95 D46 -0.21075 -0.21075 0.000001000.00000 96 D47 -0.00912 -0.00912 0.000001000.00000 97 D48 -0.03936 -0.03936 0.000001000.00000 RFO step: Lambda0=2.415466164D-02 Lambda=-4.15435679D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.04460596 RMS(Int)= 0.00241781 Iteration 2 RMS(Cart)= 0.00215574 RMS(Int)= 0.00095774 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00095774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76496 -0.10126 0.00000 -0.08878 -0.08820 2.67676 R2 2.68802 0.00379 0.00000 -0.00112 -0.00108 2.68694 R3 2.10403 -0.00770 0.00000 -0.00676 -0.00676 2.09728 R4 2.65677 0.01561 0.00000 0.02180 0.02236 2.67913 R5 2.10458 -0.00884 0.00000 -0.00841 -0.00841 2.09616 R6 3.44588 -0.01089 0.00000 -0.15292 -0.15267 3.29322 R7 2.09629 -0.00286 0.00000 0.00025 0.00025 2.09654 R8 2.09736 -0.00110 0.00000 0.00440 0.00440 2.10177 R9 2.72626 -0.00947 0.00000 0.00966 0.00909 2.73535 R10 2.09736 -0.00325 0.00000 0.00254 0.00254 2.09990 R11 2.09740 -0.00214 0.00000 0.00419 0.00419 2.10159 R12 3.63633 -0.01362 0.00000 0.08557 0.08463 3.72096 R13 2.09794 -0.00413 0.00000 -0.00813 -0.00813 2.08980 R14 2.09808 -0.01217 0.00000 -0.01049 -0.01052 2.08757 R15 2.11101 -0.01322 0.00000 -0.01152 -0.01138 2.09963 R16 2.09629 -0.00614 0.00000 -0.00852 -0.00852 2.08777 R17 4.04943 0.00632 0.00000 -0.14961 -0.14939 3.90003 A1 2.16414 -0.00203 0.00000 -0.00126 -0.00305 2.16109 A2 1.97445 0.00311 0.00000 0.03919 0.03629 2.01074 A3 2.04615 0.00164 0.00000 0.01664 0.01380 2.05995 A4 2.12317 -0.00734 0.00000 -0.00172 -0.00234 2.12083 A5 1.94595 0.00829 0.00000 0.04595 0.04359 1.98954 A6 2.08565 0.00193 0.00000 0.01191 0.00885 2.09449 A7 1.72762 0.01766 0.00000 0.01229 0.01235 1.73997 A8 2.06145 -0.00351 0.00000 -0.01285 -0.01374 2.04771 A9 2.12117 -0.00660 0.00000 -0.01832 -0.01862 2.10255 A10 1.77240 -0.00075 0.00000 0.03353 0.03349 1.80589 A11 1.60650 0.00436 0.00000 0.01416 0.01452 1.62102 A12 2.01232 0.00039 0.00000 0.00487 0.00394 2.01625 A13 1.88080 -0.00544 0.00000 -0.00219 -0.00320 1.87760 A14 1.64617 0.01222 0.00000 0.02746 0.02773 1.67390 A15 1.62965 0.00807 0.00000 0.01939 0.02005 1.64970 A16 2.08180 -0.00377 0.00000 -0.00957 -0.00953 2.07227 A17 2.06793 -0.00413 0.00000 -0.02097 -0.02120 2.04673 A18 2.01752 0.00090 0.00000 0.00955 0.00875 2.02627 A19 2.10546 -0.02324 0.00000 -0.02204 -0.02337 2.08209 A20 2.07895 0.00042 0.00000 0.02229 0.02025 2.09919 A21 2.01609 -0.00277 0.00000 0.01006 0.00880 2.02489 A22 1.53457 0.01239 0.00000 -0.04277 -0.04120 1.49336 A23 1.53139 0.01471 0.00000 -0.03664 -0.03639 1.49500 A24 2.06559 0.00083 0.00000 0.02259 0.01981 2.08540 A25 1.59403 0.02037 0.00000 -0.03982 -0.03885 1.55519 A26 2.17458 -0.00151 0.00000 0.02304 0.01934 2.19393 A27 2.01464 -0.00412 0.00000 0.01692 0.01589 2.03053 A28 1.59920 -0.00169 0.00000 -0.06220 -0.06175 1.53744 A29 2.02506 -0.01139 0.00000 0.00818 0.00847 2.03353 A30 1.96252 0.00095 0.00000 0.01330 0.01223 1.97475 A31 1.41214 -0.01172 0.00000 0.04590 0.04570 1.45785 A32 1.34483 0.00400 0.00000 0.06640 0.06705 1.41188 D1 -0.20192 0.00296 0.00000 0.09009 0.09047 -0.11145 D2 2.41281 0.00942 0.00000 0.20038 0.20196 2.61478 D3 -2.86633 -0.00378 0.00000 -0.03927 -0.04000 -2.90632 D4 -0.25159 0.00268 0.00000 0.07103 0.07149 -0.18009 D5 -0.81455 -0.00722 0.00000 -0.05730 -0.05646 -0.87101 D6 0.80680 0.00472 0.00000 -0.15915 -0.15933 0.64747 D7 -2.90556 -0.00435 0.00000 -0.04940 -0.04885 -2.95441 D8 1.83202 0.00008 0.00000 0.08217 0.08280 1.91482 D9 -2.82981 0.01202 0.00000 -0.01968 -0.02007 -2.84988 D10 -0.25898 0.00295 0.00000 0.09007 0.09040 -0.16858 D11 1.12936 0.00318 0.00000 0.02084 0.02098 1.15034 D12 3.01990 0.01195 0.00000 0.06371 0.06334 3.08324 D13 -0.58132 -0.01176 0.00000 0.00048 0.00061 -0.58072 D14 -1.44473 -0.00529 0.00000 -0.10727 -0.10678 -1.55150 D15 0.44581 0.00348 0.00000 -0.06440 -0.06441 0.38139 D16 3.12777 -0.02023 0.00000 -0.12763 -0.12715 3.00063 D17 -0.75073 0.00048 0.00000 -0.05179 -0.05204 -0.80277 D18 1.38953 0.00000 0.00000 -0.05110 -0.05138 1.33815 D19 -2.86899 0.00308 0.00000 -0.03648 -0.03646 -2.90546 D20 -2.86749 -0.00147 0.00000 -0.05257 -0.05266 -2.92015 D21 -0.72722 -0.00194 0.00000 -0.05188 -0.05201 -0.77923 D22 1.29744 0.00113 0.00000 -0.03726 -0.03709 1.26035 D23 1.38515 -0.00283 0.00000 -0.06580 -0.06602 1.31913 D24 -2.75777 -0.00331 0.00000 -0.06511 -0.06537 -2.82314 D25 -0.73311 -0.00024 0.00000 -0.05049 -0.05045 -0.78356 D26 -0.22967 0.00492 0.00000 0.05814 0.05770 -0.17197 D27 1.62662 0.00488 0.00000 -0.00035 -0.00103 1.62559 D28 -2.03449 0.00214 0.00000 0.11326 0.11356 -1.92094 D29 -2.07412 -0.00481 0.00000 0.03006 0.03002 -2.04410 D30 -0.21783 -0.00485 0.00000 -0.02842 -0.02871 -0.24654 D31 2.40424 -0.00759 0.00000 0.08519 0.08587 2.49011 D32 1.58769 0.00942 0.00000 0.07079 0.07035 1.65804 D33 -2.83921 0.00938 0.00000 0.01230 0.01162 -2.82759 D34 -0.21713 0.00665 0.00000 0.12592 0.12620 -0.09093 D35 1.00589 -0.00187 0.00000 -0.00627 -0.00566 1.00023 D36 -1.16996 -0.00130 0.00000 -0.02436 -0.02487 -1.19483 D37 3.08804 0.00163 0.00000 -0.00713 -0.00707 3.08097 D38 -1.14056 -0.00290 0.00000 0.00343 0.00397 -1.13660 D39 2.96677 -0.00234 0.00000 -0.01465 -0.01524 2.95153 D40 0.94159 0.00059 0.00000 0.00258 0.00256 0.94415 D41 3.07464 -0.00202 0.00000 -0.02428 -0.02358 3.05106 D42 0.89879 -0.00145 0.00000 -0.04236 -0.04278 0.85600 D43 -1.12640 0.00148 0.00000 -0.02513 -0.02498 -1.15138 D44 1.72292 -0.01600 0.00000 -0.03886 -0.03944 1.68348 D45 -1.93402 -0.01883 0.00000 0.07379 0.07435 -1.85967 D46 -2.04738 -0.01946 0.00000 0.09849 0.09929 -1.94809 D47 1.65036 -0.00921 0.00000 -0.00935 -0.00912 1.64124 D48 0.81742 -0.00520 0.00000 0.00479 0.00370 0.82112 Item Value Threshold Converged? Maximum Force 0.101255 0.000450 NO RMS Force 0.013075 0.000300 NO Maximum Displacement 0.165838 0.001800 NO RMS Displacement 0.044674 0.001200 NO Predicted change in Energy=-1.183626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668601 0.587255 -0.211842 2 6 0 -0.744981 0.659401 -0.157122 3 6 0 -1.533200 -0.475462 0.160330 4 6 0 -1.036686 -0.724819 1.812081 5 6 0 0.406891 -0.627157 1.854113 6 6 0 1.417652 -0.560860 0.165588 7 1 0 1.191243 1.566014 -0.236339 8 1 0 -1.137451 1.678854 0.035492 9 1 0 -2.629907 -0.327782 0.239639 10 1 0 -1.207841 -1.492744 -0.149962 11 1 0 -1.640845 0.104111 2.239490 12 1 0 -1.480915 -1.741778 1.884574 13 1 0 0.893894 0.338780 2.083801 14 1 0 0.950952 -1.569395 2.045242 15 1 0 1.119483 -1.616491 -0.011136 16 1 0 2.511016 -0.426797 0.250236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416479 0.000000 3 C 2.473016 1.417737 0.000000 4 C 2.953948 2.424648 1.742695 0.000000 5 C 2.410697 2.650869 2.579896 1.447487 0.000000 6 C 1.421865 2.504029 2.952092 2.960000 1.969048 7 H 1.109830 2.139436 3.427471 3.795735 3.129728 8 H 2.124756 1.109242 2.193919 2.990663 3.318142 9 H 3.452721 2.164461 1.109444 2.273448 3.452288 10 H 2.802010 2.201367 1.112206 2.113910 2.715311 11 H 3.402352 2.618142 2.161110 1.111221 2.208278 12 H 3.799971 3.236631 2.139931 1.112115 2.192515 13 H 2.320016 2.794717 3.202110 2.220858 1.105876 14 H 3.134532 3.562882 3.304632 2.172183 1.104692 15 H 2.258334 2.945712 2.892762 2.961125 2.228390 16 H 2.153210 3.456484 4.045508 3.887720 2.653282 6 7 8 9 10 6 C 0.000000 7 H 2.176327 0.000000 8 H 3.400265 2.347220 0.000000 9 H 4.054941 4.291177 2.509121 0.000000 10 H 2.803782 3.888324 3.177795 1.879148 0.000000 11 H 3.754685 4.035791 2.755146 2.272483 2.906358 12 H 3.570879 4.751861 3.903562 2.454664 2.067830 13 H 2.182479 2.641508 3.180838 4.032667 3.572319 14 H 2.183587 3.885118 4.353349 4.198137 3.079802 15 H 1.111077 3.191270 3.994399 3.972604 2.334742 16 H 1.104799 2.439232 4.217961 5.141887 3.889254 11 12 13 14 15 11 H 0.000000 12 H 1.886491 0.000000 13 H 2.550335 3.163563 0.000000 14 H 3.091241 2.443258 1.909418 0.000000 15 H 3.955401 3.220479 2.874497 2.063809 0.000000 16 H 4.634323 4.509518 2.561865 2.638442 1.849338 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 1.139904 -0.852363 -0.188375 2 6 0 -0.199621 -1.311839 -0.219489 3 6 0 -1.214657 -0.689357 0.550054 4 6 0 -1.260875 0.868194 -0.230257 5 6 0 0.105908 1.315535 -0.394604 6 6 0 1.557471 0.323974 0.492484 7 1 0 1.795069 -1.250915 -0.990645 8 1 0 -0.464913 -1.866349 -1.142829 9 1 0 -2.250052 -1.069370 0.430000 10 1 0 -0.978510 -0.247387 1.542979 11 1 0 -1.823816 0.530305 -1.126773 12 1 0 -1.861834 1.350250 0.571784 13 1 0 0.652165 1.105806 -1.332996 14 1 0 0.416019 2.167738 0.236211 15 1 0 1.160157 0.685904 1.464925 16 1 0 2.586940 0.669156 0.288464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9598564 3.9537151 2.6777756 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5264197848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 0.009573 -0.002995 -0.031017 Ang= 3.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120902644576 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059458253 0.014999316 -0.009424542 2 6 0.074044006 0.019258051 -0.011203786 3 6 0.011090415 -0.018174895 0.053795795 4 6 -0.016358657 0.009824983 -0.056687333 5 6 0.039366663 -0.010072373 -0.011355798 6 6 -0.038871592 -0.007028280 0.018211769 7 1 0.001014296 -0.006392621 -0.005867667 8 1 -0.005789898 -0.006015558 -0.014047816 9 1 0.000952093 -0.001524446 -0.008761403 10 1 -0.005228034 0.005062630 -0.022069624 11 1 0.007175405 -0.005486352 0.015385138 12 1 0.004556608 0.000557631 0.019341931 13 1 -0.007506192 -0.005009778 0.022854185 14 1 -0.002319653 0.002716046 0.020086455 15 1 0.002057098 0.008216839 -0.018095198 16 1 -0.004724304 -0.000931193 0.007837894 ------------------------------------------------------------------- Cartesian Forces: Max 0.074044006 RMS 0.022176263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066692561 RMS 0.010476397 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.01781 -0.01520 -0.00375 0.00514 0.00701 Eigenvalues --- 0.01382 0.01593 0.02025 0.02141 0.02999 Eigenvalues --- 0.03292 0.03657 0.03805 0.04365 0.04590 Eigenvalues --- 0.04799 0.04923 0.05285 0.06040 0.06492 Eigenvalues --- 0.07109 0.07674 0.09614 0.10487 0.11359 Eigenvalues --- 0.12748 0.14846 0.17874 0.28594 0.31589 Eigenvalues --- 0.32373 0.33271 0.33501 0.33814 0.34025 Eigenvalues --- 0.34743 0.35394 0.35732 0.39087 0.49779 Eigenvalues --- 0.52989 0.586731000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R6 R17 D33 D16 1 0.39932 0.34052 0.30652 -0.22262 0.20350 D2 D27 D32 D24 D14 1 -0.19637 -0.17654 -0.17243 0.15931 0.15426 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00600 -0.00600 -0.03855 -0.01520 2 R2 0.06595 -0.06595 -0.01732 -0.01781 3 R3 0.00501 -0.00501 -0.00250 -0.00375 4 R4 0.06359 -0.06359 0.00473 0.00514 5 R5 0.00499 -0.00499 -0.00464 0.00701 6 R6 -0.24668 0.24668 0.00563 0.01382 7 R7 0.00862 -0.00862 0.00117 0.01593 8 R8 0.00968 -0.00968 0.00067 0.02025 9 R9 0.07849 -0.07849 -0.00171 0.02141 10 R10 0.00895 -0.00895 0.00211 0.02999 11 R11 0.00920 -0.00920 -0.00024 0.03292 12 R12 -0.26685 0.26685 -0.00241 0.03657 13 R13 0.00762 -0.00762 -0.00269 0.03805 14 R14 0.00665 -0.00665 -0.00335 0.04365 15 R15 0.00869 -0.00869 -0.00137 0.04590 16 R16 0.00735 -0.00735 0.00058 0.04799 17 R17 0.23890 -0.23890 0.00147 0.04923 18 A1 -0.03039 0.03039 -0.00093 0.05285 19 A2 -0.00350 0.00350 0.00287 0.06040 20 A3 -0.01904 0.01904 -0.00163 0.06492 21 A4 -0.04228 0.04228 0.00232 0.07109 22 A5 -0.00820 0.00820 0.00514 0.07674 23 A6 -0.02119 0.02119 -0.00877 0.09614 24 A7 0.08626 -0.08626 0.00244 0.10487 25 A8 -0.03855 0.03855 -0.01094 0.11359 26 A9 -0.04459 0.04459 0.00071 0.12748 27 A10 0.01670 -0.01670 -0.00407 0.14846 28 A11 0.09090 -0.09090 0.01273 0.17874 29 A12 -0.01557 0.01557 -0.00030 0.28594 30 A13 0.06225 -0.06225 0.00223 0.31589 31 A14 0.06990 -0.06990 0.01391 0.32373 32 A15 0.07658 -0.07658 -0.00008 0.33271 33 A16 -0.04799 0.04799 0.00013 0.33501 34 A17 -0.04879 0.04879 -0.00160 0.33814 35 A18 -0.01616 0.01616 -0.00420 0.34025 36 A19 -0.05400 0.05400 -0.00935 0.34743 37 A20 -0.03010 0.03010 -0.00172 0.35394 38 A21 -0.04193 0.04193 -0.00647 0.35732 39 A22 0.11080 -0.11080 -0.02743 0.39087 40 A23 0.12624 -0.12624 -0.01568 0.49779 41 A24 -0.00175 0.00175 -0.00749 0.52989 42 A25 0.10817 -0.10817 -0.00630 0.58673 43 A26 -0.02258 0.02258 0.000001000.00000 44 A27 -0.03630 0.03630 0.000001000.00000 45 A28 0.09919 -0.09919 0.000001000.00000 46 A29 -0.04203 0.04203 0.000001000.00000 47 A30 -0.01807 0.01807 0.000001000.00000 48 A31 -0.13215 0.13215 0.000001000.00000 49 A32 -0.10218 0.10218 0.000001000.00000 50 D1 -0.08090 0.08090 0.000001000.00000 51 D2 -0.26541 0.26541 0.000001000.00000 52 D3 0.09483 -0.09483 0.000001000.00000 53 D4 -0.08969 0.08969 0.000001000.00000 54 D5 0.09124 -0.09124 0.000001000.00000 55 D6 0.29263 -0.29263 0.000001000.00000 56 D7 0.08836 -0.08836 0.000001000.00000 57 D8 -0.08632 0.08632 0.000001000.00000 58 D9 0.11507 -0.11507 0.000001000.00000 59 D10 -0.08920 0.08920 0.000001000.00000 60 D11 -0.06025 0.06025 0.000001000.00000 61 D12 -0.00176 0.00176 0.000001000.00000 62 D13 -0.21032 0.21032 0.000001000.00000 63 D14 0.13255 -0.13255 0.000001000.00000 64 D15 0.19104 -0.19104 0.000001000.00000 65 D16 -0.01752 0.01752 0.000001000.00000 66 D17 0.07093 -0.07093 0.000001000.00000 67 D18 0.06945 -0.06945 0.000001000.00000 68 D19 0.07485 -0.07485 0.000001000.00000 69 D20 0.07383 -0.07383 0.000001000.00000 70 D21 0.07235 -0.07235 0.000001000.00000 71 D22 0.07775 -0.07775 0.000001000.00000 72 D23 0.06029 -0.06029 0.000001000.00000 73 D24 0.05881 -0.05881 0.000001000.00000 74 D25 0.06421 -0.06421 0.000001000.00000 75 D26 -0.08624 0.08624 0.000001000.00000 76 D27 0.00355 -0.00355 0.000001000.00000 77 D28 -0.18961 0.18961 0.000001000.00000 78 D29 -0.19111 0.19111 0.000001000.00000 79 D30 -0.10131 0.10131 0.000001000.00000 80 D31 -0.29448 0.29448 0.000001000.00000 81 D32 0.02274 -0.02274 0.000001000.00000 82 D33 0.11253 -0.11253 0.000001000.00000 83 D34 -0.08063 0.08063 0.000001000.00000 84 D35 0.01060 -0.01060 0.000001000.00000 85 D36 0.04317 -0.04317 0.000001000.00000 86 D37 0.01885 -0.01885 0.000001000.00000 87 D38 -0.00788 0.00788 0.000001000.00000 88 D39 0.02469 -0.02469 0.000001000.00000 89 D40 0.00037 -0.00037 0.000001000.00000 90 D41 0.02546 -0.02546 0.000001000.00000 91 D42 0.05803 -0.05803 0.000001000.00000 92 D43 0.03371 -0.03371 0.000001000.00000 93 D44 -0.00872 0.00872 0.000001000.00000 94 D45 -0.20712 0.20712 0.000001000.00000 95 D46 -0.21450 0.21450 0.000001000.00000 96 D47 -0.01171 0.01171 0.000001000.00000 97 D48 -0.04119 0.04119 0.000001000.00000 RFO step: Lambda0=3.169420856D-02 Lambda=-3.12047180D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.04914179 RMS(Int)= 0.00318129 Iteration 2 RMS(Cart)= 0.00313261 RMS(Int)= 0.00104560 Iteration 3 RMS(Cart)= 0.00001257 RMS(Int)= 0.00104550 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67676 -0.06669 0.00000 -0.06388 -0.06331 2.61345 R2 2.68694 0.00690 0.00000 -0.00280 -0.00278 2.68416 R3 2.09728 -0.00503 0.00000 -0.00700 -0.00700 2.09027 R4 2.67913 0.01724 0.00000 0.01923 0.01983 2.69896 R5 2.09616 -0.00592 0.00000 -0.00875 -0.00875 2.08741 R6 3.29322 -0.00510 0.00000 -0.12586 -0.12560 3.16762 R7 2.09654 -0.00177 0.00000 0.00011 0.00011 2.09666 R8 2.10177 0.00000 0.00000 0.00462 0.00462 2.10638 R9 2.73535 -0.00366 0.00000 0.00754 0.00698 2.74233 R10 2.09990 -0.00208 0.00000 0.00247 0.00247 2.10237 R11 2.10159 -0.00107 0.00000 0.00371 0.00371 2.10530 R12 3.72096 -0.00693 0.00000 0.07647 0.07547 3.79643 R13 2.08980 -0.00293 0.00000 -0.00744 -0.00744 2.08236 R14 2.08757 -0.01043 0.00000 -0.00910 -0.00909 2.07848 R15 2.09963 -0.01015 0.00000 -0.00886 -0.00856 2.09107 R16 2.08777 -0.00419 0.00000 -0.00714 -0.00714 2.08062 R17 3.90003 0.00878 0.00000 -0.18334 -0.18314 3.71689 A1 2.16109 -0.00444 0.00000 -0.00684 -0.00876 2.15233 A2 2.01074 0.00467 0.00000 0.03558 0.03232 2.04306 A3 2.05995 0.00047 0.00000 0.01304 0.00979 2.06974 A4 2.12083 -0.00885 0.00000 -0.00599 -0.00706 2.11377 A5 1.98954 0.00867 0.00000 0.04681 0.04371 2.03325 A6 2.09449 0.00087 0.00000 0.00905 0.00535 2.09985 A7 1.73997 0.01905 0.00000 0.00839 0.00831 1.74828 A8 2.04771 -0.00527 0.00000 -0.01175 -0.01267 2.03504 A9 2.10255 -0.00687 0.00000 -0.02047 -0.02064 2.08191 A10 1.80589 0.00010 0.00000 0.03711 0.03715 1.84304 A11 1.62102 0.00510 0.00000 0.01573 0.01599 1.63701 A12 2.01625 -0.00039 0.00000 0.00138 0.00032 2.01657 A13 1.87760 -0.00231 0.00000 -0.00639 -0.00757 1.87003 A14 1.67390 0.01150 0.00000 0.02929 0.02956 1.70345 A15 1.64970 0.00879 0.00000 0.02098 0.02166 1.67136 A16 2.07227 -0.00412 0.00000 -0.01123 -0.01099 2.06128 A17 2.04673 -0.00538 0.00000 -0.01871 -0.01895 2.02778 A18 2.02627 0.00004 0.00000 0.00733 0.00643 2.03271 A19 2.08209 -0.02107 0.00000 -0.01903 -0.02080 2.06129 A20 2.09919 -0.00098 0.00000 0.01506 0.01326 2.11245 A21 2.02489 -0.00347 0.00000 0.00476 0.00363 2.02852 A22 1.49336 0.01363 0.00000 -0.03708 -0.03535 1.45801 A23 1.49500 0.01325 0.00000 -0.03943 -0.03930 1.45570 A24 2.08540 0.00243 0.00000 0.02146 0.01873 2.10413 A25 1.55519 0.02225 0.00000 -0.03229 -0.03119 1.52400 A26 2.19393 0.00023 0.00000 0.01816 0.01456 2.20849 A27 2.03053 -0.00485 0.00000 0.01605 0.01508 2.04561 A28 1.53744 -0.00297 0.00000 -0.06560 -0.06536 1.47208 A29 2.03353 -0.01065 0.00000 0.00842 0.00848 2.04201 A30 1.97475 0.00027 0.00000 0.00730 0.00646 1.98122 A31 1.45785 -0.01033 0.00000 0.05394 0.05372 1.51156 A32 1.41188 0.00529 0.00000 0.07642 0.07730 1.48918 D1 -0.11145 0.00179 0.00000 0.09483 0.09502 -0.01643 D2 2.61478 0.00406 0.00000 0.22319 0.22488 2.83966 D3 -2.90632 -0.00076 0.00000 -0.04459 -0.04546 -2.95178 D4 -0.18009 0.00151 0.00000 0.08377 0.08440 -0.09569 D5 -0.87101 -0.00378 0.00000 -0.05845 -0.05756 -0.92857 D6 0.64747 0.00857 0.00000 -0.16355 -0.16341 0.48406 D7 -2.95441 -0.00276 0.00000 -0.05422 -0.05352 -3.00793 D8 1.91482 -0.00044 0.00000 0.08857 0.08899 2.00381 D9 -2.84988 0.01192 0.00000 -0.01653 -0.01686 -2.86674 D10 -0.16858 0.00059 0.00000 0.09280 0.09303 -0.07555 D11 1.15034 -0.00043 0.00000 0.01830 0.01807 1.16841 D12 3.08324 0.00945 0.00000 0.06309 0.06241 -3.13754 D13 -0.58072 -0.01654 0.00000 -0.00017 -0.00029 -0.58100 D14 -1.55150 -0.00443 0.00000 -0.12597 -0.12539 -1.67690 D15 0.38139 0.00545 0.00000 -0.08118 -0.08105 0.30034 D16 3.00063 -0.02054 0.00000 -0.14445 -0.14375 2.85688 D17 -0.80277 -0.00057 0.00000 -0.06670 -0.06709 -0.86987 D18 1.33815 -0.00076 0.00000 -0.06816 -0.06857 1.26958 D19 -2.90546 0.00227 0.00000 -0.05331 -0.05332 -2.95877 D20 -2.92015 -0.00221 0.00000 -0.07000 -0.07013 -2.99028 D21 -0.77923 -0.00240 0.00000 -0.07145 -0.07161 -0.85084 D22 1.26035 0.00063 0.00000 -0.05660 -0.05635 1.20400 D23 1.31913 -0.00333 0.00000 -0.08273 -0.08308 1.23605 D24 -2.82314 -0.00352 0.00000 -0.08418 -0.08455 -2.90769 D25 -0.78356 -0.00049 0.00000 -0.06933 -0.06930 -0.85286 D26 -0.17197 0.00295 0.00000 0.07392 0.07333 -0.09863 D27 1.62559 0.00543 0.00000 0.02038 0.01985 1.64544 D28 -1.92094 0.00069 0.00000 0.13312 0.13330 -1.78764 D29 -2.04410 -0.00775 0.00000 0.04735 0.04719 -1.99691 D30 -0.24654 -0.00528 0.00000 -0.00619 -0.00630 -0.25284 D31 2.49011 -0.01002 0.00000 0.10656 0.10715 2.59727 D32 1.65804 0.00973 0.00000 0.08681 0.08623 1.74427 D33 -2.82759 0.01220 0.00000 0.03327 0.03275 -2.79484 D34 -0.09093 0.00746 0.00000 0.14601 0.14620 0.05526 D35 1.00023 -0.00225 0.00000 -0.01535 -0.01476 0.98547 D36 -1.19483 -0.00144 0.00000 -0.03807 -0.03844 -1.23327 D37 3.08097 0.00193 0.00000 -0.01291 -0.01285 3.06812 D38 -1.13660 -0.00391 0.00000 -0.00522 -0.00464 -1.14123 D39 2.95153 -0.00310 0.00000 -0.02794 -0.02832 2.92321 D40 0.94415 0.00027 0.00000 -0.00278 -0.00273 0.94142 D41 3.05106 -0.00278 0.00000 -0.03712 -0.03633 3.01473 D42 0.85600 -0.00198 0.00000 -0.05984 -0.06002 0.79599 D43 -1.15138 0.00139 0.00000 -0.03467 -0.03443 -1.18581 D44 1.68348 -0.01413 0.00000 -0.03333 -0.03384 1.64964 D45 -1.85967 -0.01965 0.00000 0.07694 0.07771 -1.78195 D46 -1.94809 -0.02134 0.00000 0.09924 0.09996 -1.84814 D47 1.64124 -0.00916 0.00000 -0.00898 -0.00835 1.63289 D48 0.82112 -0.00495 0.00000 -0.00851 -0.00984 0.81128 Item Value Threshold Converged? Maximum Force 0.066693 0.000450 NO RMS Force 0.010476 0.000300 NO Maximum Displacement 0.187823 0.001800 NO RMS Displacement 0.050131 0.001200 NO Predicted change in Energy=-4.149516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657055 0.625465 -0.150083 2 6 0 -0.724775 0.668634 -0.113902 3 6 0 -1.491271 -0.493421 0.205392 4 6 0 -1.055200 -0.703840 1.810170 5 6 0 0.393907 -0.654235 1.869740 6 6 0 1.408975 -0.544258 0.139546 7 1 0 1.189028 1.592710 -0.220459 8 1 0 -1.185365 1.671392 -0.063900 9 1 0 -2.594465 -0.375318 0.209029 10 1 0 -1.116302 -1.496163 -0.105017 11 1 0 -1.626649 0.152708 2.231467 12 1 0 -1.517531 -1.711434 1.920508 13 1 0 0.921359 0.286679 2.094994 14 1 0 0.909849 -1.620982 1.964316 15 1 0 1.076782 -1.591123 0.004747 16 1 0 2.502510 -0.435683 0.207636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382977 0.000000 3 C 2.448177 1.428228 0.000000 4 C 2.922577 2.386403 1.676230 0.000000 5 C 2.405527 2.633680 2.519883 1.451179 0.000000 6 C 1.420395 2.467434 2.901438 2.981376 2.008986 7 H 1.106125 2.127890 3.423054 3.799231 3.170160 8 H 2.120354 1.104612 2.202842 3.028334 3.411980 9 H 3.420951 2.165608 1.109504 2.245199 3.430178 10 H 2.765526 2.199936 1.114651 2.073512 2.624736 11 H 3.333254 2.565212 2.130913 1.112528 2.205595 12 H 3.804900 3.229863 2.103775 1.114078 2.184912 13 H 2.285827 2.781164 3.162268 2.229134 1.101937 14 H 3.095337 3.497618 3.182858 2.174012 1.099882 15 H 2.261285 2.892437 2.800019 2.931240 2.195968 16 H 2.158634 3.426116 3.994198 3.911179 2.693800 6 7 8 9 10 6 C 0.000000 7 H 2.178214 0.000000 8 H 3.417762 2.380850 0.000000 9 H 4.007605 4.286305 2.499815 0.000000 10 H 2.709789 3.856036 3.168575 1.881458 0.000000 11 H 3.751920 4.001698 2.787444 2.303418 2.904890 12 H 3.619193 4.777716 3.935952 2.423666 2.076073 13 H 2.179909 2.671833 3.319118 4.044271 3.488645 14 H 2.176751 3.896024 4.398103 4.112533 2.898794 15 H 1.106548 3.193761 3.970646 3.872721 2.197882 16 H 1.101019 2.454155 4.256045 5.097332 3.783936 11 12 13 14 15 11 H 0.000000 12 H 1.893046 0.000000 13 H 2.555175 3.157703 0.000000 14 H 3.106633 2.429460 1.912166 0.000000 15 H 3.912514 3.227240 2.814149 1.966894 0.000000 16 H 4.635951 4.552164 2.565923 2.650929 1.846322 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 1.161480 -0.787117 -0.222999 2 6 0 -0.122441 -1.300826 -0.206428 3 6 0 -1.153121 -0.686481 0.568242 4 6 0 -1.313840 0.766393 -0.252170 5 6 0 0.018295 1.321671 -0.403829 6 6 0 1.545719 0.376226 0.495691 7 1 0 1.857165 -1.195628 -0.979738 8 1 0 -0.379068 -2.012139 -1.011627 9 1 0 -2.154331 -1.163045 0.529982 10 1 0 -0.890526 -0.196862 1.534557 11 1 0 -1.821948 0.368288 -1.158293 12 1 0 -1.965599 1.253170 0.509032 13 1 0 0.608076 1.142024 -1.317147 14 1 0 0.285545 2.138293 0.282791 15 1 0 1.087500 0.755458 1.428787 16 1 0 2.556633 0.771249 0.310617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0784319 3.9727113 2.7282668 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1289384353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 0.008649 -0.002627 -0.025174 Ang= 3.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117466717846 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0055 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 -0.029872342 0.010666592 -0.022462608 2 6 0.038845490 0.022522917 -0.020185977 3 6 0.008940284 -0.014468015 0.049309536 4 6 -0.015322283 0.007032552 -0.050259936 5 6 0.036904534 -0.009045293 -0.010944834 6 6 -0.032291378 -0.005124005 0.025784728 7 1 0.001910257 -0.004044436 -0.003185335 8 1 -0.004538960 -0.005191466 -0.007818671 9 1 0.000602424 -0.001834162 -0.008102240 10 1 -0.006198675 0.003934401 -0.023959560 11 1 0.006020478 -0.005816839 0.017212113 12 1 0.003395285 0.000840999 0.020876950 13 1 -0.006495688 -0.004538469 0.025785430 14 1 -0.000824240 -0.000442105 0.024327797 15 1 0.001698689 0.005938716 -0.023562865 16 1 -0.002773875 -0.000431386 0.007185472 ------------------------------------------------------------------- Cartesian Forces: Max 0.050259936 RMS 0.018476709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033850599 RMS 0.008825100 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02685 -0.00967 -0.00005 0.00636 0.00854 Eigenvalues --- 0.01407 0.01573 0.02013 0.02130 0.02991 Eigenvalues --- 0.03274 0.03675 0.03797 0.04373 0.04585 Eigenvalues --- 0.04793 0.04917 0.05258 0.05997 0.06465 Eigenvalues --- 0.07082 0.07638 0.09466 0.10391 0.11112 Eigenvalues --- 0.12782 0.14769 0.17714 0.28540 0.31497 Eigenvalues --- 0.32361 0.33271 0.33501 0.33808 0.34022 Eigenvalues --- 0.34725 0.35390 0.35740 0.39182 0.49791 Eigenvalues --- 0.52943 0.587651000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D31 D6 R12 D13 1 0.32819 0.29157 -0.27646 0.27053 0.24007 D2 D46 R17 D45 D29 1 0.22346 0.21267 -0.20843 0.20652 0.19474 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02014 0.02014 -0.04793 -0.02685 2 R2 0.07438 -0.07438 -0.00775 -0.00967 3 R3 0.00330 -0.00330 -0.00351 -0.00005 4 R4 0.07632 -0.07632 0.00146 0.00636 5 R5 0.00267 -0.00267 0.00575 0.00854 6 R6 -0.32819 0.32819 0.00551 0.01407 7 R7 0.00986 -0.00986 0.00102 0.01573 8 R8 0.01260 -0.01260 0.00101 0.02013 9 R9 0.09470 -0.09470 -0.00173 0.02130 10 R10 0.01105 -0.01105 0.00231 0.02991 11 R11 0.01180 -0.01180 -0.00054 0.03274 12 R12 -0.27053 0.27053 -0.00090 0.03675 13 R13 0.00603 -0.00603 -0.00224 0.03797 14 R14 0.00458 -0.00458 -0.00236 0.04373 15 R15 0.00698 -0.00698 -0.00248 0.04585 16 R16 0.00576 -0.00576 0.00066 0.04793 17 R17 0.20843 -0.20843 0.00048 0.04917 18 A1 -0.02725 0.02725 -0.00128 0.05258 19 A2 0.01271 -0.01271 0.00374 0.05997 20 A3 -0.01169 0.01169 -0.00105 0.06465 21 A4 -0.04339 0.04339 0.00045 0.07082 22 A5 0.00820 -0.00820 0.00552 0.07638 23 A6 -0.00876 0.00876 -0.00803 0.09466 24 A7 0.10259 -0.10259 0.00575 0.10391 25 A8 -0.05249 0.05249 -0.01138 0.11112 26 A9 -0.06025 0.06025 0.00345 0.12782 27 A10 0.02566 -0.02566 -0.00365 0.14769 28 A11 0.10663 -0.10663 0.01661 0.17714 29 A12 -0.02142 0.02142 0.00031 0.28540 30 A13 0.07471 -0.07471 -0.00148 0.31497 31 A14 0.08494 -0.08494 0.00931 0.32361 32 A15 0.09104 -0.09104 -0.00003 0.33271 33 A16 -0.06075 0.06075 0.00028 0.33501 34 A17 -0.06471 0.06471 -0.00167 0.33808 35 A18 -0.02051 0.02051 -0.00261 0.34022 36 A19 -0.06689 0.06689 -0.00669 0.34725 37 A20 -0.02212 0.02212 -0.00039 0.35390 38 A21 -0.04477 0.04477 -0.00404 0.35740 39 A22 0.10805 -0.10805 -0.01720 0.39182 40 A23 0.12731 -0.12731 -0.01002 0.49791 41 A24 0.01794 -0.01794 -0.00310 0.52943 42 A25 0.10960 -0.10960 0.00241 0.58765 43 A26 -0.00345 0.00345 0.000001000.00000 44 A27 -0.03563 0.03563 0.000001000.00000 45 A28 0.09066 -0.09066 0.000001000.00000 46 A29 -0.04655 0.04655 0.000001000.00000 47 A30 -0.01556 0.01556 0.000001000.00000 48 A31 -0.12976 0.12976 0.000001000.00000 49 A32 -0.09149 0.09149 0.000001000.00000 50 D1 -0.05389 0.05389 0.000001000.00000 51 D2 -0.22346 0.22346 0.000001000.00000 52 D3 0.09522 -0.09522 0.000001000.00000 53 D4 -0.07435 0.07435 0.000001000.00000 54 D5 0.07900 -0.07900 0.000001000.00000 55 D6 0.27646 -0.27646 0.000001000.00000 56 D7 0.07912 -0.07912 0.000001000.00000 57 D8 -0.06959 0.06959 0.000001000.00000 58 D9 0.12787 -0.12787 0.000001000.00000 59 D10 -0.06947 0.06947 0.000001000.00000 60 D11 -0.06943 0.06943 0.000001000.00000 61 D12 0.00343 -0.00343 0.000001000.00000 62 D13 -0.24007 0.24007 0.000001000.00000 63 D14 0.10412 -0.10412 0.000001000.00000 64 D15 0.17698 -0.17698 0.000001000.00000 65 D16 -0.06652 0.06652 0.000001000.00000 66 D17 0.05758 -0.05758 0.000001000.00000 67 D18 0.05535 -0.05535 0.000001000.00000 68 D19 0.06851 -0.06851 0.000001000.00000 69 D20 0.06099 -0.06099 0.000001000.00000 70 D21 0.05876 -0.05876 0.000001000.00000 71 D22 0.07192 -0.07192 0.000001000.00000 72 D23 0.04062 -0.04062 0.000001000.00000 73 D24 0.03839 -0.03839 0.000001000.00000 74 D25 0.05155 -0.05155 0.000001000.00000 75 D26 -0.07009 0.07009 0.000001000.00000 76 D27 0.01267 -0.01267 0.000001000.00000 77 D28 -0.16692 0.16692 0.000001000.00000 78 D29 -0.19474 0.19474 0.000001000.00000 79 D30 -0.11198 0.11198 0.000001000.00000 80 D31 -0.29157 0.29157 0.000001000.00000 81 D32 0.05454 -0.05454 0.000001000.00000 82 D33 0.13731 -0.13731 0.000001000.00000 83 D34 -0.04228 0.04228 0.000001000.00000 84 D35 0.00229 -0.00229 0.000001000.00000 85 D36 0.03541 -0.03541 0.000001000.00000 86 D37 0.01180 -0.01180 0.000001000.00000 87 D38 -0.01930 0.01930 0.000001000.00000 88 D39 0.01382 -0.01382 0.000001000.00000 89 D40 -0.00979 0.00979 0.000001000.00000 90 D41 0.01072 -0.01072 0.000001000.00000 91 D42 0.04384 -0.04384 0.000001000.00000 92 D43 0.02023 -0.02023 0.000001000.00000 93 D44 -0.02076 0.02076 0.000001000.00000 94 D45 -0.20652 0.20652 0.000001000.00000 95 D46 -0.21267 0.21267 0.000001000.00000 96 D47 -0.01793 0.01793 0.000001000.00000 97 D48 -0.04796 0.04796 0.000001000.00000 RFO step: Lambda0=3.634821420D-02 Lambda=-1.71131078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.06760113 RMS(Int)= 0.00598550 Iteration 2 RMS(Cart)= 0.00628952 RMS(Int)= 0.00132058 Iteration 3 RMS(Cart)= 0.00005403 RMS(Int)= 0.00131905 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00131905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61345 -0.03385 0.00000 -0.03248 -0.03127 2.58218 R2 2.68416 0.00965 0.00000 -0.00608 -0.00640 2.67776 R3 2.09027 -0.00242 0.00000 -0.00822 -0.00822 2.08205 R4 2.69896 0.01850 0.00000 -0.00949 -0.00794 2.69103 R5 2.08741 -0.00317 0.00000 -0.00790 -0.00790 2.07951 R6 3.16762 0.00532 0.00000 0.12968 0.12916 3.29677 R7 2.09666 -0.00082 0.00000 -0.00701 -0.00701 2.08964 R8 2.10638 0.00105 0.00000 -0.00410 -0.00410 2.10229 R9 2.74233 0.00261 0.00000 -0.01222 -0.01341 2.72892 R10 2.10237 -0.00105 0.00000 -0.00637 -0.00637 2.09601 R11 2.10530 -0.00010 0.00000 -0.00618 -0.00618 2.09913 R12 3.79643 0.00091 0.00000 -0.03707 -0.03775 3.75869 R13 2.08236 -0.00171 0.00000 -0.00119 -0.00119 2.08117 R14 2.07848 -0.00834 0.00000 -0.00099 -0.00075 2.07772 R15 2.09107 -0.00708 0.00000 -0.00185 -0.00197 2.08911 R16 2.08062 -0.00235 0.00000 -0.00339 -0.00339 2.07724 R17 3.71689 0.01167 0.00000 -0.21726 -0.21702 3.49987 A1 2.15233 -0.00505 0.00000 -0.02013 -0.02322 2.12911 A2 2.04306 0.00534 0.00000 0.03211 0.02943 2.07249 A3 2.06974 -0.00059 0.00000 0.01294 0.01016 2.07990 A4 2.11377 -0.01010 0.00000 -0.00525 -0.00842 2.10535 A5 2.03325 0.00855 0.00000 0.04456 0.03896 2.07221 A6 2.09985 0.00099 0.00000 0.00668 0.00092 2.10076 A7 1.74828 0.01946 0.00000 -0.04556 -0.04579 1.70249 A8 2.03504 -0.00655 0.00000 0.02034 0.01973 2.05477 A9 2.08191 -0.00689 0.00000 0.01248 0.01102 2.09293 A10 1.84304 0.00073 0.00000 0.01226 0.01310 1.85614 A11 1.63701 0.00552 0.00000 -0.03319 -0.03326 1.60375 A12 2.01657 -0.00138 0.00000 0.00505 0.00459 2.02116 A13 1.87003 0.00069 0.00000 -0.02989 -0.03349 1.83654 A14 1.70345 0.01018 0.00000 -0.01748 -0.01641 1.68704 A15 1.67136 0.00912 0.00000 -0.02551 -0.02329 1.64807 A16 2.06128 -0.00447 0.00000 0.01381 0.01359 2.07487 A17 2.02778 -0.00611 0.00000 0.01535 0.01433 2.04211 A18 2.03271 -0.00095 0.00000 0.01389 0.01263 2.04533 A19 2.06129 -0.01853 0.00000 0.00435 0.00191 2.06320 A20 2.11245 -0.00213 0.00000 0.00057 -0.00010 2.11235 A21 2.02852 -0.00358 0.00000 -0.00605 -0.00541 2.02311 A22 1.45801 0.01450 0.00000 -0.00754 -0.00585 1.45216 A23 1.45570 0.01124 0.00000 -0.02803 -0.02800 1.42770 A24 2.10413 0.00376 0.00000 0.01634 0.01580 2.11993 A25 1.52400 0.02382 0.00000 0.00213 0.00200 1.52600 A26 2.20849 0.00233 0.00000 0.00425 0.00292 2.21140 A27 2.04561 -0.00538 0.00000 0.01447 0.01517 2.06078 A28 1.47208 -0.00382 0.00000 -0.03750 -0.03732 1.43475 A29 2.04201 -0.01017 0.00000 -0.00864 -0.00918 2.03283 A30 1.98122 -0.00064 0.00000 -0.00403 -0.00453 1.97668 A31 1.51156 -0.00850 0.00000 0.04540 0.04522 1.55678 A32 1.48918 0.00632 0.00000 0.05429 0.05452 1.54370 D1 -0.01643 -0.00028 0.00000 0.07623 0.07511 0.05867 D2 2.83966 -0.00210 0.00000 0.25402 0.25521 3.09487 D3 -2.95178 0.00141 0.00000 -0.06636 -0.06828 -3.02006 D4 -0.09569 -0.00041 0.00000 0.11143 0.11183 0.01614 D5 -0.92857 -0.00060 0.00000 -0.08595 -0.08602 -1.01459 D6 0.48406 0.01226 0.00000 -0.13212 -0.13203 0.35203 D7 -3.00793 -0.00107 0.00000 -0.08059 -0.08018 -3.08811 D8 2.00381 -0.00167 0.00000 0.06074 0.06007 2.06388 D9 -2.86674 0.01119 0.00000 0.01457 0.01406 -2.85268 D10 -0.07555 -0.00213 0.00000 0.06610 0.06592 -0.00963 D11 1.16841 -0.00436 0.00000 0.00449 0.00327 1.17167 D12 -3.13754 0.00593 0.00000 -0.00091 -0.00209 -3.13963 D13 -0.58100 -0.02064 0.00000 0.06759 0.06707 -0.51394 D14 -1.67690 -0.00359 0.00000 -0.18601 -0.18590 -1.86280 D15 0.30034 0.00669 0.00000 -0.19140 -0.19126 0.10908 D16 2.85688 -0.01988 0.00000 -0.12291 -0.12210 2.73478 D17 -0.86987 -0.00102 0.00000 -0.10531 -0.10606 -0.97593 D18 1.26958 -0.00112 0.00000 -0.10856 -0.10931 1.16027 D19 -2.95877 0.00165 0.00000 -0.10273 -0.10355 -3.06232 D20 -2.99028 -0.00256 0.00000 -0.11255 -0.11268 -3.10297 D21 -0.85084 -0.00266 0.00000 -0.11580 -0.11594 -0.96677 D22 1.20400 0.00010 0.00000 -0.10998 -0.11018 1.09382 D23 1.23605 -0.00319 0.00000 -0.10901 -0.10863 1.12742 D24 -2.90769 -0.00329 0.00000 -0.11226 -0.11188 -3.01957 D25 -0.85286 -0.00053 0.00000 -0.10643 -0.10612 -0.95898 D26 -0.09863 0.00077 0.00000 0.11759 0.11646 0.01783 D27 1.64544 0.00569 0.00000 0.11096 0.10993 1.75537 D28 -1.78764 -0.00094 0.00000 0.15420 0.15383 -1.63381 D29 -1.99691 -0.01007 0.00000 0.15228 0.15242 -1.84450 D30 -0.25284 -0.00515 0.00000 0.14566 0.14589 -0.10695 D31 2.59727 -0.01178 0.00000 0.18889 0.18979 2.78705 D32 1.74427 0.00938 0.00000 0.07605 0.07489 1.81916 D33 -2.79484 0.01430 0.00000 0.06943 0.06836 -2.72648 D34 0.05526 0.00767 0.00000 0.11266 0.11226 0.16753 D35 0.98547 -0.00300 0.00000 -0.04061 -0.04176 0.94371 D36 -1.23327 -0.00207 0.00000 -0.04959 -0.04988 -1.28315 D37 3.06812 0.00177 0.00000 -0.02484 -0.02546 3.04266 D38 -1.14123 -0.00496 0.00000 -0.03793 -0.03876 -1.17999 D39 2.92321 -0.00403 0.00000 -0.04691 -0.04688 2.87634 D40 0.94142 -0.00020 0.00000 -0.02216 -0.02246 0.91895 D41 3.01473 -0.00353 0.00000 -0.06203 -0.06260 2.95213 D42 0.79599 -0.00260 0.00000 -0.07101 -0.07072 0.72527 D43 -1.18581 0.00124 0.00000 -0.04626 -0.04630 -1.23211 D44 1.64964 -0.01178 0.00000 -0.00182 -0.00287 1.64677 D45 -1.78195 -0.01942 0.00000 0.03841 0.03838 -1.74357 D46 -1.84814 -0.02278 0.00000 0.03503 0.03590 -1.81223 D47 1.63289 -0.00903 0.00000 -0.01799 -0.01715 1.61573 D48 0.81128 -0.00477 0.00000 -0.03677 -0.03739 0.77389 Item Value Threshold Converged? Maximum Force 0.033851 0.000450 NO RMS Force 0.008825 0.000300 NO Maximum Displacement 0.287704 0.001800 NO RMS Displacement 0.069902 0.001200 NO Predicted change in Energy= 5.944018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634878 0.671474 -0.069674 2 6 0 -0.731381 0.680249 -0.089317 3 6 0 -1.468440 -0.508347 0.178717 4 6 0 -1.031994 -0.674394 1.859637 5 6 0 0.411797 -0.698244 1.876025 6 6 0 1.374918 -0.517691 0.145140 7 1 0 1.172327 1.628442 -0.165927 8 1 0 -1.252392 1.641191 -0.216146 9 1 0 -2.572123 -0.447254 0.148267 10 1 0 -1.031287 -1.500434 -0.070833 11 1 0 -1.556894 0.234141 2.219190 12 1 0 -1.553982 -1.646460 1.988141 13 1 0 0.991410 0.199515 2.142401 14 1 0 0.876250 -1.694480 1.850360 15 1 0 1.014582 -1.553898 0.008840 16 1 0 2.470240 -0.442679 0.199364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366429 0.000000 3 C 2.424381 1.424029 0.000000 4 C 2.883065 2.392457 1.744577 0.000000 5 C 2.389903 2.658885 2.540119 1.444080 0.000000 6 C 1.417010 2.434446 2.843572 2.959271 1.989012 7 H 1.101773 2.128155 3.414425 3.776903 3.187702 8 H 2.126874 1.100430 2.196157 3.117593 3.552416 9 H 3.403514 2.171644 1.105791 2.313521 3.457155 10 H 2.737388 2.201287 1.112482 2.099775 2.552696 11 H 3.199066 2.491925 2.173164 1.109159 2.205187 12 H 3.794539 3.225846 2.139307 1.110810 2.185400 13 H 2.289789 2.860015 3.226141 2.222124 1.101308 14 H 3.056555 3.462104 3.114302 2.163806 1.099483 15 H 2.258899 2.837154 2.699526 2.896110 2.140532 16 H 2.163856 3.405097 3.939282 3.882762 2.667151 6 7 8 9 10 6 C 0.000000 7 H 2.178001 0.000000 8 H 3.419658 2.425272 0.000000 9 H 3.947671 4.292800 2.497216 0.000000 10 H 2.608113 3.828162 3.152747 1.879193 0.000000 11 H 3.669122 3.883492 2.829023 2.404934 2.920482 12 H 3.639950 4.774699 3.969696 2.420711 2.129297 13 H 2.156505 2.720835 3.560312 4.134447 3.446670 14 H 2.131027 3.898062 4.464109 4.042767 2.714283 15 H 1.105507 3.191037 3.924078 3.756136 2.048118 16 H 1.099226 2.471347 4.286392 5.042624 3.667771 11 12 13 14 15 11 H 0.000000 12 H 1.894744 0.000000 13 H 2.549696 3.148086 0.000000 14 H 3.126629 2.434609 1.919835 0.000000 15 H 3.833435 3.244029 2.761717 1.852051 0.000000 16 H 4.555831 4.565433 2.524826 2.614115 1.841208 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 1.133100 -0.766989 -0.279101 2 6 0 -0.123292 -1.300497 -0.216037 3 6 0 -1.126490 -0.700019 0.596907 4 6 0 -1.298853 0.781172 -0.308585 5 6 0 0.027375 1.350156 -0.361001 6 6 0 1.514056 0.351044 0.503709 7 1 0 1.850337 -1.184640 -1.003698 8 1 0 -0.374989 -2.141000 -0.880228 9 1 0 -2.126056 -1.172626 0.613796 10 1 0 -0.836837 -0.146685 1.517526 11 1 0 -1.721763 0.322771 -1.225781 12 1 0 -2.015187 1.236755 0.407800 13 1 0 0.654698 1.245920 -1.260155 14 1 0 0.269080 2.078842 0.426055 15 1 0 1.020311 0.711898 1.424659 16 1 0 2.525034 0.759562 0.364666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9836577 4.0681743 2.7674871 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3954515193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003739 0.002731 -0.000186 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.126168262993 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009742611 0.009120261 -0.035005977 2 6 0.014029211 0.020922483 -0.029726067 3 6 0.008290533 -0.013313587 0.056835487 4 6 -0.017686122 0.005116177 -0.054983616 5 6 0.031452956 -0.006511660 -0.007399423 6 6 -0.024366584 -0.003898644 0.029305974 7 1 0.002391290 -0.001384813 -0.000070330 8 1 -0.002960965 -0.002229227 -0.000084817 9 1 0.001203184 -0.001194957 -0.005699091 10 1 -0.006712983 0.002414474 -0.023515296 11 1 0.004603445 -0.005557130 0.017194450 12 1 0.003198816 0.001321312 0.019454385 13 1 -0.004930511 -0.006098156 0.027080056 14 1 0.000457487 -0.003915614 0.029286692 15 1 0.002180849 0.004970564 -0.029196990 16 1 -0.001407995 0.000238516 0.006524562 ------------------------------------------------------------------- Cartesian Forces: Max 0.056835487 RMS 0.018432171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023440693 RMS 0.008272628 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02634 -0.00357 0.00123 0.00625 0.00979 Eigenvalues --- 0.01356 0.01673 0.02005 0.02113 0.02975 Eigenvalues --- 0.03259 0.03679 0.03852 0.04367 0.04578 Eigenvalues --- 0.04789 0.04917 0.05248 0.05952 0.06442 Eigenvalues --- 0.07090 0.07619 0.09047 0.10155 0.10840 Eigenvalues --- 0.13088 0.14643 0.17653 0.28471 0.31361 Eigenvalues --- 0.32311 0.33271 0.33500 0.33801 0.34016 Eigenvalues --- 0.34695 0.35384 0.35741 0.39179 0.49644 Eigenvalues --- 0.52864 0.587471000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D13 D31 D6 1 0.37428 0.32619 0.27269 0.25643 -0.25529 D46 D45 D33 D29 D9 1 0.22873 0.21893 -0.20235 0.16527 -0.16028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05371 0.05371 -0.05778 -0.02634 2 R2 0.08899 -0.08899 -0.00253 -0.00357 3 R3 -0.00052 0.00052 0.00372 0.00123 4 R4 0.08899 -0.08899 0.00180 0.00625 5 R5 -0.00146 0.00146 0.00054 0.00979 6 R6 -0.37428 0.37428 0.00341 0.01356 7 R7 0.00924 -0.00924 0.00275 0.01673 8 R8 0.01453 -0.01453 0.00058 0.02005 9 R9 0.11482 -0.11482 -0.00054 0.02113 10 R10 0.01137 -0.01137 0.00289 0.02975 11 R11 0.01262 -0.01262 -0.00008 0.03259 12 R12 -0.32619 0.32619 0.00060 0.03679 13 R13 0.00548 -0.00548 0.00034 0.03852 14 R14 0.00371 -0.00371 -0.00067 0.04367 15 R15 0.00706 -0.00706 -0.00379 0.04578 16 R16 0.00426 -0.00426 0.00033 0.04789 17 R17 0.13536 -0.13536 -0.00068 0.04917 18 A1 -0.03248 0.03248 -0.00113 0.05248 19 A2 0.03367 -0.03367 0.00467 0.05952 20 A3 -0.00633 0.00633 -0.00051 0.06442 21 A4 -0.04837 0.04837 -0.00261 0.07090 22 A5 0.03531 -0.03531 0.00423 0.07619 23 A6 0.00246 -0.00246 -0.00307 0.09047 24 A7 0.10926 -0.10926 0.00459 0.10155 25 A8 -0.05360 0.05360 -0.01066 0.10840 26 A9 -0.05981 0.05981 0.00090 0.13088 27 A10 0.03431 -0.03431 -0.00375 0.14643 28 A11 0.11344 -0.11344 0.01722 0.17653 29 A12 -0.01633 0.01633 0.00037 0.28471 30 A13 0.08167 -0.08167 -0.00322 0.31361 31 A14 0.09607 -0.09607 0.00557 0.32311 32 A15 0.09737 -0.09737 0.00007 0.33271 33 A16 -0.06222 0.06222 0.00021 0.33500 34 A17 -0.06922 0.06922 -0.00149 0.33801 35 A18 -0.00824 0.00824 -0.00156 0.34016 36 A19 -0.08328 0.08328 -0.00470 0.34695 37 A20 -0.01979 0.01979 -0.00002 0.35384 38 A21 -0.05917 0.05917 -0.00332 0.35741 39 A22 0.11904 -0.11904 -0.00794 0.39179 40 A23 0.13534 -0.13534 -0.00611 0.49644 41 A24 0.03687 -0.03687 0.00065 0.52864 42 A25 0.13027 -0.13027 0.00859 0.58747 43 A26 0.00885 -0.00885 0.000001000.00000 44 A27 -0.03764 0.03764 0.000001000.00000 45 A28 0.08500 -0.08500 0.000001000.00000 46 A29 -0.06090 0.06090 0.000001000.00000 47 A30 -0.01795 0.01795 0.000001000.00000 48 A31 -0.12908 0.12908 0.000001000.00000 49 A32 -0.07631 0.07631 0.000001000.00000 50 D1 -0.01371 0.01371 0.000001000.00000 51 D2 -0.12803 0.12803 0.000001000.00000 52 D3 0.08229 -0.08229 0.000001000.00000 53 D4 -0.03202 0.03202 0.000001000.00000 54 D5 0.04930 -0.04930 0.000001000.00000 55 D6 0.25529 -0.25529 0.000001000.00000 56 D7 0.05291 -0.05291 0.000001000.00000 57 D8 -0.04572 0.04572 0.000001000.00000 58 D9 0.16028 -0.16028 0.000001000.00000 59 D10 -0.04211 0.04211 0.000001000.00000 60 D11 -0.08686 0.08686 0.000001000.00000 61 D12 0.00276 -0.00276 0.000001000.00000 62 D13 -0.27269 0.27269 0.000001000.00000 63 D14 0.02741 -0.02741 0.000001000.00000 64 D15 0.11703 -0.11703 0.000001000.00000 65 D16 -0.15842 0.15842 0.000001000.00000 66 D17 0.01732 -0.01732 0.000001000.00000 67 D18 0.01348 -0.01348 0.000001000.00000 68 D19 0.03640 -0.03640 0.000001000.00000 69 D20 0.01770 -0.01770 0.000001000.00000 70 D21 0.01386 -0.01386 0.000001000.00000 71 D22 0.03678 -0.03678 0.000001000.00000 72 D23 -0.01105 0.01105 0.000001000.00000 73 D24 -0.01490 0.01490 0.000001000.00000 74 D25 0.00803 -0.00803 0.000001000.00000 75 D26 -0.02163 0.02163 0.000001000.00000 76 D27 0.06602 -0.06602 0.000001000.00000 77 D28 -0.11279 0.11279 0.000001000.00000 78 D29 -0.16527 0.16527 0.000001000.00000 79 D30 -0.07762 0.07762 0.000001000.00000 80 D31 -0.25643 0.25643 0.000001000.00000 81 D32 0.11471 -0.11471 0.000001000.00000 82 D33 0.20235 -0.20235 0.000001000.00000 83 D34 0.02354 -0.02354 0.000001000.00000 84 D35 -0.01617 0.01617 0.000001000.00000 85 D36 0.01555 -0.01555 0.000001000.00000 86 D37 -0.00200 0.00200 0.000001000.00000 87 D38 -0.04377 0.04377 0.000001000.00000 88 D39 -0.01205 0.01205 0.000001000.00000 89 D40 -0.02960 0.02960 0.000001000.00000 90 D41 -0.02016 0.02016 0.000001000.00000 91 D42 0.01156 -0.01156 0.000001000.00000 92 D43 -0.00598 0.00598 0.000001000.00000 93 D44 -0.03049 0.03049 0.000001000.00000 94 D45 -0.21893 0.21893 0.000001000.00000 95 D46 -0.22873 0.22873 0.000001000.00000 96 D47 -0.03144 0.03144 0.000001000.00000 97 D48 -0.07564 0.07564 0.000001000.00000 RFO step: Lambda0=4.609008487D-02 Lambda=-8.49991597D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.03041003 RMS(Int)= 0.00348539 Iteration 2 RMS(Cart)= 0.00489586 RMS(Int)= 0.00085788 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00085784 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58218 -0.01055 0.00000 0.02502 0.02562 2.60780 R2 2.67776 0.01220 0.00000 -0.04193 -0.04196 2.63580 R3 2.08205 -0.00003 0.00000 0.00277 0.00277 2.08482 R4 2.69103 0.01930 0.00000 -0.01597 -0.01527 2.67575 R5 2.07951 -0.00053 0.00000 -0.00143 -0.00143 2.07808 R6 3.29677 -0.00059 0.00000 0.03449 0.03455 3.33133 R7 2.08964 -0.00111 0.00000 -0.00029 -0.00029 2.08935 R8 2.10229 0.00048 0.00000 -0.00096 -0.00096 2.10133 R9 2.72892 0.00693 0.00000 -0.03488 -0.03547 2.69345 R10 2.09601 -0.00116 0.00000 0.00060 0.00060 2.09660 R11 2.09913 -0.00041 0.00000 -0.00116 -0.00116 2.09797 R12 3.75869 0.00973 0.00000 0.23956 0.23816 3.99685 R13 2.08117 -0.00102 0.00000 -0.00915 -0.00915 2.07202 R14 2.07772 -0.00632 0.00000 -0.00468 -0.00429 2.07343 R15 2.08911 -0.00451 0.00000 -0.00430 -0.00452 2.08459 R16 2.07724 -0.00106 0.00000 -0.00220 -0.00220 2.07503 R17 3.49987 0.01609 0.00000 -0.04423 -0.04329 3.45658 A1 2.12911 -0.00426 0.00000 0.02794 0.02747 2.15658 A2 2.07249 0.00469 0.00000 -0.01809 -0.01823 2.05426 A3 2.07990 -0.00078 0.00000 -0.00762 -0.00776 2.07214 A4 2.10535 -0.00967 0.00000 0.00986 0.01019 2.11554 A5 2.07221 0.00771 0.00000 -0.00176 -0.00230 2.06991 A6 2.10076 0.00136 0.00000 -0.00433 -0.00484 2.09593 A7 1.70249 0.02054 0.00000 0.00210 0.00315 1.70564 A8 2.05477 -0.00622 0.00000 0.00465 0.00451 2.05928 A9 2.09293 -0.00445 0.00000 -0.00221 -0.00237 2.09056 A10 1.85614 -0.00122 0.00000 -0.00417 -0.00449 1.85164 A11 1.60375 0.00419 0.00000 0.00903 0.00862 1.61237 A12 2.02116 -0.00131 0.00000 -0.00613 -0.00602 2.01514 A13 1.83654 0.00500 0.00000 -0.00592 -0.00702 1.82952 A14 1.68704 0.00726 0.00000 -0.00404 -0.00360 1.68344 A15 1.64807 0.00695 0.00000 0.00418 0.00458 1.65265 A16 2.07487 -0.00415 0.00000 -0.00168 -0.00165 2.07322 A17 2.04211 -0.00501 0.00000 0.01049 0.01067 2.05278 A18 2.04533 -0.00058 0.00000 -0.00597 -0.00607 2.03926 A19 2.06320 -0.01648 0.00000 0.00272 0.00272 2.06593 A20 2.11235 -0.00297 0.00000 0.00844 0.00695 2.11930 A21 2.02311 -0.00299 0.00000 0.02634 0.02618 2.04929 A22 1.45216 0.01502 0.00000 -0.04626 -0.04570 1.40646 A23 1.42770 0.00947 0.00000 -0.05592 -0.05619 1.37151 A24 2.11993 0.00400 0.00000 -0.00983 -0.01385 2.10609 A25 1.52600 0.02344 0.00000 -0.03784 -0.03694 1.48906 A26 2.21140 0.00328 0.00000 0.01162 0.00746 2.21886 A27 2.06078 -0.00518 0.00000 0.01613 0.01546 2.07624 A28 1.43475 -0.00426 0.00000 -0.05428 -0.05446 1.38029 A29 2.03283 -0.00891 0.00000 0.00693 0.00667 2.03950 A30 1.97668 -0.00135 0.00000 -0.00178 -0.00191 1.97478 A31 1.55678 -0.00680 0.00000 0.07791 0.07810 1.63488 A32 1.54370 0.00694 0.00000 0.07537 0.07564 1.61933 D1 0.05867 -0.00187 0.00000 0.02939 0.02885 0.08752 D2 3.09487 -0.00827 0.00000 0.06989 0.06959 -3.11872 D3 -3.02006 0.00478 0.00000 -0.01179 -0.01212 -3.03219 D4 0.01614 -0.00162 0.00000 0.02870 0.02862 0.04476 D5 -1.01459 0.00439 0.00000 0.00729 0.00733 -1.00727 D6 0.35203 0.01642 0.00000 -0.09277 -0.09354 0.25849 D7 -3.08811 0.00228 0.00000 0.01745 0.01771 -3.07039 D8 2.06388 -0.00209 0.00000 0.04828 0.04835 2.11223 D9 -2.85268 0.00994 0.00000 -0.05177 -0.05252 -2.90520 D10 -0.00963 -0.00420 0.00000 0.05845 0.05873 0.04910 D11 1.17167 -0.00719 0.00000 0.02264 0.02265 1.19432 D12 -3.13963 0.00196 0.00000 0.02071 0.02095 -3.11868 D13 -0.51394 -0.02342 0.00000 0.01126 0.01117 -0.50277 D14 -1.86280 -0.00105 0.00000 -0.01869 -0.01887 -1.88167 D15 0.10908 0.00810 0.00000 -0.02062 -0.02057 0.08851 D16 2.73478 -0.01728 0.00000 -0.03007 -0.03035 2.70443 D17 -0.97593 -0.00040 0.00000 -0.01375 -0.01358 -0.98951 D18 1.16027 -0.00046 0.00000 -0.01900 -0.01891 1.14136 D19 -3.06232 0.00125 0.00000 -0.02496 -0.02484 -3.08716 D20 -3.10297 -0.00196 0.00000 -0.01833 -0.01834 -3.12130 D21 -0.96677 -0.00202 0.00000 -0.02358 -0.02366 -0.99043 D22 1.09382 -0.00032 0.00000 -0.02954 -0.02959 1.06423 D23 1.12742 -0.00180 0.00000 -0.01418 -0.01408 1.11334 D24 -3.01957 -0.00186 0.00000 -0.01944 -0.01941 -3.03898 D25 -0.95898 -0.00016 0.00000 -0.02540 -0.02534 -0.98432 D26 0.01783 -0.00079 0.00000 0.03590 0.03569 0.05351 D27 1.75537 0.00579 0.00000 -0.01843 -0.01875 1.73662 D28 -1.63381 -0.00217 0.00000 0.08930 0.08988 -1.54393 D29 -1.84450 -0.01112 0.00000 0.04550 0.04541 -1.79909 D30 -0.10695 -0.00454 0.00000 -0.00883 -0.00902 -0.11598 D31 2.78705 -0.01250 0.00000 0.09890 0.09960 2.88666 D32 1.81916 0.00843 0.00000 0.04158 0.04124 1.86040 D33 -2.72648 0.01500 0.00000 -0.01275 -0.01320 -2.73968 D34 0.16753 0.00704 0.00000 0.09498 0.09543 0.26296 D35 0.94371 -0.00389 0.00000 -0.03486 -0.03478 0.90893 D36 -1.28315 -0.00308 0.00000 -0.06338 -0.06366 -1.34681 D37 3.04266 0.00097 0.00000 -0.03561 -0.03579 3.00687 D38 -1.17999 -0.00569 0.00000 -0.01933 -0.01836 -1.19836 D39 2.87634 -0.00488 0.00000 -0.04785 -0.04724 2.82909 D40 0.91895 -0.00083 0.00000 -0.02008 -0.01937 0.89958 D41 2.95213 -0.00384 0.00000 -0.03397 -0.03367 2.91845 D42 0.72527 -0.00303 0.00000 -0.06248 -0.06255 0.66272 D43 -1.23211 0.00102 0.00000 -0.03472 -0.03469 -1.26680 D44 1.64677 -0.00963 0.00000 0.00816 0.00735 1.65413 D45 -1.74357 -0.01871 0.00000 0.11924 0.11826 -1.62531 D46 -1.81223 -0.02152 0.00000 0.12310 0.12383 -1.68841 D47 1.61573 -0.00734 0.00000 0.01488 0.01557 1.63130 D48 0.77389 -0.00463 0.00000 -0.01245 -0.01661 0.75728 Item Value Threshold Converged? Maximum Force 0.023441 0.000450 NO RMS Force 0.008273 0.000300 NO Maximum Displacement 0.109317 0.001800 NO RMS Displacement 0.033165 0.001200 NO Predicted change in Energy= 7.501617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653060 0.661106 -0.069969 2 6 0 -0.726886 0.667992 -0.078000 3 6 0 -1.468058 -0.509207 0.186147 4 6 0 -1.052322 -0.673372 1.891403 5 6 0 0.371951 -0.721662 1.916503 6 6 0 1.417499 -0.494254 0.092083 7 1 0 1.171374 1.628977 -0.178197 8 1 0 -1.247580 1.623968 -0.233798 9 1 0 -2.571210 -0.448166 0.144166 10 1 0 -1.034457 -1.502397 -0.062953 11 1 0 -1.561671 0.251004 2.233494 12 1 0 -1.602086 -1.628263 2.027343 13 1 0 0.969794 0.164201 2.161590 14 1 0 0.845965 -1.705841 1.813661 15 1 0 1.072431 -1.538495 0.006321 16 1 0 2.510105 -0.404459 0.154392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379987 0.000000 3 C 2.436056 1.415947 0.000000 4 C 2.921667 2.404935 1.762862 0.000000 5 C 2.436625 2.667700 2.534738 1.425312 0.000000 6 C 1.394806 2.445022 2.887128 3.060988 2.115039 7 H 1.103240 2.130006 3.416310 3.811677 3.248438 8 H 2.136908 1.099675 2.185269 3.135662 3.570526 9 H 3.416469 2.167187 1.105638 2.326065 3.446473 10 H 2.743812 2.192125 1.111974 2.122994 2.550642 11 H 3.221671 2.492740 2.185936 1.109476 2.187569 12 H 3.837397 3.235928 2.158762 1.110197 2.175094 13 H 2.308050 2.854521 3.209201 2.205330 1.096465 14 H 3.031124 3.418673 3.071715 2.162296 1.097211 15 H 2.240521 2.848374 2.746971 2.969266 2.192415 16 H 2.152762 3.417933 3.979668 3.972456 2.788791 6 7 8 9 10 6 C 0.000000 7 H 2.154470 0.000000 8 H 3.419899 2.419598 0.000000 9 H 3.989316 4.292479 2.487688 0.000000 10 H 2.655650 3.832033 3.138274 1.875076 0.000000 11 H 3.743863 3.896742 2.840988 2.423490 2.937012 12 H 3.761529 4.813118 3.976863 2.424498 2.169650 13 H 2.217400 2.767817 3.575689 4.121129 3.426829 14 H 2.181381 3.898000 4.434258 4.005752 2.664405 15 H 1.103117 3.174384 3.929539 3.805777 2.108335 16 H 1.098059 2.457169 4.287820 5.081514 3.717072 11 12 13 14 15 11 H 0.000000 12 H 1.890973 0.000000 13 H 2.533973 3.137756 0.000000 14 H 3.130848 2.458582 1.906159 0.000000 15 H 3.886013 3.353450 2.748616 1.829145 0.000000 16 H 4.618621 4.681427 2.593218 2.686286 1.837082 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 1.189446 -0.682006 -0.300478 2 6 0 -0.046798 -1.290825 -0.226966 3 6 0 -1.070473 -0.774965 0.604226 4 6 0 -1.379213 0.710148 -0.293997 5 6 0 -0.118627 1.373220 -0.346663 6 6 0 1.563043 0.402998 0.492412 7 1 0 1.907894 -1.068126 -1.043365 8 1 0 -0.247141 -2.155479 -0.876214 9 1 0 -2.033134 -1.317632 0.639317 10 1 0 -0.803014 -0.215840 1.527444 11 1 0 -1.765076 0.222304 -1.212721 12 1 0 -2.133615 1.095173 0.423756 13 1 0 0.519431 1.318422 -1.236672 14 1 0 0.131671 2.049043 0.480674 15 1 0 1.057262 0.768406 1.402098 16 1 0 2.541450 0.872309 0.324481 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047920 3.9174549 2.7022816 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8436107292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 -0.006604 -0.008876 -0.031741 Ang= -3.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.134669821562 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0063 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 -0.014089269 0.010129490 -0.031739047 2 6 0.013935719 0.015527408 -0.030348449 3 6 0.008224997 -0.009070279 0.042397705 4 6 -0.012862797 0.004130461 -0.041172731 5 6 0.019073986 -0.007679727 0.003920353 6 6 -0.013423682 -0.004832937 0.018868965 7 1 0.001731577 -0.000559793 0.001106349 8 1 -0.002004538 -0.001123995 0.001764414 9 1 0.001185664 -0.000956451 -0.004256812 10 1 -0.005576035 0.002056631 -0.019410653 11 1 0.003190385 -0.005272663 0.015249549 12 1 0.002507974 0.001364113 0.015668703 13 1 -0.002285535 -0.004286236 0.021875438 14 1 0.000587617 -0.004534317 0.025253672 15 1 0.000224540 0.004614539 -0.024421131 16 1 -0.000420601 0.000493757 0.005243675 ------------------------------------------------------------------- Cartesian Forces: Max 0.042397705 RMS 0.014622935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021252155 RMS 0.007425905 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.04700 -0.00140 0.00577 0.00666 0.01041 Eigenvalues --- 0.01440 0.01981 0.02104 0.02181 0.03100 Eigenvalues --- 0.03244 0.03684 0.03880 0.04338 0.04717 Eigenvalues --- 0.04791 0.04911 0.05215 0.06010 0.06394 Eigenvalues --- 0.07127 0.07673 0.08882 0.10103 0.11039 Eigenvalues --- 0.13075 0.14591 0.18250 0.28419 0.31114 Eigenvalues --- 0.32284 0.33271 0.33500 0.33799 0.34016 Eigenvalues --- 0.34667 0.35384 0.35743 0.39335 0.49623 Eigenvalues --- 0.52836 0.590931000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R6 D6 D33 D46 1 0.52126 0.43662 -0.21526 -0.21235 0.20425 D31 D45 D9 D13 D16 1 0.19765 0.19684 -0.17868 0.17319 0.15496 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06039 0.06542 -0.02625 -0.04700 2 R2 0.07956 -0.10983 0.00651 -0.00140 3 R3 -0.00017 0.00555 -0.00210 0.00577 4 R4 0.09454 -0.09110 -0.00522 0.00666 5 R5 -0.00354 0.00383 -0.00161 0.01041 6 R6 -0.42110 0.43662 0.00253 0.01440 7 R7 0.01024 -0.00914 -0.00312 0.01981 8 R8 0.01653 -0.01525 0.00136 0.02104 9 R9 0.11788 -0.13151 0.01265 0.02181 10 R10 0.01338 -0.01336 0.00562 0.03100 11 R11 0.01407 -0.01380 -0.00148 0.03244 12 R12 -0.24732 0.52126 0.00300 0.03684 13 R13 0.00092 -0.01146 0.00050 0.03880 14 R14 0.00028 -0.00339 -0.00204 0.04338 15 R15 0.00669 -0.01158 0.00795 0.04717 16 R16 0.00294 0.00017 0.00210 0.04791 17 R17 0.10793 0.04881 -0.00463 0.04911 18 A1 -0.02348 0.04013 -0.00288 0.05215 19 A2 0.03250 -0.03910 -0.01168 0.06010 20 A3 -0.01030 -0.00035 -0.00273 0.06394 21 A4 -0.05062 0.04002 -0.00602 0.07127 22 A5 0.04259 -0.03950 0.01078 0.07673 23 A6 0.00277 0.00057 -0.00431 0.08882 24 A7 0.12605 -0.03988 0.00651 0.10103 25 A8 -0.06092 0.04487 -0.02603 0.11039 26 A9 -0.07109 0.03999 0.00284 0.13075 27 A10 0.03881 -0.07257 -0.00878 0.14591 28 A11 0.13321 -0.07688 0.04406 0.18250 29 A12 -0.02081 0.01123 0.00141 0.28419 30 A13 0.09208 -0.05530 -0.00811 0.31114 31 A14 0.10780 -0.07886 0.01179 0.32284 32 A15 0.11215 -0.07619 0.00017 0.33271 33 A16 -0.07019 0.05243 0.00047 0.33500 34 A17 -0.07672 0.06121 -0.00315 0.33799 35 A18 -0.00969 -0.00890 -0.00167 0.34016 36 A19 -0.09855 0.02621 -0.00902 0.34667 37 A20 -0.01516 0.01858 -0.00091 0.35384 38 A21 -0.05583 0.06375 -0.00725 0.35743 39 A22 0.11046 -0.09354 -0.01897 0.39335 40 A23 0.12097 -0.12367 -0.01379 0.49623 41 A24 0.05341 -0.05708 0.00468 0.52836 42 A25 0.12649 -0.08186 0.01652 0.59093 43 A26 0.03166 -0.00950 0.000001000.00000 44 A27 -0.03348 0.02823 0.000001000.00000 45 A28 0.06267 -0.09461 0.000001000.00000 46 A29 -0.06529 0.02565 0.000001000.00000 47 A30 -0.02154 0.00958 0.000001000.00000 48 A31 -0.10589 0.12875 0.000001000.00000 49 A32 -0.04210 0.09906 0.000001000.00000 50 D1 0.01392 0.00316 0.000001000.00000 51 D2 -0.07954 0.02254 0.000001000.00000 52 D3 0.08364 -0.03352 0.000001000.00000 53 D4 -0.00982 -0.01414 0.000001000.00000 54 D5 0.05350 -0.02867 0.000001000.00000 55 D6 0.22810 -0.21526 0.000001000.00000 56 D7 0.06225 -0.01639 0.000001000.00000 57 D8 -0.01639 0.00791 0.000001000.00000 58 D9 0.15820 -0.17868 0.000001000.00000 59 D10 -0.00765 0.02019 0.000001000.00000 60 D11 -0.09295 0.06785 0.000001000.00000 61 D12 0.01061 -0.02726 0.000001000.00000 62 D13 -0.30893 0.17319 0.000001000.00000 63 D14 0.00048 0.04962 0.000001000.00000 64 D15 0.10403 -0.04549 0.000001000.00000 65 D16 -0.21551 0.15496 0.000001000.00000 66 D17 -0.00029 0.02668 0.000001000.00000 67 D18 -0.00698 0.03635 0.000001000.00000 68 D19 0.01872 0.00228 0.000001000.00000 69 D20 -0.00051 0.01930 0.000001000.00000 70 D21 -0.00720 0.02897 0.000001000.00000 71 D22 0.01850 -0.00510 0.000001000.00000 72 D23 -0.03223 0.04827 0.000001000.00000 73 D24 -0.03891 0.05794 0.000001000.00000 74 D25 -0.01321 0.02387 0.000001000.00000 75 D26 0.00455 -0.01767 0.000001000.00000 76 D27 0.07472 -0.11227 0.000001000.00000 77 D28 -0.06382 0.08828 0.000001000.00000 78 D29 -0.15630 0.09170 0.000001000.00000 79 D30 -0.08613 -0.00289 0.000001000.00000 80 D31 -0.22467 0.19765 0.000001000.00000 81 D32 0.16363 -0.11776 0.000001000.00000 82 D33 0.23380 -0.21235 0.000001000.00000 83 D34 0.09526 -0.01180 0.000001000.00000 84 D35 -0.04173 0.01412 0.000001000.00000 85 D36 -0.01857 -0.02667 0.000001000.00000 86 D37 -0.02483 0.00733 0.000001000.00000 87 D38 -0.07026 0.03905 0.000001000.00000 88 D39 -0.04710 -0.00173 0.000001000.00000 89 D40 -0.05336 0.03226 0.000001000.00000 90 D41 -0.04750 0.02535 0.000001000.00000 91 D42 -0.02433 -0.01544 0.000001000.00000 92 D43 -0.03060 0.01856 0.000001000.00000 93 D44 -0.03369 -0.00836 0.000001000.00000 94 D45 -0.17680 0.19684 0.000001000.00000 95 D46 -0.19047 0.20425 0.000001000.00000 96 D47 -0.03125 0.01327 0.000001000.00000 97 D48 -0.09132 0.06274 0.000001000.00000 RFO step: Lambda0=1.173379520D-02 Lambda=-2.88536153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.04043696 RMS(Int)= 0.00083710 Iteration 2 RMS(Cart)= 0.00106531 RMS(Int)= 0.00040184 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00040183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60780 -0.01319 0.00000 0.00067 0.00046 2.60826 R2 2.63580 0.01209 0.00000 -0.02914 -0.02865 2.60715 R3 2.08482 0.00021 0.00000 0.00155 0.00155 2.08637 R4 2.67575 0.01532 0.00000 -0.01179 -0.01248 2.66327 R5 2.07808 -0.00028 0.00000 0.00018 0.00018 2.07827 R6 3.33133 0.00619 0.00000 0.11190 0.11218 3.44351 R7 2.08935 -0.00107 0.00000 -0.00253 -0.00253 2.08683 R8 2.10133 0.00034 0.00000 -0.00404 -0.00404 2.09728 R9 2.69345 0.00510 0.00000 -0.02814 -0.02792 2.66553 R10 2.09660 -0.00116 0.00000 -0.00429 -0.00429 2.09232 R11 2.09797 -0.00050 0.00000 -0.00375 -0.00375 2.09422 R12 3.99685 0.01502 0.00000 0.18173 0.18113 4.17798 R13 2.07202 0.00018 0.00000 -0.00709 -0.00709 2.06493 R14 2.07343 -0.00526 0.00000 -0.00660 -0.00648 2.06695 R15 2.08459 -0.00314 0.00000 -0.00864 -0.00827 2.07632 R16 2.07503 -0.00008 0.00000 -0.00059 -0.00059 2.07444 R17 3.45658 0.01557 0.00000 0.18900 0.18930 3.64588 A1 2.15658 -0.00425 0.00000 0.00233 0.00225 2.15883 A2 2.05426 0.00399 0.00000 -0.00021 -0.00028 2.05398 A3 2.07214 0.00014 0.00000 -0.00253 -0.00259 2.06955 A4 2.11554 -0.00842 0.00000 0.00235 0.00081 2.11635 A5 2.06991 0.00630 0.00000 0.00281 0.00322 2.07313 A6 2.09593 0.00177 0.00000 -0.00736 -0.00693 2.08900 A7 1.70564 0.02010 0.00000 0.02929 0.02943 1.73507 A8 2.05928 -0.00598 0.00000 -0.00039 0.00018 2.05946 A9 2.09056 -0.00365 0.00000 -0.00315 -0.00395 2.08661 A10 1.85164 -0.00255 0.00000 -0.02736 -0.02731 1.82433 A11 1.61237 0.00253 0.00000 0.01197 0.01177 1.62414 A12 2.01514 -0.00079 0.00000 -0.00398 -0.00393 2.01122 A13 1.82952 0.00307 0.00000 0.01367 0.01356 1.84308 A14 1.68344 0.00638 0.00000 -0.01090 -0.01027 1.67317 A15 1.65265 0.00623 0.00000 0.00105 0.00040 1.65305 A16 2.07322 -0.00266 0.00000 0.00522 0.00486 2.07809 A17 2.05278 -0.00438 0.00000 0.00175 0.00212 2.05490 A18 2.03926 -0.00083 0.00000 -0.00953 -0.00954 2.02972 A19 2.06593 -0.01500 0.00000 -0.04107 -0.04152 2.02441 A20 2.11930 -0.00254 0.00000 0.00053 0.00060 2.11990 A21 2.04929 -0.00255 0.00000 0.01732 0.01714 2.06643 A22 1.40646 0.01304 0.00000 0.00959 0.00956 1.41602 A23 1.37151 0.00716 0.00000 -0.00014 0.00055 1.37206 A24 2.10609 0.00442 0.00000 -0.01437 -0.01459 2.09149 A25 1.48906 0.02125 0.00000 0.01363 0.01381 1.50287 A26 2.21886 0.00419 0.00000 -0.00460 -0.00442 2.21444 A27 2.07624 -0.00458 0.00000 0.00820 0.00799 2.08423 A28 1.38029 -0.00544 0.00000 -0.01175 -0.01211 1.36818 A29 2.03950 -0.00762 0.00000 -0.02569 -0.02570 2.01380 A30 1.97478 -0.00125 0.00000 -0.00035 -0.00048 1.97430 A31 1.63488 -0.00537 0.00000 -0.01625 -0.01692 1.61796 A32 1.61933 0.00791 0.00000 -0.00150 -0.00134 1.61799 D1 0.08752 -0.00137 0.00000 -0.01049 -0.01056 0.07696 D2 -3.11872 -0.00776 0.00000 -0.05010 -0.05040 3.11406 D3 -3.03219 0.00447 0.00000 0.01163 0.01189 -3.02029 D4 0.04476 -0.00191 0.00000 -0.02797 -0.02795 0.01681 D5 -1.00727 0.00395 0.00000 -0.00493 -0.00435 -1.01162 D6 0.25849 0.01296 0.00000 -0.00749 -0.00735 0.25114 D7 -3.07039 0.00132 0.00000 0.01526 0.01574 -3.05465 D8 2.11223 -0.00191 0.00000 -0.02724 -0.02696 2.08527 D9 -2.90520 0.00711 0.00000 -0.02980 -0.02997 -2.93516 D10 0.04910 -0.00454 0.00000 -0.00705 -0.00687 0.04223 D11 1.19432 -0.00630 0.00000 -0.00012 -0.00042 1.19390 D12 -3.11868 0.00118 0.00000 -0.01430 -0.01423 -3.13292 D13 -0.50277 -0.02044 0.00000 -0.03087 -0.03089 -0.53366 D14 -1.88167 0.00001 0.00000 0.03970 0.03941 -1.84226 D15 0.08851 0.00750 0.00000 0.02551 0.02559 0.11410 D16 2.70443 -0.01413 0.00000 0.00895 0.00893 2.71336 D17 -0.98951 -0.00101 0.00000 0.04501 0.04556 -0.94395 D18 1.14136 -0.00051 0.00000 0.05054 0.05086 1.19222 D19 -3.08716 0.00068 0.00000 0.03937 0.03970 -3.04746 D20 -3.12130 -0.00215 0.00000 0.04230 0.04262 -3.07868 D21 -0.99043 -0.00165 0.00000 0.04783 0.04792 -0.94251 D22 1.06423 -0.00046 0.00000 0.03666 0.03676 1.10099 D23 1.11334 -0.00169 0.00000 0.04773 0.04816 1.16149 D24 -3.03898 -0.00119 0.00000 0.05327 0.05346 -2.98552 D25 -0.98432 0.00000 0.00000 0.04209 0.04230 -0.94202 D26 0.05351 -0.00167 0.00000 -0.05534 -0.05452 -0.00101 D27 1.73662 0.00388 0.00000 -0.07009 -0.06944 1.66718 D28 -1.54393 -0.00125 0.00000 -0.04286 -0.04177 -1.58569 D29 -1.79909 -0.01030 0.00000 -0.05317 -0.05296 -1.85205 D30 -0.11598 -0.00475 0.00000 -0.06791 -0.06788 -0.18386 D31 2.88666 -0.00987 0.00000 -0.04069 -0.04020 2.84646 D32 1.86040 0.00588 0.00000 -0.04515 -0.04494 1.81545 D33 -2.73968 0.01143 0.00000 -0.05990 -0.05986 -2.79954 D34 0.26296 0.00631 0.00000 -0.03267 -0.03219 0.23077 D35 0.90893 -0.00384 0.00000 0.03423 0.03470 0.94363 D36 -1.34681 -0.00297 0.00000 0.04028 0.04061 -1.30620 D37 3.00687 0.00086 0.00000 0.04577 0.04581 3.05267 D38 -1.19836 -0.00592 0.00000 0.03380 0.03414 -1.16422 D39 2.82909 -0.00505 0.00000 0.03986 0.04004 2.86913 D40 0.89958 -0.00122 0.00000 0.04534 0.04524 0.94482 D41 2.91845 -0.00361 0.00000 0.05261 0.05328 2.97174 D42 0.66272 -0.00274 0.00000 0.05866 0.05919 0.72190 D43 -1.26680 0.00109 0.00000 0.06415 0.06439 -1.20241 D44 1.65413 -0.00927 0.00000 -0.05094 -0.05058 1.60355 D45 -1.62531 -0.01493 0.00000 -0.02271 -0.02215 -1.64746 D46 -1.68841 -0.01838 0.00000 -0.01665 -0.01575 -1.70416 D47 1.63130 -0.00696 0.00000 -0.03910 -0.03843 1.59288 D48 0.75728 -0.00361 0.00000 0.05912 0.05927 0.81655 Item Value Threshold Converged? Maximum Force 0.021252 0.000450 NO RMS Force 0.007426 0.000300 NO Maximum Displacement 0.172634 0.001800 NO RMS Displacement 0.040577 0.001200 NO Predicted change in Energy=-7.555083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664696 0.653644 -0.115172 2 6 0 -0.715376 0.674048 -0.110574 3 6 0 -1.463044 -0.489068 0.162178 4 6 0 -1.049350 -0.702960 1.923887 5 6 0 0.359853 -0.717345 1.983598 6 6 0 1.413716 -0.492689 0.053071 7 1 0 1.191616 1.618244 -0.219349 8 1 0 -1.231066 1.638545 -0.225936 9 1 0 -2.564598 -0.413501 0.143521 10 1 0 -1.052108 -1.481768 -0.116051 11 1 0 -1.593586 0.194023 2.277631 12 1 0 -1.579785 -1.670702 2.025132 13 1 0 0.930458 0.187266 2.207444 14 1 0 0.874043 -1.679524 1.905015 15 1 0 1.055576 -1.529514 -0.009875 16 1 0 2.506863 -0.417566 0.119665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380231 0.000000 3 C 2.431047 1.409340 0.000000 4 C 2.989328 2.479258 1.822226 0.000000 5 C 2.525346 2.734529 2.587012 1.410540 0.000000 6 C 1.379643 2.433329 2.878831 3.100139 2.210890 7 H 1.104062 2.130718 3.410799 3.873419 3.316592 8 H 2.139209 1.099772 2.175128 3.183929 3.600456 9 H 3.410874 2.160313 1.104301 2.355730 3.468518 10 H 2.739963 2.181963 1.109834 2.183551 2.643200 11 H 3.322137 2.589440 2.226835 1.107207 2.175539 12 H 3.875717 3.287294 2.209182 1.108214 2.161668 13 H 2.383838 2.884257 3.220154 2.189188 1.092711 14 H 3.093324 3.482550 3.149069 2.157191 1.093781 15 H 2.220372 2.828798 2.730490 2.975456 2.262209 16 H 2.143879 3.409906 3.970778 3.997913 2.858980 6 7 8 9 10 6 C 0.000000 7 H 2.139995 0.000000 8 H 3.408061 2.422777 0.000000 9 H 3.980131 4.285886 2.475015 0.000000 10 H 2.662174 3.828191 3.127371 1.869812 0.000000 11 H 3.803171 4.002582 2.913059 2.422060 2.971731 12 H 3.773300 4.851343 4.017466 2.467969 2.213325 13 H 2.310238 2.829351 3.563669 4.103184 3.480643 14 H 2.264845 3.935613 4.470125 4.065701 2.798906 15 H 1.098742 3.157652 3.913057 3.791395 2.110897 16 H 1.097746 2.447310 4.280087 5.071519 3.722145 11 12 13 14 15 11 H 0.000000 12 H 1.881793 0.000000 13 H 2.525029 3.128355 0.000000 14 H 3.120611 2.456782 1.891971 0.000000 15 H 3.901452 3.332615 2.807044 1.929317 0.000000 16 H 4.673814 4.679941 2.685087 2.728757 1.832878 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 1.273061 -0.566933 -0.308759 2 6 0 0.104321 -1.299207 -0.255317 3 6 0 -0.958599 -0.919533 0.588655 4 6 0 -1.472509 0.613987 -0.250823 5 6 0 -0.307016 1.402652 -0.347044 6 6 0 1.533501 0.519036 0.501340 7 1 0 2.019402 -0.847040 -1.072609 8 1 0 -0.029596 -2.134773 -0.957737 9 1 0 -1.865787 -1.549177 0.595062 10 1 0 -0.740112 -0.394807 1.541891 11 1 0 -1.863803 0.119197 -1.160757 12 1 0 -2.221305 0.891818 0.517455 13 1 0 0.310075 1.400708 -1.248827 14 1 0 -0.084647 2.103222 0.462962 15 1 0 0.988489 0.809539 1.410077 16 1 0 2.450733 1.101299 0.344168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8630406 3.8380753 2.6253830 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0439492997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998573 -0.013327 -0.005807 -0.051397 Ang= -6.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.127976947452 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0060 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 -0.001505095 0.007878840 -0.021549166 2 6 -0.004010912 0.005979752 -0.017835680 3 6 0.007698071 -0.002332341 0.024333962 4 6 -0.002429826 0.003935469 -0.026315412 5 6 0.005552566 -0.005844387 -0.000515202 6 6 -0.005019831 -0.004886696 0.015356852 7 1 0.001103288 -0.000023745 0.000751228 8 1 -0.001416905 -0.000564014 0.000723490 9 1 0.000580358 -0.001065227 -0.002448658 10 1 -0.004195762 0.002044165 -0.011969588 11 1 0.002183915 -0.003836325 0.010063717 12 1 0.000865296 0.001101779 0.010361122 13 1 -0.000172572 -0.001552995 0.014540594 14 1 0.002231696 -0.003656070 0.017250036 15 1 -0.001791950 0.002270698 -0.016636798 16 1 0.000327665 0.000551096 0.003889503 ------------------------------------------------------------------- Cartesian Forces: Max 0.026315412 RMS 0.008964360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013451002 RMS 0.004603255 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05879 -0.00021 0.00598 0.00927 0.01160 Eigenvalues --- 0.01436 0.01983 0.02108 0.02528 0.03117 Eigenvalues --- 0.03248 0.03676 0.03902 0.04379 0.04753 Eigenvalues --- 0.04878 0.04927 0.05203 0.06033 0.06424 Eigenvalues --- 0.07137 0.07786 0.09056 0.10155 0.11147 Eigenvalues --- 0.13095 0.14616 0.18214 0.28442 0.31149 Eigenvalues --- 0.32456 0.33272 0.33502 0.33801 0.34057 Eigenvalues --- 0.34696 0.35389 0.35768 0.39808 0.49707 Eigenvalues --- 0.53022 0.590951000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D6 D31 1 0.50629 0.46823 -0.20567 -0.20349 0.18969 D46 D45 D9 D13 R9 1 0.18267 0.18170 -0.17074 0.16991 -0.14885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06169 0.10508 -0.01557 -0.05879 2 R2 0.06635 -0.10227 0.00423 -0.00021 3 R3 0.00053 0.00396 0.00140 0.00598 4 R4 0.09044 -0.11216 0.00044 0.00927 5 R5 -0.00368 0.00344 -0.00213 0.01160 6 R6 -0.37234 0.46823 0.00164 0.01436 7 R7 0.00909 -0.00901 -0.00129 0.01983 8 R8 0.01478 -0.01812 -0.00033 0.02108 9 R9 0.10485 -0.14885 0.00655 0.02528 10 R10 0.01141 -0.01455 0.00522 0.03117 11 R11 0.01241 -0.01465 -0.00125 0.03248 12 R12 -0.15543 0.50629 0.00273 0.03676 13 R13 -0.00295 -0.00260 -0.00048 0.03902 14 R14 -0.00314 0.00133 0.00101 0.04379 15 R15 0.00212 -0.00845 -0.00367 0.04753 16 R16 0.00257 0.00150 -0.00503 0.04878 17 R17 0.20657 0.05484 -0.00009 0.04927 18 A1 -0.02467 0.04022 0.00278 0.05203 19 A2 0.03347 -0.04523 -0.00738 0.06033 20 A3 -0.01177 0.00626 -0.00141 0.06424 21 A4 -0.05386 0.03894 -0.00332 0.07137 22 A5 0.04478 -0.04534 0.00622 0.07786 23 A6 -0.00126 0.00860 -0.00303 0.09056 24 A7 0.14491 -0.04599 0.00809 0.10155 25 A8 -0.06184 0.05076 -0.01636 0.11147 26 A9 -0.08108 0.04935 0.00278 0.13095 27 A10 0.02510 -0.07310 -0.00534 0.14616 28 A11 0.14335 -0.08582 0.02863 0.18214 29 A12 -0.02247 0.00670 0.00056 0.28442 30 A13 0.10053 -0.04791 -0.00552 0.31149 31 A14 0.10475 -0.08011 0.00307 0.32456 32 A15 0.11486 -0.08179 0.00039 0.33272 33 A16 -0.07047 0.05159 -0.00019 0.33502 34 A17 -0.07810 0.06665 -0.00184 0.33801 35 A18 -0.01385 -0.01336 0.00129 0.34057 36 A19 -0.12407 0.03581 -0.00419 0.34696 37 A20 -0.01334 0.01566 -0.00017 0.35389 38 A21 -0.04458 0.07081 -0.00317 0.35768 39 A22 0.11769 -0.09791 -0.00507 0.39808 40 A23 0.12326 -0.12001 -0.00839 0.49707 41 A24 0.04549 -0.06783 0.00867 0.53022 42 A25 0.13615 -0.07860 0.01040 0.59095 43 A26 0.02963 -0.02509 0.000001000.00000 44 A27 -0.02719 0.03081 0.000001000.00000 45 A28 0.05701 -0.09711 0.000001000.00000 46 A29 -0.08097 0.02401 0.000001000.00000 47 A30 -0.02163 0.01824 0.000001000.00000 48 A31 -0.11472 0.11423 0.000001000.00000 49 A32 -0.04292 0.09363 0.000001000.00000 50 D1 0.01078 0.00001 0.000001000.00000 51 D2 -0.10341 0.02464 0.000001000.00000 52 D3 0.09081 -0.03367 0.000001000.00000 53 D4 -0.02338 -0.00905 0.000001000.00000 54 D5 0.05054 -0.02261 0.000001000.00000 55 D6 0.22492 -0.20349 0.000001000.00000 56 D7 0.06934 -0.01012 0.000001000.00000 57 D8 -0.02910 0.01014 0.000001000.00000 58 D9 0.14529 -0.17074 0.000001000.00000 59 D10 -0.01029 0.02263 0.000001000.00000 60 D11 -0.09468 0.05392 0.000001000.00000 61 D12 0.00391 -0.04321 0.000001000.00000 62 D13 -0.32966 0.16991 0.000001000.00000 63 D14 0.01786 0.03223 0.000001000.00000 64 D15 0.11645 -0.06489 0.000001000.00000 65 D16 -0.21712 0.14822 0.000001000.00000 66 D17 0.02209 0.02239 0.000001000.00000 67 D18 0.01747 0.03209 0.000001000.00000 68 D19 0.03670 -0.00599 0.000001000.00000 69 D20 0.02108 0.01210 0.000001000.00000 70 D21 0.01646 0.02180 0.000001000.00000 71 D22 0.03570 -0.01628 0.000001000.00000 72 D23 -0.00575 0.04643 0.000001000.00000 73 D24 -0.01038 0.05613 0.000001000.00000 74 D25 0.00886 0.01804 0.000001000.00000 75 D26 -0.02182 -0.01128 0.000001000.00000 76 D27 0.04104 -0.10573 0.000001000.00000 77 D28 -0.08465 0.08287 0.000001000.00000 78 D29 -0.18510 0.09554 0.000001000.00000 79 D30 -0.12224 0.00110 0.000001000.00000 80 D31 -0.24793 0.18969 0.000001000.00000 81 D32 0.14537 -0.11122 0.000001000.00000 82 D33 0.20824 -0.20567 0.000001000.00000 83 D34 0.08254 -0.01707 0.000001000.00000 84 D35 -0.02599 0.00608 0.000001000.00000 85 D36 0.00069 -0.01718 0.000001000.00000 86 D37 -0.00341 0.00542 0.000001000.00000 87 D38 -0.05344 0.03115 0.000001000.00000 88 D39 -0.02675 0.00789 0.000001000.00000 89 D40 -0.03086 0.03049 0.000001000.00000 90 D41 -0.02275 0.03210 0.000001000.00000 91 D42 0.00393 0.00884 0.000001000.00000 92 D43 -0.00018 0.03144 0.000001000.00000 93 D44 -0.06207 -0.00904 0.000001000.00000 94 D45 -0.18941 0.18170 0.000001000.00000 95 D46 -0.20158 0.18267 0.000001000.00000 96 D47 -0.05348 -0.00171 0.000001000.00000 97 D48 -0.06418 0.08714 0.000001000.00000 RFO step: Lambda0=3.869150287D-03 Lambda=-1.36765084D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.03557852 RMS(Int)= 0.00146886 Iteration 2 RMS(Cart)= 0.00140336 RMS(Int)= 0.00080494 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00080494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60826 0.00098 0.00000 0.02739 0.02719 2.63544 R2 2.60715 0.01034 0.00000 -0.00978 -0.00963 2.59752 R3 2.08637 0.00043 0.00000 -0.00130 -0.00130 2.08508 R4 2.66327 0.00472 0.00000 -0.02625 -0.02660 2.63666 R5 2.07827 0.00009 0.00000 0.00024 0.00024 2.07851 R6 3.44351 0.00513 0.00000 0.14982 0.14999 3.59350 R7 2.08683 -0.00061 0.00000 -0.00314 -0.00314 2.08369 R8 2.09728 -0.00038 0.00000 -0.00725 -0.00725 2.09003 R9 2.66553 0.00025 0.00000 -0.03335 -0.03313 2.63241 R10 2.09232 -0.00097 0.00000 -0.00558 -0.00558 2.08674 R11 2.09422 -0.00043 0.00000 -0.00544 -0.00544 2.08878 R12 4.17798 0.00886 0.00000 0.05428 0.05289 4.23087 R13 2.06493 0.00160 0.00000 0.00410 0.00410 2.06902 R14 2.06695 -0.00176 0.00000 -0.00176 -0.00097 2.06598 R15 2.07632 -0.00113 0.00000 -0.00424 -0.00338 2.07294 R16 2.07444 0.00060 0.00000 -0.00067 -0.00067 2.07377 R17 3.64588 0.00991 0.00000 0.21215 0.21276 3.85864 A1 2.15883 -0.00346 0.00000 -0.00674 -0.00725 2.15158 A2 2.05398 0.00269 0.00000 -0.00257 -0.00253 2.05144 A3 2.06955 0.00060 0.00000 0.00805 0.00802 2.07758 A4 2.11635 -0.00567 0.00000 0.00282 0.00181 2.11816 A5 2.07313 0.00390 0.00000 -0.00472 -0.00444 2.06868 A6 2.08900 0.00135 0.00000 -0.00066 -0.00027 2.08873 A7 1.73507 0.01184 0.00000 0.00237 0.00342 1.73849 A8 2.05946 -0.00391 0.00000 0.01221 0.01207 2.07153 A9 2.08661 -0.00189 0.00000 0.01409 0.01358 2.10019 A10 1.82433 -0.00069 0.00000 -0.03166 -0.03173 1.79260 A11 1.62414 0.00110 0.00000 -0.01161 -0.01224 1.61189 A12 2.01122 -0.00073 0.00000 -0.00513 -0.00564 2.00557 A13 1.84308 0.00393 0.00000 0.01265 0.01281 1.85589 A14 1.67317 0.00345 0.00000 -0.02624 -0.02573 1.64744 A15 1.65305 0.00328 0.00000 -0.01517 -0.01589 1.63716 A16 2.07809 -0.00167 0.00000 0.00884 0.00856 2.08665 A17 2.05490 -0.00324 0.00000 0.01390 0.01413 2.06903 A18 2.02972 -0.00052 0.00000 -0.00913 -0.00957 2.02015 A19 2.02441 -0.00844 0.00000 -0.01893 -0.02071 2.00370 A20 2.11990 -0.00133 0.00000 -0.00505 -0.00530 2.11460 A21 2.06643 -0.00121 0.00000 0.02950 0.03064 2.09706 A22 1.41602 0.00778 0.00000 0.01691 0.01845 1.43447 A23 1.37206 0.00447 0.00000 0.02426 0.02420 1.39626 A24 2.09149 0.00213 0.00000 -0.02823 -0.02966 2.06183 A25 1.50287 0.01273 0.00000 0.02306 0.02538 1.52824 A26 2.21444 0.00177 0.00000 -0.03210 -0.03318 2.18127 A27 2.08423 -0.00228 0.00000 0.01227 0.01205 2.09628 A28 1.36818 -0.00327 0.00000 0.01491 0.01436 1.38254 A29 2.01380 -0.00458 0.00000 -0.03285 -0.03411 1.97969 A30 1.97430 -0.00041 0.00000 0.01637 0.01746 1.99176 A31 1.61796 -0.00386 0.00000 -0.06173 -0.06238 1.55557 A32 1.61799 0.00456 0.00000 -0.04984 -0.05054 1.56746 D1 0.07696 -0.00112 0.00000 -0.02606 -0.02669 0.05027 D2 3.11406 -0.00573 0.00000 -0.05443 -0.05493 3.05913 D3 -3.02029 0.00327 0.00000 0.00750 0.00709 -3.01320 D4 0.01681 -0.00135 0.00000 -0.02087 -0.02115 -0.00434 D5 -1.01162 0.00329 0.00000 -0.00521 -0.00460 -1.01622 D6 0.25114 0.00883 0.00000 0.04260 0.04208 0.29322 D7 -3.05465 0.00151 0.00000 0.01674 0.01723 -3.03742 D8 2.08527 -0.00108 0.00000 -0.03931 -0.03912 2.04614 D9 -2.93516 0.00446 0.00000 0.00850 0.00756 -2.92761 D10 0.04223 -0.00287 0.00000 -0.01736 -0.01729 0.02494 D11 1.19390 -0.00553 0.00000 -0.01542 -0.01583 1.17807 D12 -3.13292 -0.00032 0.00000 -0.04705 -0.04704 3.10323 D13 -0.53366 -0.01345 0.00000 -0.00679 -0.00694 -0.54059 D14 -1.84226 -0.00102 0.00000 0.01345 0.01297 -1.82929 D15 0.11410 0.00420 0.00000 -0.01818 -0.01824 0.09587 D16 2.71336 -0.00894 0.00000 0.02207 0.02187 2.73523 D17 -0.94395 -0.00165 0.00000 0.03617 0.03669 -0.90725 D18 1.19222 -0.00092 0.00000 0.03912 0.03944 1.23166 D19 -3.04746 -0.00043 0.00000 0.02365 0.02426 -3.02321 D20 -3.07868 -0.00200 0.00000 0.03323 0.03339 -3.04529 D21 -0.94251 -0.00127 0.00000 0.03619 0.03614 -0.90637 D22 1.10099 -0.00078 0.00000 0.02072 0.02095 1.12195 D23 1.16149 -0.00145 0.00000 0.04841 0.04842 1.20991 D24 -2.98552 -0.00072 0.00000 0.05136 0.05117 -2.93436 D25 -0.94202 -0.00023 0.00000 0.03589 0.03598 -0.90604 D26 -0.00101 -0.00086 0.00000 -0.04401 -0.04377 -0.04478 D27 1.66718 0.00289 0.00000 -0.03742 -0.03651 1.63067 D28 -1.58569 -0.00119 0.00000 -0.07833 -0.07713 -1.66283 D29 -1.85205 -0.00694 0.00000 -0.02407 -0.02441 -1.87646 D30 -0.18386 -0.00319 0.00000 -0.01748 -0.01715 -0.20100 D31 2.84646 -0.00727 0.00000 -0.05839 -0.05777 2.78868 D32 1.81545 0.00414 0.00000 -0.04871 -0.04902 1.76643 D33 -2.79954 0.00789 0.00000 -0.04213 -0.04176 -2.84130 D34 0.23077 0.00381 0.00000 -0.08304 -0.08239 0.14838 D35 0.94363 -0.00274 0.00000 0.02781 0.02811 0.97174 D36 -1.30620 -0.00138 0.00000 0.07271 0.07336 -1.23285 D37 3.05267 0.00028 0.00000 0.04672 0.04699 3.09966 D38 -1.16422 -0.00404 0.00000 0.02749 0.02774 -1.13647 D39 2.86913 -0.00267 0.00000 0.07239 0.07299 2.94213 D40 0.94482 -0.00101 0.00000 0.04640 0.04663 0.99145 D41 2.97174 -0.00223 0.00000 0.07112 0.07191 3.04365 D42 0.72190 -0.00086 0.00000 0.11601 0.11716 0.83907 D43 -1.20241 0.00079 0.00000 0.09003 0.09079 -1.11161 D44 1.60355 -0.00534 0.00000 -0.03734 -0.03544 1.56811 D45 -1.64746 -0.00958 0.00000 -0.07612 -0.07340 -1.72086 D46 -1.70416 -0.01194 0.00000 -0.08506 -0.08255 -1.78671 D47 1.59288 -0.00484 0.00000 -0.06059 -0.05892 1.53396 D48 0.81655 -0.00140 0.00000 0.09499 0.09312 0.90967 Item Value Threshold Converged? Maximum Force 0.013451 0.000450 NO RMS Force 0.004603 0.000300 NO Maximum Displacement 0.173532 0.001800 NO RMS Displacement 0.036264 0.001200 NO Predicted change in Energy=-4.714435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673064 0.649811 -0.145786 2 6 0 -0.721258 0.678402 -0.143499 3 6 0 -1.470662 -0.469081 0.118103 4 6 0 -1.025357 -0.728534 1.948528 5 6 0 0.365773 -0.713367 2.019265 6 6 0 1.404185 -0.498007 0.047489 7 1 0 1.202931 1.613374 -0.236468 8 1 0 -1.226827 1.651629 -0.227203 9 1 0 -2.570033 -0.388624 0.144957 10 1 0 -1.083264 -1.465685 -0.164615 11 1 0 -1.598221 0.147665 2.299932 12 1 0 -1.546995 -1.700853 2.013759 13 1 0 0.911802 0.209920 2.238713 14 1 0 0.927039 -1.651296 1.996844 15 1 0 1.008710 -1.517523 -0.039038 16 1 0 2.497022 -0.446700 0.133202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394617 0.000000 3 C 2.432512 1.395263 0.000000 4 C 3.028303 2.539394 1.901596 0.000000 5 C 2.576844 2.792168 2.654540 1.393010 0.000000 6 C 1.374547 2.436785 2.875859 3.093503 2.238879 7 H 1.103375 2.141336 3.407409 3.901795 3.347071 8 H 2.149384 1.099899 2.162430 3.231033 3.629903 9 H 3.417683 2.154001 1.102639 2.398840 3.498206 10 H 2.749612 2.174535 1.105996 2.238776 2.726724 11 H 3.375266 2.649736 2.270908 1.104256 2.162734 12 H 3.888177 3.316091 2.261990 1.105335 2.152636 13 H 2.436459 2.925969 3.261006 2.171978 1.094881 14 H 3.154434 3.567274 3.267455 2.160017 1.093267 15 H 2.195766 2.797461 2.696517 2.951330 2.301445 16 H 2.146392 3.420490 3.967776 3.972656 2.858421 6 7 8 9 10 6 C 0.000000 7 H 2.139874 0.000000 8 H 3.408609 2.430076 0.000000 9 H 3.976918 4.288209 2.470898 0.000000 10 H 2.677460 3.835682 3.121246 1.861822 0.000000 11 H 3.808521 4.053156 2.964162 2.424034 2.990330 12 H 3.744666 4.858983 4.045189 2.502194 2.239568 13 H 2.354796 2.860238 3.568333 4.106732 3.544563 14 H 2.314676 3.965081 4.527122 4.153714 2.957646 15 H 1.096951 3.143122 3.882854 3.757083 2.096380 16 H 1.097394 2.460739 4.289514 5.067402 3.734364 11 12 13 14 15 11 H 0.000000 12 H 1.871240 0.000000 13 H 2.511541 3.122073 0.000000 14 H 3.115294 2.474588 1.876928 0.000000 15 H 3.878108 3.283172 2.860350 2.041906 0.000000 16 H 4.671082 4.632869 2.716110 2.718283 1.841576 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 1.319952 -0.494028 -0.311131 2 6 0 0.188760 -1.309007 -0.276899 3 6 0 -0.882026 -1.029669 0.572893 4 6 0 -1.511610 0.576409 -0.227234 5 6 0 -0.407191 1.418141 -0.337788 6 6 0 1.491952 0.592435 0.513120 7 1 0 2.073190 -0.699291 -1.090833 8 1 0 0.096012 -2.110539 -1.024376 9 1 0 -1.769967 -1.682461 0.537742 10 1 0 -0.708449 -0.531227 1.544825 11 1 0 -1.905456 0.073416 -1.127936 12 1 0 -2.247853 0.773416 0.573329 13 1 0 0.192032 1.449129 -1.253613 14 1 0 -0.205613 2.164058 0.435651 15 1 0 0.921413 0.782285 1.430586 16 1 0 2.355671 1.255529 0.376858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7006044 3.8241582 2.5725232 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4470666248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 -0.011338 -0.001187 -0.029670 Ang= -3.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.122782919355 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0057 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 -0.000975284 0.002832010 -0.014063550 2 6 -0.001263163 0.001748292 -0.011002432 3 6 0.003398011 0.001761752 0.005700501 4 6 0.003194214 0.000635919 -0.007257887 5 6 0.001701906 -0.003328533 0.002948263 6 6 -0.005611983 0.001023755 0.006248730 7 1 0.000647152 0.000039920 0.000532805 8 1 -0.000630113 -0.000042483 0.000184319 9 1 0.000059204 -0.000692694 -0.001447453 10 1 -0.002261894 0.001019674 -0.006810389 11 1 0.001155691 -0.001895715 0.005747420 12 1 0.000064850 0.000363982 0.006260190 13 1 -0.000186827 -0.001054191 0.009812480 14 1 0.001492324 -0.003011422 0.010587055 15 1 -0.000778815 0.000271216 -0.010524002 16 1 -0.000005273 0.000328518 0.003083951 ------------------------------------------------------------------- Cartesian Forces: Max 0.014063550 RMS 0.004592919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011976511 RMS 0.003296752 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- -0.06773 -0.00126 0.00633 0.01007 0.01230 Eigenvalues --- 0.01515 0.02004 0.02113 0.02699 0.03227 Eigenvalues --- 0.03268 0.03683 0.03928 0.04398 0.04751 Eigenvalues --- 0.04880 0.04943 0.05219 0.06087 0.06448 Eigenvalues --- 0.07163 0.07813 0.09151 0.10160 0.11078 Eigenvalues --- 0.13091 0.14655 0.17998 0.28474 0.31356 Eigenvalues --- 0.32473 0.33272 0.33502 0.33804 0.34063 Eigenvalues --- 0.34718 0.35397 0.35770 0.39799 0.49760 Eigenvalues --- 0.53070 0.591311000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D33 D13 D6 1 0.53587 0.47754 -0.20669 0.16951 -0.16734 D31 D16 R9 D9 D45 1 0.16668 0.15588 -0.15334 -0.14739 0.13991 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04222 0.10068 -0.00123 -0.06773 2 R2 0.06015 -0.10478 0.00779 -0.00126 3 R3 0.00012 0.00356 0.00189 0.00633 4 R4 0.07253 -0.12222 0.00131 0.01007 5 R5 -0.00299 0.00464 -0.00244 0.01230 6 R6 -0.27928 0.53587 0.00000 0.01515 7 R7 0.00721 -0.01032 -0.00038 0.02004 8 R8 0.01047 -0.01963 -0.00038 0.02113 9 R9 0.08325 -0.15334 0.00307 0.02699 10 R10 0.00816 -0.01583 0.00402 0.03227 11 R11 0.00915 -0.01630 0.00115 0.03268 12 R12 -0.13319 0.47754 0.00244 0.03683 13 R13 -0.00034 -0.00150 -0.00118 0.03928 14 R14 -0.00163 0.00298 0.00027 0.04398 15 R15 0.00151 -0.00487 -0.00306 0.04751 16 R16 0.00241 0.00147 -0.00385 0.04880 17 R17 0.30669 0.11776 0.00019 0.04943 18 A1 -0.02936 0.03498 -0.00220 0.05219 19 A2 0.03012 -0.04221 -0.00498 0.06087 20 A3 -0.00730 0.00866 -0.00030 0.06448 21 A4 -0.05378 0.03995 -0.00189 0.07163 22 A5 0.04003 -0.04725 0.00419 0.07813 23 A6 -0.00087 0.00927 -0.00366 0.09151 24 A7 0.14055 -0.04933 -0.00937 0.10160 25 A8 -0.04745 0.05208 -0.01237 0.11078 26 A9 -0.06868 0.05152 0.00427 0.13091 27 A10 0.00677 -0.07462 -0.00420 0.14655 28 A11 0.12762 -0.09523 0.02107 0.17998 29 A12 -0.01809 0.00127 0.00134 0.28474 30 A13 0.10052 -0.04290 -0.00260 0.31356 31 A14 0.08779 -0.08835 0.00315 0.32473 32 A15 0.09848 -0.08786 0.00023 0.33272 33 A16 -0.06148 0.05175 -0.00002 0.33502 34 A17 -0.06401 0.07010 -0.00118 0.33804 35 A18 -0.01258 -0.01897 0.00132 0.34063 36 A19 -0.12784 0.02714 -0.00282 0.34718 37 A20 -0.01605 0.01360 0.00046 0.35397 38 A21 -0.02337 0.06984 -0.00148 0.35770 39 A22 0.12390 -0.08066 -0.00575 0.39799 40 A23 0.13261 -0.10161 -0.00576 0.49760 41 A24 0.02064 -0.06279 0.00392 0.53070 42 A25 0.14638 -0.05845 0.00483 0.59131 43 A26 0.00459 -0.02453 0.000001000.00000 44 A27 -0.01893 0.03039 0.000001000.00000 45 A28 0.06534 -0.08175 0.000001000.00000 46 A29 -0.09509 0.00545 0.000001000.00000 47 A30 -0.00957 0.01780 0.000001000.00000 48 A31 -0.14019 0.08380 0.000001000.00000 49 A32 -0.07011 0.06687 0.000001000.00000 50 D1 -0.00914 -0.01169 0.000001000.00000 51 D2 -0.13586 0.00593 0.000001000.00000 52 D3 0.08973 -0.03346 0.000001000.00000 53 D4 -0.03699 -0.01585 0.000001000.00000 54 D5 0.05020 -0.02848 0.000001000.00000 55 D6 0.23797 -0.16734 0.000001000.00000 56 D7 0.07547 -0.00555 0.000001000.00000 57 D8 -0.04851 -0.00853 0.000001000.00000 58 D9 0.13926 -0.14739 0.000001000.00000 59 D10 -0.02323 0.01440 0.000001000.00000 60 D11 -0.09639 0.03935 0.000001000.00000 61 D12 -0.01560 -0.06230 0.000001000.00000 62 D13 -0.31682 0.16951 0.000001000.00000 63 D14 0.02878 0.02572 0.000001000.00000 64 D15 0.10957 -0.07594 0.000001000.00000 65 D16 -0.19166 0.15588 0.000001000.00000 66 D17 0.04398 0.03604 0.000001000.00000 67 D18 0.04047 0.04488 0.000001000.00000 68 D19 0.04925 0.00544 0.000001000.00000 69 D20 0.04022 0.02393 0.000001000.00000 70 D21 0.03671 0.03276 0.000001000.00000 71 D22 0.04549 -0.00667 0.000001000.00000 72 D23 0.02327 0.06017 0.000001000.00000 73 D24 0.01975 0.06900 0.000001000.00000 74 D25 0.02853 0.02957 0.000001000.00000 75 D26 -0.04431 -0.02456 0.000001000.00000 76 D27 0.02219 -0.10300 0.000001000.00000 77 D28 -0.12228 0.05246 0.000001000.00000 78 D29 -0.19175 0.08966 0.000001000.00000 79 D30 -0.12526 0.01122 0.000001000.00000 80 D31 -0.26973 0.16668 0.000001000.00000 81 D32 0.11139 -0.12825 0.000001000.00000 82 D33 0.17789 -0.20669 0.000001000.00000 83 D34 0.03342 -0.05123 0.000001000.00000 84 D35 -0.00851 0.01565 0.000001000.00000 85 D36 0.03852 0.00966 0.000001000.00000 86 D37 0.02039 0.02234 0.000001000.00000 87 D38 -0.03248 0.03425 0.000001000.00000 88 D39 0.01456 0.02826 0.000001000.00000 89 D40 -0.00357 0.04094 0.000001000.00000 90 D41 0.01612 0.05036 0.000001000.00000 91 D42 0.06316 0.04437 0.000001000.00000 92 D43 0.04502 0.05705 0.000001000.00000 93 D44 -0.07234 -0.01706 0.000001000.00000 94 D45 -0.21552 0.13991 0.000001000.00000 95 D46 -0.23234 0.13013 0.000001000.00000 96 D47 -0.07739 -0.02468 0.000001000.00000 97 D48 -0.02063 0.11210 0.000001000.00000 RFO step: Lambda0=2.243815940D-05 Lambda=-1.26469863D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.03883890 RMS(Int)= 0.00123842 Iteration 2 RMS(Cart)= 0.00098061 RMS(Int)= 0.00086225 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00086225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63544 -0.00157 0.00000 -0.00696 -0.00646 2.62898 R2 2.59752 0.00394 0.00000 -0.00052 -0.00006 2.59746 R3 2.08508 0.00030 0.00000 -0.00068 -0.00068 2.08439 R4 2.63666 0.00118 0.00000 -0.01626 -0.01620 2.62047 R5 2.07851 0.00024 0.00000 0.00280 0.00280 2.08131 R6 3.59350 0.01198 0.00000 0.16570 0.16558 3.75908 R7 2.08369 -0.00014 0.00000 -0.00450 -0.00450 2.07918 R8 2.09003 0.00003 0.00000 -0.00626 -0.00626 2.08377 R9 2.63241 -0.00184 0.00000 -0.01071 -0.01118 2.62122 R10 2.08674 -0.00027 0.00000 -0.00561 -0.00561 2.08113 R11 2.08878 0.00002 0.00000 -0.00571 -0.00571 2.08307 R12 4.23087 0.00824 0.00000 -0.09194 -0.09295 4.13792 R13 2.06902 0.00098 0.00000 0.00268 0.00268 2.07171 R14 2.06598 -0.00080 0.00000 0.00663 0.00685 2.07282 R15 2.07294 0.00000 0.00000 0.00336 0.00358 2.07651 R16 2.07377 0.00025 0.00000 0.00120 0.00120 2.07497 R17 3.85864 0.00755 0.00000 0.15669 0.15727 4.01591 A1 2.15158 -0.00232 0.00000 -0.01503 -0.01515 2.13643 A2 2.05144 0.00169 0.00000 0.00878 0.00852 2.05996 A3 2.07758 0.00046 0.00000 0.00360 0.00330 2.08088 A4 2.11816 -0.00362 0.00000 0.00605 0.00572 2.12388 A5 2.06868 0.00195 0.00000 -0.00439 -0.00428 2.06440 A6 2.08873 0.00136 0.00000 -0.00390 -0.00379 2.08494 A7 1.73849 0.00808 0.00000 -0.00594 -0.00540 1.73309 A8 2.07153 -0.00206 0.00000 0.00915 0.00910 2.08063 A9 2.10019 -0.00128 0.00000 0.01668 0.01584 2.11603 A10 1.79260 -0.00053 0.00000 -0.01821 -0.01847 1.77413 A11 1.61189 -0.00042 0.00000 -0.02736 -0.02725 1.58464 A12 2.00557 -0.00023 0.00000 -0.00117 -0.00188 2.00370 A13 1.85589 0.00155 0.00000 0.01385 0.01313 1.86902 A14 1.64744 0.00248 0.00000 -0.02972 -0.02910 1.61834 A15 1.63716 0.00186 0.00000 -0.02191 -0.02193 1.61522 A16 2.08665 -0.00110 0.00000 0.01097 0.01063 2.09728 A17 2.06903 -0.00141 0.00000 0.00997 0.01035 2.07938 A18 2.02015 -0.00032 0.00000 -0.00378 -0.00451 2.01564 A19 2.00370 -0.00600 0.00000 -0.01838 -0.01934 1.98436 A20 2.11460 -0.00088 0.00000 -0.00519 -0.00601 2.10860 A21 2.09706 -0.00074 0.00000 -0.00439 -0.00406 2.09300 A22 1.43447 0.00536 0.00000 0.05239 0.05337 1.48784 A23 1.39626 0.00303 0.00000 0.04673 0.04694 1.44320 A24 2.06183 0.00132 0.00000 -0.00295 -0.00646 2.05537 A25 1.52824 0.00991 0.00000 0.06195 0.06392 1.59217 A26 2.18127 0.00140 0.00000 -0.01144 -0.01608 2.16519 A27 2.09628 -0.00167 0.00000 -0.00070 -0.00033 2.09595 A28 1.38254 -0.00252 0.00000 0.05496 0.05552 1.43806 A29 1.97969 -0.00400 0.00000 -0.05802 -0.05898 1.92071 A30 1.99176 -0.00044 0.00000 -0.00068 0.00053 1.99229 A31 1.55557 -0.00217 0.00000 -0.06129 -0.06078 1.49479 A32 1.56746 0.00348 0.00000 -0.06943 -0.06888 1.49858 D1 0.05027 -0.00096 0.00000 -0.03893 -0.03917 0.01110 D2 3.05913 -0.00359 0.00000 -0.05862 -0.05859 3.00054 D3 -3.01320 0.00159 0.00000 0.00072 0.00042 -3.01279 D4 -0.00434 -0.00104 0.00000 -0.01896 -0.01900 -0.02334 D5 -1.01622 0.00147 0.00000 -0.00461 -0.00439 -1.02061 D6 0.29322 0.00531 0.00000 0.11187 0.11112 0.40434 D7 -3.03742 0.00039 0.00000 0.02534 0.02500 -3.01242 D8 2.04614 -0.00107 0.00000 -0.04463 -0.04422 2.00192 D9 -2.92761 0.00276 0.00000 0.07185 0.07129 -2.85632 D10 0.02494 -0.00215 0.00000 -0.01467 -0.01483 0.01011 D11 1.17807 -0.00388 0.00000 -0.03942 -0.03915 1.13892 D12 3.10323 -0.00008 0.00000 -0.06165 -0.06144 3.04178 D13 -0.54059 -0.00803 0.00000 -0.00758 -0.00726 -0.54785 D14 -1.82929 -0.00126 0.00000 -0.01949 -0.01948 -1.84877 D15 0.09587 0.00254 0.00000 -0.04172 -0.04178 0.05409 D16 2.73523 -0.00541 0.00000 0.01235 0.01241 2.74764 D17 -0.90725 -0.00044 0.00000 0.02963 0.03030 -0.87696 D18 1.23166 -0.00022 0.00000 0.03352 0.03371 1.26537 D19 -3.02321 -0.00004 0.00000 0.02379 0.02439 -2.99882 D20 -3.04529 -0.00106 0.00000 0.02823 0.02865 -3.01664 D21 -0.90637 -0.00084 0.00000 0.03212 0.03206 -0.87431 D22 1.12195 -0.00066 0.00000 0.02239 0.02274 1.14468 D23 1.20991 -0.00063 0.00000 0.03972 0.03998 1.24989 D24 -2.93436 -0.00040 0.00000 0.04362 0.04339 -2.89096 D25 -0.90604 -0.00022 0.00000 0.03389 0.03407 -0.87197 D26 -0.04478 -0.00034 0.00000 -0.02211 -0.02190 -0.06669 D27 1.63067 0.00213 0.00000 0.03027 0.03049 1.66116 D28 -1.66283 -0.00017 0.00000 -0.06756 -0.06702 -1.72985 D29 -1.87646 -0.00394 0.00000 0.00043 0.00056 -1.87590 D30 -0.20100 -0.00147 0.00000 0.05281 0.05295 -0.14805 D31 2.78868 -0.00376 0.00000 -0.04502 -0.04456 2.74413 D32 1.76643 0.00229 0.00000 -0.03573 -0.03582 1.73061 D33 -2.84130 0.00477 0.00000 0.01665 0.01658 -2.82473 D34 0.14838 0.00247 0.00000 -0.08118 -0.08093 0.06745 D35 0.97174 -0.00194 0.00000 0.00426 0.00543 0.97717 D36 -1.23285 -0.00122 0.00000 0.04330 0.04211 -1.19073 D37 3.09966 0.00012 0.00000 0.02071 0.02065 3.12031 D38 -1.13647 -0.00272 0.00000 -0.01177 -0.00970 -1.14617 D39 2.94213 -0.00200 0.00000 0.02727 0.02699 2.96912 D40 0.99145 -0.00066 0.00000 0.00468 0.00553 0.99698 D41 3.04365 -0.00177 0.00000 0.01857 0.01970 3.06335 D42 0.83907 -0.00105 0.00000 0.05761 0.05639 0.89545 D43 -1.11161 0.00029 0.00000 0.03503 0.03493 -1.07669 D44 1.56811 -0.00387 0.00000 -0.00585 -0.00552 1.56258 D45 -1.72086 -0.00628 0.00000 -0.10095 -0.10007 -1.82094 D46 -1.78671 -0.00900 0.00000 -0.13284 -0.13201 -1.91872 D47 1.53396 -0.00421 0.00000 -0.05096 -0.05050 1.48345 D48 0.90967 -0.00112 0.00000 0.01192 0.00936 0.91903 Item Value Threshold Converged? Maximum Force 0.011977 0.000450 NO RMS Force 0.003297 0.000300 NO Maximum Displacement 0.132512 0.001800 NO RMS Displacement 0.039138 0.001200 NO Predicted change in Energy=-5.863358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660077 0.652986 -0.174070 2 6 0 -0.730686 0.684514 -0.188590 3 6 0 -1.487725 -0.448591 0.068074 4 6 0 -0.983856 -0.748004 1.968983 5 6 0 0.401355 -0.715473 2.033431 6 6 0 1.368245 -0.497126 0.080944 7 1 0 1.201157 1.610041 -0.263036 8 1 0 -1.229689 1.663349 -0.265491 9 1 0 -2.581932 -0.358428 0.139807 10 1 0 -1.123138 -1.453387 -0.202806 11 1 0 -1.574401 0.114313 2.316110 12 1 0 -1.500103 -1.721334 2.003744 13 1 0 0.929760 0.208344 2.296539 14 1 0 0.970289 -1.653059 2.053783 15 1 0 0.969883 -1.510540 -0.066561 16 1 0 2.458673 -0.456473 0.203324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391196 0.000000 3 C 2.425935 1.386691 0.000000 4 C 3.042691 2.602177 1.989217 0.000000 5 C 2.610111 2.859870 2.739065 1.387091 0.000000 6 C 1.374514 2.423722 2.856411 3.026550 2.189693 7 H 1.103012 2.143399 3.402600 3.913639 3.364738 8 H 2.144857 1.101380 2.153634 3.296655 3.688380 9 H 3.410587 2.150043 1.100256 2.459980 3.551520 10 H 2.759980 2.173670 1.102685 2.287714 2.805237 11 H 3.388814 2.703794 2.319059 1.101286 2.161496 12 H 3.879001 3.344613 2.316645 1.102311 2.151321 13 H 2.524747 3.026497 3.352887 2.164213 1.096300 14 H 3.221398 3.658660 3.381658 2.155225 1.096890 15 H 2.188237 2.779404 2.680616 2.922670 2.316317 16 H 2.146689 3.409906 3.948723 3.879890 2.765670 6 7 8 9 10 6 C 0.000000 7 H 2.141586 0.000000 8 H 3.396606 2.431432 0.000000 9 H 3.953050 4.283563 2.465849 0.000000 10 H 2.683643 3.845850 3.119187 1.855910 0.000000 11 H 3.745529 4.073440 3.030347 2.444360 3.001043 12 H 3.663777 4.851098 4.083948 2.549927 2.254498 13 H 2.366182 2.930843 3.652980 4.159892 3.636271 14 H 2.320914 4.008588 4.606246 4.237646 3.084558 15 H 1.098844 3.135301 3.866686 3.739699 2.098230 16 H 1.098027 2.463599 4.279889 5.041959 3.740074 11 12 13 14 15 11 H 0.000000 12 H 1.863517 0.000000 13 H 2.506002 3.116668 0.000000 14 H 3.109319 2.471841 1.877604 0.000000 15 H 3.845861 3.229772 2.922399 2.125129 0.000000 16 H 4.588610 4.529160 2.676024 2.659192 1.844015 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 1.362416 -0.395830 -0.300415 2 6 0 0.317916 -1.314679 -0.287670 3 6 0 -0.776810 -1.161552 0.549612 4 6 0 -1.543688 0.502415 -0.225047 5 6 0 -0.509954 1.422571 -0.318475 6 6 0 1.382838 0.707688 0.518804 7 1 0 2.141077 -0.506970 -1.073701 8 1 0 0.302153 -2.097594 -1.062159 9 1 0 -1.623092 -1.858929 0.459971 10 1 0 -0.679663 -0.676282 1.535000 11 1 0 -1.902793 -0.019812 -1.125688 12 1 0 -2.278709 0.601820 0.590399 13 1 0 0.052989 1.541951 -1.251598 14 1 0 -0.395802 2.197092 0.449805 15 1 0 0.825671 0.783627 1.462867 16 1 0 2.161856 1.471417 0.394249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5201089 3.8981362 2.5407763 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0856156673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999068 -0.010242 0.004279 -0.041721 Ang= -4.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117285377712 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0055 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 0.005078812 0.002262467 -0.009076379 2 6 -0.007121092 0.002856442 -0.007110092 3 6 0.000005652 0.001003304 0.000789733 4 6 0.004691169 0.000118437 -0.001443054 5 6 0.000199853 -0.003344233 0.003598801 6 6 -0.002163108 -0.001100502 0.001269393 7 1 0.000337365 0.000162628 0.000495646 8 1 -0.000544924 -0.000019660 -0.000220652 9 1 -0.000649055 -0.000465620 -0.000963469 10 1 -0.000819307 0.000412947 -0.004358593 11 1 0.000800793 -0.000526533 0.003280856 12 1 -0.000242882 -0.000266824 0.003848208 13 1 0.000028895 -0.001181067 0.006655741 14 1 0.000983651 -0.000876060 0.007398149 15 1 -0.000325213 0.000763201 -0.006993840 16 1 -0.000260610 0.000201073 0.002829551 ------------------------------------------------------------------- Cartesian Forces: Max 0.009076379 RMS 0.003191019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011074818 RMS 0.002466648 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- -0.06812 0.00523 0.00640 0.01003 0.01221 Eigenvalues --- 0.01517 0.02014 0.02119 0.02712 0.03224 Eigenvalues --- 0.03282 0.03710 0.03933 0.04418 0.04756 Eigenvalues --- 0.04892 0.04956 0.05244 0.06158 0.06482 Eigenvalues --- 0.07198 0.07837 0.09218 0.10191 0.11143 Eigenvalues --- 0.13102 0.14744 0.17986 0.28523 0.31581 Eigenvalues --- 0.32529 0.33272 0.33503 0.33810 0.34070 Eigenvalues --- 0.34753 0.35413 0.35787 0.39909 0.49797 Eigenvalues --- 0.53152 0.592911000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D33 D13 D16 1 0.56783 0.44938 -0.20296 0.17120 0.16164 D31 R9 R17 D6 D32 1 0.15719 -0.15328 0.15025 -0.14079 -0.13811 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03305 0.09876 0.00335 -0.06812 2 R2 0.05792 -0.10307 0.00721 0.00523 3 R3 0.00055 0.00329 0.00131 0.00640 4 R4 0.05804 -0.12590 0.00095 0.01003 5 R5 -0.00056 0.00515 -0.00154 0.01221 6 R6 -0.18672 0.56783 -0.00002 0.01517 7 R7 0.00505 -0.01113 -0.00032 0.02014 8 R8 0.00703 -0.02079 -0.00033 0.02119 9 R9 0.07067 -0.15328 0.00224 0.02712 10 R10 0.00538 -0.01682 0.00321 0.03224 11 R11 0.00613 -0.01736 0.00065 0.03282 12 R12 -0.17832 0.44938 0.00149 0.03710 13 R13 0.00182 -0.00091 -0.00097 0.03933 14 R14 0.00345 0.00367 0.00046 0.04418 15 R15 0.00425 -0.00359 -0.00199 0.04756 16 R16 0.00342 0.00154 -0.00288 0.04892 17 R17 0.33865 0.15025 -0.00013 0.04956 18 A1 -0.03325 0.03358 -0.00198 0.05244 19 A2 0.02771 -0.04099 -0.00351 0.06158 20 A3 -0.00644 0.00873 0.00042 0.06482 21 A4 -0.04835 0.04161 -0.00116 0.07198 22 A5 0.03275 -0.04812 0.00285 0.07837 23 A6 -0.00188 0.00832 -0.00317 0.09218 24 A7 0.12017 -0.05244 -0.00794 0.10191 25 A8 -0.03337 0.05055 -0.00807 0.11143 26 A9 -0.05052 0.05180 0.00326 0.13102 27 A10 -0.00041 -0.07645 -0.00174 0.14744 28 A11 0.10110 -0.10126 0.01417 0.17986 29 A12 -0.01248 -0.00455 0.00062 0.28523 30 A13 0.09096 -0.03867 -0.00361 0.31581 31 A14 0.06878 -0.09550 0.00027 0.32529 32 A15 0.07701 -0.09347 0.00028 0.33272 33 A16 -0.04913 0.05251 -0.00029 0.33503 34 A17 -0.04815 0.07028 -0.00117 0.33810 35 A18 -0.00825 -0.02480 0.00096 0.34070 36 A19 -0.11706 0.02368 -0.00184 0.34753 37 A20 -0.01826 0.01471 0.00142 0.35413 38 A21 -0.02153 0.06888 0.00049 0.35787 39 A22 0.13532 -0.06915 -0.00010 0.39909 40 A23 0.14159 -0.09143 -0.00333 0.49797 41 A24 0.00132 -0.05396 0.00478 0.53152 42 A25 0.16067 -0.04603 0.00750 0.59291 43 A26 -0.01892 -0.01777 0.000001000.00000 44 A27 -0.01701 0.03024 0.000001000.00000 45 A28 0.08822 -0.06868 0.000001000.00000 46 A29 -0.10718 -0.00623 0.000001000.00000 47 A30 -0.00550 0.01807 0.000001000.00000 48 A31 -0.14985 0.06739 0.000001000.00000 49 A32 -0.09592 0.04741 0.000001000.00000 50 D1 -0.03629 -0.02014 0.000001000.00000 51 D2 -0.16874 -0.00600 0.000001000.00000 52 D3 0.08254 -0.03366 0.000001000.00000 53 D4 -0.04991 -0.01952 0.000001000.00000 54 D5 0.05137 -0.02780 0.000001000.00000 55 D6 0.26881 -0.14079 0.000001000.00000 56 D7 0.08017 0.00072 0.000001000.00000 57 D8 -0.06664 -0.01732 0.000001000.00000 58 D9 0.15080 -0.13031 0.000001000.00000 59 D10 -0.03785 0.01120 0.000001000.00000 60 D11 -0.09737 0.02957 0.000001000.00000 61 D12 -0.03222 -0.07785 0.000001000.00000 62 D13 -0.28177 0.17120 0.000001000.00000 63 D14 0.03372 0.02001 0.000001000.00000 64 D15 0.09888 -0.08741 0.000001000.00000 65 D16 -0.15067 0.16164 0.000001000.00000 66 D17 0.06061 0.04187 0.000001000.00000 67 D18 0.05808 0.05074 0.000001000.00000 68 D19 0.06048 0.01202 0.000001000.00000 69 D20 0.05452 0.03094 0.000001000.00000 70 D21 0.05199 0.03981 0.000001000.00000 71 D22 0.05439 0.00109 0.000001000.00000 72 D23 0.04362 0.06813 0.000001000.00000 73 D24 0.04109 0.07700 0.000001000.00000 74 D25 0.04349 0.03828 0.000001000.00000 75 D26 -0.05304 -0.02967 0.000001000.00000 76 D27 0.03192 -0.09452 0.000001000.00000 77 D28 -0.14771 0.03641 0.000001000.00000 78 D29 -0.17731 0.09112 0.000001000.00000 79 D30 -0.09235 0.02627 0.000001000.00000 80 D31 -0.27197 0.15719 0.000001000.00000 81 D32 0.07863 -0.13811 0.000001000.00000 82 D33 0.16360 -0.20296 0.000001000.00000 83 D34 -0.01603 -0.07203 0.000001000.00000 84 D35 0.00177 0.01667 0.000001000.00000 85 D36 0.05023 0.02342 0.000001000.00000 86 D37 0.02717 0.02757 0.000001000.00000 87 D38 -0.02064 0.02842 0.000001000.00000 88 D39 0.02783 0.03516 0.000001000.00000 89 D40 0.00476 0.03932 0.000001000.00000 90 D41 0.02744 0.05514 0.000001000.00000 91 D42 0.07590 0.06188 0.000001000.00000 92 D43 0.05284 0.06604 0.000001000.00000 93 D44 -0.05782 -0.01572 0.000001000.00000 94 D45 -0.23469 0.12029 0.000001000.00000 95 D46 -0.26130 0.10065 0.000001000.00000 96 D47 -0.08116 -0.03551 0.000001000.00000 97 D48 -0.02402 0.11965 0.000001000.00000 RFO step: Lambda0=1.647137929D-04 Lambda=-7.91564836D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.04088476 RMS(Int)= 0.00144918 Iteration 2 RMS(Cart)= 0.00115203 RMS(Int)= 0.00103135 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00103135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62898 0.00553 0.00000 0.01294 0.01338 2.64236 R2 2.59746 0.00463 0.00000 0.00942 0.00966 2.60711 R3 2.08439 0.00027 0.00000 -0.00163 -0.00163 2.08276 R4 2.62047 0.00154 0.00000 -0.00455 -0.00433 2.61613 R5 2.08131 0.00024 0.00000 0.00007 0.00007 2.08138 R6 3.75908 0.01107 0.00000 0.12294 0.12283 3.88191 R7 2.07918 0.00054 0.00000 -0.00177 -0.00177 2.07742 R8 2.08377 0.00042 0.00000 -0.00232 -0.00232 2.08146 R9 2.62122 -0.00146 0.00000 -0.00515 -0.00558 2.61564 R10 2.08113 0.00019 0.00000 -0.00201 -0.00201 2.07912 R11 2.08307 0.00047 0.00000 -0.00219 -0.00219 2.08088 R12 4.13792 0.00704 0.00000 -0.09662 -0.09770 4.04022 R13 2.07171 0.00062 0.00000 0.00296 0.00296 2.07467 R14 2.07282 -0.00135 0.00000 0.00218 0.00271 2.07553 R15 2.07651 -0.00060 0.00000 0.00035 0.00059 2.07710 R16 2.07497 0.00006 0.00000 -0.00007 -0.00007 2.07490 R17 4.01591 0.00581 0.00000 0.17974 0.18021 4.19612 A1 2.13643 -0.00136 0.00000 -0.01220 -0.01274 2.12370 A2 2.05996 0.00087 0.00000 0.00351 0.00356 2.06352 A3 2.08088 0.00030 0.00000 0.00492 0.00480 2.08567 A4 2.12388 -0.00312 0.00000 -0.00586 -0.00624 2.11764 A5 2.06440 0.00163 0.00000 0.00154 0.00166 2.06605 A6 2.08494 0.00123 0.00000 0.00221 0.00241 2.08735 A7 1.73309 0.00455 0.00000 -0.00059 0.00045 1.73354 A8 2.08063 -0.00124 0.00000 0.00675 0.00697 2.08760 A9 2.11603 -0.00065 0.00000 -0.00084 -0.00133 2.11469 A10 1.77413 0.00044 0.00000 -0.00322 -0.00369 1.77044 A11 1.58464 -0.00077 0.00000 -0.01096 -0.01129 1.57335 A12 2.00370 0.00001 0.00000 0.00010 0.00011 2.00381 A13 1.86902 0.00228 0.00000 0.02261 0.02208 1.89111 A14 1.61834 0.00090 0.00000 -0.01477 -0.01425 1.60409 A15 1.61522 0.00049 0.00000 -0.00948 -0.00967 1.60556 A16 2.09728 -0.00065 0.00000 -0.00101 -0.00126 2.09602 A17 2.07938 -0.00108 0.00000 0.00373 0.00417 2.08355 A18 2.01564 0.00008 0.00000 -0.00280 -0.00294 2.01269 A19 1.98436 -0.00374 0.00000 -0.02441 -0.02558 1.95878 A20 2.10860 -0.00039 0.00000 -0.00622 -0.00723 2.10137 A21 2.09300 -0.00021 0.00000 0.00083 0.00133 2.09433 A22 1.48784 0.00355 0.00000 0.05677 0.05815 1.54599 A23 1.44320 0.00179 0.00000 0.05671 0.05705 1.50025 A24 2.05537 0.00025 0.00000 -0.01752 -0.02180 2.03357 A25 1.59217 0.00648 0.00000 0.06533 0.06778 1.65994 A26 2.16519 0.00035 0.00000 -0.02785 -0.03286 2.13233 A27 2.09595 -0.00083 0.00000 0.00113 0.00186 2.09781 A28 1.43806 -0.00174 0.00000 0.06117 0.06250 1.50056 A29 1.92071 -0.00306 0.00000 -0.07228 -0.07344 1.84727 A30 1.99229 -0.00008 0.00000 0.00938 0.01103 2.00332 A31 1.49479 -0.00104 0.00000 -0.06616 -0.06543 1.42936 A32 1.49858 0.00228 0.00000 -0.07021 -0.07012 1.42846 D1 0.01110 -0.00081 0.00000 -0.01949 -0.02008 -0.00898 D2 3.00054 -0.00264 0.00000 -0.03532 -0.03548 2.96506 D3 -3.01279 0.00114 0.00000 0.01746 0.01676 -2.99603 D4 -0.02334 -0.00070 0.00000 0.00163 0.00135 -0.02199 D5 -1.02061 0.00110 0.00000 -0.00793 -0.00756 -1.02816 D6 0.40434 0.00336 0.00000 0.11264 0.11128 0.51562 D7 -3.01242 0.00080 0.00000 0.03565 0.03543 -2.97699 D8 2.00192 -0.00083 0.00000 -0.04541 -0.04495 1.95697 D9 -2.85632 0.00143 0.00000 0.07516 0.07389 -2.78243 D10 0.01011 -0.00112 0.00000 -0.00183 -0.00197 0.00814 D11 1.13892 -0.00343 0.00000 -0.04705 -0.04677 1.09215 D12 3.04178 -0.00041 0.00000 -0.04883 -0.04837 2.99341 D13 -0.54785 -0.00522 0.00000 -0.03340 -0.03329 -0.58115 D14 -1.84877 -0.00160 0.00000 -0.03097 -0.03111 -1.87988 D15 0.05409 0.00142 0.00000 -0.03274 -0.03270 0.02139 D16 2.74764 -0.00339 0.00000 -0.01732 -0.01763 2.73001 D17 -0.87696 -0.00053 0.00000 0.00687 0.00763 -0.86933 D18 1.26537 -0.00029 0.00000 0.00568 0.00608 1.27145 D19 -2.99882 -0.00011 0.00000 0.00110 0.00161 -2.99721 D20 -3.01664 -0.00093 0.00000 0.00089 0.00121 -3.01543 D21 -0.87431 -0.00069 0.00000 -0.00030 -0.00034 -0.87466 D22 1.14468 -0.00051 0.00000 -0.00489 -0.00481 1.13987 D23 1.24989 -0.00081 0.00000 0.00373 0.00408 1.25398 D24 -2.89096 -0.00057 0.00000 0.00254 0.00253 -2.88843 D25 -0.87197 -0.00039 0.00000 -0.00204 -0.00194 -0.87391 D26 -0.06669 -0.00017 0.00000 0.00271 0.00289 -0.06379 D27 1.66116 0.00166 0.00000 0.05575 0.05610 1.71726 D28 -1.72985 0.00001 0.00000 -0.05378 -0.05330 -1.78314 D29 -1.87590 -0.00252 0.00000 0.00633 0.00638 -1.86952 D30 -0.14805 -0.00069 0.00000 0.05938 0.05958 -0.08847 D31 2.74413 -0.00234 0.00000 -0.05016 -0.04981 2.69431 D32 1.73061 0.00143 0.00000 0.00726 0.00722 1.73783 D33 -2.82473 0.00325 0.00000 0.06031 0.06043 -2.76430 D34 0.06745 0.00160 0.00000 -0.04923 -0.04897 0.01848 D35 0.97717 -0.00116 0.00000 -0.01273 -0.01148 0.96568 D36 -1.19073 -0.00068 0.00000 0.02900 0.02744 -1.16329 D37 3.12031 0.00003 0.00000 -0.00106 -0.00116 3.11915 D38 -1.14617 -0.00173 0.00000 -0.02799 -0.02545 -1.17162 D39 2.96912 -0.00125 0.00000 0.01373 0.01348 2.98259 D40 0.99698 -0.00054 0.00000 -0.01633 -0.01513 0.98185 D41 3.06335 -0.00100 0.00000 0.01020 0.01128 3.07464 D42 0.89545 -0.00052 0.00000 0.05192 0.05021 0.94566 D43 -1.07669 0.00019 0.00000 0.02186 0.02160 -1.05508 D44 1.56258 -0.00233 0.00000 -0.00028 0.00024 1.56282 D45 -1.82094 -0.00401 0.00000 -0.10503 -0.10314 -1.92408 D46 -1.91872 -0.00557 0.00000 -0.13108 -0.12938 -2.04810 D47 1.48345 -0.00303 0.00000 -0.05741 -0.05647 1.42698 D48 0.91903 -0.00033 0.00000 -0.00126 -0.00372 0.91530 Item Value Threshold Converged? Maximum Force 0.011075 0.000450 NO RMS Force 0.002467 0.000300 NO Maximum Displacement 0.162502 0.001800 NO RMS Displacement 0.041217 0.001200 NO Predicted change in Energy=-4.218558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646597 0.659298 -0.199459 2 6 0 -0.750729 0.694487 -0.237040 3 6 0 -1.506713 -0.433984 0.030539 4 6 0 -0.942457 -0.758313 1.978934 5 6 0 0.439901 -0.729505 2.042882 6 6 0 1.334084 -0.494727 0.115103 7 1 0 1.194509 1.612041 -0.281980 8 1 0 -1.247488 1.673465 -0.326230 9 1 0 -2.597815 -0.345492 0.131391 10 1 0 -1.147866 -1.438624 -0.243582 11 1 0 -1.529061 0.103391 2.330863 12 1 0 -1.464560 -1.727351 2.009178 13 1 0 0.962264 0.180533 2.365804 14 1 0 1.006378 -1.668390 2.105435 15 1 0 0.933193 -1.493782 -0.106970 16 1 0 2.417670 -0.461913 0.289317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398274 0.000000 3 C 2.425883 1.384398 0.000000 4 C 3.046326 2.656676 2.054218 0.000000 5 C 2.645674 2.939966 2.815344 1.384136 0.000000 6 C 1.379624 2.425837 2.842704 2.953977 2.137994 7 H 1.102151 2.151250 3.403011 3.911129 3.384857 8 H 2.152246 1.101418 2.153096 3.364575 3.772829 9 H 3.412517 2.151517 1.099321 2.514766 3.609569 10 H 2.761036 2.169775 1.101460 2.333365 2.872590 11 H 3.383053 2.747603 2.362364 1.100224 2.157188 12 H 3.877003 3.379400 2.364230 1.101154 2.150303 13 H 2.628580 3.158052 3.453540 2.158486 1.097866 14 H 3.295467 3.762685 3.484906 2.154577 1.098323 15 H 2.174039 2.764243 2.663686 2.899995 2.334378 16 H 2.152374 3.413658 3.933004 3.772679 2.656721 6 7 8 9 10 6 C 0.000000 7 H 2.148401 0.000000 8 H 3.400051 2.443170 0.000000 9 H 3.934764 4.287719 2.471636 0.000000 10 H 2.679491 3.846394 3.114780 1.854156 0.000000 11 H 3.669460 4.064580 3.099122 2.486244 3.025043 12 H 3.597122 4.844749 4.131198 2.592274 2.293160 13 H 2.379050 3.018926 3.789313 4.235973 3.726018 14 H 2.333730 4.061572 4.707536 4.317073 3.195534 15 H 1.099155 3.121706 3.851610 3.720673 2.086267 16 H 1.097991 2.474629 4.286271 5.019321 3.735102 11 12 13 14 15 11 H 0.000000 12 H 1.859908 0.000000 13 H 2.492764 3.107519 0.000000 14 H 3.101367 2.473515 1.867687 0.000000 15 H 3.815323 3.206533 2.986434 2.220491 0.000000 16 H 4.479304 4.430684 2.615864 2.597232 1.850802 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 1.424217 -0.114809 -0.288992 2 6 0 0.610764 -1.252109 -0.292555 3 6 0 -0.500832 -1.344679 0.527411 4 6 0 -1.603710 0.214210 -0.229782 5 6 0 -0.790528 1.332418 -0.294412 6 6 0 1.151935 0.968175 0.521176 7 1 0 2.210940 -0.034129 -1.056647 8 1 0 0.774864 -2.010606 -1.074140 9 1 0 -1.198332 -2.185377 0.404014 10 1 0 -0.515100 -0.874676 1.523457 11 1 0 -1.840444 -0.349355 -1.144574 12 1 0 -2.346234 0.132274 0.579221 13 1 0 -0.310306 1.616208 -1.240013 14 1 0 -0.877419 2.119292 0.466898 15 1 0 0.640921 0.861672 1.488472 16 1 0 1.710031 1.905460 0.396237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3890617 3.9409570 2.5053908 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6932708308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994440 -0.008447 0.004065 -0.104886 Ang= -12.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113167826796 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002850844 0.001945298 -0.004371511 2 6 0.002810392 0.001462009 -0.003355898 3 6 0.000066899 -0.000038113 0.001900685 4 6 -0.000175962 0.000120740 -0.001988093 5 6 0.003992072 -0.001514309 0.001142560 6 6 -0.003601310 0.000188477 0.000892704 7 1 0.000032090 0.000051668 0.000201884 8 1 -0.000053567 -0.000048221 -0.000374297 9 1 -0.000434590 -0.000253796 -0.000486418 10 1 -0.000492839 0.000051038 -0.001986408 11 1 0.000314892 -0.000067557 0.001308993 12 1 -0.000358460 -0.000097825 0.001571364 13 1 -0.000044369 -0.000540943 0.003647164 14 1 0.000449836 -0.000907867 0.004321078 15 1 0.000561100 -0.000434700 -0.003879238 16 1 -0.000215341 0.000084102 0.001455432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371511 RMS 0.001788780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003851560 RMS 0.001237302 Search for a saddle point. Step number 9 out of a maximum of 100 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 --- -0.06879 0.00629 0.00891 0.00997 0.01210 Eigenvalues --- 0.01520 0.02019 0.02122 0.02700 0.03230 Eigenvalues --- 0.03296 0.03711 0.03933 0.04432 0.04750 Eigenvalues --- 0.04906 0.04968 0.05270 0.06197 0.06505 Eigenvalues --- 0.07224 0.07848 0.09262 0.10189 0.11172 Eigenvalues --- 0.13141 0.14779 0.17930 0.28543 0.31707 Eigenvalues --- 0.32560 0.33272 0.33503 0.33813 0.34074 Eigenvalues --- 0.34778 0.35422 0.35790 0.40017 0.49805 Eigenvalues --- 0.53168 0.592951000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D33 D13 D16 1 0.55252 0.46031 -0.20667 0.17209 0.16216 D31 R9 D6 D32 D9 1 0.16086 -0.15235 -0.15093 -0.13769 -0.13764 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01555 0.09951 -0.00095 -0.06879 2 R2 0.05983 -0.10434 0.00072 0.00629 3 R3 0.00103 0.00340 0.00454 0.00891 4 R4 0.05176 -0.12617 0.00041 0.00997 5 R5 0.00073 0.00492 -0.00107 0.01210 6 R6 -0.14445 0.55252 0.00005 0.01520 7 R7 0.00477 -0.01089 -0.00023 0.02019 8 R8 0.00616 -0.02041 -0.00022 0.02122 9 R9 0.06292 -0.15235 0.00122 0.02700 10 R10 0.00495 -0.01652 0.00148 0.03230 11 R11 0.00545 -0.01698 0.00032 0.03296 12 R12 -0.21279 0.46031 0.00080 0.03711 13 R13 0.00378 -0.00141 -0.00051 0.03933 14 R14 0.00646 0.00245 -0.00004 0.04432 15 R15 0.00595 -0.00342 -0.00098 0.04750 16 R16 0.00406 0.00153 -0.00110 0.04906 17 R17 0.34966 0.12738 0.00010 0.04968 18 A1 -0.03386 0.03639 -0.00076 0.05270 19 A2 0.02218 -0.04196 -0.00141 0.06197 20 A3 -0.00627 0.00783 0.00001 0.06505 21 A4 -0.04717 0.04196 -0.00018 0.07224 22 A5 0.02783 -0.04799 0.00137 0.07848 23 A6 -0.00072 0.00814 -0.00201 0.09262 24 A7 0.10535 -0.05174 0.00374 0.10189 25 A8 -0.02585 0.04826 -0.00386 0.11172 26 A9 -0.04564 0.05033 0.00002 0.13141 27 A10 0.00081 -0.07449 -0.00158 0.14779 28 A11 0.08792 -0.09888 0.00574 0.17930 29 A12 -0.01039 -0.00623 0.00067 0.28543 30 A13 0.08321 -0.03919 -0.00041 0.31707 31 A14 0.06212 -0.09352 0.00206 0.32560 32 A15 0.06544 -0.09188 0.00011 0.33272 33 A16 -0.04660 0.05316 -0.00014 0.33503 34 A17 -0.04002 0.06918 -0.00047 0.33813 35 A18 -0.00744 -0.02609 0.00017 0.34074 36 A19 -0.10464 0.02621 -0.00153 0.34778 37 A20 -0.02195 0.01814 -0.00017 0.35422 38 A21 -0.01832 0.06865 -0.00061 0.35790 39 A22 0.14037 -0.07564 -0.00500 0.40017 40 A23 0.14653 -0.09913 -0.00177 0.49805 41 A24 -0.02182 -0.03988 0.00137 0.53168 42 A25 0.16677 -0.05448 0.00272 0.59295 43 A26 -0.04464 -0.00390 0.000001000.00000 44 A27 -0.01481 0.03005 0.000001000.00000 45 A28 0.10605 -0.07809 0.000001000.00000 46 A29 -0.11223 0.00388 0.000001000.00000 47 A30 0.00152 0.01634 0.000001000.00000 48 A31 -0.15132 0.07329 0.000001000.00000 49 A32 -0.11177 0.05513 0.000001000.00000 50 D1 -0.05347 -0.01725 0.000001000.00000 51 D2 -0.19053 -0.00228 0.000001000.00000 52 D3 0.08066 -0.03457 0.000001000.00000 53 D4 -0.05641 -0.01959 0.000001000.00000 54 D5 0.05523 -0.02405 0.000001000.00000 55 D6 0.28208 -0.15093 0.000001000.00000 56 D7 0.08468 -0.00251 0.000001000.00000 57 D8 -0.07815 -0.01077 0.000001000.00000 58 D9 0.14870 -0.13764 0.000001000.00000 59 D10 -0.04870 0.01078 0.000001000.00000 60 D11 -0.09337 0.03348 0.000001000.00000 61 D12 -0.03269 -0.07270 0.000001000.00000 62 D13 -0.25349 0.17209 0.000001000.00000 63 D14 0.04273 0.02355 0.000001000.00000 64 D15 0.10341 -0.08263 0.000001000.00000 65 D16 -0.11739 0.16216 0.000001000.00000 66 D17 0.06637 0.03931 0.000001000.00000 67 D18 0.06267 0.04818 0.000001000.00000 68 D19 0.06209 0.01205 0.000001000.00000 69 D20 0.05718 0.02994 0.000001000.00000 70 D21 0.05348 0.03881 0.000001000.00000 71 D22 0.05290 0.00268 0.000001000.00000 72 D23 0.04796 0.06596 0.000001000.00000 73 D24 0.04426 0.07482 0.000001000.00000 74 D25 0.04367 0.03869 0.000001000.00000 75 D26 -0.05325 -0.03065 0.000001000.00000 76 D27 0.04265 -0.09963 0.000001000.00000 77 D28 -0.16098 0.04287 0.000001000.00000 78 D29 -0.16482 0.08734 0.000001000.00000 79 D30 -0.06892 0.01836 0.000001000.00000 80 D31 -0.27255 0.16086 0.000001000.00000 81 D32 0.06366 -0.13769 0.000001000.00000 82 D33 0.15956 -0.20667 0.000001000.00000 83 D34 -0.04407 -0.06417 0.000001000.00000 84 D35 0.00669 0.01627 0.000001000.00000 85 D36 0.04953 0.02351 0.000001000.00000 86 D37 0.02419 0.02816 0.000001000.00000 87 D38 -0.01072 0.02564 0.000001000.00000 88 D39 0.03212 0.03288 0.000001000.00000 89 D40 0.00678 0.03752 0.000001000.00000 90 D41 0.03333 0.05249 0.000001000.00000 91 D42 0.07618 0.05973 0.000001000.00000 92 D43 0.05083 0.06437 0.000001000.00000 93 D44 -0.03920 -0.01473 0.000001000.00000 94 D45 -0.23523 0.13294 0.000001000.00000 95 D46 -0.26541 0.11358 0.000001000.00000 96 D47 -0.07543 -0.03028 0.000001000.00000 97 D48 -0.03335 0.12465 0.000001000.00000 RFO step: Lambda0=1.312035508D-05 Lambda=-2.77376817D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.03730461 RMS(Int)= 0.00109883 Iteration 2 RMS(Cart)= 0.00081699 RMS(Int)= 0.00077499 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00077499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64236 -0.00301 0.00000 -0.01074 -0.01049 2.63186 R2 2.60711 0.00265 0.00000 0.00511 0.00533 2.61245 R3 2.08276 0.00005 0.00000 -0.00069 -0.00069 2.08208 R4 2.61613 0.00161 0.00000 -0.00669 -0.00665 2.60948 R5 2.08138 0.00001 0.00000 0.00204 0.00204 2.08342 R6 3.88191 0.00385 0.00000 0.13694 0.13657 4.01848 R7 2.07742 0.00037 0.00000 -0.00172 -0.00172 2.07570 R8 2.08146 0.00029 0.00000 -0.00304 -0.00304 2.07842 R9 2.61564 0.00145 0.00000 -0.00203 -0.00228 2.61336 R10 2.07912 0.00020 0.00000 -0.00255 -0.00255 2.07657 R11 2.08088 0.00030 0.00000 -0.00314 -0.00314 2.07773 R12 4.04022 0.00265 0.00000 -0.06313 -0.06336 3.97686 R13 2.07467 0.00060 0.00000 0.00381 0.00381 2.07848 R14 2.07553 -0.00053 0.00000 0.00352 0.00387 2.07940 R15 2.07710 0.00000 0.00000 0.00294 0.00328 2.08038 R16 2.07490 0.00002 0.00000 0.00059 0.00059 2.07549 R17 4.19612 0.00340 0.00000 0.19159 0.19166 4.38778 A1 2.12370 -0.00058 0.00000 -0.01465 -0.01470 2.10899 A2 2.06352 0.00028 0.00000 0.00750 0.00749 2.07101 A3 2.08567 0.00021 0.00000 0.00378 0.00358 2.08925 A4 2.11764 -0.00102 0.00000 0.00129 0.00112 2.11876 A5 2.06605 0.00037 0.00000 -0.00148 -0.00144 2.06461 A6 2.08735 0.00055 0.00000 -0.00115 -0.00100 2.08635 A7 1.73354 0.00261 0.00000 -0.00531 -0.00480 1.72874 A8 2.08760 -0.00050 0.00000 0.00806 0.00806 2.09566 A9 2.11469 -0.00039 0.00000 0.00866 0.00813 2.12282 A10 1.77044 -0.00009 0.00000 -0.00692 -0.00701 1.76344 A11 1.57335 -0.00045 0.00000 -0.02434 -0.02451 1.54884 A12 2.00381 -0.00002 0.00000 -0.00185 -0.00214 2.00167 A13 1.89111 0.00070 0.00000 0.01768 0.01733 1.90844 A14 1.60409 0.00057 0.00000 -0.02663 -0.02629 1.57780 A15 1.60556 0.00011 0.00000 -0.02469 -0.02476 1.58080 A16 2.09602 -0.00048 0.00000 0.00361 0.00345 2.09947 A17 2.08355 -0.00011 0.00000 0.01203 0.01229 2.09584 A18 2.01269 -0.00003 0.00000 -0.00176 -0.00239 2.01030 A19 1.95878 -0.00284 0.00000 -0.03232 -0.03313 1.92565 A20 2.10137 -0.00031 0.00000 -0.01040 -0.01084 2.09053 A21 2.09433 0.00007 0.00000 0.00709 0.00768 2.10201 A22 1.54599 0.00209 0.00000 0.04873 0.04972 1.59571 A23 1.50025 0.00153 0.00000 0.05824 0.05862 1.55887 A24 2.03357 0.00003 0.00000 -0.02342 -0.02665 2.00693 A25 1.65994 0.00366 0.00000 0.05942 0.06110 1.72104 A26 2.13233 0.00028 0.00000 -0.02366 -0.02726 2.10507 A27 2.09781 -0.00041 0.00000 0.00121 0.00192 2.09973 A28 1.50056 -0.00066 0.00000 0.05499 0.05582 1.55638 A29 1.84727 -0.00189 0.00000 -0.07008 -0.07091 1.77636 A30 2.00332 -0.00030 0.00000 0.00568 0.00703 2.01035 A31 1.42936 -0.00089 0.00000 -0.06186 -0.06116 1.36820 A32 1.42846 0.00103 0.00000 -0.05844 -0.05831 1.37015 D1 -0.00898 -0.00020 0.00000 -0.00722 -0.00780 -0.01677 D2 2.96506 -0.00080 0.00000 -0.01649 -0.01675 2.94831 D3 -2.99603 0.00040 0.00000 0.01744 0.01681 -2.97922 D4 -0.02199 -0.00021 0.00000 0.00818 0.00786 -0.01413 D5 -1.02816 0.00002 0.00000 -0.02366 -0.02370 -1.05187 D6 0.51562 0.00156 0.00000 0.07696 0.07600 0.59162 D7 -2.97699 0.00001 0.00000 0.02089 0.02056 -2.95643 D8 1.95697 -0.00058 0.00000 -0.04834 -0.04825 1.90872 D9 -2.78243 0.00096 0.00000 0.05228 0.05146 -2.73097 D10 0.00814 -0.00059 0.00000 -0.00379 -0.00399 0.00416 D11 1.09215 -0.00131 0.00000 -0.03992 -0.03990 1.05225 D12 2.99341 0.00011 0.00000 -0.04879 -0.04861 2.94481 D13 -0.58115 -0.00232 0.00000 -0.00959 -0.00945 -0.59060 D14 -1.87988 -0.00068 0.00000 -0.03052 -0.03080 -1.91068 D15 0.02139 0.00074 0.00000 -0.03939 -0.03951 -0.01812 D16 2.73001 -0.00168 0.00000 -0.00019 -0.00035 2.72966 D17 -0.86933 0.00012 0.00000 0.00319 0.00358 -0.86575 D18 1.27145 0.00001 0.00000 0.00050 0.00053 1.27198 D19 -2.99721 0.00002 0.00000 -0.00402 -0.00358 -3.00079 D20 -3.01543 -0.00023 0.00000 -0.00134 -0.00113 -3.01657 D21 -0.87466 -0.00033 0.00000 -0.00403 -0.00419 -0.87884 D22 1.13987 -0.00032 0.00000 -0.00855 -0.00829 1.13157 D23 1.25398 -0.00009 0.00000 0.00673 0.00691 1.26089 D24 -2.88843 -0.00019 0.00000 0.00404 0.00386 -2.88457 D25 -0.87391 -0.00019 0.00000 -0.00049 -0.00025 -0.87416 D26 -0.06379 0.00019 0.00000 0.00999 0.01003 -0.05376 D27 1.71726 0.00075 0.00000 0.04451 0.04485 1.76211 D28 -1.78314 0.00006 0.00000 -0.04599 -0.04579 -1.82893 D29 -1.86952 -0.00077 0.00000 0.02964 0.02963 -1.83990 D30 -0.08847 -0.00021 0.00000 0.06417 0.06444 -0.02403 D31 2.69431 -0.00090 0.00000 -0.02633 -0.02620 2.66812 D32 1.73783 0.00072 0.00000 -0.00336 -0.00346 1.73437 D33 -2.76430 0.00128 0.00000 0.03116 0.03136 -2.73294 D34 0.01848 0.00060 0.00000 -0.05934 -0.05928 -0.04080 D35 0.96568 -0.00077 0.00000 -0.00853 -0.00736 0.95832 D36 -1.16329 -0.00091 0.00000 0.01347 0.01227 -1.15102 D37 3.11915 -0.00032 0.00000 -0.00414 -0.00419 3.11496 D38 -1.17162 -0.00075 0.00000 -0.01242 -0.01015 -1.18177 D39 2.98259 -0.00089 0.00000 0.00958 0.00948 2.99207 D40 0.98185 -0.00029 0.00000 -0.00803 -0.00698 0.97487 D41 3.07464 -0.00049 0.00000 0.01926 0.02000 3.09464 D42 0.94566 -0.00063 0.00000 0.04126 0.03963 0.98529 D43 -1.05508 -0.00004 0.00000 0.02365 0.02318 -1.03191 D44 1.56282 -0.00186 0.00000 -0.00087 -0.00005 1.56277 D45 -1.92408 -0.00259 0.00000 -0.08566 -0.08383 -2.00791 D46 -2.04810 -0.00321 0.00000 -0.10466 -0.10369 -2.15179 D47 1.42698 -0.00172 0.00000 -0.05094 -0.05042 1.37656 D48 0.91530 -0.00074 0.00000 -0.00825 -0.00969 0.90561 Item Value Threshold Converged? Maximum Force 0.003852 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.121009 0.001800 NO RMS Displacement 0.037557 0.001200 NO Predicted change in Energy=-1.579883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628803 0.667966 -0.217498 2 6 0 -0.762158 0.700134 -0.279680 3 6 0 -1.520455 -0.421856 -0.009588 4 6 0 -0.903012 -0.768096 1.995616 5 6 0 0.478271 -0.747079 2.059745 6 6 0 1.295673 -0.489749 0.137663 7 1 0 1.182997 1.617645 -0.287613 8 1 0 -1.258104 1.679300 -0.383457 9 1 0 -2.607928 -0.333713 0.117477 10 1 0 -1.168358 -1.431591 -0.266749 11 1 0 -1.486810 0.099453 2.333342 12 1 0 -1.440737 -1.727051 2.007273 13 1 0 0.994344 0.151101 2.429459 14 1 0 1.045903 -1.684252 2.161299 15 1 0 0.897171 -1.475867 -0.146455 16 1 0 2.372308 -0.465213 0.353352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392722 0.000000 3 C 2.418729 1.380878 0.000000 4 C 3.050674 2.711551 2.126490 0.000000 5 C 2.685302 3.017614 2.895309 1.382931 0.000000 6 C 1.382446 2.413433 2.820793 2.892004 2.104463 7 H 1.101788 2.150701 3.397869 3.905935 3.405678 8 H 2.147268 1.102497 2.150224 3.431593 3.856365 9 H 3.404702 2.152543 1.098413 2.573487 3.669864 10 H 2.764119 2.170119 1.099850 2.372537 2.931300 11 H 3.362412 2.777377 2.400462 1.098873 2.157085 12 H 3.868942 3.403211 2.403668 1.099490 2.155386 13 H 2.721608 3.275083 3.549851 2.152465 1.099885 14 H 3.371288 3.861703 3.590625 2.159875 1.100369 15 H 2.161733 2.739727 2.640945 2.886186 2.360917 16 H 2.156334 3.403475 3.909887 3.676478 2.564878 6 7 8 9 10 6 C 0.000000 7 H 2.152827 0.000000 8 H 3.390887 2.443759 0.000000 9 H 3.906770 4.282874 2.474911 0.000000 10 H 2.668720 3.850603 3.114373 1.850764 0.000000 11 H 3.593102 4.037596 3.151067 2.520833 3.034137 12 H 3.537556 4.830887 4.165594 2.622033 2.309256 13 H 2.398712 3.093351 3.914257 4.307745 3.801544 14 H 2.363118 4.113209 4.806008 4.399050 3.295786 15 H 1.100889 3.109894 3.828376 3.695930 2.069503 16 H 1.098302 2.482659 4.280388 4.987553 3.722194 11 12 13 14 15 11 H 0.000000 12 H 1.855953 0.000000 13 H 2.483553 3.104081 0.000000 14 H 3.102553 2.491773 1.855556 0.000000 15 H 3.783438 3.188645 3.048246 2.321912 0.000000 16 H 4.374015 4.343616 2.566875 2.552270 1.856679 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 1.271998 0.661271 -0.283634 2 6 0 1.223761 -0.730553 -0.296735 3 6 0 0.344729 -1.427498 0.508495 4 6 0 -1.485689 -0.642401 -0.236592 5 6 0 -1.412169 0.738170 -0.269968 6 6 0 0.422814 1.392158 0.526212 7 1 0 1.874076 1.176380 -1.049205 8 1 0 1.780865 -1.265359 -1.083576 9 1 0 0.190778 -2.503855 0.352716 10 1 0 0.065853 -1.063517 1.508203 11 1 0 -1.369025 -1.226148 -1.160254 12 1 0 -2.041596 -1.145414 0.567662 13 1 0 -1.213520 1.251760 -1.222077 14 1 0 -1.939398 1.342829 0.483179 15 1 0 0.115574 1.005387 1.510067 16 1 0 0.343725 2.481061 0.406620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3833492 3.8819436 2.4720801 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3728335739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959754 -0.009201 0.000269 -0.280691 Ang= -32.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111827445912 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004652714 0.000699221 -0.000245625 2 6 -0.004631114 0.002206545 -0.001397248 3 6 -0.001146177 -0.000814963 0.002640569 4 6 -0.000095587 -0.000264785 -0.001817295 5 6 0.001447693 -0.000105956 0.001103122 6 6 -0.000471929 -0.000371884 0.000266470 7 1 0.000001556 0.000018618 -0.000068536 8 1 -0.000169615 -0.000196056 -0.000313448 9 1 -0.000441074 0.000116997 -0.000536673 10 1 0.000164716 -0.000210021 -0.000592051 11 1 0.000139164 0.000478539 0.000153034 12 1 -0.000049725 -0.000395366 0.000302679 13 1 -0.000035982 0.000080087 0.000649866 14 1 -0.000752720 -0.000548765 0.000514963 15 1 0.001233129 -0.000702875 -0.000409507 16 1 0.000154950 0.000010665 -0.000250319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652714 RMS 0.001224714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005304293 RMS 0.000694739 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06851 0.00633 0.00993 0.01176 0.01223 Eigenvalues --- 0.01520 0.02021 0.02124 0.02684 0.03259 Eigenvalues --- 0.03300 0.03713 0.03940 0.04432 0.04741 Eigenvalues --- 0.04901 0.04972 0.05284 0.06205 0.06512 Eigenvalues --- 0.07229 0.07842 0.09278 0.10170 0.11216 Eigenvalues --- 0.13129 0.14793 0.17863 0.28533 0.31741 Eigenvalues --- 0.32600 0.33271 0.33503 0.33814 0.34073 Eigenvalues --- 0.34788 0.35424 0.35797 0.40143 0.49809 Eigenvalues --- 0.53179 0.594211000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D33 D13 D16 1 0.54820 0.46413 -0.20788 0.17240 0.16304 D31 D6 R9 D9 D32 1 0.16216 -0.15229 -0.15126 -0.13882 -0.13821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00971 0.09991 -0.00059 -0.06851 2 R2 0.06169 -0.10493 0.00035 0.00633 3 R3 0.00167 0.00340 0.00013 0.00993 4 R4 0.04802 -0.12654 0.00048 0.01176 5 R5 0.00208 0.00474 0.00004 0.01223 6 R6 -0.12232 0.54820 0.00005 0.01520 7 R7 0.00480 -0.01076 -0.00033 0.02021 8 R8 0.00566 -0.02019 0.00007 0.02124 9 R9 0.06018 -0.15126 0.00051 0.02684 10 R10 0.00475 -0.01632 0.00015 0.03259 11 R11 0.00501 -0.01679 -0.00014 0.03300 12 R12 -0.22877 0.46413 0.00002 0.03713 13 R13 0.00529 -0.00155 0.00024 0.03940 14 R14 0.00907 0.00140 -0.00003 0.04432 15 R15 0.00856 -0.00329 -0.00053 0.04741 16 R16 0.00475 0.00153 -0.00082 0.04901 17 R17 0.35920 0.12043 0.00064 0.04972 18 A1 -0.03390 0.03762 0.00027 0.05284 19 A2 0.01906 -0.04278 -0.00013 0.06205 20 A3 -0.00766 0.00795 0.00035 0.06512 21 A4 -0.04508 0.04191 -0.00024 0.07229 22 A5 0.02414 -0.04779 0.00051 0.07842 23 A6 -0.00087 0.00805 -0.00068 0.09278 24 A7 0.09597 -0.05114 0.00143 0.10170 25 A8 -0.01998 0.04539 -0.00055 0.11216 26 A9 -0.03893 0.04696 -0.00076 0.13129 27 A10 0.00101 -0.07283 0.00041 0.14793 28 A11 0.07773 -0.09725 0.00145 0.17863 29 A12 -0.00821 -0.01007 -0.00010 0.28533 30 A13 0.07779 -0.03713 -0.00115 0.31741 31 A14 0.05675 -0.09325 -0.00175 0.32600 32 A15 0.05502 -0.09090 0.00006 0.33271 33 A16 -0.04290 0.05153 -0.00009 0.33503 34 A17 -0.03158 0.06679 -0.00012 0.33814 35 A18 -0.00400 -0.03106 0.00031 0.34073 36 A19 -0.09904 0.02683 0.00023 0.34788 37 A20 -0.02563 0.02028 0.00039 0.35424 38 A21 -0.01525 0.06829 0.00075 0.35797 39 A22 0.14276 -0.07789 0.00301 0.40143 40 A23 0.15181 -0.10231 0.00088 0.49809 41 A24 -0.04056 -0.02799 0.00172 0.53179 42 A25 0.17103 -0.05835 0.00447 0.59421 43 A26 -0.06261 0.00709 0.000001000.00000 44 A27 -0.01350 0.02962 0.000001000.00000 45 A28 0.11698 -0.08261 0.000001000.00000 46 A29 -0.11460 0.00832 0.000001000.00000 47 A30 0.00565 0.01452 0.000001000.00000 48 A31 -0.15156 0.07408 0.000001000.00000 49 A32 -0.11938 0.05775 0.000001000.00000 50 D1 -0.06385 -0.01564 0.000001000.00000 51 D2 -0.20525 -0.00099 0.000001000.00000 52 D3 0.08005 -0.03402 0.000001000.00000 53 D4 -0.06135 -0.01938 0.000001000.00000 54 D5 0.05567 -0.02109 0.000001000.00000 55 D6 0.28464 -0.15229 0.000001000.00000 56 D7 0.08489 -0.00278 0.000001000.00000 57 D8 -0.08705 -0.00762 0.000001000.00000 58 D9 0.14192 -0.13882 0.000001000.00000 59 D10 -0.05783 0.01069 0.000001000.00000 60 D11 -0.08899 0.03390 0.000001000.00000 61 D12 -0.03130 -0.07181 0.000001000.00000 62 D13 -0.23407 0.17240 0.000001000.00000 63 D14 0.05174 0.02454 0.000001000.00000 64 D15 0.10942 -0.08117 0.000001000.00000 65 D16 -0.09334 0.16304 0.000001000.00000 66 D17 0.07120 0.03812 0.000001000.00000 67 D18 0.06657 0.04619 0.000001000.00000 68 D19 0.06406 0.01266 0.000001000.00000 69 D20 0.05981 0.03011 0.000001000.00000 70 D21 0.05518 0.03818 0.000001000.00000 71 D22 0.05267 0.00465 0.000001000.00000 72 D23 0.05220 0.06515 0.000001000.00000 73 D24 0.04757 0.07322 0.000001000.00000 74 D25 0.04506 0.03969 0.000001000.00000 75 D26 -0.05307 -0.03186 0.000001000.00000 76 D27 0.04663 -0.10152 0.000001000.00000 77 D28 -0.17015 0.04505 0.000001000.00000 78 D29 -0.15596 0.08525 0.000001000.00000 79 D30 -0.05626 0.01559 0.000001000.00000 80 D31 -0.27305 0.16216 0.000001000.00000 81 D32 0.05272 -0.13821 0.000001000.00000 82 D33 0.15242 -0.20788 0.000001000.00000 83 D34 -0.06436 -0.06131 0.000001000.00000 84 D35 0.01352 0.01463 0.000001000.00000 85 D36 0.04479 0.02560 0.000001000.00000 86 D37 0.02237 0.02854 0.000001000.00000 87 D38 0.00303 0.02069 0.000001000.00000 88 D39 0.03430 0.03165 0.000001000.00000 89 D40 0.01188 0.03460 0.000001000.00000 90 D41 0.04049 0.05081 0.000001000.00000 91 D42 0.07177 0.06178 0.000001000.00000 92 D43 0.04934 0.06472 0.000001000.00000 93 D44 -0.02580 -0.01477 0.000001000.00000 94 D45 -0.22947 0.13553 0.000001000.00000 95 D46 -0.26217 0.11620 0.000001000.00000 96 D47 -0.06887 -0.02954 0.000001000.00000 97 D48 -0.04193 0.12856 0.000001000.00000 RFO step: Lambda0=5.018276595D-06 Lambda=-2.18380190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01079500 RMS(Int)= 0.00005757 Iteration 2 RMS(Cart)= 0.00005738 RMS(Int)= 0.00002135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63186 0.00530 0.00000 0.01444 0.01446 2.64632 R2 2.61245 0.00165 0.00000 -0.00060 -0.00059 2.61186 R3 2.08208 0.00002 0.00000 -0.00014 -0.00014 2.08194 R4 2.60948 0.00161 0.00000 -0.00166 -0.00166 2.60782 R5 2.08342 -0.00007 0.00000 -0.00124 -0.00124 2.08218 R6 4.01848 -0.00001 0.00000 0.01668 0.01670 4.03518 R7 2.07570 0.00038 0.00000 0.00042 0.00042 2.07612 R8 2.07842 0.00038 0.00000 0.00081 0.00081 2.07922 R9 2.61336 0.00100 0.00000 -0.00273 -0.00274 2.61062 R10 2.07657 0.00035 0.00000 0.00103 0.00103 2.07759 R11 2.07773 0.00037 0.00000 0.00041 0.00041 2.07815 R12 3.97686 0.00091 0.00000 0.00982 0.00979 3.98665 R13 2.07848 0.00027 0.00000 0.00059 0.00059 2.07907 R14 2.07940 0.00003 0.00000 0.00064 0.00063 2.08003 R15 2.08038 0.00017 0.00000 0.00103 0.00103 2.08141 R16 2.07549 0.00010 0.00000 0.00118 0.00118 2.07667 R17 4.38778 0.00048 0.00000 0.02272 0.02273 4.41050 A1 2.10899 0.00008 0.00000 0.00900 0.00898 2.11797 A2 2.07101 -0.00011 0.00000 -0.00763 -0.00763 2.06338 A3 2.08925 -0.00001 0.00000 -0.00140 -0.00139 2.08787 A4 2.11876 -0.00076 0.00000 0.00096 0.00092 2.11968 A5 2.06461 0.00052 0.00000 -0.00005 -0.00003 2.06457 A6 2.08635 0.00019 0.00000 0.00011 0.00012 2.08646 A7 1.72874 0.00021 0.00000 0.00252 0.00248 1.73122 A8 2.09566 -0.00025 0.00000 0.00054 0.00055 2.09621 A9 2.12282 -0.00010 0.00000 -0.00304 -0.00305 2.11977 A10 1.76344 0.00078 0.00000 0.00267 0.00266 1.76610 A11 1.54884 -0.00031 0.00000 -0.00337 -0.00333 1.54551 A12 2.00167 0.00009 0.00000 0.00169 0.00169 2.00335 A13 1.90844 0.00145 0.00000 0.01101 0.01097 1.91941 A14 1.57780 -0.00061 0.00000 -0.00913 -0.00910 1.56870 A15 1.58080 -0.00035 0.00000 -0.00458 -0.00458 1.57622 A16 2.09947 -0.00023 0.00000 -0.00337 -0.00334 2.09612 A17 2.09584 -0.00023 0.00000 0.00134 0.00136 2.09720 A18 2.01030 0.00024 0.00000 0.00302 0.00299 2.01329 A19 1.92565 -0.00035 0.00000 -0.00358 -0.00362 1.92204 A20 2.09053 -0.00014 0.00000 -0.00007 -0.00008 2.09045 A21 2.10201 -0.00016 0.00000 -0.00304 -0.00303 2.09898 A22 1.59571 0.00041 0.00000 0.00312 0.00314 1.59885 A23 1.55887 0.00024 0.00000 0.00888 0.00890 1.56776 A24 2.00693 0.00020 0.00000 -0.00032 -0.00035 2.00658 A25 1.72104 0.00028 0.00000 0.00306 0.00304 1.72408 A26 2.10507 0.00043 0.00000 0.00772 0.00770 2.11278 A27 2.09973 -0.00013 0.00000 -0.00330 -0.00330 2.09643 A28 1.55638 -0.00017 0.00000 0.00420 0.00414 1.56052 A29 1.77636 0.00017 0.00000 -0.00146 -0.00144 1.77492 A30 2.01035 -0.00040 0.00000 -0.00648 -0.00648 2.00386 A31 1.36820 0.00006 0.00000 -0.00172 -0.00179 1.36642 A32 1.37015 0.00040 0.00000 0.00246 0.00245 1.37260 D1 -0.01677 0.00004 0.00000 0.00190 0.00194 -0.01483 D2 2.94831 -0.00025 0.00000 0.00856 0.00860 2.95691 D3 -2.97922 0.00028 0.00000 0.00228 0.00232 -2.97690 D4 -0.01413 -0.00001 0.00000 0.00894 0.00897 -0.00516 D5 -1.05187 0.00048 0.00000 0.00399 0.00402 -1.04785 D6 0.59162 0.00053 0.00000 0.01229 0.01231 0.60393 D7 -2.95643 0.00014 0.00000 0.00491 0.00492 -2.95150 D8 1.90872 0.00023 0.00000 0.00300 0.00303 1.91175 D9 -2.73097 0.00028 0.00000 0.01129 0.01132 -2.71966 D10 0.00416 -0.00011 0.00000 0.00392 0.00393 0.00809 D11 1.05225 -0.00097 0.00000 -0.01572 -0.01570 1.03655 D12 2.94481 0.00004 0.00000 -0.01062 -0.01062 2.93419 D13 -0.59060 -0.00071 0.00000 -0.01268 -0.01266 -0.60326 D14 -1.91068 -0.00070 0.00000 -0.02245 -0.02242 -1.93310 D15 -0.01812 0.00030 0.00000 -0.01735 -0.01734 -0.03547 D16 2.72966 -0.00044 0.00000 -0.01941 -0.01938 2.71027 D17 -0.86575 0.00002 0.00000 0.01475 0.01479 -0.85096 D18 1.27198 -0.00015 0.00000 0.00981 0.00981 1.28178 D19 -3.00079 0.00008 0.00000 0.01265 0.01268 -2.98811 D20 -3.01657 -0.00003 0.00000 0.01248 0.01250 -3.00406 D21 -0.87884 -0.00020 0.00000 0.00754 0.00752 -0.87132 D22 1.13157 0.00002 0.00000 0.01038 0.01039 1.14197 D23 1.26089 -0.00012 0.00000 0.01127 0.01129 1.27218 D24 -2.88457 -0.00028 0.00000 0.00633 0.00631 -2.87827 D25 -0.87416 -0.00006 0.00000 0.00917 0.00918 -0.86498 D26 -0.05376 -0.00020 0.00000 -0.00766 -0.00767 -0.06143 D27 1.76211 0.00000 0.00000 -0.00619 -0.00621 1.75590 D28 -1.82893 -0.00019 0.00000 -0.01495 -0.01494 -1.84388 D29 -1.83990 -0.00030 0.00000 -0.00198 -0.00198 -1.84187 D30 -0.02403 -0.00010 0.00000 -0.00051 -0.00051 -0.02454 D31 2.66812 -0.00029 0.00000 -0.00927 -0.00925 2.65887 D32 1.73437 0.00022 0.00000 -0.00537 -0.00537 1.72900 D33 -2.73294 0.00043 0.00000 -0.00389 -0.00390 -2.73684 D34 -0.04080 0.00024 0.00000 -0.01265 -0.01264 -0.05344 D35 0.95832 -0.00004 0.00000 -0.00410 -0.00411 0.95422 D36 -1.15102 -0.00047 0.00000 -0.01285 -0.01287 -1.16389 D37 3.11496 -0.00003 0.00000 -0.00703 -0.00703 3.10793 D38 -1.18177 0.00002 0.00000 -0.00449 -0.00449 -1.18626 D39 2.99207 -0.00041 0.00000 -0.01324 -0.01325 2.97882 D40 0.97487 0.00003 0.00000 -0.00742 -0.00741 0.96746 D41 3.09464 -0.00019 0.00000 -0.00436 -0.00438 3.09026 D42 0.98529 -0.00061 0.00000 -0.01312 -0.01314 0.97215 D43 -1.03191 -0.00018 0.00000 -0.00729 -0.00730 -1.03921 D44 1.56277 -0.00011 0.00000 0.00639 0.00635 1.56912 D45 -2.00791 -0.00037 0.00000 -0.00187 -0.00188 -2.00979 D46 -2.15179 0.00000 0.00000 -0.00058 -0.00057 -2.15236 D47 1.37656 0.00032 0.00000 0.00595 0.00595 1.38252 D48 0.90561 -0.00049 0.00000 -0.01452 -0.01451 0.89110 Item Value Threshold Converged? Maximum Force 0.005304 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.041458 0.001800 NO RMS Displacement 0.010789 0.001200 NO Predicted change in Energy=-1.074602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629237 0.663728 -0.220730 2 6 0 -0.769109 0.701894 -0.285639 3 6 0 -1.533395 -0.413526 -0.009768 4 6 0 -0.897604 -0.774986 1.996405 5 6 0 0.481918 -0.750911 2.065840 6 6 0 1.301190 -0.489106 0.139481 7 1 0 1.180388 1.614796 -0.294732 8 1 0 -1.259910 1.681386 -0.402966 9 1 0 -2.619549 -0.317773 0.124777 10 1 0 -1.188480 -1.424976 -0.271706 11 1 0 -1.481938 0.092387 2.335421 12 1 0 -1.434336 -1.734810 1.999919 13 1 0 0.994521 0.147882 2.439792 14 1 0 1.048251 -1.688332 2.175642 15 1 0 0.919110 -1.482039 -0.145572 16 1 0 2.377612 -0.454483 0.358022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400371 0.000000 3 C 2.425275 1.380000 0.000000 4 C 3.052349 2.721289 2.135326 0.000000 5 C 2.692826 3.034001 2.912639 1.381478 0.000000 6 C 1.382136 2.425972 2.839517 2.892160 2.109646 7 H 1.101714 2.152675 3.399987 3.908762 3.414196 8 H 2.153535 1.101842 2.148966 3.452827 3.878794 9 H 3.411353 2.152275 1.098636 2.584015 3.684350 10 H 2.769364 2.167866 1.100277 2.377273 2.951053 11 H 3.364135 2.783807 2.399689 1.099416 2.154196 12 H 3.865566 3.406439 2.407166 1.099707 2.155094 13 H 2.734577 3.293219 3.564532 2.151375 1.100197 14 H 3.383838 3.882509 3.614698 2.157006 1.100702 15 H 2.166563 2.763922 2.678609 2.896280 2.369816 16 H 2.154569 3.413702 3.928476 3.676148 2.568690 6 7 8 9 10 6 C 0.000000 7 H 2.151636 0.000000 8 H 3.400664 2.443604 0.000000 9 H 3.924508 4.283729 2.474625 0.000000 10 H 2.691353 3.853865 3.109954 1.852311 0.000000 11 H 3.592505 4.040225 3.173796 2.519789 3.030779 12 H 3.534983 4.829293 4.180273 2.632277 2.305802 13 H 2.406498 3.108699 3.938955 4.317133 3.819895 14 H 2.376567 4.126846 4.830303 4.420094 3.325933 15 H 1.101434 3.111415 3.849888 3.735065 2.112131 16 H 1.098929 2.478175 4.286328 5.004469 3.749056 11 12 13 14 15 11 H 0.000000 12 H 1.858354 0.000000 13 H 2.479279 3.104411 0.000000 14 H 3.098120 2.489232 1.855895 0.000000 15 H 3.794625 3.194641 3.057195 2.333938 0.000000 16 H 4.370962 4.343502 2.570905 2.567747 1.853836 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 1.224156 0.748149 -0.278914 2 6 0 1.277314 -0.651118 -0.295229 3 6 0 0.446737 -1.412523 0.501516 4 6 0 -1.441855 -0.737433 -0.231348 5 6 0 -1.466614 0.643263 -0.270686 6 6 0 0.324854 1.424289 0.523825 7 1 0 1.793375 1.300107 -1.043836 8 1 0 1.881841 -1.141697 -1.074931 9 1 0 0.364986 -2.495506 0.335785 10 1 0 0.146386 -1.075508 1.504920 11 1 0 -1.286330 -1.312633 -1.155291 12 1 0 -1.955357 -1.276414 0.578078 13 1 0 -1.307077 1.165557 -1.225772 14 1 0 -2.041527 1.209314 0.478051 15 1 0 0.042387 1.034041 1.514318 16 1 0 0.173755 2.504973 0.393689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3582802 3.8657710 2.4521730 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1664528539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999414 -0.000168 -0.000127 -0.034216 Ang= -3.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111750349360 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001482243 -0.000486268 -0.000087948 2 6 0.002014260 -0.000363516 -0.000592880 3 6 0.000324043 0.000004167 0.000049359 4 6 0.000236039 0.000003187 0.000243837 5 6 0.000152060 -0.000573154 0.002498808 6 6 -0.001297464 0.000974454 -0.001878305 7 1 0.000018007 0.000063077 0.000116033 8 1 0.000180731 0.000214003 0.000286489 9 1 -0.000166838 -0.000000642 -0.000457128 10 1 0.000377173 -0.000038483 0.000361116 11 1 -0.000056778 0.000102931 -0.000318509 12 1 -0.000009121 -0.000040468 0.000099725 13 1 0.000051980 -0.000030317 -0.000034947 14 1 -0.000397234 -0.000136408 -0.000566398 15 1 0.000146211 0.000189353 0.000390150 16 1 -0.000090825 0.000118084 -0.000109402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498808 RMS 0.000669628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002520618 RMS 0.000395596 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07104 0.00678 0.00911 0.01014 0.01306 Eigenvalues --- 0.01594 0.02087 0.02124 0.02588 0.03262 Eigenvalues --- 0.03297 0.03739 0.03962 0.04484 0.04787 Eigenvalues --- 0.04830 0.04982 0.05300 0.06221 0.06516 Eigenvalues --- 0.07345 0.07810 0.09222 0.09999 0.11190 Eigenvalues --- 0.13095 0.14922 0.17791 0.28533 0.31735 Eigenvalues --- 0.32887 0.33271 0.33503 0.33814 0.34072 Eigenvalues --- 0.34818 0.35423 0.35810 0.40841 0.49876 Eigenvalues --- 0.53429 0.598111000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D33 R17 D13 1 0.56631 0.46670 -0.20968 0.15992 0.15764 R9 D31 D32 D16 D6 1 -0.15298 0.15151 -0.14270 0.13743 -0.13267 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00597 0.09343 0.00073 -0.07104 2 R2 0.06157 -0.10899 0.00028 0.00678 3 R3 0.00172 0.00437 0.00021 0.00911 4 R4 0.04744 -0.12825 -0.00010 0.01014 5 R5 0.00189 0.00525 0.00010 0.01306 6 R6 -0.11992 0.56631 -0.00017 0.01594 7 R7 0.00494 -0.01040 0.00009 0.02087 8 R8 0.00587 -0.01947 0.00005 0.02124 9 R9 0.05966 -0.15298 0.00029 0.02588 10 R10 0.00502 -0.01599 -0.00002 0.03262 11 R11 0.00515 -0.01666 -0.00005 0.03297 12 R12 -0.22640 0.46670 0.00017 0.03739 13 R13 0.00546 -0.00169 -0.00008 0.03962 14 R14 0.00918 0.00127 -0.00058 0.04484 15 R15 0.00883 -0.00418 0.00019 0.04787 16 R16 0.00506 0.00286 0.00012 0.04830 17 R17 0.36004 0.15992 0.00028 0.04982 18 A1 -0.03228 0.04245 0.00031 0.05300 19 A2 0.01733 -0.04597 0.00013 0.06221 20 A3 -0.00758 0.00650 0.00002 0.06516 21 A4 -0.04531 0.04463 0.00051 0.07345 22 A5 0.02470 -0.04914 0.00023 0.07810 23 A6 -0.00023 0.00818 -0.00021 0.09222 24 A7 0.09461 -0.04408 0.00056 0.09999 25 A8 -0.01981 0.04409 -0.00046 0.11190 26 A9 -0.03956 0.04366 -0.00041 0.13095 27 A10 0.00220 -0.06948 -0.00073 0.14922 28 A11 0.07782 -0.10405 0.00140 0.17791 29 A12 -0.00808 -0.00652 0.00013 0.28533 30 A13 0.07919 -0.02847 -0.00010 0.31735 31 A14 0.05533 -0.10274 0.00115 0.32887 32 A15 0.05395 -0.09574 0.00000 0.33271 33 A16 -0.04350 0.05158 0.00003 0.33503 34 A17 -0.03130 0.06618 0.00003 0.33814 35 A18 -0.00270 -0.02895 0.00002 0.34072 36 A19 -0.09874 0.01668 -0.00052 0.34818 37 A20 -0.02559 0.02328 0.00003 0.35423 38 A21 -0.01624 0.06057 -0.00020 0.35810 39 A22 0.14219 -0.07156 -0.00205 0.40841 40 A23 0.15335 -0.08428 -0.00069 0.49876 41 A24 -0.04172 -0.02780 -0.00138 0.53429 42 A25 0.16908 -0.04550 -0.00141 0.59811 43 A26 -0.06161 0.01580 0.000001000.00000 44 A27 -0.01422 0.02259 0.000001000.00000 45 A28 0.11669 -0.07291 0.000001000.00000 46 A29 -0.11252 -0.00040 0.000001000.00000 47 A30 0.00401 0.00845 0.000001000.00000 48 A31 -0.15121 0.06654 0.000001000.00000 49 A32 -0.11796 0.05852 0.000001000.00000 50 D1 -0.06329 -0.01019 0.000001000.00000 51 D2 -0.20385 0.01510 0.000001000.00000 52 D3 0.08080 -0.02959 0.000001000.00000 53 D4 -0.05976 -0.00430 0.000001000.00000 54 D5 0.05730 -0.02144 0.000001000.00000 55 D6 0.28727 -0.13267 0.000001000.00000 56 D7 0.08605 0.00119 0.000001000.00000 57 D8 -0.08631 -0.00698 0.000001000.00000 58 D9 0.14366 -0.11821 0.000001000.00000 59 D10 -0.05756 0.01564 0.000001000.00000 60 D11 -0.09117 0.01522 0.000001000.00000 61 D12 -0.03268 -0.08225 0.000001000.00000 62 D13 -0.23475 0.15764 0.000001000.00000 63 D14 0.04882 -0.00499 0.000001000.00000 64 D15 0.10731 -0.10246 0.000001000.00000 65 D16 -0.09476 0.13743 0.000001000.00000 66 D17 0.07501 0.05300 0.000001000.00000 67 D18 0.06931 0.05866 0.000001000.00000 68 D19 0.06690 0.02917 0.000001000.00000 69 D20 0.06300 0.04349 0.000001000.00000 70 D21 0.05730 0.04915 0.000001000.00000 71 D22 0.05490 0.01966 0.000001000.00000 72 D23 0.05505 0.07609 0.000001000.00000 73 D24 0.04935 0.08176 0.000001000.00000 74 D25 0.04694 0.05227 0.000001000.00000 75 D26 -0.05499 -0.03595 0.000001000.00000 76 D27 0.04414 -0.10293 0.000001000.00000 77 D28 -0.17357 0.02877 0.000001000.00000 78 D29 -0.15608 0.08678 0.000001000.00000 79 D30 -0.05695 0.01980 0.000001000.00000 80 D31 -0.27466 0.15151 0.000001000.00000 81 D32 0.05089 -0.14270 0.000001000.00000 82 D33 0.15002 -0.20968 0.000001000.00000 83 D34 -0.06768 -0.07797 0.000001000.00000 84 D35 0.01313 0.01002 0.000001000.00000 85 D36 0.04142 0.01046 0.000001000.00000 86 D37 0.02087 0.01816 0.000001000.00000 87 D38 0.00327 0.01242 0.000001000.00000 88 D39 0.03155 0.01285 0.000001000.00000 89 D40 0.01101 0.02055 0.000001000.00000 90 D41 0.03909 0.04341 0.000001000.00000 91 D42 0.06738 0.04385 0.000001000.00000 92 D43 0.04683 0.05155 0.000001000.00000 93 D44 -0.02418 -0.00870 0.000001000.00000 94 D45 -0.22832 0.12843 0.000001000.00000 95 D46 -0.26021 0.10391 0.000001000.00000 96 D47 -0.06594 -0.02635 0.000001000.00000 97 D48 -0.04426 0.10415 0.000001000.00000 RFO step: Lambda0=7.532240396D-06 Lambda=-8.53113137D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00640032 RMS(Int)= 0.00002933 Iteration 2 RMS(Cart)= 0.00002854 RMS(Int)= 0.00001198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64632 -0.00252 0.00000 -0.00751 -0.00752 2.63880 R2 2.61186 -0.00108 0.00000 -0.00265 -0.00267 2.60919 R3 2.08194 0.00006 0.00000 0.00041 0.00041 2.08235 R4 2.60782 -0.00004 0.00000 0.00152 0.00153 2.60935 R5 2.08218 0.00008 0.00000 0.00060 0.00060 2.08278 R6 4.03518 0.00035 0.00000 -0.00479 -0.00479 4.03039 R7 2.07612 0.00011 0.00000 0.00039 0.00039 2.07651 R8 2.07922 0.00007 0.00000 0.00058 0.00058 2.07980 R9 2.61062 -0.00037 0.00000 0.00172 0.00173 2.61234 R10 2.07759 0.00001 0.00000 0.00000 0.00000 2.07760 R11 2.07815 0.00004 0.00000 0.00058 0.00058 2.07872 R12 3.98665 0.00117 0.00000 0.00606 0.00607 3.99272 R13 2.07907 -0.00001 0.00000 -0.00068 -0.00068 2.07839 R14 2.08003 -0.00042 0.00000 0.00022 0.00022 2.08025 R15 2.08141 -0.00036 0.00000 -0.00103 -0.00104 2.08037 R16 2.07667 -0.00011 0.00000 0.00049 0.00049 2.07716 R17 4.41050 0.00032 0.00000 0.02406 0.02406 4.43457 A1 2.11797 -0.00026 0.00000 -0.00373 -0.00375 2.11422 A2 2.06338 0.00017 0.00000 0.00311 0.00312 2.06649 A3 2.08787 0.00012 0.00000 0.00104 0.00105 2.08891 A4 2.11968 -0.00019 0.00000 -0.00051 -0.00051 2.11917 A5 2.06457 -0.00009 0.00000 -0.00063 -0.00063 2.06394 A6 2.08646 0.00029 0.00000 0.00133 0.00132 2.08779 A7 1.73122 0.00072 0.00000 0.00310 0.00309 1.73430 A8 2.09621 -0.00015 0.00000 -0.00365 -0.00368 2.09254 A9 2.11977 -0.00007 0.00000 -0.00042 -0.00041 2.11936 A10 1.76610 -0.00012 0.00000 0.00517 0.00519 1.77129 A11 1.54551 -0.00040 0.00000 -0.00250 -0.00250 1.54301 A12 2.00335 0.00013 0.00000 0.00196 0.00195 2.00531 A13 1.91941 -0.00045 0.00000 0.00046 0.00043 1.91984 A14 1.56870 0.00016 0.00000 -0.00166 -0.00166 1.56704 A15 1.57622 0.00010 0.00000 0.00039 0.00041 1.57663 A16 2.09612 0.00014 0.00000 0.00391 0.00393 2.10005 A17 2.09720 -0.00003 0.00000 -0.00422 -0.00423 2.09297 A18 2.01329 -0.00002 0.00000 0.00068 0.00068 2.01397 A19 1.92204 -0.00068 0.00000 -0.00530 -0.00530 1.91674 A20 2.09045 0.00019 0.00000 0.00371 0.00370 2.09415 A21 2.09898 -0.00016 0.00000 -0.00514 -0.00513 2.09384 A22 1.59885 0.00011 0.00000 -0.00044 -0.00042 1.59843 A23 1.56776 0.00024 0.00000 0.00747 0.00745 1.57521 A24 2.00658 0.00014 0.00000 0.00092 0.00092 2.00750 A25 1.72408 0.00081 0.00000 0.00394 0.00393 1.72801 A26 2.11278 0.00018 0.00000 0.00090 0.00087 2.11365 A27 2.09643 -0.00026 0.00000 -0.00303 -0.00302 2.09341 A28 1.56052 -0.00042 0.00000 0.00709 0.00708 1.56760 A29 1.77492 -0.00026 0.00000 -0.00385 -0.00384 1.77108 A30 2.00386 0.00002 0.00000 -0.00062 -0.00062 2.00325 A31 1.36642 -0.00004 0.00000 -0.00172 -0.00175 1.36467 A32 1.37260 0.00054 0.00000 -0.00095 -0.00098 1.37162 D1 -0.01483 0.00016 0.00000 0.00954 0.00954 -0.00529 D2 2.95691 0.00023 0.00000 0.01094 0.01093 2.96783 D3 -2.97690 -0.00005 0.00000 0.00675 0.00676 -2.97014 D4 -0.00516 0.00002 0.00000 0.00815 0.00815 0.00298 D5 -1.04785 -0.00027 0.00000 -0.00633 -0.00632 -1.05416 D6 0.60393 -0.00023 0.00000 0.00469 0.00469 0.60862 D7 -2.95150 -0.00040 0.00000 -0.00319 -0.00318 -2.95468 D8 1.91175 -0.00006 0.00000 -0.00330 -0.00330 1.90845 D9 -2.71966 -0.00002 0.00000 0.00772 0.00771 -2.71195 D10 0.00809 -0.00019 0.00000 -0.00016 -0.00016 0.00793 D11 1.03655 0.00021 0.00000 -0.00258 -0.00260 1.03395 D12 2.93419 0.00049 0.00000 0.00441 0.00439 2.93858 D13 -0.60326 0.00025 0.00000 -0.00146 -0.00146 -0.60472 D14 -1.93310 0.00017 0.00000 -0.00381 -0.00382 -1.93692 D15 -0.03547 0.00046 0.00000 0.00318 0.00317 -0.03230 D16 2.71027 0.00021 0.00000 -0.00268 -0.00268 2.70759 D17 -0.85096 -0.00006 0.00000 -0.00771 -0.00772 -0.85868 D18 1.28178 0.00007 0.00000 -0.00406 -0.00406 1.27772 D19 -2.98811 0.00004 0.00000 -0.00339 -0.00339 -2.99151 D20 -3.00406 -0.00011 0.00000 -0.00654 -0.00656 -3.01062 D21 -0.87132 0.00001 0.00000 -0.00289 -0.00290 -0.87422 D22 1.14197 -0.00001 0.00000 -0.00222 -0.00223 1.13974 D23 1.27218 -0.00015 0.00000 -0.00836 -0.00836 1.26381 D24 -2.87827 -0.00003 0.00000 -0.00470 -0.00471 -2.88297 D25 -0.86498 -0.00005 0.00000 -0.00404 -0.00404 -0.86902 D26 -0.06143 0.00022 0.00000 0.00993 0.00991 -0.05153 D27 1.75590 0.00000 0.00000 0.00769 0.00768 1.76358 D28 -1.84388 0.00046 0.00000 0.00666 0.00665 -1.83722 D29 -1.84187 0.00024 0.00000 0.00977 0.00976 -1.83211 D30 -0.02454 0.00002 0.00000 0.00753 0.00753 -0.01701 D31 2.65887 0.00048 0.00000 0.00651 0.00651 2.66538 D32 1.72900 0.00002 0.00000 0.00860 0.00859 1.73760 D33 -2.73684 -0.00020 0.00000 0.00637 0.00636 -2.73048 D34 -0.05344 0.00026 0.00000 0.00534 0.00534 -0.04810 D35 0.95422 0.00011 0.00000 -0.00436 -0.00435 0.94986 D36 -1.16389 -0.00006 0.00000 -0.00683 -0.00685 -1.17074 D37 3.10793 0.00004 0.00000 -0.00746 -0.00745 3.10048 D38 -1.18626 0.00003 0.00000 -0.00681 -0.00681 -1.19307 D39 2.97882 -0.00014 0.00000 -0.00929 -0.00931 2.96951 D40 0.96746 -0.00004 0.00000 -0.00991 -0.00991 0.95755 D41 3.09026 -0.00011 0.00000 -0.00795 -0.00796 3.08230 D42 0.97215 -0.00029 0.00000 -0.01043 -0.01046 0.96169 D43 -1.03921 -0.00019 0.00000 -0.01105 -0.01106 -1.05027 D44 1.56912 -0.00050 0.00000 0.00266 0.00264 1.57176 D45 -2.00979 -0.00004 0.00000 0.00248 0.00247 -2.00733 D46 -2.15236 -0.00046 0.00000 -0.00372 -0.00371 -2.15607 D47 1.38252 -0.00023 0.00000 0.00434 0.00434 1.38686 D48 0.89110 -0.00010 0.00000 -0.01287 -0.01286 0.87824 Item Value Threshold Converged? Maximum Force 0.002521 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.019610 0.001800 NO RMS Displacement 0.006405 0.001200 NO Predicted change in Energy=-3.904056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626330 0.667412 -0.220040 2 6 0 -0.768007 0.701109 -0.287905 3 6 0 -1.529564 -0.415886 -0.006852 4 6 0 -0.897257 -0.771518 1.998766 5 6 0 0.483234 -0.754801 2.069263 6 6 0 1.296040 -0.485824 0.137640 7 1 0 1.177708 1.618784 -0.291615 8 1 0 -1.260799 1.678949 -0.413344 9 1 0 -2.616778 -0.319647 0.120264 10 1 0 -1.180890 -1.427695 -0.263673 11 1 0 -1.480688 0.098479 2.332581 12 1 0 -1.435372 -1.730903 2.005123 13 1 0 1.003640 0.137970 2.445797 14 1 0 1.039780 -1.698397 2.177371 15 1 0 0.917918 -1.477255 -0.155678 16 1 0 2.372613 -0.449644 0.356487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396394 0.000000 3 C 2.422161 1.380811 0.000000 4 C 3.052038 2.722903 2.132789 0.000000 5 C 2.698903 3.039987 2.911439 1.382392 0.000000 6 C 1.380725 2.418716 2.830161 2.890668 2.112858 7 H 1.101930 2.151266 3.398572 3.907028 3.419056 8 H 2.149844 1.102157 2.150768 3.457632 3.889490 9 H 3.407029 2.150930 1.098842 2.586446 3.687551 10 H 2.767205 2.168609 1.100585 2.372687 2.943584 11 H 3.358435 2.781731 2.395811 1.099418 2.157410 12 H 3.867025 3.408525 2.405450 1.100013 2.153588 13 H 2.743968 3.305901 3.569225 2.154162 1.099836 14 H 3.393461 3.886298 3.607936 2.154790 1.100820 15 H 2.165355 2.757734 2.671858 2.904230 2.379339 16 H 2.151674 3.406312 3.919201 3.673245 2.568360 6 7 8 9 10 6 C 0.000000 7 H 2.151195 0.000000 8 H 3.395181 2.442284 0.000000 9 H 3.916384 4.280804 2.473419 0.000000 10 H 2.680178 3.852895 3.111273 1.853901 0.000000 11 H 3.587394 4.032964 3.175900 2.521879 3.026487 12 H 3.535297 4.829451 4.184083 2.634399 2.303071 13 H 2.408776 3.117136 3.959417 4.327232 3.816373 14 H 2.386735 4.137464 4.838485 4.416227 3.311096 15 H 1.100884 3.109892 3.843803 3.729648 2.102169 16 H 1.099187 2.475122 4.280797 4.996671 3.737454 11 12 13 14 15 11 H 0.000000 12 H 1.859011 0.000000 13 H 2.487220 3.104136 0.000000 14 H 3.099293 2.481351 1.856234 0.000000 15 H 3.798379 3.204898 3.063326 2.346672 0.000000 16 H 4.365010 4.342853 2.566046 2.579040 1.853222 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 1.225635 0.745688 -0.281598 2 6 0 1.279123 -0.649631 -0.293502 3 6 0 0.443584 -1.408820 0.501574 4 6 0 -1.441757 -0.736809 -0.235095 5 6 0 -1.471349 0.644881 -0.267727 6 6 0 0.328390 1.418911 0.523463 7 1 0 1.792733 1.298496 -1.047791 8 1 0 1.889514 -1.141786 -1.068070 9 1 0 0.368429 -2.492900 0.338554 10 1 0 0.138957 -1.068668 1.502966 11 1 0 -1.280595 -1.310544 -1.158986 12 1 0 -1.957252 -1.277714 0.572193 13 1 0 -1.317296 1.175691 -1.218594 14 1 0 -2.048062 1.200530 0.487562 15 1 0 0.054073 1.031742 1.516839 16 1 0 0.177749 2.499838 0.392637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745401 3.8561288 2.4532594 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1856558541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 -0.000085 0.000198 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111724518511 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957125 0.000834958 -0.000424045 2 6 -0.001935816 0.000452793 -0.000788139 3 6 -0.000026981 0.000045574 0.000021174 4 6 0.000407881 0.000079239 -0.000276235 5 6 -0.000469544 -0.000690567 0.001301278 6 6 0.001389346 -0.000685404 -0.000355492 7 1 -0.000009592 0.000018588 0.000098044 8 1 -0.000117014 -0.000001270 0.000415897 9 1 -0.000042671 -0.000294344 -0.000243494 10 1 0.000093279 0.000151086 0.000219920 11 1 0.000237424 0.000024379 -0.000019255 12 1 -0.000158486 0.000134594 0.000186599 13 1 -0.000064285 0.000099624 -0.000136406 14 1 -0.000111909 0.000105441 -0.000778804 15 1 -0.000090837 -0.000143580 0.000771384 16 1 -0.000057919 -0.000131112 0.000007573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001935816 RMS 0.000528422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001770084 RMS 0.000274069 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07032 0.00140 0.00970 0.01025 0.01429 Eigenvalues --- 0.01836 0.02110 0.02197 0.02650 0.03270 Eigenvalues --- 0.03317 0.03758 0.03987 0.04401 0.04791 Eigenvalues --- 0.04840 0.04978 0.05297 0.06216 0.06522 Eigenvalues --- 0.07331 0.07825 0.09182 0.09892 0.11161 Eigenvalues --- 0.13062 0.14965 0.17569 0.28531 0.31725 Eigenvalues --- 0.33008 0.33273 0.33508 0.33817 0.34072 Eigenvalues --- 0.34815 0.35422 0.35813 0.41294 0.49870 Eigenvalues --- 0.53777 0.600791000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D33 R17 D31 1 0.55859 0.48545 -0.20627 0.18671 0.15828 R9 D13 D45 D32 R4 1 -0.15273 0.14930 0.14236 -0.13274 -0.12772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00752 0.09099 0.00037 -0.07032 2 R2 0.06099 -0.11207 0.00022 0.00140 3 R3 0.00182 0.00491 -0.00007 0.00970 4 R4 0.04773 -0.12772 0.00007 0.01025 5 R5 0.00203 0.00543 0.00014 0.01429 6 R6 -0.12150 0.55859 -0.00039 0.01836 7 R7 0.00503 -0.01017 -0.00001 0.02110 8 R8 0.00600 -0.01891 0.00031 0.02197 9 R9 0.06000 -0.15273 -0.00018 0.02650 10 R10 0.00503 -0.01592 0.00001 0.03270 11 R11 0.00528 -0.01599 -0.00022 0.03317 12 R12 -0.22448 0.48545 0.00011 0.03758 13 R13 0.00532 -0.00271 -0.00018 0.03987 14 R14 0.00929 0.00196 -0.00003 0.04401 15 R15 0.00857 -0.00507 0.00008 0.04791 16 R16 0.00517 0.00397 -0.00010 0.04840 17 R17 0.36435 0.18671 -0.00002 0.04978 18 A1 -0.03276 0.04470 -0.00006 0.05297 19 A2 0.01799 -0.04698 -0.00002 0.06216 20 A3 -0.00735 0.00609 -0.00018 0.06522 21 A4 -0.04502 0.04678 0.00003 0.07331 22 A5 0.02442 -0.05030 -0.00007 0.07825 23 A6 -0.00004 0.00822 -0.00026 0.09182 24 A7 0.09519 -0.04069 0.00027 0.09892 25 A8 -0.02127 0.04022 -0.00020 0.11161 26 A9 -0.03975 0.04248 -0.00008 0.13062 27 A10 0.00361 -0.06293 0.00018 0.14965 28 A11 0.07735 -0.10541 0.00064 0.17569 29 A12 -0.00807 -0.00333 0.00006 0.28531 30 A13 0.07928 -0.02488 -0.00038 0.31725 31 A14 0.05459 -0.10644 -0.00045 0.33008 32 A15 0.05438 -0.09582 0.00013 0.33273 33 A16 -0.04253 0.05527 -0.00020 0.33508 34 A17 -0.03221 0.06057 -0.00018 0.33817 35 A18 -0.00247 -0.02709 0.00001 0.34072 36 A19 -0.09930 0.01509 -0.00014 0.34815 37 A20 -0.02460 0.02933 0.00014 0.35422 38 A21 -0.01720 0.05237 -0.00001 0.35813 39 A22 0.14174 -0.07828 0.00103 0.41294 40 A23 0.15486 -0.07695 -0.00042 0.49870 41 A24 -0.04220 -0.02476 0.00142 0.53777 42 A25 0.16999 -0.04839 0.00151 0.60079 43 A26 -0.06309 0.02316 0.000001000.00000 44 A27 -0.01483 0.01739 0.000001000.00000 45 A28 0.11830 -0.06492 0.000001000.00000 46 A29 -0.11314 0.00113 0.000001000.00000 47 A30 0.00393 0.00495 0.000001000.00000 48 A31 -0.15128 0.07027 0.000001000.00000 49 A32 -0.11817 0.06222 0.000001000.00000 50 D1 -0.06156 0.00575 0.000001000.00000 51 D2 -0.20171 0.03814 0.000001000.00000 52 D3 0.08198 -0.01923 0.000001000.00000 53 D4 -0.05817 0.01316 0.000001000.00000 54 D5 0.05557 -0.02492 0.000001000.00000 55 D6 0.28797 -0.12706 0.000001000.00000 56 D7 0.08519 -0.00054 0.000001000.00000 57 D8 -0.08731 -0.00484 0.000001000.00000 58 D9 0.14509 -0.10698 0.000001000.00000 59 D10 -0.05769 0.01954 0.000001000.00000 60 D11 -0.09150 0.00726 0.000001000.00000 61 D12 -0.03172 -0.08109 0.000001000.00000 62 D13 -0.23470 0.14930 0.000001000.00000 63 D14 0.04830 -0.02010 0.000001000.00000 64 D15 0.10809 -0.10846 0.000001000.00000 65 D16 -0.09490 0.12194 0.000001000.00000 66 D17 0.07336 0.04892 0.000001000.00000 67 D18 0.06845 0.05778 0.000001000.00000 68 D19 0.06616 0.03033 0.000001000.00000 69 D20 0.06153 0.04090 0.000001000.00000 70 D21 0.05662 0.04977 0.000001000.00000 71 D22 0.05433 0.02232 0.000001000.00000 72 D23 0.05320 0.07065 0.000001000.00000 73 D24 0.04829 0.07952 0.000001000.00000 74 D25 0.04600 0.05207 0.000001000.00000 75 D26 -0.05279 -0.02588 0.000001000.00000 76 D27 0.04577 -0.09940 0.000001000.00000 77 D28 -0.17235 0.03476 0.000001000.00000 78 D29 -0.15403 0.09764 0.000001000.00000 79 D30 -0.05547 0.02411 0.000001000.00000 80 D31 -0.27359 0.15828 0.000001000.00000 81 D32 0.05262 -0.13274 0.000001000.00000 82 D33 0.15117 -0.20627 0.000001000.00000 83 D34 -0.06695 -0.07210 0.000001000.00000 84 D35 0.01279 -0.00068 0.000001000.00000 85 D36 0.03930 -0.00777 0.000001000.00000 86 D37 0.01934 0.00153 0.000001000.00000 87 D38 0.00277 -0.00186 0.000001000.00000 88 D39 0.02927 -0.00895 0.000001000.00000 89 D40 0.00931 0.00035 0.000001000.00000 90 D41 0.03742 0.02681 0.000001000.00000 91 D42 0.06393 0.01973 0.000001000.00000 92 D43 0.04397 0.02902 0.000001000.00000 93 D44 -0.02360 0.00213 0.000001000.00000 94 D45 -0.22735 0.14236 0.000001000.00000 95 D46 -0.26083 0.11095 0.000001000.00000 96 D47 -0.06463 -0.01200 0.000001000.00000 97 D48 -0.04654 0.07970 0.000001000.00000 RFO step: Lambda0=1.979004388D-06 Lambda=-6.82622829D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01572042 RMS(Int)= 0.00015397 Iteration 2 RMS(Cart)= 0.00016965 RMS(Int)= 0.00003891 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63880 0.00177 0.00000 0.01043 0.01045 2.64926 R2 2.60919 0.00139 0.00000 0.00314 0.00314 2.61234 R3 2.08235 0.00000 0.00000 -0.00034 -0.00034 2.08201 R4 2.60935 0.00010 0.00000 0.00113 0.00114 2.61050 R5 2.08278 0.00000 0.00000 -0.00092 -0.00092 2.08185 R6 4.03039 0.00032 0.00000 -0.00187 -0.00188 4.02851 R7 2.07651 -0.00001 0.00000 -0.00042 -0.00042 2.07609 R8 2.07980 -0.00016 0.00000 -0.00071 -0.00071 2.07909 R9 2.61234 -0.00021 0.00000 -0.00224 -0.00226 2.61008 R10 2.07760 -0.00011 0.00000 -0.00020 -0.00020 2.07739 R11 2.07872 -0.00004 0.00000 -0.00051 -0.00051 2.07822 R12 3.99272 0.00052 0.00000 0.01596 0.01592 4.00865 R13 2.07839 0.00000 0.00000 0.00051 0.00051 2.07890 R14 2.08025 -0.00011 0.00000 -0.00038 -0.00037 2.07988 R15 2.08037 0.00005 0.00000 0.00048 0.00045 2.08082 R16 2.07716 -0.00006 0.00000 -0.00063 -0.00063 2.07654 R17 4.43457 -0.00036 0.00000 0.04671 0.04674 4.48131 A1 2.11422 -0.00011 0.00000 0.00125 0.00121 2.11544 A2 2.06649 0.00005 0.00000 -0.00242 -0.00241 2.06409 A3 2.08891 0.00004 0.00000 0.00023 0.00024 2.08915 A4 2.11917 -0.00028 0.00000 -0.00389 -0.00393 2.11525 A5 2.06394 0.00027 0.00000 0.00239 0.00237 2.06631 A6 2.08779 -0.00003 0.00000 -0.00006 -0.00006 2.08772 A7 1.73430 0.00018 0.00000 -0.00169 -0.00174 1.73257 A8 2.09254 -0.00010 0.00000 0.00357 0.00357 2.09611 A9 2.11936 0.00014 0.00000 0.00071 0.00071 2.12007 A10 1.77129 0.00013 0.00000 0.00274 0.00279 1.77408 A11 1.54301 -0.00028 0.00000 -0.00245 -0.00247 1.54054 A12 2.00531 -0.00005 0.00000 -0.00389 -0.00388 2.00142 A13 1.91984 0.00040 0.00000 0.00012 -0.00007 1.91977 A14 1.56704 -0.00016 0.00000 -0.00099 -0.00091 1.56614 A15 1.57663 -0.00010 0.00000 0.00023 0.00030 1.57693 A16 2.10005 0.00000 0.00000 -0.00197 -0.00196 2.09809 A17 2.09297 -0.00008 0.00000 0.00363 0.00364 2.09662 A18 2.01397 0.00001 0.00000 -0.00154 -0.00155 2.01242 A19 1.91674 0.00002 0.00000 0.00213 0.00198 1.91872 A20 2.09415 -0.00007 0.00000 -0.00394 -0.00393 2.09022 A21 2.09384 0.00006 0.00000 0.00674 0.00671 2.10055 A22 1.59843 0.00000 0.00000 -0.00865 -0.00861 1.58981 A23 1.57521 -0.00016 0.00000 0.00989 0.00988 1.58509 A24 2.00750 0.00007 0.00000 -0.00462 -0.00459 2.00291 A25 1.72801 -0.00001 0.00000 -0.00171 -0.00175 1.72626 A26 2.11365 0.00000 0.00000 -0.00556 -0.00554 2.10810 A27 2.09341 0.00010 0.00000 0.00271 0.00271 2.09612 A28 1.56760 -0.00025 0.00000 0.01098 0.01097 1.57858 A29 1.77108 0.00007 0.00000 -0.00609 -0.00605 1.76503 A30 2.00325 -0.00003 0.00000 0.00153 0.00152 2.00477 A31 1.36467 0.00018 0.00000 -0.00343 -0.00350 1.36117 A32 1.37162 0.00022 0.00000 -0.00478 -0.00484 1.36678 D1 -0.00529 -0.00002 0.00000 0.01388 0.01386 0.00856 D2 2.96783 -0.00026 0.00000 0.00327 0.00322 2.97106 D3 -2.97014 0.00013 0.00000 0.01991 0.01992 -2.95022 D4 0.00298 -0.00012 0.00000 0.00931 0.00929 0.01227 D5 -1.05416 0.00023 0.00000 -0.00294 -0.00288 -1.05704 D6 0.60862 -0.00007 0.00000 0.00785 0.00785 0.61648 D7 -2.95468 0.00011 0.00000 0.00458 0.00463 -2.95005 D8 1.90845 0.00008 0.00000 -0.00931 -0.00929 1.89916 D9 -2.71195 -0.00022 0.00000 0.00148 0.00144 -2.71051 D10 0.00793 -0.00003 0.00000 -0.00179 -0.00178 0.00615 D11 1.03395 -0.00024 0.00000 0.00055 0.00048 1.03443 D12 2.93858 0.00000 0.00000 0.00407 0.00404 2.94261 D13 -0.60472 -0.00005 0.00000 0.00436 0.00435 -0.60038 D14 -1.93692 -0.00002 0.00000 0.01107 0.01101 -1.92591 D15 -0.03230 0.00022 0.00000 0.01459 0.01458 -0.01772 D16 2.70759 0.00018 0.00000 0.01489 0.01489 2.72248 D17 -0.85868 -0.00024 0.00000 -0.02927 -0.02927 -0.88795 D18 1.27772 -0.00021 0.00000 -0.03182 -0.03180 1.24592 D19 -2.99151 -0.00020 0.00000 -0.03336 -0.03336 -3.02486 D20 -3.01062 -0.00023 0.00000 -0.03341 -0.03342 -3.04404 D21 -0.87422 -0.00021 0.00000 -0.03595 -0.03595 -0.91017 D22 1.13974 -0.00020 0.00000 -0.03749 -0.03750 1.10224 D23 1.26381 -0.00014 0.00000 -0.02910 -0.02910 1.23472 D24 -2.88297 -0.00011 0.00000 -0.03164 -0.03163 -2.91460 D25 -0.86902 -0.00010 0.00000 -0.03318 -0.03318 -0.90220 D26 -0.05153 -0.00006 0.00000 0.03087 0.03089 -0.02064 D27 1.76358 -0.00007 0.00000 0.01937 0.01936 1.78293 D28 -1.83722 0.00010 0.00000 0.01369 0.01372 -1.82350 D29 -1.83211 -0.00013 0.00000 0.03302 0.03305 -1.79906 D30 -0.01701 -0.00014 0.00000 0.02152 0.02152 0.00451 D31 2.66538 0.00003 0.00000 0.01584 0.01588 2.68126 D32 1.73760 0.00004 0.00000 0.03306 0.03304 1.77064 D33 -2.73048 0.00003 0.00000 0.02155 0.02151 -2.70897 D34 -0.04810 0.00020 0.00000 0.01587 0.01587 -0.03222 D35 0.94986 -0.00010 0.00000 -0.02437 -0.02438 0.92548 D36 -1.17074 -0.00006 0.00000 -0.02057 -0.02061 -1.19136 D37 3.10048 0.00003 0.00000 -0.02402 -0.02402 3.07646 D38 -1.19307 -0.00004 0.00000 -0.01675 -0.01677 -1.20984 D39 2.96951 0.00001 0.00000 -0.01296 -0.01300 2.95651 D40 0.95755 0.00010 0.00000 -0.01641 -0.01641 0.94114 D41 3.08230 -0.00010 0.00000 -0.01230 -0.01230 3.07000 D42 0.96169 -0.00006 0.00000 -0.00850 -0.00853 0.95317 D43 -1.05027 0.00003 0.00000 -0.01195 -0.01193 -1.06220 D44 1.57176 -0.00007 0.00000 0.01706 0.01700 1.58876 D45 -2.00733 0.00006 0.00000 0.01163 0.01160 -1.99572 D46 -2.15607 0.00019 0.00000 0.00258 0.00265 -2.15341 D47 1.38686 -0.00002 0.00000 0.00531 0.00533 1.39219 D48 0.87824 0.00011 0.00000 -0.01301 -0.01296 0.86528 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.054946 0.001800 NO RMS Displacement 0.015732 0.001200 NO Predicted change in Energy=-3.398082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625309 0.671518 -0.218206 2 6 0 -0.774393 0.698855 -0.292253 3 6 0 -1.528007 -0.423367 -0.007654 4 6 0 -0.897790 -0.759881 2.000864 5 6 0 0.481751 -0.767921 2.067916 6 6 0 1.301597 -0.482024 0.132467 7 1 0 1.169438 1.627943 -0.273258 8 1 0 -1.273568 1.673338 -0.414255 9 1 0 -2.616831 -0.339880 0.112572 10 1 0 -1.169301 -1.433819 -0.254179 11 1 0 -1.462020 0.127556 2.321150 12 1 0 -1.457126 -1.706456 2.024934 13 1 0 1.015184 0.116202 2.447403 14 1 0 1.027790 -1.717387 2.176201 15 1 0 0.930095 -1.470283 -0.180270 16 1 0 2.375779 -0.443259 0.360753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401926 0.000000 3 C 2.424844 1.381416 0.000000 4 C 3.048442 2.720574 2.131797 0.000000 5 C 2.705355 3.049546 2.909611 1.381193 0.000000 6 C 1.382388 2.425819 2.833678 2.899209 2.121284 7 H 1.101752 2.154541 3.399209 3.891885 3.419675 8 H 2.155878 1.101670 2.150868 3.448849 3.898982 9 H 3.412303 2.153470 1.098619 2.587885 3.688875 10 H 2.766651 2.169262 1.100208 2.369204 2.926007 11 H 3.331840 2.762081 2.393992 1.099310 2.155053 12 H 3.875947 3.408959 2.404736 1.099746 2.154517 13 H 2.750609 3.323821 3.575787 2.150904 1.100106 14 H 3.406177 3.896070 3.602195 2.157643 1.100623 15 H 2.163711 2.760974 2.677329 2.933118 2.397637 16 H 2.154546 3.413858 3.921181 3.675115 2.570438 6 7 8 9 10 6 C 0.000000 7 H 2.152682 0.000000 8 H 3.402347 2.447492 0.000000 9 H 3.921056 4.284510 2.476883 0.000000 10 H 2.675957 3.852850 3.113024 1.851095 0.000000 11 H 3.577639 3.988319 3.147602 2.535725 3.025871 12 H 3.562473 4.826877 4.172091 2.620986 2.313337 13 H 2.408077 3.116273 3.981475 4.341771 3.804350 14 H 2.403734 4.148632 4.848064 4.409008 3.288520 15 H 1.101124 3.108848 3.846197 3.734200 2.101012 16 H 1.098856 2.479336 4.289330 4.999844 3.731882 11 12 13 14 15 11 H 0.000000 12 H 1.857785 0.000000 13 H 2.480444 3.100464 0.000000 14 H 3.102254 2.489541 1.853580 0.000000 15 H 3.812139 3.258454 3.070642 2.371405 0.000000 16 H 4.347147 4.365355 2.553101 2.595444 1.854046 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 1.223169 0.748382 -0.288674 2 6 0 1.282788 -0.652275 -0.290389 3 6 0 0.444551 -1.405084 0.508953 4 6 0 -1.435935 -0.741667 -0.244840 5 6 0 -1.479770 0.638784 -0.256176 6 6 0 0.330417 1.426272 0.520311 7 1 0 1.776423 1.295068 -1.068995 8 1 0 1.889295 -1.149815 -1.063874 9 1 0 0.371772 -2.491358 0.361725 10 1 0 0.131743 -1.054467 1.503778 11 1 0 -1.252873 -1.296968 -1.175759 12 1 0 -1.957819 -1.304053 0.543068 13 1 0 -1.334964 1.181981 -1.201799 14 1 0 -2.060922 1.183040 0.503705 15 1 0 0.076375 1.045738 1.521875 16 1 0 0.169644 2.504361 0.381170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3617144 3.8490413 2.4488427 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1070029021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000818 -0.000411 -0.001328 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111752979564 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002338779 -0.001224584 0.000551121 2 6 0.002387821 -0.001906840 0.000836148 3 6 0.000820926 0.001405576 -0.001832741 4 6 0.000610283 -0.000346358 0.000814563 5 6 -0.000398691 -0.000189556 0.002271962 6 6 -0.000922871 0.001991348 -0.002257778 7 1 -0.000090096 -0.000071751 -0.000110019 8 1 0.000233970 0.000079239 0.000138049 9 1 -0.000092921 0.000142341 -0.000055064 10 1 0.000342285 -0.000090016 0.000061957 11 1 0.000055705 0.000132472 0.000205975 12 1 -0.000094415 -0.000078793 -0.000290942 13 1 0.000166086 0.000248855 -0.000599349 14 1 -0.000475075 0.000011394 -0.001579764 15 1 -0.000125874 -0.000127341 0.001901749 16 1 -0.000078354 0.000024013 -0.000055868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387821 RMS 0.000989571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003490813 RMS 0.000534126 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07127 0.00219 0.01002 0.01075 0.01414 Eigenvalues --- 0.01707 0.02102 0.02120 0.02746 0.03309 Eigenvalues --- 0.03333 0.03766 0.04021 0.04408 0.04797 Eigenvalues --- 0.04835 0.04984 0.05297 0.06218 0.06520 Eigenvalues --- 0.07347 0.07833 0.09203 0.09901 0.11181 Eigenvalues --- 0.13070 0.14972 0.17589 0.28530 0.31723 Eigenvalues --- 0.33042 0.33273 0.33509 0.33818 0.34071 Eigenvalues --- 0.34818 0.35421 0.35814 0.41416 0.49868 Eigenvalues --- 0.53851 0.604901000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 R17 D33 D31 1 0.55293 0.50018 0.22221 -0.19099 0.16983 D45 R9 D13 R4 D29 1 0.15480 -0.15329 0.14828 -0.12807 0.12342 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00600 0.08708 0.00126 -0.07127 2 R2 0.06121 -0.11581 0.00008 0.00219 3 R3 0.00171 0.00531 -0.00014 0.01002 4 R4 0.04806 -0.12807 -0.00059 0.01075 5 R5 0.00178 0.00542 0.00027 0.01414 6 R6 -0.12096 0.55293 0.00036 0.01707 7 R7 0.00492 -0.01005 0.00011 0.02102 8 R8 0.00583 -0.01820 -0.00007 0.02120 9 R9 0.05979 -0.15329 -0.00049 0.02746 10 R10 0.00496 -0.01536 0.00016 0.03309 11 R11 0.00515 -0.01584 -0.00066 0.03333 12 R12 -0.22087 0.50018 0.00017 0.03766 13 R13 0.00540 -0.00255 -0.00050 0.04021 14 R14 0.00934 0.00143 0.00018 0.04408 15 R15 0.00883 -0.00552 -0.00013 0.04797 16 R16 0.00501 0.00428 0.00006 0.04835 17 R17 0.37674 0.22221 0.00019 0.04984 18 A1 -0.03265 0.04561 -0.00005 0.05297 19 A2 0.01734 -0.04813 -0.00012 0.06218 20 A3 -0.00777 0.00638 -0.00004 0.06520 21 A4 -0.04551 0.04730 0.00048 0.07347 22 A5 0.02406 -0.05050 -0.00019 0.07833 23 A6 -0.00087 0.00802 -0.00043 0.09203 24 A7 0.09614 -0.04059 0.00064 0.09901 25 A8 -0.02115 0.04083 -0.00036 0.11181 26 A9 -0.03894 0.04053 0.00049 0.13070 27 A10 0.00355 -0.05872 -0.00062 0.14972 28 A11 0.07628 -0.10526 0.00042 0.17589 29 A12 -0.00883 -0.00403 0.00033 0.28530 30 A13 0.08088 -0.02500 0.00008 0.31723 31 A14 0.05377 -0.10665 0.00100 0.33042 32 A15 0.05385 -0.09470 -0.00009 0.33273 33 A16 -0.04260 0.05362 0.00017 0.33509 34 A17 -0.03203 0.06148 0.00003 0.33818 35 A18 -0.00269 -0.02674 0.00018 0.34071 36 A19 -0.09970 0.01492 -0.00020 0.34818 37 A20 -0.02581 0.02941 -0.00002 0.35421 38 A21 -0.01601 0.05258 0.00022 0.35814 39 A22 0.14074 -0.08699 -0.00227 0.41416 40 A23 0.15777 -0.06596 -0.00012 0.49868 41 A24 -0.04355 -0.02569 -0.00119 0.53851 42 A25 0.17137 -0.04934 -0.00384 0.60490 43 A26 -0.06572 0.02435 0.000001000.00000 44 A27 -0.01419 0.01642 0.000001000.00000 45 A28 0.12160 -0.05641 0.000001000.00000 46 A29 -0.11576 -0.00222 0.000001000.00000 47 A30 0.00475 0.00347 0.000001000.00000 48 A31 -0.15269 0.06907 0.000001000.00000 49 A32 -0.12008 0.06323 0.000001000.00000 50 D1 -0.05837 0.01946 0.000001000.00000 51 D2 -0.20071 0.05072 0.000001000.00000 52 D3 0.08624 -0.00493 0.000001000.00000 53 D4 -0.05611 0.02633 0.000001000.00000 54 D5 0.05480 -0.02841 0.000001000.00000 55 D6 0.28984 -0.12024 0.000001000.00000 56 D7 0.08630 0.00112 0.000001000.00000 57 D8 -0.08932 -0.00920 0.000001000.00000 58 D9 0.14572 -0.10103 0.000001000.00000 59 D10 -0.05783 0.02033 0.000001000.00000 60 D11 -0.09219 0.00593 0.000001000.00000 61 D12 -0.03127 -0.07734 0.000001000.00000 62 D13 -0.23502 0.14828 0.000001000.00000 63 D14 0.04944 -0.01988 0.000001000.00000 64 D15 0.11036 -0.10315 0.000001000.00000 65 D16 -0.09339 0.12247 0.000001000.00000 66 D17 0.06639 0.02801 0.000001000.00000 67 D18 0.06117 0.03513 0.000001000.00000 68 D19 0.05860 0.00812 0.000001000.00000 69 D20 0.05374 0.01811 0.000001000.00000 70 D21 0.04853 0.02524 0.000001000.00000 71 D22 0.04596 -0.00177 0.000001000.00000 72 D23 0.04629 0.04832 0.000001000.00000 73 D24 0.04108 0.05544 0.000001000.00000 74 D25 0.03851 0.02843 0.000001000.00000 75 D26 -0.04639 -0.00107 0.000001000.00000 76 D27 0.05054 -0.08561 0.000001000.00000 77 D28 -0.16949 0.04534 0.000001000.00000 78 D29 -0.14732 0.12342 0.000001000.00000 79 D30 -0.05039 0.03889 0.000001000.00000 80 D31 -0.27042 0.16983 0.000001000.00000 81 D32 0.06009 -0.10646 0.000001000.00000 82 D33 0.15701 -0.19099 0.000001000.00000 83 D34 -0.06301 -0.06005 0.000001000.00000 84 D35 0.00829 -0.02281 0.000001000.00000 85 D36 0.03441 -0.03183 0.000001000.00000 86 D37 0.01444 -0.02266 0.000001000.00000 87 D38 -0.00046 -0.02034 0.000001000.00000 88 D39 0.02565 -0.02936 0.000001000.00000 89 D40 0.00569 -0.02019 0.000001000.00000 90 D41 0.03531 0.00932 0.000001000.00000 91 D42 0.06142 0.00030 0.000001000.00000 92 D43 0.04146 0.00947 0.000001000.00000 93 D44 -0.01919 0.01735 0.000001000.00000 94 D45 -0.22476 0.15480 0.000001000.00000 95 D46 -0.26095 0.11458 0.000001000.00000 96 D47 -0.06418 -0.00347 0.000001000.00000 97 D48 -0.04861 0.05753 0.000001000.00000 RFO step: Lambda0=2.229238561D-05 Lambda=-1.41204860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00707244 RMS(Int)= 0.00004526 Iteration 2 RMS(Cart)= 0.00004359 RMS(Int)= 0.00001850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64926 -0.00349 0.00000 -0.00811 -0.00811 2.64115 R2 2.61234 -0.00206 0.00000 -0.00202 -0.00203 2.61030 R3 2.08201 -0.00010 0.00000 0.00038 0.00038 2.08239 R4 2.61050 -0.00182 0.00000 -0.00044 -0.00044 2.61006 R5 2.08185 -0.00005 0.00000 0.00046 0.00046 2.08231 R6 4.02851 0.00093 0.00000 -0.01593 -0.01593 4.01258 R7 2.07609 0.00010 0.00000 0.00041 0.00041 2.07650 R8 2.07909 0.00018 0.00000 0.00075 0.00075 2.07984 R9 2.61008 -0.00077 0.00000 0.00221 0.00222 2.61229 R10 2.07739 0.00014 0.00000 0.00036 0.00036 2.07775 R11 2.07822 0.00011 0.00000 0.00064 0.00064 2.07886 R12 4.00865 0.00052 0.00000 -0.00162 -0.00163 4.00701 R13 2.07890 0.00007 0.00000 -0.00067 -0.00067 2.07823 R14 2.07988 -0.00036 0.00000 -0.00065 -0.00063 2.07924 R15 2.08082 -0.00018 0.00000 -0.00036 -0.00034 2.08048 R16 2.07654 -0.00009 0.00000 0.00022 0.00022 2.07675 R17 4.48131 -0.00076 0.00000 -0.05073 -0.05074 4.43057 A1 2.11544 -0.00005 0.00000 0.00104 0.00101 2.11645 A2 2.06409 0.00004 0.00000 0.00074 0.00075 2.06484 A3 2.08915 0.00006 0.00000 -0.00113 -0.00112 2.08803 A4 2.11525 0.00036 0.00000 0.00128 0.00127 2.11651 A5 2.06631 -0.00038 0.00000 -0.00041 -0.00041 2.06590 A6 2.08772 0.00007 0.00000 -0.00025 -0.00024 2.08748 A7 1.73257 0.00022 0.00000 0.00148 0.00151 1.73408 A8 2.09611 0.00000 0.00000 -0.00177 -0.00178 2.09433 A9 2.12007 -0.00016 0.00000 -0.00221 -0.00223 2.11785 A10 1.77408 -0.00026 0.00000 -0.00035 -0.00035 1.77373 A11 1.54054 0.00007 0.00000 0.00552 0.00551 1.54606 A12 2.00142 0.00014 0.00000 0.00149 0.00149 2.00291 A13 1.91977 -0.00076 0.00000 -0.00090 -0.00091 1.91886 A14 1.56614 0.00046 0.00000 0.00725 0.00725 1.57339 A15 1.57693 0.00013 0.00000 0.00241 0.00241 1.57934 A16 2.09809 -0.00013 0.00000 -0.00118 -0.00119 2.09690 A17 2.09662 0.00021 0.00000 -0.00261 -0.00262 2.09400 A18 2.01242 0.00001 0.00000 0.00037 0.00035 2.01277 A19 1.91872 -0.00044 0.00000 0.00066 0.00060 1.91932 A20 2.09022 0.00016 0.00000 0.00337 0.00336 2.09358 A21 2.10055 -0.00010 0.00000 -0.00556 -0.00557 2.09499 A22 1.58981 -0.00007 0.00000 -0.00200 -0.00196 1.58785 A23 1.58509 0.00004 0.00000 -0.00838 -0.00839 1.57670 A24 2.00291 0.00017 0.00000 0.00692 0.00689 2.00980 A25 1.72626 0.00044 0.00000 -0.00254 -0.00251 1.72375 A26 2.10810 0.00013 0.00000 0.00864 0.00857 2.11668 A27 2.09612 -0.00007 0.00000 -0.00141 -0.00142 2.09470 A28 1.57858 -0.00052 0.00000 -0.01385 -0.01381 1.56477 A29 1.76503 -0.00016 0.00000 0.00692 0.00690 1.77193 A30 2.00477 0.00002 0.00000 -0.00330 -0.00328 2.00148 A31 1.36117 0.00009 0.00000 0.00914 0.00914 1.37031 A32 1.36678 0.00055 0.00000 0.01408 0.01408 1.38085 D1 0.00856 -0.00018 0.00000 -0.00723 -0.00725 0.00132 D2 2.97106 0.00017 0.00000 -0.00330 -0.00331 2.96775 D3 -2.95022 -0.00049 0.00000 -0.01121 -0.01123 -2.96144 D4 0.01227 -0.00014 0.00000 -0.00728 -0.00729 0.00499 D5 -1.05704 -0.00033 0.00000 0.00564 0.00564 -1.05140 D6 0.61648 -0.00065 0.00000 -0.01044 -0.01047 0.60601 D7 -2.95005 -0.00040 0.00000 -0.00054 -0.00054 -2.95058 D8 1.89916 -0.00001 0.00000 0.00987 0.00987 1.90902 D9 -2.71051 -0.00034 0.00000 -0.00621 -0.00624 -2.71675 D10 0.00615 -0.00009 0.00000 0.00369 0.00369 0.00984 D11 1.03443 0.00053 0.00000 0.00530 0.00528 1.03971 D12 2.94261 0.00036 0.00000 0.00520 0.00520 2.94782 D13 -0.60038 0.00034 0.00000 -0.00176 -0.00176 -0.60213 D14 -1.92591 0.00022 0.00000 0.00133 0.00132 -1.92459 D15 -0.01772 0.00005 0.00000 0.00124 0.00123 -0.01649 D16 2.72248 0.00003 0.00000 -0.00572 -0.00573 2.71675 D17 -0.88795 0.00015 0.00000 0.00827 0.00827 -0.87968 D18 1.24592 0.00004 0.00000 0.00989 0.00989 1.25580 D19 -3.02486 0.00005 0.00000 0.01029 0.01029 -3.01457 D20 -3.04404 0.00016 0.00000 0.00976 0.00976 -3.03427 D21 -0.91017 0.00005 0.00000 0.01138 0.01138 -0.89879 D22 1.10224 0.00006 0.00000 0.01178 0.01178 1.11402 D23 1.23472 0.00001 0.00000 0.00708 0.00708 1.24180 D24 -2.91460 -0.00010 0.00000 0.00870 0.00870 -2.90591 D25 -0.90220 -0.00009 0.00000 0.00910 0.00910 -0.89309 D26 -0.02064 0.00005 0.00000 -0.00952 -0.00952 -0.03016 D27 1.78293 -0.00025 0.00000 -0.00988 -0.00988 1.77306 D28 -1.82350 0.00035 0.00000 0.00348 0.00348 -1.82002 D29 -1.79906 0.00004 0.00000 -0.01745 -0.01745 -1.81651 D30 0.00451 -0.00027 0.00000 -0.01782 -0.01781 -0.01330 D31 2.68126 0.00034 0.00000 -0.00445 -0.00445 2.67681 D32 1.77064 -0.00020 0.00000 -0.00840 -0.00841 1.76224 D33 -2.70897 -0.00051 0.00000 -0.00877 -0.00876 -2.71773 D34 -0.03222 0.00010 0.00000 0.00460 0.00460 -0.02763 D35 0.92548 0.00000 0.00000 0.00625 0.00626 0.93173 D36 -1.19136 -0.00008 0.00000 0.00033 0.00030 -1.19105 D37 3.07646 0.00003 0.00000 0.00607 0.00607 3.08253 D38 -1.20984 -0.00003 0.00000 0.00328 0.00330 -1.20654 D39 2.95651 -0.00012 0.00000 -0.00264 -0.00265 2.95386 D40 0.94114 -0.00001 0.00000 0.00310 0.00312 0.94425 D41 3.07000 -0.00020 0.00000 -0.00336 -0.00334 3.06666 D42 0.95317 -0.00028 0.00000 -0.00928 -0.00930 0.94387 D43 -1.06220 -0.00017 0.00000 -0.00354 -0.00353 -1.06573 D44 1.58876 -0.00047 0.00000 -0.00730 -0.00725 1.58150 D45 -1.99572 0.00011 0.00000 0.00475 0.00480 -1.99092 D46 -2.15341 -0.00008 0.00000 0.00968 0.00973 -2.14369 D47 1.39219 -0.00029 0.00000 0.00002 0.00005 1.39224 D48 0.86528 -0.00004 0.00000 -0.00036 -0.00036 0.86493 Item Value Threshold Converged? Maximum Force 0.003491 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.034453 0.001800 NO RMS Displacement 0.007069 0.001200 NO Predicted change in Energy=-5.988250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625307 0.669552 -0.218957 2 6 0 -0.770367 0.699105 -0.286811 3 6 0 -1.525769 -0.421937 -0.003426 4 6 0 -0.901378 -0.762170 1.997339 5 6 0 0.479241 -0.762433 2.066826 6 6 0 1.301701 -0.482377 0.132581 7 1 0 1.171937 1.624177 -0.283654 8 1 0 -1.268144 1.674796 -0.407046 9 1 0 -2.614603 -0.334849 0.116152 10 1 0 -1.169280 -1.431736 -0.257501 11 1 0 -1.470677 0.118509 2.327793 12 1 0 -1.452943 -1.713774 2.017626 13 1 0 1.010338 0.124638 2.441655 14 1 0 1.025340 -1.712195 2.168633 15 1 0 0.930027 -1.475924 -0.162038 16 1 0 2.377177 -0.442250 0.355015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397635 0.000000 3 C 2.421762 1.381186 0.000000 4 C 3.048371 2.714744 2.123366 0.000000 5 C 2.701244 3.039280 2.902059 1.382367 0.000000 6 C 1.381313 2.421829 2.831385 2.899856 2.120419 7 H 1.101953 2.151352 3.397460 3.898234 3.420599 8 H 2.151988 1.101912 2.150713 3.443021 3.887606 9 H 3.408539 2.152358 1.098836 2.580040 3.682367 10 H 2.763591 2.168057 1.100606 2.367360 2.927129 11 H 3.344060 2.768335 2.393678 1.099499 2.155538 12 H 3.873199 3.405632 2.399749 1.100084 2.154253 13 H 2.742998 3.308391 3.564969 2.153719 1.099753 14 H 3.396076 3.881770 3.590371 2.155024 1.100289 15 H 2.167754 2.763631 2.677122 2.920000 2.383298 16 H 2.152811 3.409057 3.919424 3.680829 2.575845 6 7 8 9 10 6 C 0.000000 7 H 2.151200 0.000000 8 H 3.398337 2.443724 0.000000 9 H 3.919116 4.281999 2.474946 0.000000 10 H 2.675667 3.849751 3.111700 1.852495 0.000000 11 H 3.586935 4.008754 3.153156 2.530899 3.029496 12 H 3.557780 4.829887 4.170802 2.620399 2.310025 13 H 2.405241 3.114810 3.963529 4.331199 3.802430 14 H 2.394647 4.143258 4.833828 4.399880 3.283465 15 H 1.100944 3.111903 3.849548 3.734145 2.101940 16 H 1.098970 2.476010 4.283805 4.998646 3.732507 11 12 13 14 15 11 H 0.000000 12 H 1.858435 0.000000 13 H 2.483634 3.102791 0.000000 14 H 3.099502 2.482880 1.857073 0.000000 15 H 3.808524 3.238217 3.057363 2.344555 0.000000 16 H 4.360309 4.364730 2.558062 2.594115 1.852044 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 1.253832 0.695702 -0.285650 2 6 0 1.250379 -0.701919 -0.290878 3 6 0 0.381865 -1.419649 0.508010 4 6 0 -1.463856 -0.684432 -0.241294 5 6 0 -1.447308 0.697679 -0.262051 6 6 0 0.389804 1.411700 0.519849 7 1 0 1.837850 1.219695 -1.059378 8 1 0 1.835314 -1.224020 -1.065134 9 1 0 0.265871 -2.502158 0.359146 10 1 0 0.089793 -1.057648 1.505498 11 1 0 -1.315934 -1.252405 -1.171038 12 1 0 -2.008782 -1.215747 0.553027 13 1 0 -1.273383 1.230586 -1.208210 14 1 0 -2.000360 1.266558 0.500279 15 1 0 0.100740 1.044235 1.516588 16 1 0 0.280588 2.496417 0.381296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3688063 3.8618983 2.4553517 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1940738883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 0.000495 0.000496 0.020952 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111686364098 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343291 0.000189676 -0.000208116 2 6 -0.000505231 -0.000067049 -0.000237135 3 6 -0.000056467 -0.000067467 -0.000553416 4 6 0.000386238 0.000034761 0.000272062 5 6 -0.000280757 -0.000379660 0.000964444 6 6 0.000221020 0.000007028 -0.000385756 7 1 0.000037697 -0.000021493 -0.000034677 8 1 0.000042167 0.000051067 0.000131050 9 1 -0.000040493 -0.000052995 -0.000054539 10 1 0.000102595 -0.000007619 -0.000017200 11 1 0.000060491 0.000060557 0.000107204 12 1 -0.000078591 0.000045568 0.000010229 13 1 0.000023888 0.000010095 -0.000005426 14 1 0.000007499 0.000014078 -0.000724307 15 1 -0.000252102 0.000145771 0.000739702 16 1 -0.000011245 0.000037682 -0.000004119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964444 RMS 0.000275060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000646018 RMS 0.000134876 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06963 0.00190 0.00886 0.01033 0.01405 Eigenvalues --- 0.01622 0.02116 0.02212 0.02662 0.03274 Eigenvalues --- 0.03310 0.03769 0.03996 0.04424 0.04813 Eigenvalues --- 0.04886 0.04987 0.05305 0.06220 0.06521 Eigenvalues --- 0.07326 0.07827 0.09210 0.09882 0.11185 Eigenvalues --- 0.13070 0.14979 0.17620 0.28538 0.31733 Eigenvalues --- 0.33079 0.33274 0.33510 0.33818 0.34071 Eigenvalues --- 0.34820 0.35423 0.35813 0.41614 0.49879 Eigenvalues --- 0.53906 0.608081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D45 R17 1 0.52249 0.51602 -0.19635 0.17989 0.17978 D31 D13 R9 D46 D6 1 0.17823 0.15191 -0.15189 0.14477 -0.13973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00843 0.08389 0.00048 -0.06963 2 R2 0.06092 -0.11757 0.00007 0.00190 3 R3 0.00171 0.00605 -0.00026 0.00886 4 R4 0.04799 -0.12664 0.00006 0.01033 5 R5 0.00180 0.00529 0.00012 0.01405 6 R6 -0.12266 0.51602 0.00014 0.01622 7 R7 0.00495 -0.00975 0.00000 0.02116 8 R8 0.00596 -0.01771 0.00012 0.02212 9 R9 0.06030 -0.15189 -0.00021 0.02662 10 R10 0.00499 -0.01502 -0.00013 0.03274 11 R11 0.00524 -0.01518 -0.00002 0.03310 12 R12 -0.22086 0.52249 0.00003 0.03769 13 R13 0.00521 -0.00343 -0.00017 0.03996 14 R14 0.00895 0.00046 0.00013 0.04424 15 R15 0.00838 -0.00550 0.00011 0.04813 16 R16 0.00501 0.00414 -0.00020 0.04886 17 R17 0.36986 0.17978 -0.00005 0.04987 18 A1 -0.03264 0.05110 -0.00010 0.05305 19 A2 0.01795 -0.05105 -0.00010 0.06220 20 A3 -0.00764 0.00447 -0.00009 0.06521 21 A4 -0.04566 0.04716 0.00020 0.07326 22 A5 0.02467 -0.04974 -0.00008 0.07827 23 A6 -0.00066 0.00730 -0.00022 0.09210 24 A7 0.09662 -0.03970 0.00049 0.09882 25 A8 -0.02171 0.04050 -0.00022 0.11185 26 A9 -0.04037 0.03921 0.00023 0.13070 27 A10 0.00352 -0.05816 -0.00030 0.14979 28 A11 0.07818 -0.09826 0.00070 0.17620 29 A12 -0.00896 -0.00421 -0.00001 0.28538 30 A13 0.08126 -0.03062 -0.00024 0.31733 31 A14 0.05537 -0.09903 0.00004 0.33079 32 A15 0.05495 -0.08729 -0.00005 0.33274 33 A16 -0.04372 0.05307 0.00000 0.33510 34 A17 -0.03312 0.05961 -0.00004 0.33818 35 A18 -0.00342 -0.02601 0.00006 0.34071 36 A19 -0.10085 0.02364 -0.00012 0.34820 37 A20 -0.02455 0.03155 0.00011 0.35423 38 A21 -0.01715 0.05200 0.00007 0.35813 39 A22 0.14087 -0.10175 0.00000 0.41614 40 A23 0.15712 -0.08007 -0.00016 0.49879 41 A24 -0.04099 -0.01984 0.00007 0.53906 42 A25 0.17144 -0.06662 0.00025 0.60808 43 A26 -0.06202 0.03326 0.000001000.00000 44 A27 -0.01424 0.01634 0.000001000.00000 45 A28 0.11841 -0.06978 0.000001000.00000 46 A29 -0.11575 0.01366 0.000001000.00000 47 A30 0.00373 -0.00009 0.000001000.00000 48 A31 -0.15221 0.08545 0.000001000.00000 49 A32 -0.11751 0.07897 0.000001000.00000 50 D1 -0.05864 0.02225 0.000001000.00000 51 D2 -0.19986 0.05351 0.000001000.00000 52 D3 0.08471 -0.00675 0.000001000.00000 53 D4 -0.05651 0.02451 0.000001000.00000 54 D5 0.05510 -0.02220 0.000001000.00000 55 D6 0.28977 -0.13973 0.000001000.00000 56 D7 0.08659 -0.00045 0.000001000.00000 57 D8 -0.08760 0.00168 0.000001000.00000 58 D9 0.14707 -0.11584 0.000001000.00000 59 D10 -0.05611 0.02344 0.000001000.00000 60 D11 -0.09249 0.01851 0.000001000.00000 61 D12 -0.03171 -0.06344 0.000001000.00000 62 D13 -0.23718 0.15191 0.000001000.00000 63 D14 0.04803 -0.00757 0.000001000.00000 64 D15 0.10881 -0.08953 0.000001000.00000 65 D16 -0.09666 0.12582 0.000001000.00000 66 D17 0.06769 0.02389 0.000001000.00000 67 D18 0.06289 0.03185 0.000001000.00000 68 D19 0.06044 0.00418 0.000001000.00000 69 D20 0.05549 0.01389 0.000001000.00000 70 D21 0.05068 0.02186 0.000001000.00000 71 D22 0.04824 -0.00582 0.000001000.00000 72 D23 0.04757 0.04336 0.000001000.00000 73 D24 0.04276 0.05133 0.000001000.00000 74 D25 0.04031 0.02365 0.000001000.00000 75 D26 -0.04768 0.00049 0.000001000.00000 76 D27 0.04915 -0.09577 0.000001000.00000 77 D28 -0.16902 0.05934 0.000001000.00000 78 D29 -0.15037 0.11938 0.000001000.00000 79 D30 -0.05355 0.02311 0.000001000.00000 80 D31 -0.27171 0.17823 0.000001000.00000 81 D32 0.05957 -0.10008 0.000001000.00000 82 D33 0.15639 -0.19635 0.000001000.00000 83 D34 -0.06177 -0.04123 0.000001000.00000 84 D35 0.00834 -0.02460 0.000001000.00000 85 D36 0.03527 -0.04015 0.000001000.00000 86 D37 0.01542 -0.02576 0.000001000.00000 87 D38 -0.00166 -0.02010 0.000001000.00000 88 D39 0.02527 -0.03565 0.000001000.00000 89 D40 0.00543 -0.02126 0.000001000.00000 90 D41 0.03390 0.00296 0.000001000.00000 91 D42 0.06082 -0.01259 0.000001000.00000 92 D43 0.04098 0.00180 0.000001000.00000 93 D44 -0.02276 0.02021 0.000001000.00000 94 D45 -0.22722 0.17989 0.000001000.00000 95 D46 -0.26232 0.14477 0.000001000.00000 96 D47 -0.06629 0.00928 0.000001000.00000 97 D48 -0.04837 0.05655 0.000001000.00000 RFO step: Lambda0=3.299226537D-06 Lambda=-2.65783621D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411536 RMS(Int)= 0.00001531 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64115 0.00029 0.00000 0.00038 0.00039 2.64153 R2 2.61030 0.00007 0.00000 0.00000 0.00000 2.61031 R3 2.08239 0.00000 0.00000 -0.00017 -0.00017 2.08222 R4 2.61006 0.00000 0.00000 0.00076 0.00076 2.61082 R5 2.08231 0.00001 0.00000 -0.00007 -0.00007 2.08224 R6 4.01258 0.00065 0.00000 -0.00768 -0.00768 4.00490 R7 2.07650 0.00003 0.00000 0.00010 0.00010 2.07660 R8 2.07984 0.00004 0.00000 0.00012 0.00012 2.07996 R9 2.61229 -0.00019 0.00000 0.00035 0.00035 2.61265 R10 2.07775 0.00005 0.00000 0.00011 0.00011 2.07787 R11 2.07886 0.00000 0.00000 0.00022 0.00022 2.07908 R12 4.00701 0.00040 0.00000 0.00158 0.00158 4.00859 R13 2.07823 0.00002 0.00000 -0.00043 -0.00043 2.07780 R14 2.07924 -0.00010 0.00000 -0.00013 -0.00013 2.07911 R15 2.08048 -0.00014 0.00000 -0.00057 -0.00056 2.07992 R16 2.07675 -0.00001 0.00000 -0.00015 -0.00015 2.07661 R17 4.43057 -0.00036 0.00000 -0.02405 -0.02405 4.40652 A1 2.11645 -0.00021 0.00000 -0.00089 -0.00089 2.11556 A2 2.06484 0.00016 0.00000 0.00088 0.00088 2.06572 A3 2.08803 0.00005 0.00000 0.00028 0.00028 2.08831 A4 2.11651 -0.00007 0.00000 -0.00049 -0.00050 2.11602 A5 2.06590 -0.00003 0.00000 -0.00028 -0.00028 2.06562 A6 2.08748 0.00009 0.00000 0.00046 0.00046 2.08794 A7 1.73408 0.00016 0.00000 0.00032 0.00031 1.73439 A8 2.09433 -0.00006 0.00000 -0.00061 -0.00061 2.09372 A9 2.11785 0.00001 0.00000 -0.00072 -0.00073 2.11712 A10 1.77373 -0.00001 0.00000 -0.00021 -0.00020 1.77352 A11 1.54606 -0.00009 0.00000 0.00373 0.00373 1.54979 A12 2.00291 0.00002 0.00000 -0.00013 -0.00014 2.00278 A13 1.91886 0.00001 0.00000 -0.00019 -0.00019 1.91867 A14 1.57339 0.00013 0.00000 0.00606 0.00607 1.57946 A15 1.57934 -0.00010 0.00000 -0.00006 -0.00006 1.57928 A16 2.09690 -0.00002 0.00000 -0.00057 -0.00058 2.09632 A17 2.09400 0.00000 0.00000 -0.00083 -0.00083 2.09317 A18 2.01277 0.00000 0.00000 -0.00104 -0.00104 2.01173 A19 1.91932 -0.00013 0.00000 0.00021 0.00019 1.91951 A20 2.09358 0.00005 0.00000 0.00161 0.00160 2.09518 A21 2.09499 -0.00002 0.00000 -0.00165 -0.00165 2.09334 A22 1.58785 0.00003 0.00000 -0.00297 -0.00296 1.58490 A23 1.57670 -0.00004 0.00000 -0.00372 -0.00372 1.57298 A24 2.00980 0.00003 0.00000 0.00298 0.00297 2.01277 A25 1.72375 0.00035 0.00000 0.00153 0.00153 1.72528 A26 2.11668 -0.00006 0.00000 -0.00022 -0.00022 2.11645 A27 2.09470 -0.00005 0.00000 0.00033 0.00033 2.09503 A28 1.56477 -0.00032 0.00000 -0.00595 -0.00595 1.55882 A29 1.77193 -0.00004 0.00000 0.00154 0.00154 1.77346 A30 2.00148 0.00010 0.00000 0.00094 0.00094 2.00242 A31 1.37031 0.00002 0.00000 0.00579 0.00579 1.37610 A32 1.38085 0.00030 0.00000 0.00805 0.00806 1.38891 D1 0.00132 -0.00009 0.00000 -0.00035 -0.00035 0.00097 D2 2.96775 -0.00011 0.00000 -0.00240 -0.00240 2.96535 D3 -2.96144 -0.00009 0.00000 -0.00209 -0.00209 -2.96353 D4 0.00499 -0.00011 0.00000 -0.00414 -0.00414 0.00085 D5 -1.05140 0.00006 0.00000 0.00295 0.00295 -1.04845 D6 0.60601 -0.00011 0.00000 -0.00321 -0.00321 0.60280 D7 -2.95058 -0.00011 0.00000 -0.00004 -0.00004 -2.95062 D8 1.90902 0.00007 0.00000 0.00477 0.00477 1.91380 D9 -2.71675 -0.00010 0.00000 -0.00139 -0.00139 -2.71814 D10 0.00984 -0.00010 0.00000 0.00178 0.00178 0.01162 D11 1.03971 -0.00005 0.00000 0.00255 0.00255 1.04226 D12 2.94782 0.00003 0.00000 0.00228 0.00228 2.95010 D13 -0.60213 -0.00005 0.00000 -0.00193 -0.00193 -0.60406 D14 -1.92459 -0.00001 0.00000 0.00470 0.00470 -1.91989 D15 -0.01649 0.00006 0.00000 0.00443 0.00443 -0.01205 D16 2.71675 -0.00001 0.00000 0.00022 0.00022 2.71697 D17 -0.87968 -0.00010 0.00000 -0.00750 -0.00750 -0.88718 D18 1.25580 -0.00006 0.00000 -0.00555 -0.00555 1.25025 D19 -3.01457 -0.00006 0.00000 -0.00652 -0.00652 -3.02109 D20 -3.03427 -0.00009 0.00000 -0.00689 -0.00689 -3.04116 D21 -0.89879 -0.00005 0.00000 -0.00494 -0.00494 -0.90374 D22 1.11402 -0.00005 0.00000 -0.00591 -0.00591 1.10811 D23 1.24180 -0.00009 0.00000 -0.00755 -0.00755 1.23425 D24 -2.90591 -0.00005 0.00000 -0.00560 -0.00560 -2.91150 D25 -0.89309 -0.00005 0.00000 -0.00657 -0.00657 -0.89966 D26 -0.03016 0.00010 0.00000 0.00830 0.00830 -0.02186 D27 1.77306 0.00008 0.00000 0.00552 0.00552 1.77857 D28 -1.82002 0.00025 0.00000 0.01367 0.01367 -1.80635 D29 -1.81651 -0.00007 0.00000 0.00108 0.00108 -1.81543 D30 -0.01330 -0.00009 0.00000 -0.00171 -0.00171 -0.01501 D31 2.67681 0.00008 0.00000 0.00644 0.00645 2.68326 D32 1.76224 -0.00002 0.00000 0.00768 0.00768 1.76991 D33 -2.71773 -0.00005 0.00000 0.00489 0.00489 -2.71284 D34 -0.02763 0.00012 0.00000 0.01305 0.01305 -0.01458 D35 0.93173 -0.00003 0.00000 -0.00683 -0.00683 0.92490 D36 -1.19105 0.00006 0.00000 -0.00569 -0.00568 -1.19674 D37 3.08253 0.00003 0.00000 -0.00546 -0.00546 3.07707 D38 -1.20654 -0.00006 0.00000 -0.00733 -0.00733 -1.21386 D39 2.95386 0.00003 0.00000 -0.00618 -0.00618 2.94768 D40 0.94425 -0.00001 0.00000 -0.00596 -0.00595 0.93830 D41 3.06666 -0.00009 0.00000 -0.01019 -0.01019 3.05647 D42 0.94387 -0.00001 0.00000 -0.00905 -0.00904 0.93483 D43 -1.06573 -0.00004 0.00000 -0.00882 -0.00882 -1.07455 D44 1.58150 -0.00018 0.00000 -0.00143 -0.00142 1.58008 D45 -1.99092 -0.00002 0.00000 0.00608 0.00610 -1.98482 D46 -2.14369 -0.00020 0.00000 0.00303 0.00303 -2.14065 D47 1.39224 -0.00017 0.00000 0.00014 0.00014 1.39238 D48 0.86493 0.00013 0.00000 -0.00407 -0.00408 0.86085 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.016841 0.001800 NO RMS Displacement 0.004114 0.001200 NO Predicted change in Energy=-1.167023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625350 0.671167 -0.219449 2 6 0 -0.770604 0.698107 -0.286837 3 6 0 -1.523492 -0.424763 -0.002039 4 6 0 -0.902889 -0.758624 1.996669 5 6 0 0.477877 -0.764538 2.066696 6 6 0 1.302896 -0.479708 0.133323 7 1 0 1.171095 1.625993 -0.287062 8 1 0 -1.270009 1.673087 -0.405725 9 1 0 -2.612737 -0.339796 0.115766 10 1 0 -1.164906 -1.433570 -0.257373 11 1 0 -1.468330 0.123640 2.329711 12 1 0 -1.457796 -1.708344 2.020228 13 1 0 1.013820 0.118894 2.442555 14 1 0 1.018887 -1.718025 2.159721 15 1 0 0.930453 -1.473730 -0.157588 16 1 0 2.378293 -0.438659 0.355589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397839 0.000000 3 C 2.421953 1.381589 0.000000 4 C 3.048114 2.711819 2.119303 0.000000 5 C 2.703601 3.039268 2.898377 1.382554 0.000000 6 C 1.381315 2.421401 2.830161 2.900920 2.121253 7 H 1.101863 2.152015 3.398182 3.899132 3.425692 8 H 2.151960 1.101874 2.151323 3.437949 3.887157 9 H 3.408757 2.152391 1.098887 2.576197 3.679461 10 H 2.763399 2.168038 1.100668 2.367469 2.923634 11 H 3.343875 2.768241 2.396007 1.099559 2.155402 12 H 3.875271 3.403790 2.396135 1.100202 2.154010 13 H 2.746304 3.311984 3.565047 2.154675 1.099525 14 H 3.394637 3.876289 3.579026 2.154127 1.100220 15 H 2.167371 2.761734 2.673270 2.917763 2.378070 16 H 2.152949 3.408885 3.918165 3.682619 2.577919 6 7 8 9 10 6 C 0.000000 7 H 2.151295 0.000000 8 H 3.397785 2.444440 0.000000 9 H 3.918171 4.282988 2.475191 0.000000 10 H 2.674423 3.849507 3.111972 1.852509 0.000000 11 H 3.587177 4.008881 3.150037 2.534954 3.034794 12 H 3.562496 4.832438 4.165884 2.614152 2.312737 13 H 2.403007 3.122001 3.967883 4.333158 3.800868 14 H 2.391731 4.146368 4.829100 4.389301 3.269895 15 H 1.100647 3.111745 3.847865 3.730245 2.098118 16 H 1.098893 2.476512 4.283594 4.997767 3.730929 11 12 13 14 15 11 H 0.000000 12 H 1.857971 0.000000 13 H 2.484718 3.102586 0.000000 14 H 3.099496 2.480627 1.858572 0.000000 15 H 3.806889 3.240626 3.050269 2.331828 0.000000 16 H 4.360028 4.370206 2.555011 2.596085 1.852286 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 1.266325 0.675085 -0.286166 2 6 0 1.238254 -0.722468 -0.289628 3 6 0 0.355975 -1.423376 0.509810 4 6 0 -1.472512 -0.662079 -0.244185 5 6 0 -1.436779 0.719920 -0.260194 6 6 0 0.413518 1.406189 0.517722 7 1 0 1.861517 1.188497 -1.058343 8 1 0 1.813120 -1.255458 -1.063952 9 1 0 0.222710 -2.504293 0.363485 10 1 0 0.071373 -1.054819 1.507124 11 1 0 -1.334783 -1.228278 -1.176644 12 1 0 -2.028258 -1.187703 0.546580 13 1 0 -1.256392 1.255057 -1.203616 14 1 0 -1.975477 1.292090 0.509812 15 1 0 0.114813 1.042841 1.512798 16 1 0 0.322691 2.492450 0.378609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3710006 3.8635384 2.4564596 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2099217450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000161 0.000168 0.008136 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111669665385 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176313 0.000186512 -0.000314182 2 6 -0.000003957 0.000034768 -0.000092145 3 6 -0.000038203 0.000070348 -0.000380679 4 6 0.000138004 0.000036111 0.000320092 5 6 -0.000097604 -0.000410126 0.000316317 6 6 0.000157568 0.000022329 -0.000129585 7 1 0.000004827 0.000014529 0.000002020 8 1 -0.000001241 0.000004478 0.000023103 9 1 -0.000040794 -0.000058530 -0.000026354 10 1 0.000067552 -0.000016389 -0.000016597 11 1 0.000061369 0.000098200 0.000028018 12 1 -0.000073436 0.000020188 -0.000019606 13 1 0.000008506 -0.000031613 0.000191832 14 1 0.000133654 0.000061020 -0.000275149 15 1 -0.000139972 -0.000052238 0.000386527 16 1 0.000000038 0.000020415 -0.000013614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410126 RMS 0.000151925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475915 RMS 0.000098526 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06833 0.00149 0.00871 0.01041 0.01401 Eigenvalues --- 0.01590 0.02119 0.02235 0.02638 0.03256 Eigenvalues --- 0.03308 0.03766 0.03959 0.04433 0.04812 Eigenvalues --- 0.04898 0.04985 0.05287 0.06206 0.06516 Eigenvalues --- 0.07311 0.07828 0.09136 0.09713 0.11146 Eigenvalues --- 0.13049 0.14944 0.17420 0.28541 0.31725 Eigenvalues --- 0.33093 0.33273 0.33511 0.33818 0.34071 Eigenvalues --- 0.34817 0.35422 0.35813 0.41690 0.49873 Eigenvalues --- 0.53924 0.608131000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R6 D45 D33 D31 1 0.52885 0.50169 0.19391 -0.19142 0.18776 D46 D13 R17 R9 D6 1 0.15543 0.15235 0.15222 -0.15158 -0.14452 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00901 0.08244 0.00026 -0.06833 2 R2 0.06094 -0.11939 0.00020 0.00149 3 R3 0.00159 0.00619 -0.00009 0.00871 4 R4 0.04823 -0.12601 0.00000 0.01041 5 R5 0.00171 0.00538 -0.00001 0.01401 6 R6 -0.12296 0.50169 -0.00002 0.01590 7 R7 0.00493 -0.00977 -0.00006 0.02119 8 R8 0.00596 -0.01779 -0.00003 0.02235 9 R9 0.06043 -0.15158 -0.00019 0.02638 10 R10 0.00497 -0.01515 -0.00008 0.03256 11 R11 0.00525 -0.01493 0.00002 0.03308 12 R12 -0.22041 0.52885 0.00004 0.03766 13 R13 0.00507 -0.00420 -0.00007 0.03959 14 R14 0.00888 0.00037 0.00011 0.04433 15 R15 0.00800 -0.00590 0.00003 0.04812 16 R16 0.00493 0.00408 -0.00011 0.04898 17 R17 0.36830 0.15222 -0.00009 0.04985 18 A1 -0.03303 0.05206 -0.00010 0.05287 19 A2 0.01849 -0.05151 0.00000 0.06206 20 A3 -0.00746 0.00424 0.00009 0.06516 21 A4 -0.04608 0.04764 0.00004 0.07311 22 A5 0.02479 -0.05024 -0.00001 0.07828 23 A6 -0.00064 0.00692 -0.00033 0.09136 24 A7 0.09754 -0.04094 0.00030 0.09713 25 A8 -0.02206 0.04077 -0.00021 0.11146 26 A9 -0.04114 0.03896 0.00003 0.13049 27 A10 0.00321 -0.05893 -0.00014 0.14944 28 A11 0.07923 -0.09349 0.00044 0.17420 29 A12 -0.00922 -0.00447 0.00007 0.28541 30 A13 0.08217 -0.03205 -0.00006 0.31725 31 A14 0.05658 -0.09268 0.00009 0.33093 32 A15 0.05512 -0.08583 -0.00003 0.33273 33 A16 -0.04457 0.05348 -0.00001 0.33511 34 A17 -0.03369 0.05898 -0.00005 0.33818 35 A18 -0.00417 -0.02723 0.00003 0.34071 36 A19 -0.10200 0.02624 -0.00010 0.34817 37 A20 -0.02393 0.03402 0.00003 0.35422 38 A21 -0.01735 0.04873 0.00001 0.35813 39 A22 0.14096 -0.10904 -0.00037 0.41690 40 A23 0.15725 -0.08504 -0.00018 0.49873 41 A24 -0.03971 -0.01578 0.00017 0.53924 42 A25 0.17347 -0.07006 0.00018 0.60813 43 A26 -0.06177 0.03570 0.000001000.00000 44 A27 -0.01404 0.01737 0.000001000.00000 45 A28 0.11761 -0.07564 0.000001000.00000 46 A29 -0.11714 0.01567 0.000001000.00000 47 A30 0.00382 -0.00103 0.000001000.00000 48 A31 -0.15207 0.09504 0.000001000.00000 49 A32 -0.11649 0.08969 0.000001000.00000 50 D1 -0.05799 0.02292 0.000001000.00000 51 D2 -0.19929 0.05117 0.000001000.00000 52 D3 0.08461 -0.00813 0.000001000.00000 53 D4 -0.05670 0.02012 0.000001000.00000 54 D5 0.05527 -0.01845 0.000001000.00000 55 D6 0.29013 -0.14452 0.000001000.00000 56 D7 0.08687 0.00286 0.000001000.00000 57 D8 -0.08660 0.00753 0.000001000.00000 58 D9 0.14826 -0.11854 0.000001000.00000 59 D10 -0.05500 0.02884 0.000001000.00000 60 D11 -0.09314 0.02392 0.000001000.00000 61 D12 -0.03234 -0.05964 0.000001000.00000 62 D13 -0.23937 0.15235 0.000001000.00000 63 D14 0.04749 0.00094 0.000001000.00000 64 D15 0.10829 -0.08263 0.000001000.00000 65 D16 -0.09874 0.12936 0.000001000.00000 66 D17 0.06548 0.01393 0.000001000.00000 67 D18 0.06130 0.02419 0.000001000.00000 68 D19 0.05865 -0.00545 0.000001000.00000 69 D20 0.05346 0.00433 0.000001000.00000 70 D21 0.04928 0.01459 0.000001000.00000 71 D22 0.04663 -0.01505 0.000001000.00000 72 D23 0.04547 0.03348 0.000001000.00000 73 D24 0.04129 0.04375 0.000001000.00000 74 D25 0.03864 0.01410 0.000001000.00000 75 D26 -0.04523 0.01104 0.000001000.00000 76 D27 0.05126 -0.09148 0.000001000.00000 77 D28 -0.16603 0.07613 0.000001000.00000 78 D29 -0.14975 0.12267 0.000001000.00000 79 D30 -0.05326 0.02015 0.000001000.00000 80 D31 -0.27055 0.18776 0.000001000.00000 81 D32 0.06240 -0.08890 0.000001000.00000 82 D33 0.15890 -0.19142 0.000001000.00000 83 D34 -0.05839 -0.02381 0.000001000.00000 84 D35 0.00620 -0.03405 0.000001000.00000 85 D36 0.03413 -0.05132 0.000001000.00000 86 D37 0.01393 -0.03483 0.000001000.00000 87 D38 -0.00434 -0.02974 0.000001000.00000 88 D39 0.02359 -0.04701 0.000001000.00000 89 D40 0.00339 -0.03052 0.000001000.00000 90 D41 0.03148 -0.01156 0.000001000.00000 91 D42 0.05941 -0.02882 0.000001000.00000 92 D43 0.03921 -0.01233 0.000001000.00000 93 D44 -0.02416 0.02265 0.000001000.00000 94 D45 -0.22810 0.19391 0.000001000.00000 95 D46 -0.26401 0.15543 0.000001000.00000 96 D47 -0.06787 0.01184 0.000001000.00000 97 D48 -0.04913 0.04672 0.000001000.00000 RFO step: Lambda0=1.021675122D-06 Lambda=-3.35444874D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01241384 RMS(Int)= 0.00010182 Iteration 2 RMS(Cart)= 0.00011189 RMS(Int)= 0.00003710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64153 -0.00011 0.00000 -0.00292 -0.00291 2.63862 R2 2.61031 0.00027 0.00000 0.00089 0.00089 2.61119 R3 2.08222 0.00001 0.00000 0.00021 0.00021 2.08243 R4 2.61082 -0.00001 0.00000 0.00098 0.00099 2.61181 R5 2.08224 0.00000 0.00000 -0.00008 -0.00008 2.08216 R6 4.00490 0.00048 0.00000 -0.00710 -0.00709 3.99781 R7 2.07660 0.00003 0.00000 0.00007 0.00007 2.07666 R8 2.07996 0.00004 0.00000 0.00034 0.00034 2.08030 R9 2.61265 0.00001 0.00000 0.00126 0.00125 2.61390 R10 2.07787 0.00006 0.00000 0.00038 0.00038 2.07825 R11 2.07908 0.00002 0.00000 0.00010 0.00010 2.07918 R12 4.00859 0.00030 0.00000 0.00207 0.00201 4.01060 R13 2.07780 0.00004 0.00000 0.00020 0.00020 2.07800 R14 2.07911 -0.00005 0.00000 -0.00070 -0.00069 2.07842 R15 2.07992 0.00001 0.00000 0.00050 0.00052 2.08044 R16 2.07661 0.00000 0.00000 -0.00017 -0.00017 2.07644 R17 4.40652 -0.00016 0.00000 -0.03074 -0.03073 4.37579 A1 2.11556 -0.00007 0.00000 0.00037 0.00035 2.11591 A2 2.06572 0.00004 0.00000 0.00037 0.00038 2.06610 A3 2.08831 0.00003 0.00000 -0.00081 -0.00080 2.08751 A4 2.11602 -0.00005 0.00000 -0.00139 -0.00141 2.11461 A5 2.06562 0.00002 0.00000 0.00181 0.00181 2.06743 A6 2.08794 0.00004 0.00000 -0.00065 -0.00064 2.08729 A7 1.73439 0.00019 0.00000 -0.00074 -0.00078 1.73361 A8 2.09372 -0.00004 0.00000 0.00090 0.00090 2.09463 A9 2.11712 0.00001 0.00000 -0.00149 -0.00149 2.11563 A10 1.77352 -0.00002 0.00000 0.00000 0.00004 1.77357 A11 1.54979 -0.00011 0.00000 0.00485 0.00484 1.55462 A12 2.00278 0.00001 0.00000 -0.00104 -0.00104 2.00173 A13 1.91867 0.00001 0.00000 0.00029 0.00014 1.91880 A14 1.57946 0.00006 0.00000 0.00916 0.00924 1.58870 A15 1.57928 -0.00007 0.00000 -0.00369 -0.00363 1.57565 A16 2.09632 -0.00003 0.00000 -0.00311 -0.00311 2.09321 A17 2.09317 0.00002 0.00000 0.00133 0.00133 2.09450 A18 2.01173 0.00001 0.00000 -0.00066 -0.00066 2.01107 A19 1.91951 -0.00015 0.00000 -0.00085 -0.00100 1.91850 A20 2.09518 -0.00004 0.00000 -0.00106 -0.00105 2.09413 A21 2.09334 0.00010 0.00000 0.00284 0.00288 2.09621 A22 1.58490 0.00012 0.00000 -0.00276 -0.00268 1.58221 A23 1.57298 0.00000 0.00000 0.00298 0.00300 1.57598 A24 2.01277 -0.00004 0.00000 -0.00163 -0.00164 2.01113 A25 1.72528 0.00028 0.00000 0.00762 0.00760 1.73288 A26 2.11645 -0.00001 0.00000 0.00204 0.00206 2.11851 A27 2.09503 -0.00003 0.00000 -0.00045 -0.00045 2.09458 A28 1.55882 -0.00022 0.00000 -0.01062 -0.01065 1.54817 A29 1.77346 -0.00003 0.00000 -0.00042 -0.00041 1.77305 A30 2.00242 0.00003 0.00000 -0.00047 -0.00048 2.00194 A31 1.37610 0.00001 0.00000 0.00497 0.00489 1.38099 A32 1.38891 0.00019 0.00000 0.01719 0.01722 1.40613 D1 0.00097 -0.00007 0.00000 0.00000 0.00000 0.00096 D2 2.96535 -0.00007 0.00000 -0.00159 -0.00162 2.96373 D3 -2.96353 -0.00005 0.00000 0.00049 0.00053 -2.96300 D4 0.00085 -0.00005 0.00000 -0.00109 -0.00109 -0.00024 D5 -1.04845 0.00006 0.00000 0.00690 0.00697 -1.04148 D6 0.60280 -0.00004 0.00000 -0.00056 -0.00053 0.60227 D7 -2.95062 -0.00008 0.00000 0.00251 0.00257 -2.94806 D8 1.91380 0.00004 0.00000 0.00651 0.00655 1.92034 D9 -2.71814 -0.00005 0.00000 -0.00094 -0.00096 -2.71909 D10 0.01162 -0.00010 0.00000 0.00212 0.00214 0.01377 D11 1.04226 -0.00006 0.00000 0.00361 0.00355 1.04580 D12 2.95010 0.00002 0.00000 0.00345 0.00342 2.95351 D13 -0.60406 -0.00004 0.00000 -0.00138 -0.00140 -0.60546 D14 -1.91989 -0.00005 0.00000 0.00497 0.00494 -1.91495 D15 -0.01205 0.00003 0.00000 0.00482 0.00481 -0.00724 D16 2.71697 -0.00004 0.00000 -0.00002 -0.00001 2.71696 D17 -0.88718 -0.00005 0.00000 -0.02410 -0.02411 -0.91129 D18 1.25025 -0.00005 0.00000 -0.02343 -0.02342 1.22683 D19 -3.02109 -0.00004 0.00000 -0.02402 -0.02402 -3.04512 D20 -3.04116 -0.00006 0.00000 -0.02481 -0.02482 -3.06598 D21 -0.90374 -0.00006 0.00000 -0.02414 -0.02413 -0.92787 D22 1.10811 -0.00005 0.00000 -0.02472 -0.02473 1.08338 D23 1.23425 -0.00005 0.00000 -0.02480 -0.02481 1.20944 D24 -2.91150 -0.00005 0.00000 -0.02413 -0.02412 -2.93562 D25 -0.89966 -0.00004 0.00000 -0.02471 -0.02472 -0.92438 D26 -0.02186 0.00005 0.00000 0.02887 0.02885 0.00700 D27 1.77857 0.00007 0.00000 0.02427 0.02426 1.80283 D28 -1.80635 0.00010 0.00000 0.02427 0.02432 -1.78203 D29 -1.81543 -0.00002 0.00000 0.01868 0.01869 -1.79675 D30 -0.01501 0.00000 0.00000 0.01408 0.01409 -0.00092 D31 2.68326 0.00003 0.00000 0.01409 0.01415 2.69741 D32 1.76991 -0.00003 0.00000 0.02508 0.02504 1.79496 D33 -2.71284 -0.00001 0.00000 0.02048 0.02045 -2.69240 D34 -0.01458 0.00003 0.00000 0.02049 0.02050 0.00593 D35 0.92490 -0.00010 0.00000 -0.02633 -0.02633 0.89857 D36 -1.19674 -0.00007 0.00000 -0.02716 -0.02713 -1.22387 D37 3.07707 -0.00005 0.00000 -0.02429 -0.02428 3.05279 D38 -1.21386 -0.00007 0.00000 -0.02375 -0.02376 -1.23762 D39 2.94768 -0.00004 0.00000 -0.02458 -0.02456 2.92312 D40 0.93830 -0.00002 0.00000 -0.02171 -0.02171 0.91659 D41 3.05647 -0.00003 0.00000 -0.02215 -0.02214 3.03433 D42 0.93483 0.00000 0.00000 -0.02298 -0.02294 0.91189 D43 -1.07455 0.00002 0.00000 -0.02011 -0.02009 -1.09464 D44 1.58008 -0.00017 0.00000 0.00614 0.00612 1.58621 D45 -1.98482 -0.00014 0.00000 0.00622 0.00625 -1.97857 D46 -2.14065 -0.00018 0.00000 0.00303 0.00313 -2.13752 D47 1.39238 -0.00012 0.00000 0.00015 0.00022 1.39260 D48 0.86085 0.00008 0.00000 -0.01599 -0.01604 0.84481 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.046060 0.001800 NO RMS Displacement 0.012413 0.001200 NO Predicted change in Energy=-1.654041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621319 0.675358 -0.221431 2 6 0 -0.773161 0.696232 -0.289569 3 6 0 -1.520134 -0.430460 -0.001771 4 6 0 -0.903679 -0.749329 1.996696 5 6 0 0.477546 -0.776830 2.065599 6 6 0 1.304147 -0.471888 0.134802 7 1 0 1.163479 1.632230 -0.290710 8 1 0 -1.278414 1.667993 -0.409712 9 1 0 -2.610318 -0.352760 0.112639 10 1 0 -1.155068 -1.437366 -0.256193 11 1 0 -1.452026 0.144096 2.329232 12 1 0 -1.475004 -1.689079 2.028639 13 1 0 1.025983 0.094520 2.451808 14 1 0 1.006822 -1.737539 2.146727 15 1 0 0.937766 -1.469581 -0.152248 16 1 0 2.378648 -0.424465 0.359679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396299 0.000000 3 C 2.420104 1.382112 0.000000 4 C 3.045560 2.708078 2.115552 0.000000 5 C 2.712937 3.046473 2.895637 1.383216 0.000000 6 C 1.381784 2.420703 2.827884 2.901399 2.122319 7 H 1.101972 2.150969 3.397051 3.895792 3.438934 8 H 2.151687 1.101832 2.151360 3.431424 3.897143 9 H 3.407654 2.153439 1.098922 2.572850 3.678151 10 H 2.760499 2.167765 1.100846 2.368987 2.914181 11 H 3.329697 2.761129 2.401734 1.099761 2.154265 12 H 3.879168 3.399468 2.389293 1.100256 2.155462 13 H 2.765382 3.333785 3.574684 2.154716 1.099632 14 H 3.402771 3.876482 3.565109 2.156173 1.099852 15 H 2.169259 2.763489 2.672768 2.920213 2.368660 16 H 2.153022 3.407548 3.915505 3.682259 2.578471 6 7 8 9 10 6 C 0.000000 7 H 2.151316 0.000000 8 H 3.397823 2.445053 0.000000 9 H 3.916340 4.283039 2.475936 0.000000 10 H 2.670723 3.846982 3.111596 1.852069 0.000000 11 H 3.576514 3.989926 3.139143 2.549862 3.045264 12 H 3.576570 4.834467 4.153810 2.597257 2.320814 13 H 2.401398 3.147200 3.996794 4.346776 3.799596 14 H 2.395437 4.161849 4.832735 4.374795 3.246212 15 H 1.100920 3.113093 3.849949 3.729123 2.095661 16 H 1.098805 2.475810 4.283041 4.995593 3.727253 11 12 13 14 15 11 H 0.000000 12 H 1.857799 0.000000 13 H 2.481534 3.100844 0.000000 14 H 3.101579 2.485107 1.857385 0.000000 15 H 3.804314 3.259741 3.038964 2.315568 0.000000 16 H 4.344705 4.385808 2.544809 2.607606 1.852155 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 1.264653 0.680781 -0.287561 2 6 0 1.244599 -0.715374 -0.286018 3 6 0 0.362781 -1.417009 0.514192 4 6 0 -1.462964 -0.673618 -0.253654 5 6 0 -1.447874 0.709511 -0.250109 6 6 0 0.405055 1.410557 0.511092 7 1 0 1.858859 1.195215 -1.059972 8 1 0 1.823062 -1.249574 -1.056761 9 1 0 0.236746 -2.499807 0.375293 10 1 0 0.075269 -1.044514 1.509404 11 1 0 -1.312900 -1.221632 -1.195267 12 1 0 -2.018343 -1.219813 0.523384 13 1 0 -1.285067 1.259736 -1.188159 14 1 0 -1.985868 1.265067 0.531937 15 1 0 0.103471 1.050956 1.506962 16 1 0 0.307273 2.495279 0.365527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772897 3.8596805 2.4552993 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2096952048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000222 0.000274 -0.003576 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111659330076 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001042574 0.000191842 0.000000545 2 6 -0.001012882 0.000076483 -0.000017277 3 6 -0.000163473 -0.000301398 0.000158307 4 6 0.000050463 -0.000062056 0.000013689 5 6 0.000037849 0.000401078 -0.000288527 6 6 -0.000058572 -0.000455951 0.000586550 7 1 0.000039503 -0.000025410 -0.000049395 8 1 0.000032610 0.000047389 -0.000095440 9 1 -0.000005615 0.000066396 0.000019795 10 1 0.000021080 -0.000000819 0.000011022 11 1 -0.000011215 -0.000002021 -0.000014551 12 1 0.000054369 -0.000047527 -0.000077502 13 1 -0.000016401 0.000024743 0.000058150 14 1 -0.000048663 -0.000184216 -0.000087373 15 1 -0.000028210 0.000238997 -0.000134669 16 1 0.000066585 0.000032469 -0.000083324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042574 RMS 0.000261274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048375 RMS 0.000126978 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.06806 0.00176 0.00870 0.01039 0.01375 Eigenvalues --- 0.01583 0.02104 0.02264 0.02549 0.03253 Eigenvalues --- 0.03310 0.03764 0.03934 0.04403 0.04812 Eigenvalues --- 0.04863 0.04977 0.05270 0.06202 0.06509 Eigenvalues --- 0.07303 0.07830 0.09042 0.09633 0.11120 Eigenvalues --- 0.13034 0.14921 0.17275 0.28534 0.31719 Eigenvalues --- 0.33096 0.33273 0.33511 0.33817 0.34070 Eigenvalues --- 0.34811 0.35421 0.35813 0.41692 0.49846 Eigenvalues --- 0.53915 0.608231000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D45 D31 1 0.52348 0.50995 -0.19291 0.18828 0.18499 R17 D13 R9 D46 D6 1 0.16097 0.15406 -0.15199 0.15080 -0.14257 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01108 0.08177 -0.00019 -0.06806 2 R2 0.06119 -0.12017 -0.00003 0.00176 3 R3 0.00152 0.00617 -0.00004 0.00870 4 R4 0.04833 -0.12596 -0.00002 0.01039 5 R5 0.00157 0.00551 0.00012 0.01375 6 R6 -0.12224 0.50995 0.00008 0.01583 7 R7 0.00488 -0.00996 0.00005 0.02104 8 R8 0.00600 -0.01812 0.00017 0.02264 9 R9 0.06107 -0.15199 0.00002 0.02549 10 R10 0.00500 -0.01539 -0.00011 0.03253 11 R11 0.00522 -0.01521 0.00004 0.03310 12 R12 -0.21965 0.52348 0.00013 0.03764 13 R13 0.00505 -0.00400 -0.00005 0.03934 14 R14 0.00875 0.00039 -0.00002 0.04403 15 R15 0.00795 -0.00555 0.00015 0.04812 16 R16 0.00482 0.00400 -0.00006 0.04863 17 R17 0.36714 0.16097 0.00005 0.04977 18 A1 -0.03314 0.05053 0.00005 0.05270 19 A2 0.01886 -0.05075 -0.00003 0.06202 20 A3 -0.00772 0.00478 0.00005 0.06509 21 A4 -0.04682 0.04878 0.00005 0.07303 22 A5 0.02557 -0.05075 -0.00011 0.07830 23 A6 -0.00089 0.00622 -0.00014 0.09042 24 A7 0.09862 -0.04224 0.00014 0.09633 25 A8 -0.02222 0.04147 0.00018 0.11120 26 A9 -0.04211 0.04082 0.00004 0.13034 27 A10 0.00273 -0.06041 -0.00010 0.14921 28 A11 0.08080 -0.09538 0.00013 0.17275 29 A12 -0.00977 -0.00430 -0.00021 0.28534 30 A13 0.08424 -0.03240 -0.00013 0.31719 31 A14 0.05854 -0.09569 -0.00024 0.33096 32 A15 0.05414 -0.08613 0.00002 0.33273 33 A16 -0.04624 0.05507 -0.00002 0.33511 34 A17 -0.03388 0.05998 0.00001 0.33817 35 A18 -0.00482 -0.02708 0.00009 0.34070 36 A19 -0.10446 0.02590 0.00010 0.34811 37 A20 -0.02393 0.03252 0.00005 0.35421 38 A21 -0.01675 0.05046 0.00008 0.35813 39 A22 0.14186 -0.10573 0.00081 0.41692 40 A23 0.16015 -0.08456 0.00018 0.49846 41 A24 -0.04072 -0.01771 0.00013 0.53915 42 A25 0.17831 -0.06941 0.00065 0.60823 43 A26 -0.06124 0.03299 0.000001000.00000 44 A27 -0.01396 0.01881 0.000001000.00000 45 A28 0.11550 -0.07226 0.000001000.00000 46 A29 -0.12005 0.01242 0.000001000.00000 47 A30 0.00362 -0.00054 0.000001000.00000 48 A31 -0.15282 0.09173 0.000001000.00000 49 A32 -0.11381 0.08454 0.000001000.00000 50 D1 -0.05659 0.02014 0.000001000.00000 51 D2 -0.19802 0.04768 0.000001000.00000 52 D3 0.08570 -0.00941 0.000001000.00000 53 D4 -0.05573 0.01813 0.000001000.00000 54 D5 0.05635 -0.02020 0.000001000.00000 55 D6 0.29217 -0.14257 0.000001000.00000 56 D7 0.08808 0.00410 0.000001000.00000 57 D8 -0.08506 0.00424 0.000001000.00000 58 D9 0.15077 -0.11813 0.000001000.00000 59 D10 -0.05333 0.02853 0.000001000.00000 60 D11 -0.09440 0.02317 0.000001000.00000 61 D12 -0.03341 -0.06288 0.000001000.00000 62 D13 -0.24271 0.15406 0.000001000.00000 63 D14 0.04602 0.00099 0.000001000.00000 64 D15 0.10701 -0.08505 0.000001000.00000 65 D16 -0.10229 0.13189 0.000001000.00000 66 D17 0.05863 0.01669 0.000001000.00000 67 D18 0.05520 0.02648 0.000001000.00000 68 D19 0.05238 -0.00383 0.000001000.00000 69 D20 0.04658 0.00726 0.000001000.00000 70 D21 0.04314 0.01704 0.000001000.00000 71 D22 0.04033 -0.01327 0.000001000.00000 72 D23 0.03865 0.03731 0.000001000.00000 73 D24 0.03521 0.04709 0.000001000.00000 74 D25 0.03240 0.01678 0.000001000.00000 75 D26 -0.03751 0.00658 0.000001000.00000 76 D27 0.05864 -0.09274 0.000001000.00000 77 D28 -0.16039 0.07039 0.000001000.00000 78 D29 -0.14490 0.12118 0.000001000.00000 79 D30 -0.04876 0.02186 0.000001000.00000 80 D31 -0.26779 0.18499 0.000001000.00000 81 D32 0.07025 -0.09359 0.000001000.00000 82 D33 0.16640 -0.19291 0.000001000.00000 83 D34 -0.05263 -0.02978 0.000001000.00000 84 D35 -0.00041 -0.03086 0.000001000.00000 85 D36 0.02804 -0.04636 0.000001000.00000 86 D37 0.00790 -0.03110 0.000001000.00000 87 D38 -0.01078 -0.02649 0.000001000.00000 88 D39 0.01767 -0.04200 0.000001000.00000 89 D40 -0.00247 -0.02674 0.000001000.00000 90 D41 0.02595 -0.00634 0.000001000.00000 91 D42 0.05440 -0.02184 0.000001000.00000 92 D43 0.03426 -0.00658 0.000001000.00000 93 D44 -0.02397 0.02132 0.000001000.00000 94 D45 -0.22933 0.18828 0.000001000.00000 95 D46 -0.26724 0.15080 0.000001000.00000 96 D47 -0.07038 0.00764 0.000001000.00000 97 D48 -0.05237 0.04952 0.000001000.00000 RFO step: Lambda0=5.516496336D-07 Lambda=-9.30740995D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201272 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63862 0.00105 0.00000 0.00292 0.00292 2.64155 R2 2.61119 0.00010 0.00000 -0.00005 -0.00005 2.61115 R3 2.08243 0.00000 0.00000 -0.00027 -0.00027 2.08216 R4 2.61181 0.00020 0.00000 -0.00034 -0.00034 2.61147 R5 2.08216 0.00004 0.00000 -0.00001 -0.00001 2.08215 R6 3.99781 -0.00011 0.00000 0.00499 0.00499 4.00281 R7 2.07666 0.00001 0.00000 -0.00007 -0.00007 2.07659 R8 2.08030 0.00001 0.00000 -0.00021 -0.00021 2.08009 R9 2.61390 -0.00002 0.00000 -0.00089 -0.00089 2.61301 R10 2.07825 0.00000 0.00000 -0.00027 -0.00027 2.07797 R11 2.07918 0.00001 0.00000 -0.00002 -0.00002 2.07916 R12 4.01060 -0.00018 0.00000 -0.00174 -0.00174 4.00886 R13 2.07800 0.00003 0.00000 -0.00021 -0.00021 2.07780 R14 2.07842 0.00014 0.00000 0.00079 0.00079 2.07921 R15 2.08044 -0.00014 0.00000 -0.00061 -0.00060 2.07983 R16 2.07644 0.00005 0.00000 0.00012 0.00012 2.07656 R17 4.37579 -0.00008 0.00000 0.00294 0.00294 4.37873 A1 2.11591 -0.00012 0.00000 -0.00082 -0.00082 2.11508 A2 2.06610 0.00009 0.00000 0.00023 0.00023 2.06633 A3 2.08751 0.00003 0.00000 0.00071 0.00071 2.08822 A4 2.11461 -0.00006 0.00000 0.00038 0.00038 2.11500 A5 2.06743 -0.00004 0.00000 -0.00137 -0.00136 2.06606 A6 2.08729 0.00010 0.00000 0.00107 0.00107 2.08836 A7 1.73361 -0.00005 0.00000 0.00022 0.00022 1.73382 A8 2.09463 -0.00003 0.00000 -0.00047 -0.00048 2.09415 A9 2.11563 0.00001 0.00000 0.00054 0.00054 2.11618 A10 1.77357 0.00008 0.00000 -0.00031 -0.00031 1.77326 A11 1.55462 -0.00005 0.00000 -0.00199 -0.00199 1.55264 A12 2.00173 0.00003 0.00000 0.00077 0.00077 2.00250 A13 1.91880 0.00012 0.00000 0.00012 0.00012 1.91893 A14 1.58870 -0.00003 0.00000 -0.00222 -0.00222 1.58647 A15 1.57565 -0.00009 0.00000 -0.00129 -0.00129 1.57436 A16 2.09321 0.00002 0.00000 0.00163 0.00163 2.09484 A17 2.09450 -0.00005 0.00000 -0.00052 -0.00052 2.09398 A18 2.01107 0.00003 0.00000 0.00033 0.00032 2.01139 A19 1.91850 0.00012 0.00000 0.00031 0.00030 1.91880 A20 2.09413 0.00006 0.00000 0.00143 0.00143 2.09555 A21 2.09621 -0.00015 0.00000 -0.00294 -0.00294 2.09327 A22 1.58221 -0.00001 0.00000 0.00112 0.00112 1.58334 A23 1.57598 -0.00003 0.00000 -0.00206 -0.00206 1.57392 A24 2.01113 0.00006 0.00000 0.00192 0.00192 2.01304 A25 1.73288 -0.00001 0.00000 0.00038 0.00038 1.73325 A26 2.11851 -0.00009 0.00000 -0.00278 -0.00279 2.11573 A27 2.09458 -0.00002 0.00000 -0.00006 -0.00006 2.09453 A28 1.54817 0.00007 0.00000 0.00362 0.00363 1.55180 A29 1.77305 0.00007 0.00000 0.00000 0.00000 1.77305 A30 2.00194 0.00006 0.00000 0.00127 0.00127 2.00320 A31 1.38099 -0.00003 0.00000 0.00105 0.00105 1.38204 A32 1.40613 -0.00003 0.00000 -0.00374 -0.00374 1.40239 D1 0.00096 0.00002 0.00000 0.00018 0.00018 0.00115 D2 2.96373 0.00001 0.00000 0.00085 0.00085 2.96457 D3 -2.96300 0.00003 0.00000 -0.00061 -0.00061 -2.96362 D4 -0.00024 0.00002 0.00000 0.00005 0.00005 -0.00019 D5 -1.04148 0.00006 0.00000 -0.00126 -0.00126 -1.04274 D6 0.60227 0.00011 0.00000 0.00270 0.00270 0.60497 D7 -2.94806 -0.00002 0.00000 -0.00149 -0.00149 -2.94954 D8 1.92034 0.00005 0.00000 -0.00050 -0.00050 1.91984 D9 -2.71909 0.00011 0.00000 0.00346 0.00346 -2.71563 D10 0.01377 -0.00002 0.00000 -0.00073 -0.00073 0.01304 D11 1.04580 -0.00011 0.00000 -0.00201 -0.00201 1.04380 D12 2.95351 -0.00006 0.00000 -0.00242 -0.00242 2.95109 D13 -0.60546 -0.00002 0.00000 0.00010 0.00010 -0.60536 D14 -1.91495 -0.00009 0.00000 -0.00243 -0.00243 -1.91739 D15 -0.00724 -0.00004 0.00000 -0.00284 -0.00284 -0.01009 D16 2.71696 0.00000 0.00000 -0.00032 -0.00032 2.71664 D17 -0.91129 -0.00004 0.00000 0.00380 0.00380 -0.90750 D18 1.22683 0.00000 0.00000 0.00462 0.00462 1.23145 D19 -3.04512 0.00003 0.00000 0.00489 0.00489 -3.04022 D20 -3.06598 -0.00002 0.00000 0.00433 0.00433 -3.06165 D21 -0.92787 0.00002 0.00000 0.00516 0.00516 -0.92271 D22 1.08338 0.00005 0.00000 0.00543 0.00543 1.08881 D23 1.20944 -0.00004 0.00000 0.00400 0.00400 1.21345 D24 -2.93562 0.00000 0.00000 0.00483 0.00483 -2.93079 D25 -0.92438 0.00002 0.00000 0.00510 0.00510 -0.91928 D26 0.00700 0.00001 0.00000 -0.00396 -0.00396 0.00304 D27 1.80283 0.00010 0.00000 -0.00163 -0.00162 1.80121 D28 -1.78203 0.00004 0.00000 -0.00011 -0.00011 -1.78214 D29 -1.79675 -0.00005 0.00000 -0.00207 -0.00207 -1.79882 D30 -0.00092 0.00005 0.00000 0.00027 0.00027 -0.00065 D31 2.69741 -0.00001 0.00000 0.00178 0.00178 2.69919 D32 1.79496 -0.00005 0.00000 -0.00576 -0.00576 1.78919 D33 -2.69240 0.00004 0.00000 -0.00343 -0.00342 -2.69582 D34 0.00593 -0.00002 0.00000 -0.00191 -0.00191 0.00402 D35 0.89857 0.00009 0.00000 0.00376 0.00376 0.90233 D36 -1.22387 0.00018 0.00000 0.00591 0.00591 -1.21796 D37 3.05279 0.00009 0.00000 0.00383 0.00383 3.05662 D38 -1.23762 0.00001 0.00000 0.00164 0.00164 -1.23598 D39 2.92312 0.00009 0.00000 0.00379 0.00379 2.92691 D40 0.91659 0.00001 0.00000 0.00171 0.00171 0.91830 D41 3.03433 -0.00005 0.00000 -0.00026 -0.00026 3.03408 D42 0.91189 0.00003 0.00000 0.00189 0.00190 0.91379 D43 -1.09464 -0.00006 0.00000 -0.00019 -0.00019 -1.09482 D44 1.58621 0.00009 0.00000 -0.00185 -0.00185 1.58436 D45 -1.97857 0.00004 0.00000 -0.00045 -0.00045 -1.97901 D46 -2.13752 -0.00007 0.00000 -0.00318 -0.00317 -2.14069 D47 1.39260 0.00007 0.00000 0.00104 0.00104 1.39364 D48 0.84481 0.00001 0.00000 0.00098 0.00098 0.84579 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.007351 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-4.377846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622438 0.675117 -0.221232 2 6 0 -0.773541 0.696202 -0.290321 3 6 0 -1.521233 -0.429720 -0.002248 4 6 0 -0.902758 -0.750605 1.998070 5 6 0 0.478067 -0.774704 2.066778 6 6 0 1.303856 -0.472563 0.136207 7 1 0 1.164982 1.631539 -0.291476 8 1 0 -1.277183 1.668579 -0.412170 9 1 0 -2.611130 -0.350434 0.113469 10 1 0 -1.157020 -1.437160 -0.255304 11 1 0 -1.454714 0.140658 2.329957 12 1 0 -1.471115 -1.692242 2.026897 13 1 0 1.025714 0.097163 2.452630 14 1 0 1.007155 -1.736119 2.146409 15 1 0 0.935822 -1.468353 -0.154088 16 1 0 2.378568 -0.426226 0.360607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397847 0.000000 3 C 2.421559 1.381931 0.000000 4 C 3.047000 2.710477 2.118195 0.000000 5 C 2.712529 3.047295 2.897772 1.382743 0.000000 6 C 1.381760 2.421470 2.828804 2.900515 2.121396 7 H 1.101831 2.152377 3.398263 3.897715 3.438490 8 H 2.152205 1.101825 2.151850 3.435390 3.898168 9 H 3.408774 2.152958 1.098886 2.574955 3.679478 10 H 2.762128 2.167838 1.100738 2.369325 2.916234 11 H 3.332982 2.763780 2.401861 1.099615 2.154714 12 H 3.878329 3.400114 2.390377 1.100245 2.154710 13 H 2.765176 3.334658 3.576447 2.155073 1.099523 14 H 3.401145 3.876173 3.565971 2.154301 1.100270 15 H 2.167299 2.761482 2.671878 2.920158 2.371273 16 H 2.153018 3.408716 3.916647 3.681523 2.577666 6 7 8 9 10 6 C 0.000000 7 H 2.151614 0.000000 8 H 3.398083 2.445426 0.000000 9 H 3.916956 4.283832 2.476313 0.000000 10 H 2.672011 3.848366 3.112019 1.852404 0.000000 11 H 3.577469 3.994676 3.144092 2.547800 3.043305 12 H 3.572504 4.834395 4.157135 2.600248 2.317793 13 H 2.401617 3.147033 3.997469 4.347257 3.801497 14 H 2.392805 4.160446 4.832856 4.375494 3.246730 15 H 1.100599 3.111386 3.847641 3.728565 2.095521 16 H 1.098867 2.476368 4.283680 4.996389 3.728501 11 12 13 14 15 11 H 0.000000 12 H 1.857858 0.000000 13 H 2.483841 3.101189 0.000000 14 H 3.101094 2.481538 1.858774 0.000000 15 H 3.804479 3.255790 3.042022 2.317126 0.000000 16 H 4.346694 4.381709 2.545724 2.604934 1.852689 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 1.260907 0.688682 -0.287319 2 6 0 1.249100 -0.709115 -0.286267 3 6 0 0.371457 -1.416597 0.513074 4 6 0 -1.461018 -0.680313 -0.252871 5 6 0 -1.451348 0.702396 -0.251343 6 6 0 0.396421 1.412097 0.511803 7 1 0 1.852681 1.207041 -1.058771 8 1 0 1.831958 -1.238297 -1.057150 9 1 0 0.250855 -2.499640 0.371572 10 1 0 0.080866 -1.046965 1.508339 11 1 0 -1.309201 -1.230581 -1.192717 12 1 0 -2.011351 -1.227065 0.527344 13 1 0 -1.291301 1.253192 -1.189404 14 1 0 -1.991090 1.254384 0.532610 15 1 0 0.100795 1.048461 1.507641 16 1 0 0.292674 2.496572 0.368074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3755067 3.8576250 2.4537964 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1939618783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000266 -0.000083 -0.002668 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655637442 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224253 -0.000088877 0.000011956 2 6 0.000238283 -0.000107925 0.000106830 3 6 0.000018591 0.000198721 -0.000229370 4 6 0.000014304 -0.000029478 0.000222587 5 6 -0.000050791 -0.000148194 -0.000100589 6 6 -0.000018143 0.000186899 -0.000117327 7 1 -0.000023439 0.000013918 0.000018055 8 1 -0.000007579 -0.000013542 -0.000021284 9 1 -0.000024349 0.000001427 -0.000008805 10 1 0.000039509 -0.000017453 0.000056483 11 1 0.000007645 0.000052235 -0.000003471 12 1 -0.000008084 -0.000019868 -0.000064906 13 1 -0.000003776 -0.000002479 0.000042032 14 1 0.000075305 0.000100049 -0.000000936 15 1 -0.000033747 -0.000103364 0.000120286 16 1 0.000000524 -0.000022068 -0.000031542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238283 RMS 0.000094111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283945 RMS 0.000045303 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.06911 -0.00120 0.00865 0.01040 0.01322 Eigenvalues --- 0.01613 0.02111 0.02301 0.02766 0.03204 Eigenvalues --- 0.03313 0.03778 0.03926 0.04399 0.04795 Eigenvalues --- 0.04847 0.04975 0.05268 0.06286 0.06503 Eigenvalues --- 0.07310 0.07813 0.09062 0.09616 0.11117 Eigenvalues --- 0.13033 0.14917 0.17213 0.28583 0.31728 Eigenvalues --- 0.33130 0.33273 0.33511 0.33817 0.34069 Eigenvalues --- 0.34809 0.35421 0.35812 0.41985 0.49840 Eigenvalues --- 0.53920 0.610911000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D33 D31 D45 1 0.52817 0.50798 -0.19875 0.18691 0.17883 R17 D13 R9 D46 D16 1 0.16836 0.15494 -0.15172 0.13647 0.13109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01014 0.07898 0.00012 -0.06911 2 R2 0.06119 -0.11973 -0.00005 -0.00120 3 R3 0.00147 0.00600 -0.00001 0.00865 4 R4 0.04834 -0.12805 0.00000 0.01040 5 R5 0.00158 0.00584 0.00002 0.01322 6 R6 -0.12134 0.52817 0.00001 0.01613 7 R7 0.00487 -0.00999 -0.00002 0.02111 8 R8 0.00595 -0.01850 0.00001 0.02301 9 R9 0.06073 -0.15172 -0.00012 0.02766 10 R10 0.00494 -0.01577 -0.00004 0.03204 11 R11 0.00522 -0.01532 0.00003 0.03313 12 R12 -0.22023 0.50798 -0.00002 0.03778 13 R13 0.00501 -0.00431 0.00001 0.03926 14 R14 0.00897 0.00092 0.00003 0.04399 15 R15 0.00774 -0.00419 0.00000 0.04795 16 R16 0.00486 0.00396 -0.00002 0.04847 17 R17 0.36732 0.16836 0.00000 0.04975 18 A1 -0.03340 0.04978 -0.00001 0.05268 19 A2 0.01898 -0.05098 0.00010 0.06286 20 A3 -0.00748 0.00578 0.00004 0.06503 21 A4 -0.04672 0.05074 -0.00003 0.07310 22 A5 0.02526 -0.05221 -0.00003 0.07813 23 A6 -0.00058 0.00598 0.00010 0.09062 24 A7 0.09862 -0.04293 -0.00002 0.09616 25 A8 -0.02216 0.04096 -0.00003 0.11117 26 A9 -0.04182 0.04252 -0.00002 0.13033 27 A10 0.00265 -0.06125 0.00002 0.14917 28 A11 0.08024 -0.10178 0.00001 0.17213 29 A12 -0.00945 -0.00278 0.00009 0.28583 30 A13 0.08389 -0.03142 0.00004 0.31728 31 A14 0.05799 -0.10213 0.00007 0.33130 32 A15 0.05391 -0.09032 -0.00001 0.33273 33 A16 -0.04565 0.05805 0.00000 0.33511 34 A17 -0.03365 0.05935 0.00000 0.33817 35 A18 -0.00445 -0.02608 0.00001 0.34069 36 A19 -0.10408 0.02440 0.00000 0.34809 37 A20 -0.02365 0.03355 0.00000 0.35421 38 A21 -0.01734 0.04546 0.00003 0.35812 39 A22 0.14195 -0.09738 -0.00024 0.41985 40 A23 0.15926 -0.08713 0.00001 0.49840 41 A24 -0.04010 -0.01535 -0.00001 0.53920 42 A25 0.17829 -0.06474 -0.00025 0.61091 43 A26 -0.06252 0.02697 0.000001000.00000 44 A27 -0.01409 0.01848 0.000001000.00000 45 A28 0.11664 -0.06095 0.000001000.00000 46 A29 -0.11978 0.00888 0.000001000.00000 47 A30 0.00384 0.00134 0.000001000.00000 48 A31 -0.15237 0.09250 0.000001000.00000 49 A32 -0.11459 0.07156 0.000001000.00000 50 D1 -0.05683 0.01791 0.000001000.00000 51 D2 -0.19794 0.04715 0.000001000.00000 52 D3 0.08527 -0.01201 0.000001000.00000 53 D4 -0.05584 0.01723 0.000001000.00000 54 D5 0.05619 -0.02394 0.000001000.00000 55 D6 0.29224 -0.13084 0.000001000.00000 56 D7 0.08766 0.00165 0.000001000.00000 57 D8 -0.08507 0.00078 0.000001000.00000 58 D9 0.15098 -0.10613 0.000001000.00000 59 D10 -0.05361 0.02636 0.000001000.00000 60 D11 -0.09459 0.01630 0.000001000.00000 61 D12 -0.03374 -0.07139 0.000001000.00000 62 D13 -0.24239 0.15494 0.000001000.00000 63 D14 0.04579 -0.00755 0.000001000.00000 64 D15 0.10664 -0.09524 0.000001000.00000 65 D16 -0.10201 0.13109 0.000001000.00000 66 D17 0.05984 0.02875 0.000001000.00000 67 D18 0.05649 0.03933 0.000001000.00000 68 D19 0.05372 0.01037 0.000001000.00000 69 D20 0.04779 0.02036 0.000001000.00000 70 D21 0.04444 0.03095 0.000001000.00000 71 D22 0.04167 0.00199 0.000001000.00000 72 D23 0.03976 0.05006 0.000001000.00000 73 D24 0.03641 0.06064 0.000001000.00000 74 D25 0.03364 0.03168 0.000001000.00000 75 D26 -0.03849 -0.00437 0.000001000.00000 76 D27 0.05803 -0.09369 0.000001000.00000 77 D28 -0.16039 0.06621 0.000001000.00000 78 D29 -0.14543 0.11633 0.000001000.00000 79 D30 -0.04890 0.02701 0.000001000.00000 80 D31 -0.26733 0.18691 0.000001000.00000 81 D32 0.06872 -0.10943 0.000001000.00000 82 D33 0.16524 -0.19875 0.000001000.00000 83 D34 -0.05318 -0.03884 0.000001000.00000 84 D35 0.00055 -0.02218 0.000001000.00000 85 D36 0.02911 -0.03353 0.000001000.00000 86 D37 0.00879 -0.02231 0.000001000.00000 87 D38 -0.01021 -0.02215 0.000001000.00000 88 D39 0.01834 -0.03350 0.000001000.00000 89 D40 -0.00197 -0.02227 0.000001000.00000 90 D41 0.02611 -0.00454 0.000001000.00000 91 D42 0.05467 -0.01589 0.000001000.00000 92 D43 0.03435 -0.00467 0.000001000.00000 93 D44 -0.02445 0.01514 0.000001000.00000 94 D45 -0.22932 0.17883 0.000001000.00000 95 D46 -0.26731 0.13647 0.000001000.00000 96 D47 -0.06976 0.00703 0.000001000.00000 97 D48 -0.05231 0.05112 0.000001000.00000 RFO step: Lambda0=2.054283490D-07 Lambda=-1.19825961D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07462385 RMS(Int)= 0.00399515 Iteration 2 RMS(Cart)= 0.00407314 RMS(Int)= 0.00125225 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00125223 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64155 -0.00028 0.00000 -0.02019 -0.01940 2.62215 R2 2.61115 -0.00008 0.00000 0.00245 0.00253 2.61368 R3 2.08216 0.00000 0.00000 0.00129 0.00129 2.08345 R4 2.61147 -0.00015 0.00000 -0.00574 -0.00500 2.60647 R5 2.08215 -0.00001 0.00000 0.00174 0.00174 2.08388 R6 4.00281 0.00012 0.00000 0.06965 0.06989 4.07270 R7 2.07659 0.00002 0.00000 0.00001 0.00001 2.07660 R8 2.08009 0.00002 0.00000 -0.00011 -0.00011 2.07998 R9 2.61301 0.00000 0.00000 0.00712 0.00630 2.61931 R10 2.07797 0.00004 0.00000 -0.00010 -0.00010 2.07788 R11 2.07916 0.00002 0.00000 -0.00108 -0.00108 2.07809 R12 4.00886 0.00003 0.00000 -0.08986 -0.09194 3.91692 R13 2.07780 0.00001 0.00000 0.00294 0.00294 2.08074 R14 2.07921 -0.00004 0.00000 -0.00271 -0.00276 2.07645 R15 2.07983 0.00007 0.00000 0.00963 0.00946 2.08929 R16 2.07656 -0.00001 0.00000 0.00080 0.00080 2.07736 R17 4.37873 -0.00005 0.00000 0.08278 0.08403 4.46276 A1 2.11508 0.00004 0.00000 0.00418 0.00323 2.11831 A2 2.06633 -0.00004 0.00000 -0.00326 -0.00299 2.06334 A3 2.08822 0.00000 0.00000 -0.00258 -0.00213 2.08609 A4 2.11500 0.00003 0.00000 0.00961 0.00942 2.12442 A5 2.06606 0.00000 0.00000 0.00431 0.00414 2.07020 A6 2.08836 -0.00002 0.00000 -0.01032 -0.01032 2.07804 A7 1.73382 0.00003 0.00000 -0.00002 -0.00116 1.73266 A8 2.09415 0.00000 0.00000 -0.00177 -0.00175 2.09240 A9 2.11618 -0.00001 0.00000 0.00879 0.00852 2.12470 A10 1.77326 0.00000 0.00000 0.00109 0.00248 1.77574 A11 1.55264 -0.00005 0.00000 -0.03489 -0.03532 1.51732 A12 2.00250 0.00001 0.00000 0.00633 0.00608 2.00858 A13 1.91893 -0.00006 0.00000 0.00651 0.00074 1.91966 A14 1.58647 0.00002 0.00000 -0.05153 -0.04881 1.53766 A15 1.57436 0.00000 0.00000 0.00623 0.00835 1.58271 A16 2.09484 -0.00002 0.00000 0.00686 0.00681 2.10165 A17 2.09398 0.00002 0.00000 -0.00308 -0.00286 2.09112 A18 2.01139 0.00001 0.00000 0.01319 0.01270 2.02409 A19 1.91880 -0.00003 0.00000 -0.00381 -0.00811 1.91070 A20 2.09555 -0.00004 0.00000 -0.01647 -0.01713 2.07843 A21 2.09327 0.00007 0.00000 0.01134 0.01245 2.10573 A22 1.58334 0.00003 0.00000 0.06264 0.06514 1.64847 A23 1.57392 0.00000 0.00000 0.00268 0.00308 1.57701 A24 2.01304 -0.00004 0.00000 -0.02178 -0.02327 1.98977 A25 1.73325 0.00002 0.00000 -0.00932 -0.00986 1.72339 A26 2.11573 0.00003 0.00000 0.01142 0.01154 2.12727 A27 2.09453 0.00000 0.00000 -0.00417 -0.00393 2.09060 A28 1.55180 -0.00004 0.00000 0.02903 0.02766 1.57946 A29 1.77305 0.00001 0.00000 -0.00057 -0.00003 1.77302 A30 2.00320 -0.00002 0.00000 -0.01409 -0.01408 1.98912 A31 1.38204 0.00002 0.00000 -0.04721 -0.04977 1.33228 A32 1.40239 0.00001 0.00000 -0.07693 -0.07678 1.32562 D1 0.00115 -0.00001 0.00000 -0.03404 -0.03440 -0.03325 D2 2.96457 0.00003 0.00000 -0.01210 -0.01314 2.95143 D3 -2.96362 -0.00003 0.00000 -0.02306 -0.02229 -2.98591 D4 -0.00019 0.00001 0.00000 -0.00112 -0.00104 -0.00123 D5 -1.04274 -0.00002 0.00000 -0.02508 -0.02287 -1.06561 D6 0.60497 -0.00005 0.00000 0.00605 0.00640 0.61138 D7 -2.94954 -0.00004 0.00000 -0.01658 -0.01486 -2.96440 D8 1.91984 0.00000 0.00000 -0.03625 -0.03521 1.88463 D9 -2.71563 -0.00003 0.00000 -0.00512 -0.00594 -2.72157 D10 0.01304 -0.00002 0.00000 -0.02775 -0.02720 -0.01416 D11 1.04380 0.00002 0.00000 -0.02790 -0.02992 1.01388 D12 2.95109 0.00003 0.00000 -0.02725 -0.02834 2.92275 D13 -0.60536 0.00006 0.00000 0.01172 0.01112 -0.59424 D14 -1.91739 -0.00002 0.00000 -0.05162 -0.05273 -1.97011 D15 -0.01009 -0.00001 0.00000 -0.05097 -0.05115 -0.06124 D16 2.71664 0.00002 0.00000 -0.01200 -0.01169 2.70495 D17 -0.90750 0.00002 0.00000 0.14725 0.14706 -0.76044 D18 1.23145 0.00000 0.00000 0.13367 0.13393 1.36538 D19 -3.04022 0.00001 0.00000 0.14640 0.14637 -2.89386 D20 -3.06165 0.00001 0.00000 0.14879 0.14852 -2.91313 D21 -0.92271 -0.00001 0.00000 0.13521 0.13539 -0.78731 D22 1.08881 0.00000 0.00000 0.14794 0.14783 1.23664 D23 1.21345 0.00001 0.00000 0.14984 0.14962 1.36307 D24 -2.93079 -0.00001 0.00000 0.13626 0.13650 -2.79430 D25 -0.91928 0.00000 0.00000 0.14899 0.14893 -0.77034 D26 0.00304 -0.00001 0.00000 -0.16476 -0.16484 -0.16180 D27 1.80121 -0.00001 0.00000 -0.09667 -0.09705 1.70415 D28 -1.78214 -0.00002 0.00000 -0.17122 -0.16941 -1.95155 D29 -1.79882 0.00002 0.00000 -0.10764 -0.10732 -1.90613 D30 -0.00065 0.00002 0.00000 -0.03955 -0.03953 -0.04018 D31 2.69919 0.00000 0.00000 -0.11409 -0.11188 2.58731 D32 1.78919 -0.00003 0.00000 -0.15411 -0.15527 1.63392 D33 -2.69582 -0.00003 0.00000 -0.08601 -0.08749 -2.78331 D34 0.00402 -0.00005 0.00000 -0.16056 -0.15984 -0.15582 D35 0.90233 -0.00004 0.00000 0.13547 0.13529 1.03762 D36 -1.21796 -0.00006 0.00000 0.11936 0.11938 -1.09858 D37 3.05662 -0.00003 0.00000 0.12751 0.12763 -3.09894 D38 -1.23598 0.00000 0.00000 0.12694 0.12678 -1.10920 D39 2.92691 -0.00003 0.00000 0.11083 0.11088 3.03779 D40 0.91830 0.00000 0.00000 0.11898 0.11913 1.03743 D41 3.03408 0.00004 0.00000 0.14809 0.14825 -3.10085 D42 0.91379 0.00001 0.00000 0.13197 0.13235 1.04613 D43 -1.09482 0.00004 0.00000 0.14012 0.14060 -0.95423 D44 1.58436 -0.00004 0.00000 -0.04020 -0.04173 1.54263 D45 -1.97901 -0.00005 0.00000 -0.11058 -0.10973 -2.08874 D46 -2.14069 0.00000 0.00000 -0.04693 -0.04363 -2.18433 D47 1.39364 -0.00002 0.00000 -0.02723 -0.02534 1.36830 D48 0.84579 0.00003 0.00000 0.09381 0.09127 0.93706 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.238994 0.001800 NO RMS Displacement 0.074802 0.001200 NO Predicted change in Energy=-3.678128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627322 0.648611 -0.220578 2 6 0 -0.757298 0.714864 -0.282409 3 6 0 -1.548457 -0.383165 -0.016284 4 6 0 -0.883149 -0.813044 1.988052 5 6 0 0.497694 -0.716481 2.059880 6 6 0 1.276639 -0.515124 0.149655 7 1 0 1.198134 1.588840 -0.295943 8 1 0 -1.233920 1.701946 -0.403010 9 1 0 -2.630201 -0.256193 0.129553 10 1 0 -1.229481 -1.403641 -0.277772 11 1 0 -1.517936 0.014188 2.337013 12 1 0 -1.360658 -1.802840 1.948357 13 1 0 0.950344 0.214405 2.435297 14 1 0 1.113988 -1.611210 2.224283 15 1 0 0.887991 -1.513222 -0.124426 16 1 0 2.356894 -0.496801 0.352517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387583 0.000000 3 C 2.416674 1.379283 0.000000 4 C 3.048936 2.739587 2.155179 0.000000 5 C 2.660972 3.018290 2.933989 1.386078 0.000000 6 C 1.383099 2.415874 2.833040 2.851867 2.072742 7 H 1.102513 2.141899 3.392753 3.913747 3.369721 8 H 2.146397 1.102744 2.143869 3.487893 3.861749 9 H 3.398930 2.149518 1.098891 2.610803 3.704289 10 H 2.768163 2.170493 1.100678 2.367004 2.986627 11 H 3.397925 2.816183 2.386803 1.099564 2.161815 12 H 3.829616 3.417484 2.431165 1.099675 2.155478 13 H 2.710452 3.248450 3.551245 2.148808 1.101080 14 H 3.364667 3.898184 3.690102 2.163661 1.098812 15 H 2.179614 2.774221 2.687936 2.844248 2.357609 16 H 2.152168 3.401391 3.924372 3.643194 2.533767 6 7 8 9 10 6 C 0.000000 7 H 2.152065 0.000000 8 H 3.394663 2.437036 0.000000 9 H 3.915462 4.270988 2.463236 0.000000 10 H 2.693101 3.853386 3.108113 1.855954 0.000000 11 H 3.588085 4.097440 3.230622 2.486588 2.988402 12 H 3.442220 4.804975 4.222382 2.704053 2.265440 13 H 2.421330 3.067595 3.878115 4.284649 3.838027 14 H 2.352008 4.074180 4.836564 4.499213 3.434416 15 H 1.105607 3.122241 3.862307 3.744636 2.125844 16 H 1.099292 2.472473 4.277763 4.997872 3.752561 11 12 13 14 15 11 H 0.000000 12 H 1.864774 0.000000 13 H 2.478337 3.105981 0.000000 14 H 3.095425 2.497345 1.845041 0.000000 15 H 3.765653 3.071926 3.088812 2.361591 0.000000 16 H 4.383337 4.251192 2.611928 2.508033 1.848854 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 1.084855 0.927504 -0.261021 2 6 0 1.366193 -0.430565 -0.304416 3 6 0 0.683066 -1.338029 0.478060 4 6 0 -1.323370 -0.941429 -0.201437 5 6 0 -1.528069 0.425771 -0.301799 6 6 0 0.077176 1.428702 0.542936 7 1 0 1.556245 1.581851 -1.012789 8 1 0 2.047418 -0.804020 -1.087045 9 1 0 0.778254 -2.414367 0.278069 10 1 0 0.328780 -1.080600 1.487864 11 1 0 -1.098721 -1.537927 -1.097409 12 1 0 -1.736630 -1.494750 0.654330 13 1 0 -1.424907 0.911721 -1.284443 14 1 0 -2.217920 0.940513 0.381234 15 1 0 -0.155313 0.988956 1.530326 16 1 0 -0.236314 2.476897 0.435916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3849107 3.8778114 2.4645995 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3105450573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994973 -0.003908 0.000778 -0.100064 Ang= -11.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112370964262 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006774567 0.002763016 -0.000969846 2 6 -0.007696404 0.002923379 -0.002792292 3 6 -0.000625831 -0.004664901 0.005415586 4 6 -0.000283432 0.000905963 -0.004614717 5 6 -0.000307973 0.001573122 0.001242352 6 6 0.000814857 -0.005167306 0.003340492 7 1 0.000594319 -0.000332041 -0.000326296 8 1 0.000343649 0.000451781 0.000380397 9 1 0.000093795 -0.000605752 -0.000598815 10 1 -0.000108493 0.000657600 -0.000802647 11 1 0.000554051 -0.000696439 0.000288940 12 1 -0.000342709 0.000551768 0.001321044 13 1 0.000078033 0.000474694 -0.000403428 14 1 -0.000451346 -0.002452860 -0.000818225 15 1 0.000052739 0.003167974 -0.000435781 16 1 0.000510179 0.000450002 -0.000226765 ------------------------------------------------------------------- Cartesian Forces: Max 0.007696404 RMS 0.002372988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008150730 RMS 0.001163524 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06890 0.00179 0.00867 0.01045 0.01351 Eigenvalues --- 0.01610 0.02107 0.02300 0.02797 0.03201 Eigenvalues --- 0.03314 0.03783 0.03929 0.04393 0.04805 Eigenvalues --- 0.04847 0.04972 0.05271 0.06299 0.06503 Eigenvalues --- 0.07332 0.07816 0.09090 0.09558 0.11133 Eigenvalues --- 0.13037 0.14941 0.17183 0.28619 0.31709 Eigenvalues --- 0.33133 0.33274 0.33511 0.33818 0.34069 Eigenvalues --- 0.34808 0.35422 0.35813 0.42090 0.49891 Eigenvalues --- 0.53949 0.612691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D31 D33 D45 1 0.52135 0.51332 0.19582 -0.19206 0.18753 R17 D13 R9 D46 D16 1 0.16025 0.15651 -0.15120 0.14048 0.13529 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00317 0.08039 -0.00269 -0.06890 2 R2 0.06281 -0.11631 0.00129 0.00179 3 R3 0.00272 0.00584 0.00012 0.00867 4 R4 0.04730 -0.13123 0.00054 0.01045 5 R5 0.00292 0.00571 -0.00095 0.01351 6 R6 -0.13059 0.52135 0.00008 0.01610 7 R7 0.00552 -0.00996 0.00023 0.02107 8 R8 0.00637 -0.01855 0.00018 0.02300 9 R9 0.06077 -0.15120 0.00179 0.02797 10 R10 0.00555 -0.01582 -0.00004 0.03201 11 R11 0.00559 -0.01523 -0.00028 0.03314 12 R12 -0.23985 0.51332 0.00054 0.03783 13 R13 0.00616 -0.00450 -0.00049 0.03929 14 R14 0.00862 0.00175 -0.00021 0.04393 15 R15 0.01191 -0.00415 -0.00058 0.04805 16 R16 0.00564 0.00382 -0.00015 0.04847 17 R17 0.33502 0.16025 -0.00008 0.04972 18 A1 -0.03005 0.05390 0.00039 0.05271 19 A2 0.01412 -0.05320 -0.00155 0.06299 20 A3 -0.00888 0.00444 -0.00013 0.06503 21 A4 -0.04256 0.04655 0.00102 0.07332 22 A5 0.02398 -0.05091 -0.00038 0.07816 23 A6 -0.00097 0.00785 -0.00127 0.09090 24 A7 0.08647 -0.04472 0.00138 0.09558 25 A8 -0.01953 0.04187 0.00056 0.11133 26 A9 -0.03545 0.03709 0.00019 0.13037 27 A10 0.00798 -0.06195 -0.00132 0.14941 28 A11 0.07296 -0.09644 0.00171 0.17183 29 A12 -0.00647 -0.00684 -0.00283 0.28619 30 A13 0.06880 -0.03088 -0.00138 0.31709 31 A14 0.05365 -0.09502 -0.00172 0.33133 32 A15 0.05632 -0.09305 0.00042 0.33274 33 A16 -0.03932 0.05215 -0.00024 0.33511 34 A17 -0.02997 0.05989 0.00002 0.33818 35 A18 0.00101 -0.03214 0.00040 0.34069 36 A19 -0.08974 0.02397 0.00009 0.34808 37 A20 -0.02868 0.03895 -0.00021 0.35422 38 A21 -0.01635 0.04340 -0.00055 0.35813 39 A22 0.14292 -0.10536 0.00588 0.42090 40 A23 0.14652 -0.08527 -0.00025 0.49891 41 A24 -0.04875 -0.00581 0.00117 0.53949 42 A25 0.15274 -0.06171 0.00741 0.61269 43 A26 -0.05847 0.02943 0.000001000.00000 44 A27 -0.01663 0.01707 0.000001000.00000 45 A28 0.11436 -0.06390 0.000001000.00000 46 A29 -0.09661 0.00825 0.000001000.00000 47 A30 0.00104 0.00282 0.000001000.00000 48 A31 -0.14685 0.09438 0.000001000.00000 49 A32 -0.11829 0.07713 0.000001000.00000 50 D1 -0.07272 0.02184 0.000001000.00000 51 D2 -0.21726 0.04806 0.000001000.00000 52 D3 0.07814 -0.00938 0.000001000.00000 53 D4 -0.06639 0.01684 0.000001000.00000 54 D5 0.05961 -0.02107 0.000001000.00000 55 D6 0.28177 -0.13075 0.000001000.00000 56 D7 0.08176 0.00341 0.000001000.00000 57 D8 -0.09079 0.00454 0.000001000.00000 58 D9 0.13137 -0.10514 0.000001000.00000 59 D10 -0.06864 0.02902 0.000001000.00000 60 D11 -0.08360 0.02067 0.000001000.00000 61 D12 -0.02360 -0.06857 0.000001000.00000 62 D13 -0.21789 0.15651 0.000001000.00000 63 D14 0.05942 -0.00056 0.000001000.00000 64 D15 0.11941 -0.08980 0.000001000.00000 65 D16 -0.07488 0.13529 0.000001000.00000 66 D17 0.09360 0.01856 0.000001000.00000 67 D18 0.08582 0.03042 0.000001000.00000 68 D19 0.08492 0.00142 0.000001000.00000 69 D20 0.08112 0.01011 0.000001000.00000 70 D21 0.07334 0.02196 0.000001000.00000 71 D22 0.07245 -0.00703 0.000001000.00000 72 D23 0.07251 0.03916 0.000001000.00000 73 D24 0.06473 0.05101 0.000001000.00000 74 D25 0.06384 0.02202 0.000001000.00000 75 D26 -0.07526 0.01128 0.000001000.00000 76 D27 0.02823 -0.08448 0.000001000.00000 77 D28 -0.19070 0.08110 0.000001000.00000 78 D29 -0.16926 0.12600 0.000001000.00000 79 D30 -0.06577 0.03025 0.000001000.00000 80 D31 -0.28470 0.19582 0.000001000.00000 81 D32 0.02664 -0.09631 0.000001000.00000 82 D33 0.13013 -0.19206 0.000001000.00000 83 D34 -0.08880 -0.02649 0.000001000.00000 84 D35 0.02963 -0.02789 0.000001000.00000 85 D36 0.05119 -0.03919 0.000001000.00000 86 D37 0.03387 -0.02828 0.000001000.00000 87 D38 0.02288 -0.02905 0.000001000.00000 88 D39 0.04444 -0.04035 0.000001000.00000 89 D40 0.02712 -0.02944 0.000001000.00000 90 D41 0.05297 -0.01133 0.000001000.00000 91 D42 0.07453 -0.02263 0.000001000.00000 92 D43 0.05721 -0.01171 0.000001000.00000 93 D44 -0.02026 0.01830 0.000001000.00000 94 D45 -0.22385 0.18753 0.000001000.00000 95 D46 -0.24653 0.14048 0.000001000.00000 96 D47 -0.05418 0.01066 0.000001000.00000 97 D48 -0.04051 0.05563 0.000001000.00000 RFO step: Lambda0=1.050579303D-04 Lambda=-1.13980351D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04603329 RMS(Int)= 0.00156054 Iteration 2 RMS(Cart)= 0.00153522 RMS(Int)= 0.00045053 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00045053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62215 0.00815 0.00000 0.01982 0.02010 2.64226 R2 2.61368 0.00267 0.00000 -0.00242 -0.00237 2.61130 R3 2.08345 0.00005 0.00000 -0.00150 -0.00150 2.08195 R4 2.60647 0.00374 0.00000 0.00259 0.00284 2.60930 R5 2.08388 0.00021 0.00000 -0.00148 -0.00148 2.08241 R6 4.07270 -0.00227 0.00000 -0.04568 -0.04559 4.02711 R7 2.07660 -0.00024 0.00000 -0.00015 -0.00015 2.07646 R8 2.07998 -0.00045 0.00000 -0.00038 -0.00038 2.07960 R9 2.61931 -0.00004 0.00000 -0.00656 -0.00685 2.61246 R10 2.07788 -0.00075 0.00000 -0.00051 -0.00051 2.07736 R11 2.07809 -0.00040 0.00000 0.00059 0.00059 2.07868 R12 3.91692 -0.00032 0.00000 0.07229 0.07158 3.98850 R13 2.08074 0.00030 0.00000 -0.00216 -0.00216 2.07858 R14 2.07645 0.00143 0.00000 0.00365 0.00363 2.08008 R15 2.08929 -0.00224 0.00000 -0.00903 -0.00905 2.08025 R16 2.07736 0.00047 0.00000 -0.00033 -0.00033 2.07703 R17 4.46276 -0.00028 0.00000 -0.04527 -0.04487 4.41789 A1 2.11831 -0.00134 0.00000 -0.00354 -0.00380 2.11451 A2 2.06334 0.00120 0.00000 0.00313 0.00316 2.06650 A3 2.08609 0.00009 0.00000 0.00243 0.00253 2.08861 A4 2.12442 -0.00093 0.00000 -0.00713 -0.00718 2.11724 A5 2.07020 -0.00009 0.00000 -0.00535 -0.00542 2.06478 A6 2.07804 0.00092 0.00000 0.01054 0.01052 2.08856 A7 1.73266 0.00010 0.00000 0.00444 0.00403 1.73669 A8 2.09240 -0.00031 0.00000 0.00092 0.00090 2.09331 A9 2.12470 0.00017 0.00000 -0.00590 -0.00608 2.11863 A10 1.77574 0.00050 0.00000 -0.00223 -0.00173 1.77400 A11 1.51732 0.00019 0.00000 0.02257 0.02244 1.53976 A12 2.00858 -0.00013 0.00000 -0.00404 -0.00415 2.00443 A13 1.91966 0.00153 0.00000 0.00295 0.00087 1.92053 A14 1.53766 -0.00020 0.00000 0.02921 0.03012 1.56778 A15 1.58271 -0.00038 0.00000 -0.00568 -0.00488 1.57783 A16 2.10165 0.00024 0.00000 -0.00270 -0.00280 2.09885 A17 2.09112 -0.00048 0.00000 0.00195 0.00203 2.09315 A18 2.02409 -0.00016 0.00000 -0.00998 -0.01016 2.01393 A19 1.91070 0.00048 0.00000 0.00727 0.00574 1.91644 A20 2.07843 0.00059 0.00000 0.01463 0.01432 2.09275 A21 2.10573 -0.00134 0.00000 -0.01169 -0.01139 2.09434 A22 1.64847 -0.00043 0.00000 -0.04855 -0.04756 1.60092 A23 1.57701 0.00001 0.00000 -0.00737 -0.00717 1.56984 A24 1.98977 0.00074 0.00000 0.02107 0.02019 2.00996 A25 1.72339 0.00028 0.00000 0.00325 0.00298 1.72637 A26 2.12727 -0.00089 0.00000 -0.01279 -0.01280 2.11447 A27 2.09060 -0.00012 0.00000 0.00334 0.00342 2.09401 A28 1.57946 0.00008 0.00000 -0.01628 -0.01678 1.56267 A29 1.77302 0.00045 0.00000 0.00322 0.00347 1.77648 A30 1.98912 0.00067 0.00000 0.01307 0.01315 2.00227 A31 1.33228 -0.00063 0.00000 0.03422 0.03339 1.36567 A32 1.32562 0.00057 0.00000 0.04643 0.04659 1.37221 D1 -0.03325 0.00024 0.00000 0.02624 0.02612 -0.00713 D2 2.95143 -0.00047 0.00000 0.01284 0.01251 2.96394 D3 -2.98591 0.00057 0.00000 0.01377 0.01404 -2.97187 D4 -0.00123 -0.00014 0.00000 0.00037 0.00043 -0.00080 D5 -1.06561 0.00079 0.00000 0.01049 0.01128 -1.05433 D6 0.61138 0.00088 0.00000 -0.00976 -0.00961 0.60177 D7 -2.96440 0.00011 0.00000 0.00327 0.00388 -2.96052 D8 1.88463 0.00057 0.00000 0.02319 0.02357 1.90820 D9 -2.72157 0.00066 0.00000 0.00294 0.00268 -2.71889 D10 -0.01416 -0.00011 0.00000 0.01597 0.01617 0.00201 D11 1.01388 -0.00079 0.00000 0.01949 0.01876 1.03264 D12 2.92275 -0.00023 0.00000 0.02009 0.01969 2.94244 D13 -0.59424 -0.00111 0.00000 -0.00906 -0.00927 -0.60351 D14 -1.97011 0.00001 0.00000 0.03434 0.03397 -1.93614 D15 -0.06124 0.00057 0.00000 0.03495 0.03490 -0.02634 D16 2.70495 -0.00031 0.00000 0.00580 0.00594 2.71089 D17 -0.76044 -0.00086 0.00000 -0.08935 -0.08946 -0.84990 D18 1.36538 -0.00040 0.00000 -0.07981 -0.07972 1.28566 D19 -2.89386 -0.00055 0.00000 -0.08971 -0.08975 -2.98361 D20 -2.91313 -0.00073 0.00000 -0.09117 -0.09129 -3.00442 D21 -0.78731 -0.00027 0.00000 -0.08164 -0.08155 -0.86886 D22 1.23664 -0.00042 0.00000 -0.09154 -0.09158 1.14506 D23 1.36307 -0.00066 0.00000 -0.09157 -0.09165 1.27142 D24 -2.79430 -0.00020 0.00000 -0.08204 -0.08190 -2.87620 D25 -0.77034 -0.00035 0.00000 -0.09193 -0.09194 -0.86228 D26 -0.16180 0.00028 0.00000 0.09846 0.09838 -0.06342 D27 1.70415 0.00039 0.00000 0.04994 0.04975 1.75390 D28 -1.95155 0.00060 0.00000 0.10855 0.10913 -1.84242 D29 -1.90613 -0.00059 0.00000 0.06122 0.06134 -1.84480 D30 -0.04018 -0.00048 0.00000 0.01270 0.01271 -0.02747 D31 2.58731 -0.00027 0.00000 0.07131 0.07209 2.65939 D32 1.63392 0.00059 0.00000 0.09427 0.09385 1.72777 D33 -2.78331 0.00069 0.00000 0.04575 0.04522 -2.73809 D34 -0.15582 0.00091 0.00000 0.10437 0.10459 -0.05123 D35 1.03762 0.00053 0.00000 -0.07810 -0.07809 0.95953 D36 -1.09858 0.00139 0.00000 -0.06238 -0.06230 -1.16088 D37 -3.09894 0.00064 0.00000 -0.07239 -0.07229 3.11196 D38 -1.10920 -0.00008 0.00000 -0.07374 -0.07370 -1.18290 D39 3.03779 0.00078 0.00000 -0.05801 -0.05791 2.97988 D40 1.03743 0.00003 0.00000 -0.06802 -0.06790 0.96953 D41 -3.10085 -0.00080 0.00000 -0.09222 -0.09219 3.09014 D42 1.04613 0.00006 0.00000 -0.07649 -0.07640 0.96974 D43 -0.95423 -0.00070 0.00000 -0.08650 -0.08639 -1.04061 D44 1.54263 0.00061 0.00000 0.02226 0.02164 1.56427 D45 -2.08874 0.00081 0.00000 0.07693 0.07726 -2.01148 D46 -2.18433 -0.00057 0.00000 0.02813 0.02919 -2.15513 D47 1.36830 0.00031 0.00000 0.01758 0.01819 1.38649 D48 0.93706 0.00003 0.00000 -0.04821 -0.04917 0.88789 Item Value Threshold Converged? Maximum Force 0.008151 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.149371 0.001800 NO RMS Displacement 0.045907 0.001200 NO Predicted change in Energy=-6.353103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628031 0.666291 -0.220165 2 6 0 -0.768084 0.703777 -0.287096 3 6 0 -1.530159 -0.412743 -0.005685 4 6 0 -0.897229 -0.775276 1.996653 5 6 0 0.483105 -0.750317 2.068999 6 6 0 1.295730 -0.489087 0.138682 7 1 0 1.181854 1.615884 -0.293215 8 1 0 -1.259204 1.682613 -0.409579 9 1 0 -2.617639 -0.317132 0.119366 10 1 0 -1.181451 -1.424366 -0.262730 11 1 0 -1.485358 0.089407 2.335582 12 1 0 -1.429591 -1.737858 1.998888 13 1 0 0.996515 0.147724 2.442885 14 1 0 1.045571 -1.690254 2.177433 15 1 0 0.912216 -1.480554 -0.147170 16 1 0 2.373601 -0.456976 0.351336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398221 0.000000 3 C 2.422416 1.380784 0.000000 4 C 3.052673 2.723927 2.131053 0.000000 5 C 2.695933 3.038264 2.910585 1.382454 0.000000 6 C 1.381843 2.421474 2.830604 2.888430 2.110622 7 H 1.101718 2.152727 3.398972 3.909440 3.415730 8 H 2.151847 1.101963 2.151061 3.458641 3.885633 9 H 3.408339 2.151352 1.098814 2.587259 3.688269 10 H 2.765299 2.168053 1.100477 2.367891 2.943136 11 H 3.366163 2.787539 2.394931 1.099293 2.156630 12 H 3.864962 3.409529 2.405069 1.099990 2.153731 13 H 2.737979 3.297848 3.562822 2.153444 1.099936 14 H 3.387642 3.885181 3.610045 2.155073 1.100730 15 H 2.166802 2.759400 2.669351 2.892661 2.372507 16 H 2.152987 3.409564 3.920301 3.675148 2.571068 6 7 8 9 10 6 C 0.000000 7 H 2.151837 0.000000 8 H 3.397728 2.444741 0.000000 9 H 3.917192 4.282863 2.474694 0.000000 10 H 2.678116 3.850877 3.111419 1.853267 0.000000 11 H 3.591028 4.044098 3.182038 2.521695 3.022432 12 H 3.528055 4.829178 4.186809 2.638659 2.296686 13 H 2.409234 3.110641 3.947241 4.321683 3.812526 14 H 2.379472 4.129554 4.835375 4.420431 3.314320 15 H 1.100819 3.111585 3.845719 3.726187 2.097606 16 H 1.099117 2.476379 4.284169 4.998584 3.735146 11 12 13 14 15 11 H 0.000000 12 H 1.858862 0.000000 13 H 2.484877 3.104600 0.000000 14 H 3.098033 2.482050 1.857696 0.000000 15 H 3.791728 3.186822 3.060520 2.337849 0.000000 16 H 4.373481 4.338128 2.576161 2.572794 1.852530 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 1.225474 0.746946 -0.279694 2 6 0 1.279938 -0.650138 -0.294309 3 6 0 0.443480 -1.409162 0.499911 4 6 0 -1.441881 -0.736865 -0.231403 5 6 0 -1.468511 0.644706 -0.273022 6 6 0 0.325419 1.418866 0.525236 7 1 0 1.793736 1.301548 -1.043420 8 1 0 1.889022 -1.141187 -1.070331 9 1 0 0.369753 -2.493655 0.339193 10 1 0 0.138245 -1.068235 1.500736 11 1 0 -1.287142 -1.315878 -1.152948 12 1 0 -1.956284 -1.271473 0.580732 13 1 0 -1.308583 1.167793 -1.227308 14 1 0 -2.044125 1.206899 0.478119 15 1 0 0.043646 1.027191 1.514679 16 1 0 0.178217 2.500885 0.400236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3728521 3.8596318 2.4542735 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1954173188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996904 0.002682 -0.000851 0.078580 Ang= 9.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111726808764 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404798 -0.000057262 -0.000304772 2 6 0.000390286 0.000169627 -0.000327186 3 6 -0.000025695 -0.000037307 -0.000052792 4 6 0.000195653 0.000134197 -0.000131078 5 6 -0.000218706 -0.000574730 0.001119426 6 6 0.000322677 0.000436555 -0.000756867 7 1 -0.000015716 0.000037976 0.000026508 8 1 -0.000023578 0.000006647 0.000273363 9 1 -0.000032253 -0.000212925 -0.000101760 10 1 0.000068370 0.000008744 -0.000017002 11 1 0.000107397 0.000126037 -0.000072666 12 1 -0.000148690 0.000093729 0.000286122 13 1 0.000018273 -0.000103032 0.000027736 14 1 -0.000087296 0.000080014 -0.000441973 15 1 -0.000028567 -0.000128203 0.000311509 16 1 -0.000117357 0.000019933 0.000161432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119426 RMS 0.000280841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547424 RMS 0.000113023 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06904 0.00178 0.00899 0.01093 0.01368 Eigenvalues --- 0.01554 0.02103 0.02273 0.02585 0.03288 Eigenvalues --- 0.03350 0.03782 0.03918 0.04160 0.04767 Eigenvalues --- 0.04901 0.05050 0.05261 0.06167 0.06425 Eigenvalues --- 0.07342 0.07829 0.08857 0.09654 0.11076 Eigenvalues --- 0.12833 0.14942 0.16790 0.28630 0.31723 Eigenvalues --- 0.33183 0.33278 0.33507 0.33819 0.34072 Eigenvalues --- 0.34789 0.35423 0.35796 0.42329 0.49801 Eigenvalues --- 0.54054 0.616691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D31 D33 D45 1 0.52083 0.51048 0.19505 -0.19326 0.18969 R17 D13 R9 D46 D16 1 0.15885 0.15647 -0.15168 0.14373 0.13937 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00651 0.07959 0.00041 -0.06904 2 R2 0.06158 -0.12164 0.00051 0.00178 3 R3 0.00174 0.00578 0.00000 0.00899 4 R4 0.04777 -0.13208 -0.00008 0.01093 5 R5 0.00196 0.00569 -0.00013 0.01368 6 R6 -0.12235 0.52083 0.00010 0.01554 7 R7 0.00503 -0.01046 -0.00001 0.02103 8 R8 0.00596 -0.01696 0.00001 0.02273 9 R9 0.05987 -0.15168 0.00010 0.02585 10 R10 0.00499 -0.01494 0.00006 0.03288 11 R11 0.00527 -0.01512 0.00020 0.03350 12 R12 -0.22561 0.51048 -0.00010 0.03782 13 R13 0.00536 -0.00426 0.00005 0.03918 14 R14 0.00919 0.00169 -0.00004 0.04160 15 R15 0.00848 -0.00391 -0.00002 0.04767 16 R16 0.00515 0.00376 -0.00003 0.04901 17 R17 0.36049 0.15885 -0.00008 0.05050 18 A1 -0.03266 0.05176 -0.00011 0.05261 19 A2 0.01795 -0.05298 -0.00007 0.06167 20 A3 -0.00742 0.00551 -0.00014 0.06425 21 A4 -0.04562 0.04777 0.00003 0.07342 22 A5 0.02454 -0.05453 0.00007 0.07829 23 A6 0.00009 0.01008 0.00035 0.08857 24 A7 0.09563 -0.04771 -0.00002 0.09654 25 A8 -0.02130 0.04637 -0.00019 0.11076 26 A9 -0.04000 0.03749 -0.00005 0.12833 27 A10 0.00406 -0.06537 -0.00017 0.14942 28 A11 0.07680 -0.09206 0.00025 0.16790 29 A12 -0.00839 -0.00561 0.00015 0.28630 30 A13 0.07900 -0.03415 -0.00006 0.31723 31 A14 0.05510 -0.09360 0.00010 0.33183 32 A15 0.05471 -0.09099 -0.00005 0.33278 33 A16 -0.04304 0.05197 0.00002 0.33507 34 A17 -0.03223 0.06394 0.00000 0.33819 35 A18 -0.00268 -0.02992 -0.00007 0.34072 36 A19 -0.09931 0.02651 -0.00017 0.34789 37 A20 -0.02472 0.03497 0.00007 0.35423 38 A21 -0.01690 0.04434 -0.00006 0.35796 39 A22 0.14202 -0.10614 -0.00041 0.42329 40 A23 0.15347 -0.08714 -0.00036 0.49801 41 A24 -0.04126 -0.01080 0.00016 0.54054 42 A25 0.16915 -0.06757 -0.00003 0.61669 43 A26 -0.06201 0.02617 0.000001000.00000 44 A27 -0.01496 0.01997 0.000001000.00000 45 A28 0.11710 -0.06386 0.000001000.00000 46 A29 -0.11179 0.01082 0.000001000.00000 47 A30 0.00340 0.00304 0.000001000.00000 48 A31 -0.15093 0.09482 0.000001000.00000 49 A32 -0.11787 0.07589 0.000001000.00000 50 D1 -0.06200 0.01927 0.000001000.00000 51 D2 -0.20261 0.04219 0.000001000.00000 52 D3 0.08159 -0.00869 0.000001000.00000 53 D4 -0.05901 0.01423 0.000001000.00000 54 D5 0.05552 -0.02354 0.000001000.00000 55 D6 0.28644 -0.13577 0.000001000.00000 56 D7 0.08387 0.00100 0.000001000.00000 57 D8 -0.08738 -0.00098 0.000001000.00000 58 D9 0.14354 -0.11321 0.000001000.00000 59 D10 -0.05904 0.02355 0.000001000.00000 60 D11 -0.09156 0.02505 0.000001000.00000 61 D12 -0.03069 -0.06869 0.000001000.00000 62 D13 -0.23413 0.15647 0.000001000.00000 63 D14 0.04867 0.00794 0.000001000.00000 64 D15 0.10954 -0.08579 0.000001000.00000 65 D16 -0.09391 0.13937 0.000001000.00000 66 D17 0.07560 0.01403 0.000001000.00000 67 D18 0.07042 0.02259 0.000001000.00000 68 D19 0.06809 -0.00793 0.000001000.00000 69 D20 0.06294 0.00325 0.000001000.00000 70 D21 0.05776 0.01181 0.000001000.00000 71 D22 0.05543 -0.01871 0.000001000.00000 72 D23 0.05493 0.03263 0.000001000.00000 73 D24 0.04974 0.04119 0.000001000.00000 74 D25 0.04741 0.01067 0.000001000.00000 75 D26 -0.05527 0.01002 0.000001000.00000 76 D27 0.04356 -0.08794 0.000001000.00000 77 D28 -0.17334 0.07993 0.000001000.00000 78 D29 -0.15657 0.12514 0.000001000.00000 79 D30 -0.05774 0.02718 0.000001000.00000 80 D31 -0.27464 0.19505 0.000001000.00000 81 D32 0.05044 -0.09529 0.000001000.00000 82 D33 0.14927 -0.19326 0.000001000.00000 83 D34 -0.06763 -0.02538 0.000001000.00000 84 D35 0.01435 -0.02878 0.000001000.00000 85 D36 0.04176 -0.03809 0.000001000.00000 86 D37 0.02168 -0.02770 0.000001000.00000 87 D38 0.00444 -0.02669 0.000001000.00000 88 D39 0.03185 -0.03600 0.000001000.00000 89 D40 0.01177 -0.02561 0.000001000.00000 90 D41 0.03883 -0.01163 0.000001000.00000 91 D42 0.06623 -0.02094 0.000001000.00000 92 D43 0.04615 -0.01055 0.000001000.00000 93 D44 -0.02525 0.01880 0.000001000.00000 94 D45 -0.22856 0.18969 0.000001000.00000 95 D46 -0.26050 0.14373 0.000001000.00000 96 D47 -0.06474 0.01020 0.000001000.00000 97 D48 -0.04491 0.05171 0.000001000.00000 RFO step: Lambda0=2.457093811D-06 Lambda=-1.42930905D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02563939 RMS(Int)= 0.00045186 Iteration 2 RMS(Cart)= 0.00048095 RMS(Int)= 0.00015776 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64226 -0.00038 0.00000 -0.00287 -0.00279 2.63947 R2 2.61130 0.00007 0.00000 0.00010 0.00012 2.61143 R3 2.08195 0.00002 0.00000 0.00034 0.00034 2.08228 R4 2.60930 0.00016 0.00000 0.00305 0.00311 2.61241 R5 2.08241 -0.00001 0.00000 -0.00018 -0.00018 2.08223 R6 4.02711 0.00027 0.00000 -0.02714 -0.02709 4.00002 R7 2.07646 0.00000 0.00000 0.00031 0.00031 2.07677 R8 2.07960 0.00002 0.00000 0.00094 0.00094 2.08054 R9 2.61246 -0.00015 0.00000 0.00194 0.00186 2.61432 R10 2.07736 0.00002 0.00000 0.00112 0.00112 2.07849 R11 2.07868 -0.00001 0.00000 0.00065 0.00065 2.07933 R12 3.98850 0.00055 0.00000 0.01673 0.01647 4.00497 R13 2.07858 -0.00007 0.00000 -0.00087 -0.00087 2.07771 R14 2.08008 -0.00020 0.00000 -0.00163 -0.00162 2.07846 R15 2.08025 0.00006 0.00000 0.00050 0.00052 2.08076 R16 2.07703 -0.00008 0.00000 -0.00081 -0.00081 2.07622 R17 4.41789 0.00000 0.00000 -0.04084 -0.04071 4.37718 A1 2.11451 -0.00006 0.00000 -0.00011 -0.00021 2.11429 A2 2.06650 0.00001 0.00000 -0.00001 0.00002 2.06652 A3 2.08861 0.00005 0.00000 -0.00028 -0.00023 2.08838 A4 2.11724 -0.00001 0.00000 -0.00218 -0.00225 2.11498 A5 2.06478 0.00005 0.00000 0.00232 0.00231 2.06710 A6 2.08856 -0.00005 0.00000 -0.00143 -0.00141 2.08716 A7 1.73669 0.00013 0.00000 -0.00183 -0.00197 1.73473 A8 2.09331 0.00001 0.00000 0.00013 0.00014 2.09345 A9 2.11863 0.00001 0.00000 -0.00275 -0.00279 2.11583 A10 1.77400 -0.00006 0.00000 -0.00088 -0.00071 1.77330 A11 1.53976 -0.00001 0.00000 0.01512 0.01505 1.55482 A12 2.00443 -0.00004 0.00000 -0.00207 -0.00210 2.00233 A13 1.92053 0.00000 0.00000 0.00029 -0.00040 1.92013 A14 1.56778 0.00007 0.00000 0.01851 0.01886 1.58664 A15 1.57783 0.00000 0.00000 -0.00110 -0.00085 1.57698 A16 2.09885 -0.00004 0.00000 -0.00541 -0.00545 2.09340 A17 2.09315 0.00003 0.00000 -0.00012 -0.00010 2.09305 A18 2.01393 -0.00002 0.00000 -0.00170 -0.00180 2.01213 A19 1.91644 -0.00014 0.00000 0.00116 0.00056 1.91699 A20 2.09275 -0.00001 0.00000 0.00148 0.00148 2.09423 A21 2.09434 0.00006 0.00000 0.00021 0.00035 2.09468 A22 1.60092 0.00000 0.00000 -0.01365 -0.01334 1.58757 A23 1.56984 0.00000 0.00000 0.00451 0.00458 1.57442 A24 2.00996 0.00001 0.00000 0.00181 0.00174 2.01170 A25 1.72637 0.00020 0.00000 0.00788 0.00784 1.73421 A26 2.11447 0.00002 0.00000 0.00231 0.00236 2.11683 A27 2.09401 0.00002 0.00000 0.00168 0.00170 2.09571 A28 1.56267 -0.00021 0.00000 -0.01316 -0.01333 1.54934 A29 1.77648 -0.00012 0.00000 -0.00512 -0.00507 1.77142 A30 2.00227 0.00000 0.00000 -0.00015 -0.00021 2.00206 A31 1.36567 0.00008 0.00000 0.01371 0.01337 1.37903 A32 1.37221 0.00019 0.00000 0.02928 0.02929 1.40150 D1 -0.00713 -0.00004 0.00000 0.00446 0.00443 -0.00270 D2 2.96394 -0.00013 0.00000 -0.00433 -0.00448 2.95946 D3 -2.97187 0.00002 0.00000 0.00705 0.00717 -2.96469 D4 -0.00080 -0.00007 0.00000 -0.00174 -0.00173 -0.00254 D5 -1.05433 0.00007 0.00000 0.01198 0.01227 -1.04206 D6 0.60177 -0.00005 0.00000 0.00173 0.00179 0.60356 D7 -2.96052 0.00007 0.00000 0.01231 0.01255 -2.94797 D8 1.90820 0.00000 0.00000 0.00938 0.00952 1.91772 D9 -2.71889 -0.00012 0.00000 -0.00087 -0.00096 -2.71985 D10 0.00201 0.00000 0.00000 0.00972 0.00980 0.01181 D11 1.03264 0.00003 0.00000 0.01182 0.01157 1.04420 D12 2.94244 0.00005 0.00000 0.00958 0.00945 2.95189 D13 -0.60351 -0.00004 0.00000 -0.00445 -0.00452 -0.60803 D14 -1.93614 0.00012 0.00000 0.02037 0.02022 -1.91592 D15 -0.02634 0.00013 0.00000 0.01813 0.01810 -0.00824 D16 2.71089 0.00004 0.00000 0.00410 0.00413 2.71503 D17 -0.84990 -0.00007 0.00000 -0.05106 -0.05106 -0.90097 D18 1.28566 -0.00008 0.00000 -0.04893 -0.04888 1.23678 D19 -2.98361 -0.00010 0.00000 -0.05051 -0.05049 -3.03410 D20 -3.00442 -0.00010 0.00000 -0.05025 -0.05027 -3.05470 D21 -0.86886 -0.00011 0.00000 -0.04812 -0.04809 -0.91695 D22 1.14506 -0.00013 0.00000 -0.04970 -0.04970 1.09535 D23 1.27142 -0.00005 0.00000 -0.05129 -0.05132 1.22010 D24 -2.87620 -0.00006 0.00000 -0.04917 -0.04914 -2.92534 D25 -0.86228 -0.00008 0.00000 -0.05075 -0.05075 -0.91303 D26 -0.06342 0.00014 0.00000 0.05873 0.05871 -0.00471 D27 1.75390 0.00004 0.00000 0.04303 0.04300 1.79691 D28 -1.84242 0.00020 0.00000 0.05219 0.05242 -1.79000 D29 -1.84480 0.00007 0.00000 0.03790 0.03794 -1.80685 D30 -0.02747 -0.00002 0.00000 0.02221 0.02223 -0.00524 D31 2.65939 0.00014 0.00000 0.03137 0.03165 2.69104 D32 1.72777 0.00015 0.00000 0.05748 0.05733 1.78510 D33 -2.73809 0.00006 0.00000 0.04178 0.04162 -2.69647 D34 -0.05123 0.00021 0.00000 0.05094 0.05103 -0.00020 D35 0.95953 -0.00011 0.00000 -0.05055 -0.05054 0.90899 D36 -1.16088 -0.00011 0.00000 -0.05123 -0.05117 -1.21205 D37 3.11196 -0.00006 0.00000 -0.04763 -0.04762 3.06434 D38 -1.18290 -0.00007 0.00000 -0.04637 -0.04638 -1.22929 D39 2.97988 -0.00007 0.00000 -0.04705 -0.04702 2.93286 D40 0.96953 -0.00001 0.00000 -0.04345 -0.04346 0.92607 D41 3.09014 -0.00008 0.00000 -0.04815 -0.04808 3.04206 D42 0.96974 -0.00008 0.00000 -0.04882 -0.04871 0.92102 D43 -1.04061 -0.00002 0.00000 -0.04523 -0.04516 -1.08577 D44 1.56427 -0.00013 0.00000 0.01590 0.01576 1.58003 D45 -2.01148 0.00002 0.00000 0.02459 0.02471 -1.98678 D46 -2.15513 -0.00003 0.00000 0.01192 0.01237 -2.14276 D47 1.38649 -0.00015 0.00000 0.00148 0.00176 1.38825 D48 0.88789 0.00003 0.00000 -0.03551 -0.03573 0.85216 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.086151 0.001800 NO RMS Displacement 0.025621 0.001200 NO Predicted change in Energy=-7.524077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622854 0.674383 -0.223113 2 6 0 -0.772098 0.697634 -0.289937 3 6 0 -1.521281 -0.427995 -0.002195 4 6 0 -0.902365 -0.753462 1.995681 5 6 0 0.479142 -0.771918 2.066379 6 6 0 1.302047 -0.474226 0.136144 7 1 0 1.166978 1.629945 -0.293865 8 1 0 -1.275564 1.670569 -0.408391 9 1 0 -2.611014 -0.346618 0.114474 10 1 0 -1.159686 -1.435510 -0.259703 11 1 0 -1.457409 0.134996 2.330827 12 1 0 -1.466069 -1.698021 2.023648 13 1 0 1.021405 0.103019 2.452746 14 1 0 1.013014 -1.729837 2.150624 15 1 0 0.931252 -1.470826 -0.149700 16 1 0 2.376701 -0.430999 0.360568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396746 0.000000 3 C 2.421024 1.382430 0.000000 4 C 3.047636 2.710480 2.116717 0.000000 5 C 2.711866 3.045885 2.898098 1.383437 0.000000 6 C 1.381909 2.420099 2.827093 2.897461 2.119340 7 H 1.101896 2.151566 3.398076 3.899337 3.436978 8 H 2.151907 1.101867 2.151590 3.434351 3.894769 9 H 3.407977 2.153049 1.098977 2.573702 3.679657 10 H 2.762325 2.168281 1.100976 2.370266 2.921775 11 H 3.337820 2.766698 2.400839 1.099888 2.154682 12 H 3.878123 3.401976 2.391664 1.100334 2.154840 13 H 2.765054 3.330546 3.574068 2.154846 1.099475 14 H 3.401048 3.877574 3.571005 2.155456 1.099875 15 H 2.168506 2.761030 2.669115 2.911944 2.367252 16 H 2.153725 3.407625 3.914827 3.678294 2.574247 6 7 8 9 10 6 C 0.000000 7 H 2.151903 0.000000 8 H 3.397166 2.445563 0.000000 9 H 3.915201 4.283312 2.475046 0.000000 10 H 2.672244 3.848577 3.111794 1.852578 0.000000 11 H 3.578041 4.001410 3.145531 2.544598 3.044006 12 H 3.566905 4.835200 4.159147 2.604253 2.318723 13 H 2.403876 3.145881 3.989910 4.343289 3.805471 14 H 2.391282 4.157808 4.832071 4.380956 3.258363 15 H 1.101093 3.113057 3.847768 3.725759 2.094127 16 H 1.098688 2.477741 4.283331 4.994495 3.728245 11 12 13 14 15 11 H 0.000000 12 H 1.858598 0.000000 13 H 2.482016 3.100871 0.000000 14 H 3.100494 2.482536 1.857608 0.000000 15 H 3.799655 3.243795 3.042670 2.316304 0.000000 16 H 4.347719 4.374706 2.549355 2.598253 1.852278 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 1.258578 0.694762 -0.285407 2 6 0 1.252550 -0.701969 -0.287438 3 6 0 0.378286 -1.415082 0.511463 4 6 0 -1.457628 -0.686921 -0.249914 5 6 0 -1.453107 0.696502 -0.254163 6 6 0 0.388292 1.411993 0.513251 7 1 0 1.848270 1.217476 -1.055607 8 1 0 1.835559 -1.228050 -1.060388 9 1 0 0.263079 -2.498493 0.367595 10 1 0 0.089226 -1.049699 1.509004 11 1 0 -1.307319 -1.239297 -1.189085 12 1 0 -2.006233 -1.231616 0.533078 13 1 0 -1.294416 1.242679 -1.195095 14 1 0 -1.997531 1.250889 0.524286 15 1 0 0.089653 1.044428 1.507291 16 1 0 0.277889 2.495977 0.372167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786648 3.8588635 2.4551924 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2082650263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.001077 0.000170 0.019215 Ang= 2.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656825419 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132076 0.000302606 0.000145539 2 6 -0.000427448 0.000009833 0.000065581 3 6 0.000078495 -0.000172666 0.000381670 4 6 -0.000204864 0.000105549 -0.000240963 5 6 0.000049914 0.000239949 -0.000613065 6 6 -0.000073464 -0.000717951 0.000777224 7 1 0.000039027 -0.000052618 -0.000090730 8 1 0.000042411 0.000004564 -0.000140054 9 1 0.000026230 -0.000026931 0.000013603 10 1 -0.000014449 0.000130523 0.000068515 11 1 0.000028995 -0.000117308 -0.000062445 12 1 -0.000015757 0.000077452 -0.000044294 13 1 0.000040096 0.000086004 0.000061443 14 1 0.000056824 -0.000207940 0.000009846 15 1 0.000096625 0.000231452 -0.000178460 16 1 0.000145290 0.000107482 -0.000153412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777224 RMS 0.000226636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448321 RMS 0.000100521 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06588 0.00177 0.00855 0.01106 0.01321 Eigenvalues --- 0.01560 0.02060 0.02236 0.02608 0.03258 Eigenvalues --- 0.03325 0.03759 0.03916 0.04169 0.04764 Eigenvalues --- 0.04899 0.05029 0.05241 0.06148 0.06364 Eigenvalues --- 0.07339 0.07817 0.08628 0.09668 0.11038 Eigenvalues --- 0.12836 0.14871 0.16635 0.28633 0.31714 Eigenvalues --- 0.33182 0.33278 0.33508 0.33818 0.34071 Eigenvalues --- 0.34772 0.35424 0.35792 0.42283 0.49713 Eigenvalues --- 0.54055 0.617131000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D33 D31 D45 1 0.53190 0.49666 -0.19512 0.19299 0.18547 D13 R9 R17 D16 D46 1 0.15854 -0.15141 0.14947 0.14303 0.14268 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01004 0.08232 -0.00048 -0.06588 2 R2 0.06137 -0.12648 0.00002 0.00177 3 R3 0.00156 0.00590 0.00001 0.00855 4 R4 0.04847 -0.13326 -0.00001 0.01106 5 R5 0.00165 0.00609 0.00005 0.01321 6 R6 -0.12305 0.53190 -0.00008 0.01560 7 R7 0.00494 -0.01039 0.00002 0.02060 8 R8 0.00608 -0.01634 0.00000 0.02236 9 R9 0.06088 -0.15141 0.00010 0.02608 10 R10 0.00509 -0.01426 -0.00015 0.03258 11 R11 0.00529 -0.01466 0.00012 0.03325 12 R12 -0.22113 0.49666 0.00011 0.03759 13 R13 0.00502 -0.00535 -0.00009 0.03916 14 R14 0.00879 0.00206 0.00005 0.04169 15 R15 0.00807 -0.00152 0.00008 0.04764 16 R16 0.00481 0.00368 -0.00001 0.04899 17 R17 0.36422 0.14947 0.00001 0.05029 18 A1 -0.03339 0.05060 -0.00014 0.05241 19 A2 0.01865 -0.05439 0.00009 0.06148 20 A3 -0.00765 0.00771 0.00009 0.06364 21 A4 -0.04670 0.05139 -0.00005 0.07339 22 A5 0.02530 -0.05708 -0.00010 0.07817 23 A6 -0.00085 0.00902 -0.00033 0.08628 24 A7 0.09822 -0.05376 0.00008 0.09668 25 A8 -0.02231 0.04551 0.00012 0.11038 26 A9 -0.04221 0.04018 -0.00015 0.12836 27 A10 0.00293 -0.06581 0.00005 0.14871 28 A11 0.08072 -0.09148 -0.00011 0.16635 29 A12 -0.00965 -0.00214 -0.00031 0.28633 30 A13 0.08341 -0.03482 0.00001 0.31714 31 A14 0.05837 -0.09659 -0.00007 0.33182 32 A15 0.05458 -0.09055 0.00009 0.33278 33 A16 -0.04615 0.05599 -0.00009 0.33508 34 A17 -0.03403 0.06207 0.00001 0.33818 35 A18 -0.00457 -0.02665 0.00005 0.34071 36 A19 -0.10354 0.02861 0.00009 0.34772 37 A20 -0.02394 0.03713 -0.00018 0.35424 38 A21 -0.01695 0.04042 -0.00013 0.35792 39 A22 0.14222 -0.10206 0.00031 0.42283 40 A23 0.15859 -0.09051 0.00010 0.49713 41 A24 -0.04080 -0.01169 -0.00030 0.54055 42 A25 0.17719 -0.07043 0.00028 0.61713 43 A26 -0.06165 0.02574 0.000001000.00000 44 A27 -0.01367 0.02371 0.000001000.00000 45 A28 0.11551 -0.06005 0.000001000.00000 46 A29 -0.11904 0.00584 0.000001000.00000 47 A30 0.00367 -0.00005 0.000001000.00000 48 A31 -0.15208 0.09696 0.000001000.00000 49 A32 -0.11430 0.07173 0.000001000.00000 50 D1 -0.05818 0.01342 0.000001000.00000 51 D2 -0.19989 0.03529 0.000001000.00000 52 D3 0.08477 -0.01204 0.000001000.00000 53 D4 -0.05694 0.00982 0.000001000.00000 54 D5 0.05659 -0.02647 0.000001000.00000 55 D6 0.29109 -0.13624 0.000001000.00000 56 D7 0.08757 0.00474 0.000001000.00000 57 D8 -0.08551 -0.00690 0.000001000.00000 58 D9 0.14899 -0.11667 0.000001000.00000 59 D10 -0.05453 0.02432 0.000001000.00000 60 D11 -0.09349 0.02499 0.000001000.00000 61 D12 -0.03271 -0.07368 0.000001000.00000 62 D13 -0.24145 0.15854 0.000001000.00000 63 D14 0.04726 0.00948 0.000001000.00000 64 D15 0.10804 -0.08919 0.000001000.00000 65 D16 -0.10071 0.14303 0.000001000.00000 66 D17 0.06177 0.01994 0.000001000.00000 67 D18 0.05802 0.02975 0.000001000.00000 68 D19 0.05540 -0.00014 0.000001000.00000 69 D20 0.04988 0.01209 0.000001000.00000 70 D21 0.04613 0.02190 0.000001000.00000 71 D22 0.04351 -0.00799 0.000001000.00000 72 D23 0.04184 0.03950 0.000001000.00000 73 D24 0.03809 0.04931 0.000001000.00000 74 D25 0.03547 0.01942 0.000001000.00000 75 D26 -0.04073 0.00153 0.000001000.00000 76 D27 0.05628 -0.08896 0.000001000.00000 77 D28 -0.16225 0.07608 0.000001000.00000 78 D29 -0.14735 0.11843 0.000001000.00000 79 D30 -0.05035 0.02794 0.000001000.00000 80 D31 -0.26888 0.19299 0.000001000.00000 81 D32 0.06683 -0.10463 0.000001000.00000 82 D33 0.16383 -0.19512 0.000001000.00000 83 D34 -0.05470 -0.03008 0.000001000.00000 84 D35 0.00236 -0.02310 0.000001000.00000 85 D36 0.03073 -0.03308 0.000001000.00000 86 D37 0.01068 -0.02057 0.000001000.00000 87 D38 -0.00798 -0.02604 0.000001000.00000 88 D39 0.02039 -0.03602 0.000001000.00000 89 D40 0.00034 -0.02351 0.000001000.00000 90 D41 0.02792 -0.01129 0.000001000.00000 91 D42 0.05630 -0.02128 0.000001000.00000 92 D43 0.03624 -0.00876 0.000001000.00000 93 D44 -0.02482 0.01668 0.000001000.00000 94 D45 -0.22969 0.18547 0.000001000.00000 95 D46 -0.26623 0.14268 0.000001000.00000 96 D47 -0.07008 0.00389 0.000001000.00000 97 D48 -0.05108 0.04762 0.000001000.00000 RFO step: Lambda0=3.484097003D-06 Lambda=-6.83542068D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197363 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63947 0.00036 0.00000 0.00090 0.00091 2.64037 R2 2.61143 0.00028 0.00000 0.00006 0.00006 2.61149 R3 2.08228 -0.00002 0.00000 -0.00010 -0.00010 2.08218 R4 2.61241 0.00001 0.00000 -0.00083 -0.00083 2.61158 R5 2.08223 0.00000 0.00000 -0.00005 -0.00005 2.08218 R6 4.00002 -0.00045 0.00000 0.00214 0.00214 4.00216 R7 2.07677 -0.00003 0.00000 -0.00014 -0.00014 2.07663 R8 2.08054 -0.00014 0.00000 -0.00042 -0.00042 2.08012 R9 2.61432 0.00013 0.00000 -0.00093 -0.00093 2.61338 R10 2.07849 -0.00013 0.00000 -0.00047 -0.00047 2.07801 R11 2.07933 -0.00006 0.00000 -0.00020 -0.00020 2.07913 R12 4.00497 -0.00037 0.00000 0.00254 0.00254 4.00751 R13 2.07771 0.00011 0.00000 0.00025 0.00025 2.07795 R14 2.07846 0.00025 0.00000 0.00057 0.00057 2.07903 R15 2.08076 -0.00017 0.00000 -0.00075 -0.00075 2.08001 R16 2.07622 0.00012 0.00000 0.00030 0.00030 2.07652 R17 4.37718 -0.00008 0.00000 0.00138 0.00138 4.37856 A1 2.11429 0.00001 0.00000 0.00072 0.00072 2.11501 A2 2.06652 0.00003 0.00000 0.00005 0.00005 2.06657 A3 2.08838 -0.00003 0.00000 -0.00034 -0.00034 2.08805 A4 2.11498 -0.00003 0.00000 0.00005 0.00005 2.11503 A5 2.06710 -0.00004 0.00000 -0.00070 -0.00070 2.06640 A6 2.08716 0.00007 0.00000 0.00093 0.00093 2.08809 A7 1.73473 -0.00001 0.00000 -0.00013 -0.00013 1.73460 A8 2.09345 0.00000 0.00000 0.00072 0.00072 2.09416 A9 2.11583 0.00002 0.00000 0.00026 0.00026 2.11609 A10 1.77330 0.00004 0.00000 -0.00041 -0.00041 1.77289 A11 1.55482 -0.00007 0.00000 -0.00201 -0.00201 1.55281 A12 2.00233 0.00000 0.00000 0.00000 0.00000 2.00233 A13 1.92013 0.00007 0.00000 -0.00083 -0.00083 1.91930 A14 1.58664 -0.00006 0.00000 -0.00087 -0.00086 1.58578 A15 1.57698 -0.00005 0.00000 -0.00198 -0.00198 1.57501 A16 2.09340 0.00004 0.00000 0.00102 0.00102 2.09442 A17 2.09305 0.00000 0.00000 0.00107 0.00107 2.09412 A18 2.01213 -0.00003 0.00000 -0.00059 -0.00059 2.01153 A19 1.91699 0.00009 0.00000 0.00125 0.00125 1.91824 A20 2.09423 -0.00002 0.00000 0.00033 0.00033 2.09456 A21 2.09468 -0.00002 0.00000 -0.00019 -0.00019 2.09450 A22 1.58757 0.00000 0.00000 -0.00223 -0.00223 1.58534 A23 1.57442 -0.00004 0.00000 -0.00106 -0.00106 1.57336 A24 2.01170 0.00002 0.00000 0.00072 0.00072 2.01242 A25 1.73421 -0.00013 0.00000 -0.00097 -0.00097 1.73324 A26 2.11683 -0.00008 0.00000 -0.00100 -0.00100 2.11582 A27 2.09571 -0.00002 0.00000 -0.00121 -0.00121 2.09450 A28 1.54934 0.00015 0.00000 0.00160 0.00160 1.55094 A29 1.77142 0.00015 0.00000 0.00235 0.00234 1.77376 A30 2.00206 0.00004 0.00000 0.00114 0.00113 2.00319 A31 1.37903 -0.00006 0.00000 0.00176 0.00176 1.38079 A32 1.40150 -0.00008 0.00000 -0.00022 -0.00022 1.40128 D1 -0.00270 0.00008 0.00000 0.00254 0.00254 -0.00017 D2 2.95946 0.00010 0.00000 0.00442 0.00441 2.96387 D3 -2.96469 0.00002 0.00000 -0.00020 -0.00020 -2.96490 D4 -0.00254 0.00004 0.00000 0.00168 0.00168 -0.00086 D5 -1.04206 0.00001 0.00000 -0.00063 -0.00063 -1.04269 D6 0.60356 0.00009 0.00000 0.00046 0.00046 0.60402 D7 -2.94797 -0.00007 0.00000 -0.00237 -0.00237 -2.95034 D8 1.91772 0.00008 0.00000 0.00219 0.00219 1.91990 D9 -2.71985 0.00016 0.00000 0.00327 0.00327 -2.71658 D10 0.01181 0.00000 0.00000 0.00044 0.00045 0.01225 D11 1.04420 -0.00007 0.00000 -0.00070 -0.00070 1.04351 D12 2.95189 -0.00003 0.00000 -0.00100 -0.00100 2.95089 D13 -0.60803 0.00001 0.00000 0.00172 0.00172 -0.60632 D14 -1.91592 -0.00008 0.00000 -0.00243 -0.00243 -1.91836 D15 -0.00824 -0.00004 0.00000 -0.00274 -0.00274 -0.01098 D16 2.71503 0.00000 0.00000 -0.00002 -0.00002 2.71501 D17 -0.90097 -0.00003 0.00000 -0.00247 -0.00247 -0.90343 D18 1.23678 0.00000 0.00000 -0.00194 -0.00194 1.23484 D19 -3.03410 -0.00003 0.00000 -0.00258 -0.00258 -3.03668 D20 -3.05470 -0.00004 0.00000 -0.00306 -0.00306 -3.05775 D21 -0.91695 0.00000 0.00000 -0.00253 -0.00253 -0.91948 D22 1.09535 -0.00003 0.00000 -0.00317 -0.00317 1.09218 D23 1.22010 -0.00003 0.00000 -0.00259 -0.00258 1.21752 D24 -2.92534 0.00000 0.00000 -0.00206 -0.00206 -2.92739 D25 -0.91303 -0.00002 0.00000 -0.00270 -0.00270 -0.91573 D26 -0.00471 -0.00003 0.00000 0.00306 0.00306 -0.00165 D27 1.79691 0.00003 0.00000 0.00126 0.00126 1.79817 D28 -1.79000 -0.00003 0.00000 0.00364 0.00364 -1.78636 D29 -1.80685 -0.00002 0.00000 0.00419 0.00419 -1.80266 D30 -0.00524 0.00003 0.00000 0.00239 0.00239 -0.00285 D31 2.69104 -0.00002 0.00000 0.00477 0.00477 2.69581 D32 1.78510 -0.00004 0.00000 0.00055 0.00055 1.78564 D33 -2.69647 0.00001 0.00000 -0.00125 -0.00125 -2.69773 D34 -0.00020 -0.00004 0.00000 0.00113 0.00113 0.00094 D35 0.90899 -0.00001 0.00000 -0.00291 -0.00291 0.90608 D36 -1.21205 0.00006 0.00000 -0.00211 -0.00210 -1.21415 D37 3.06434 -0.00003 0.00000 -0.00378 -0.00378 3.06057 D38 -1.22929 -0.00001 0.00000 -0.00260 -0.00260 -1.23189 D39 2.93286 0.00005 0.00000 -0.00180 -0.00180 2.93106 D40 0.92607 -0.00003 0.00000 -0.00347 -0.00347 0.92260 D41 3.04206 -0.00003 0.00000 -0.00328 -0.00328 3.03878 D42 0.92102 0.00004 0.00000 -0.00247 -0.00247 0.91855 D43 -1.08577 -0.00005 0.00000 -0.00414 -0.00415 -1.08992 D44 1.58003 0.00009 0.00000 0.00196 0.00196 1.58199 D45 -1.98678 0.00003 0.00000 0.00415 0.00415 -1.98263 D46 -2.14276 -0.00001 0.00000 0.00103 0.00103 -2.14173 D47 1.38825 0.00016 0.00000 0.00420 0.00420 1.39246 D48 0.85216 -0.00002 0.00000 -0.00209 -0.00209 0.85007 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.005880 0.001800 NO RMS Displacement 0.001974 0.001200 NO Predicted change in Energy=-1.675372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622669 0.674620 -0.221633 2 6 0 -0.772708 0.697024 -0.289882 3 6 0 -1.521353 -0.428385 -0.001993 4 6 0 -0.902697 -0.752577 1.997370 5 6 0 0.478340 -0.773388 2.066915 6 6 0 1.303165 -0.473656 0.136338 7 1 0 1.166352 1.630335 -0.292876 8 1 0 -1.275827 1.669717 -0.411503 9 1 0 -2.611102 -0.348090 0.114578 10 1 0 -1.158564 -1.435952 -0.256648 11 1 0 -1.456668 0.137007 2.330478 12 1 0 -1.468890 -1.695542 2.024572 13 1 0 1.022795 0.100572 2.452784 14 1 0 1.010717 -1.732710 2.148533 15 1 0 0.933488 -1.469455 -0.152201 16 1 0 2.378191 -0.428388 0.359353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397225 0.000000 3 C 2.421093 1.381989 0.000000 4 C 3.047557 2.711044 2.117850 0.000000 5 C 2.712012 3.046593 2.897961 1.382943 0.000000 6 C 1.381939 2.421034 2.828266 2.899494 2.120685 7 H 1.101843 2.151983 3.398043 3.899289 3.438002 8 H 2.151873 1.101841 2.151747 3.436481 3.897233 9 H 3.408261 2.153031 1.098903 2.574327 3.679287 10 H 2.761979 2.167850 1.100752 2.369191 2.918457 11 H 3.335557 2.765449 2.400890 1.099638 2.154656 12 H 3.877851 3.400844 2.390692 1.100227 2.154963 13 H 2.764441 3.331937 3.574691 2.154712 1.099605 14 H 3.400516 3.876865 3.568950 2.155149 1.100176 15 H 2.167599 2.761103 2.670698 2.916529 2.369841 16 H 2.153144 3.408258 3.916250 3.681362 2.577640 6 7 8 9 10 6 C 0.000000 7 H 2.151678 0.000000 8 H 3.397849 2.445376 0.000000 9 H 3.916341 4.283613 2.476139 0.000000 10 H 2.672183 3.848202 3.111738 1.852327 0.000000 11 H 3.578245 3.999031 3.146484 2.545241 3.042415 12 H 3.569696 4.834927 4.158931 2.601606 2.316820 13 H 2.402970 3.146336 3.993747 4.344388 3.802664 14 H 2.391584 4.158698 4.833072 4.378552 3.252498 15 H 1.100696 3.111705 3.847429 3.727297 2.094925 16 H 1.098847 2.476347 4.283470 4.995939 3.728710 11 12 13 14 15 11 H 0.000000 12 H 1.857946 0.000000 13 H 2.482745 3.101272 0.000000 14 H 3.101119 2.482982 1.858397 0.000000 15 H 3.802270 3.249750 3.042845 2.317033 0.000000 16 H 4.348695 4.379346 2.549382 2.602385 1.852748 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 1.260610 0.689610 -0.286509 2 6 0 1.249715 -0.707572 -0.286824 3 6 0 0.372718 -1.416482 0.512062 4 6 0 -1.460966 -0.681291 -0.251078 5 6 0 -1.451168 0.701617 -0.252973 6 6 0 0.394661 1.411698 0.512537 7 1 0 1.852770 1.209341 -1.056759 8 1 0 1.833090 -1.235955 -1.057887 9 1 0 0.252656 -2.499448 0.369377 10 1 0 0.082875 -1.048409 1.508138 11 1 0 -1.310617 -1.233500 -1.190048 12 1 0 -2.010313 -1.226195 0.531095 13 1 0 -1.290367 1.249161 -1.192904 14 1 0 -1.991846 1.256716 0.528000 15 1 0 0.097451 1.046465 1.507426 16 1 0 0.290883 2.496345 0.370275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769096 3.8578908 2.4541325 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994410197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000135 -0.000086 0.001991 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655163568 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240200 -0.000054516 0.000033568 2 6 -0.000171432 0.000027199 0.000018948 3 6 -0.000063047 -0.000017347 0.000016978 4 6 -0.000037997 -0.000000149 0.000005552 5 6 0.000065253 0.000032243 -0.000225927 6 6 -0.000089506 0.000061501 0.000116434 7 1 -0.000004860 0.000011946 0.000004756 8 1 -0.000008603 0.000002190 -0.000018217 9 1 -0.000021246 0.000009432 -0.000025552 10 1 0.000041732 -0.000013747 0.000035867 11 1 0.000002718 0.000037464 0.000017028 12 1 0.000007306 -0.000026199 -0.000019138 13 1 0.000012277 -0.000022959 0.000027013 14 1 0.000002838 0.000008825 0.000005147 15 1 0.000022509 -0.000041308 0.000025859 16 1 0.000001860 -0.000014575 -0.000018316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240200 RMS 0.000063374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199888 RMS 0.000028732 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06315 0.00062 0.00860 0.01134 0.01303 Eigenvalues --- 0.01612 0.02016 0.02211 0.02712 0.03156 Eigenvalues --- 0.03319 0.03732 0.03920 0.04208 0.04734 Eigenvalues --- 0.04898 0.05000 0.05229 0.06136 0.06325 Eigenvalues --- 0.07342 0.07789 0.08469 0.09664 0.10998 Eigenvalues --- 0.12799 0.14820 0.16531 0.28650 0.31711 Eigenvalues --- 0.33185 0.33278 0.33507 0.33818 0.34069 Eigenvalues --- 0.34761 0.35433 0.35795 0.42283 0.49685 Eigenvalues --- 0.54059 0.617301000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D33 D31 D45 1 0.54857 0.48035 -0.19601 0.18557 0.17347 D13 R9 R17 D16 R4 1 0.16330 -0.15092 0.15035 0.14990 -0.13479 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01019 0.08884 -0.00007 -0.06315 2 R2 0.06132 -0.12974 0.00002 0.00062 3 R3 0.00150 0.00593 0.00001 0.00860 4 R4 0.04832 -0.13479 -0.00001 0.01134 5 R5 0.00161 0.00635 -0.00004 0.01303 6 R6 -0.12188 0.54857 -0.00002 0.01612 7 R7 0.00489 -0.01012 -0.00001 0.02016 8 R8 0.00597 -0.01574 -0.00001 0.02211 9 R9 0.06077 -0.15092 -0.00004 0.02712 10 R10 0.00496 -0.01329 -0.00004 0.03156 11 R11 0.00522 -0.01423 0.00000 0.03319 12 R12 -0.22060 0.48035 0.00001 0.03732 13 R13 0.00505 -0.00552 0.00000 0.03920 14 R14 0.00893 0.00279 -0.00004 0.04208 15 R15 0.00785 0.00100 0.00002 0.04734 16 R16 0.00486 0.00381 0.00001 0.04898 17 R17 0.36624 0.15035 0.00005 0.05000 18 A1 -0.03336 0.04945 0.00000 0.05229 19 A2 0.01897 -0.05707 0.00007 0.06136 20 A3 -0.00751 0.01073 0.00000 0.06325 21 A4 -0.04674 0.05271 0.00002 0.07342 22 A5 0.02535 -0.05855 -0.00004 0.07789 23 A6 -0.00056 0.00883 -0.00002 0.08469 24 A7 0.09857 -0.05769 -0.00001 0.09664 25 A8 -0.02210 0.04475 0.00006 0.10998 26 A9 -0.04195 0.04115 0.00000 0.12799 27 A10 0.00264 -0.06351 0.00003 0.14820 28 A11 0.08026 -0.09695 -0.00001 0.16531 29 A12 -0.00950 0.00002 0.00003 0.28650 30 A13 0.08366 -0.03322 0.00001 0.31711 31 A14 0.05797 -0.09971 -0.00004 0.33185 32 A15 0.05401 -0.09265 0.00000 0.33278 33 A16 -0.04574 0.05664 -0.00001 0.33507 34 A17 -0.03358 0.06014 0.00001 0.33818 35 A18 -0.00443 -0.02450 0.00001 0.34069 36 A19 -0.10389 0.02794 0.00004 0.34761 37 A20 -0.02388 0.03826 0.00003 0.35433 38 A21 -0.01700 0.03880 0.00005 0.35795 39 A22 0.14217 -0.09457 0.00015 0.42283 40 A23 0.15881 -0.08772 0.00011 0.49685 41 A24 -0.04036 -0.01580 0.00001 0.54059 42 A25 0.17778 -0.06685 0.00011 0.61730 43 A26 -0.06226 0.02662 0.000001000.00000 44 A27 -0.01416 0.02719 0.000001000.00000 45 A28 0.11625 -0.05694 0.000001000.00000 46 A29 -0.11915 -0.00204 0.000001000.00000 47 A30 0.00380 -0.00379 0.000001000.00000 48 A31 -0.15229 0.09282 0.000001000.00000 49 A32 -0.11463 0.06635 0.000001000.00000 50 D1 -0.05734 0.00902 0.000001000.00000 51 D2 -0.19840 0.02884 0.000001000.00000 52 D3 0.08487 -0.01181 0.000001000.00000 53 D4 -0.05619 0.00801 0.000001000.00000 54 D5 0.05631 -0.02952 0.000001000.00000 55 D6 0.29166 -0.13306 0.000001000.00000 56 D7 0.08735 0.00749 0.000001000.00000 57 D8 -0.08502 -0.01512 0.000001000.00000 58 D9 0.15032 -0.11866 0.000001000.00000 59 D10 -0.05399 0.02188 0.000001000.00000 60 D11 -0.09428 0.02097 0.000001000.00000 61 D12 -0.03345 -0.07790 0.000001000.00000 62 D13 -0.24202 0.16330 0.000001000.00000 63 D14 0.04599 0.00756 0.000001000.00000 64 D15 0.10683 -0.09130 0.000001000.00000 65 D16 -0.10175 0.14990 0.000001000.00000 66 D17 0.06102 0.02788 0.000001000.00000 67 D18 0.05743 0.03758 0.000001000.00000 68 D19 0.05468 0.01018 0.000001000.00000 69 D20 0.04891 0.02146 0.000001000.00000 70 D21 0.04533 0.03115 0.000001000.00000 71 D22 0.04258 0.00376 0.000001000.00000 72 D23 0.04096 0.04737 0.000001000.00000 73 D24 0.03737 0.05706 0.000001000.00000 74 D25 0.03462 0.02967 0.000001000.00000 75 D26 -0.03975 -0.00626 0.000001000.00000 76 D27 0.05705 -0.08721 0.000001000.00000 77 D28 -0.16134 0.06603 0.000001000.00000 78 D29 -0.14638 0.11328 0.000001000.00000 79 D30 -0.04958 0.03233 0.000001000.00000 80 D31 -0.26797 0.18557 0.000001000.00000 81 D32 0.06754 -0.11507 0.000001000.00000 82 D33 0.16433 -0.19601 0.000001000.00000 83 D34 -0.05406 -0.04278 0.000001000.00000 84 D35 0.00148 -0.01573 0.000001000.00000 85 D36 0.03013 -0.02739 0.000001000.00000 86 D37 0.00977 -0.01094 0.000001000.00000 87 D38 -0.00904 -0.02296 0.000001000.00000 88 D39 0.01960 -0.03462 0.000001000.00000 89 D40 -0.00076 -0.01817 0.000001000.00000 90 D41 0.02720 -0.00473 0.000001000.00000 91 D42 0.05585 -0.01638 0.000001000.00000 92 D43 0.03548 0.00006 0.000001000.00000 93 D44 -0.02470 0.01473 0.000001000.00000 94 D45 -0.22958 0.17347 0.000001000.00000 95 D46 -0.26692 0.13438 0.000001000.00000 96 D47 -0.06961 -0.00574 0.000001000.00000 97 D48 -0.05149 0.04884 0.000001000.00000 RFO step: Lambda0=7.471611611D-08 Lambda=-1.49046965D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383163 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64037 0.00020 0.00000 0.00131 0.00132 2.64169 R2 2.61149 -0.00005 0.00000 -0.00044 -0.00044 2.61105 R3 2.08218 0.00001 0.00000 -0.00001 -0.00001 2.08217 R4 2.61158 0.00002 0.00000 -0.00017 -0.00017 2.61141 R5 2.08218 0.00001 0.00000 -0.00005 -0.00005 2.08213 R6 4.00216 -0.00003 0.00000 0.00228 0.00228 4.00444 R7 2.07663 0.00002 0.00000 -0.00010 -0.00010 2.07653 R8 2.08012 0.00002 0.00000 0.00007 0.00007 2.08019 R9 2.61338 0.00005 0.00000 -0.00013 -0.00013 2.61325 R10 2.07801 0.00003 0.00000 0.00001 0.00001 2.07803 R11 2.07913 0.00002 0.00000 0.00003 0.00003 2.07915 R12 4.00751 -0.00011 0.00000 -0.00112 -0.00113 4.00639 R13 2.07795 0.00000 0.00000 0.00002 0.00002 2.07797 R14 2.07903 0.00001 0.00000 0.00009 0.00009 2.07912 R15 2.08001 0.00003 0.00000 0.00022 0.00022 2.08023 R16 2.07652 0.00000 0.00000 0.00008 0.00008 2.07660 R17 4.37856 -0.00005 0.00000 -0.00486 -0.00486 4.37370 A1 2.11501 0.00000 0.00000 -0.00005 -0.00005 2.11496 A2 2.06657 -0.00001 0.00000 -0.00034 -0.00034 2.06623 A3 2.08805 0.00001 0.00000 0.00038 0.00038 2.08843 A4 2.11503 -0.00001 0.00000 -0.00030 -0.00030 2.11473 A5 2.06640 0.00001 0.00000 -0.00011 -0.00011 2.06629 A6 2.08809 0.00000 0.00000 0.00043 0.00043 2.08852 A7 1.73460 -0.00003 0.00000 -0.00144 -0.00145 1.73316 A8 2.09416 0.00000 0.00000 0.00043 0.00043 2.09459 A9 2.11609 0.00000 0.00000 -0.00001 -0.00002 2.11607 A10 1.77289 0.00005 0.00000 0.00032 0.00032 1.77322 A11 1.55281 -0.00003 0.00000 -0.00120 -0.00120 1.55161 A12 2.00233 0.00001 0.00000 0.00052 0.00052 2.00284 A13 1.91930 0.00001 0.00000 -0.00086 -0.00087 1.91843 A14 1.58578 0.00000 0.00000 0.00129 0.00130 1.58708 A15 1.57501 -0.00001 0.00000 -0.00240 -0.00240 1.57261 A16 2.09442 -0.00001 0.00000 0.00018 0.00018 2.09460 A17 2.09412 -0.00001 0.00000 0.00023 0.00023 2.09435 A18 2.01153 0.00002 0.00000 0.00046 0.00046 2.01200 A19 1.91824 0.00003 0.00000 0.00086 0.00084 1.91909 A20 2.09456 0.00001 0.00000 0.00055 0.00055 2.09511 A21 2.09450 -0.00001 0.00000 -0.00044 -0.00043 2.09406 A22 1.58534 -0.00001 0.00000 -0.00110 -0.00109 1.58425 A23 1.57336 0.00001 0.00000 0.00155 0.00155 1.57491 A24 2.01242 -0.00001 0.00000 -0.00074 -0.00074 2.01168 A25 1.73324 -0.00001 0.00000 0.00145 0.00145 1.73469 A26 2.11582 0.00001 0.00000 0.00081 0.00081 2.11663 A27 2.09450 0.00000 0.00000 -0.00012 -0.00012 2.09438 A28 1.55094 0.00001 0.00000 -0.00049 -0.00049 1.55045 A29 1.77376 0.00001 0.00000 -0.00036 -0.00036 1.77340 A30 2.00319 -0.00001 0.00000 -0.00095 -0.00095 2.00224 A31 1.38079 -0.00001 0.00000 0.00125 0.00125 1.38204 A32 1.40128 -0.00002 0.00000 0.00311 0.00310 1.40439 D1 -0.00017 0.00001 0.00000 0.00119 0.00119 0.00102 D2 2.96387 0.00002 0.00000 0.00133 0.00133 2.96520 D3 -2.96490 0.00001 0.00000 0.00120 0.00120 -2.96370 D4 -0.00086 0.00001 0.00000 0.00134 0.00134 0.00048 D5 -1.04269 -0.00001 0.00000 0.00025 0.00025 -1.04243 D6 0.60402 0.00001 0.00000 0.00074 0.00074 0.60475 D7 -2.95034 -0.00001 0.00000 -0.00024 -0.00024 -2.95057 D8 1.91990 0.00000 0.00000 0.00017 0.00017 1.92007 D9 -2.71658 0.00001 0.00000 0.00066 0.00066 -2.71592 D10 0.01225 -0.00001 0.00000 -0.00032 -0.00032 0.01194 D11 1.04351 -0.00002 0.00000 0.00045 0.00045 1.04395 D12 2.95089 0.00001 0.00000 0.00004 0.00004 2.95092 D13 -0.60632 0.00003 0.00000 0.00278 0.00277 -0.60354 D14 -1.91836 -0.00003 0.00000 0.00036 0.00036 -1.91800 D15 -0.01098 0.00000 0.00000 -0.00005 -0.00005 -0.01103 D16 2.71501 0.00002 0.00000 0.00269 0.00269 2.71769 D17 -0.90343 -0.00001 0.00000 -0.00747 -0.00747 -0.91090 D18 1.23484 -0.00001 0.00000 -0.00692 -0.00692 1.22793 D19 -3.03668 0.00001 0.00000 -0.00649 -0.00649 -3.04317 D20 -3.05775 -0.00001 0.00000 -0.00753 -0.00753 -3.06528 D21 -0.91948 -0.00001 0.00000 -0.00698 -0.00698 -0.92645 D22 1.09218 0.00001 0.00000 -0.00654 -0.00655 1.08564 D23 1.21752 -0.00001 0.00000 -0.00782 -0.00782 1.20970 D24 -2.92739 -0.00001 0.00000 -0.00727 -0.00727 -2.93466 D25 -0.91573 0.00000 0.00000 -0.00684 -0.00684 -0.92257 D26 -0.00165 0.00001 0.00000 0.00864 0.00864 0.00699 D27 1.79817 0.00002 0.00000 0.00812 0.00812 1.80629 D28 -1.78636 -0.00001 0.00000 0.00634 0.00635 -1.78001 D29 -1.80266 0.00000 0.00000 0.00750 0.00750 -1.79516 D30 -0.00285 0.00001 0.00000 0.00698 0.00698 0.00413 D31 2.69581 -0.00003 0.00000 0.00520 0.00521 2.70102 D32 1.78564 0.00000 0.00000 0.00516 0.00516 1.79080 D33 -2.69773 0.00001 0.00000 0.00464 0.00464 -2.69309 D34 0.00094 -0.00003 0.00000 0.00286 0.00286 0.00380 D35 0.90608 0.00001 0.00000 -0.00706 -0.00706 0.89902 D36 -1.21415 0.00000 0.00000 -0.00790 -0.00790 -1.22206 D37 3.06057 0.00001 0.00000 -0.00679 -0.00679 3.05377 D38 -1.23189 0.00000 0.00000 -0.00739 -0.00740 -1.23929 D39 2.93106 -0.00001 0.00000 -0.00824 -0.00824 2.92282 D40 0.92260 0.00000 0.00000 -0.00713 -0.00713 0.91547 D41 3.03878 0.00001 0.00000 -0.00667 -0.00667 3.03211 D42 0.91855 0.00000 0.00000 -0.00751 -0.00751 0.91104 D43 -1.08992 0.00001 0.00000 -0.00640 -0.00640 -1.09632 D44 1.58199 0.00003 0.00000 0.00386 0.00386 1.58585 D45 -1.98263 -0.00001 0.00000 0.00248 0.00248 -1.98014 D46 -2.14173 0.00000 0.00000 0.00065 0.00066 -2.14107 D47 1.39246 0.00001 0.00000 0.00142 0.00143 1.39389 D48 0.85007 -0.00001 0.00000 -0.00648 -0.00648 0.84359 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.013592 0.001800 NO RMS Displacement 0.003832 0.001200 NO Predicted change in Energy=-7.082444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621775 0.675721 -0.221050 2 6 0 -0.774255 0.696202 -0.290774 3 6 0 -1.521268 -0.430192 -0.002929 4 6 0 -0.902481 -0.749351 1.998482 5 6 0 0.478479 -0.776386 2.066008 6 6 0 1.303350 -0.471648 0.136888 7 1 0 1.163853 1.632422 -0.291180 8 1 0 -1.278441 1.668159 -0.413615 9 1 0 -2.611235 -0.352097 0.112616 10 1 0 -1.155400 -1.437507 -0.254316 11 1 0 -1.451979 0.143698 2.329741 12 1 0 -1.473130 -1.689601 2.027083 13 1 0 1.027761 0.093380 2.454529 14 1 0 1.006354 -1.738492 2.144716 15 1 0 0.936359 -1.468221 -0.152846 16 1 0 2.378164 -0.424954 0.360833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397921 0.000000 3 C 2.421416 1.381899 0.000000 4 C 3.046393 2.710490 2.119058 0.000000 5 C 2.712892 3.048324 2.898161 1.382875 0.000000 6 C 1.381709 2.421407 2.828380 2.899714 2.120090 7 H 1.101836 2.152388 3.398137 3.896810 3.439248 8 H 2.152403 1.101814 2.151906 3.435682 3.900141 9 H 3.408827 2.153171 1.098853 2.575682 3.679958 10 H 2.761375 2.167790 1.100790 2.369098 2.913854 11 H 3.330171 2.762547 2.403227 1.099644 2.154711 12 H 3.877819 3.398961 2.389430 1.100240 2.155053 13 H 2.768152 3.338763 3.579214 2.154996 1.099614 14 H 3.401937 3.876843 3.565516 2.154864 1.100225 15 H 2.167972 2.762236 2.672061 2.919986 2.368882 16 H 2.152899 3.408714 3.916365 3.681000 2.576805 6 7 8 9 10 6 C 0.000000 7 H 2.151699 0.000000 8 H 3.398157 2.445623 0.000000 9 H 3.916485 4.284000 2.476831 0.000000 10 H 2.670464 3.847695 3.112182 1.852623 0.000000 11 H 3.574785 3.991003 3.143262 2.550555 3.043931 12 H 3.572826 4.833617 4.155654 2.597957 2.317172 13 H 2.401388 3.150570 4.003092 4.350321 3.801006 14 H 2.392587 4.161905 4.834317 4.374754 3.243320 15 H 1.100812 3.112053 3.848404 3.728488 2.094444 16 H 1.098889 2.476382 4.283883 4.996101 3.726895 11 12 13 14 15 11 H 0.000000 12 H 1.858234 0.000000 13 H 2.483387 3.100997 0.000000 14 H 3.101657 2.482754 1.858009 0.000000 15 H 3.803377 3.256798 3.040617 2.314462 0.000000 16 H 4.343956 4.382714 2.544763 2.605663 1.852316 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 1.255894 0.697490 -0.287526 2 6 0 1.254625 -0.700429 -0.285846 3 6 0 0.382034 -1.413819 0.513719 4 6 0 -1.455666 -0.690625 -0.254559 5 6 0 -1.456729 0.692241 -0.249693 6 6 0 0.385661 1.414557 0.510990 7 1 0 1.844022 1.219860 -1.059069 8 1 0 1.842141 -1.225760 -1.055810 9 1 0 0.268979 -2.497762 0.373127 10 1 0 0.087232 -1.044763 1.508017 11 1 0 -1.297989 -1.237216 -1.195618 12 1 0 -2.001321 -1.243869 0.524357 13 1 0 -1.303830 1.246150 -1.187221 14 1 0 -2.000343 1.238862 0.535282 15 1 0 0.091672 1.049676 1.507092 16 1 0 0.274522 2.498332 0.367341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761949 3.8574086 2.4537847 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1947097787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000021 0.000002 -0.003301 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655573838 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379247 -0.000031044 -0.000006398 2 6 0.000285265 -0.000144362 0.000073733 3 6 0.000075464 0.000185787 -0.000122949 4 6 0.000145965 -0.000060681 0.000104237 5 6 -0.000131807 -0.000006550 0.000115279 6 6 0.000091292 -0.000042930 -0.000098658 7 1 -0.000012111 -0.000008178 0.000008185 8 1 0.000000818 -0.000013403 -0.000003123 9 1 -0.000018794 0.000010275 -0.000036718 10 1 -0.000018806 0.000014450 0.000016088 11 1 0.000004708 -0.000013970 0.000003823 12 1 0.000008666 0.000001417 -0.000013063 13 1 -0.000028301 0.000038894 -0.000040030 14 1 0.000001826 0.000010936 -0.000024335 15 1 -0.000037674 0.000051886 0.000029482 16 1 0.000012736 0.000007471 -0.000005553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379247 RMS 0.000092164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346736 RMS 0.000046673 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06432 0.00165 0.00841 0.01020 0.01168 Eigenvalues --- 0.01594 0.01993 0.02163 0.02710 0.03039 Eigenvalues --- 0.03322 0.03694 0.03919 0.04211 0.04701 Eigenvalues --- 0.04905 0.04942 0.05230 0.06069 0.06302 Eigenvalues --- 0.07354 0.07721 0.08425 0.09710 0.10969 Eigenvalues --- 0.12807 0.14846 0.16512 0.28651 0.31710 Eigenvalues --- 0.33201 0.33279 0.33502 0.33817 0.34063 Eigenvalues --- 0.34755 0.35432 0.35787 0.42388 0.49685 Eigenvalues --- 0.54058 0.619311000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D31 D33 D13 1 0.56971 0.46005 0.19442 -0.18722 0.16818 D45 R9 D16 R17 R4 1 0.16556 -0.15178 0.15078 0.14757 -0.13786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01029 0.08578 0.00012 -0.06432 2 R2 0.06122 -0.12996 -0.00005 0.00165 3 R3 0.00146 0.00598 -0.00002 0.00841 4 R4 0.04828 -0.13786 0.00001 0.01020 5 R5 0.00156 0.00670 0.00000 0.01168 6 R6 -0.12064 0.56971 0.00000 0.01594 7 R7 0.00485 -0.00987 0.00000 0.01993 8 R8 0.00597 -0.01576 -0.00002 0.02163 9 R9 0.06084 -0.15178 0.00002 0.02710 10 R10 0.00494 -0.01310 -0.00001 0.03039 11 R11 0.00521 -0.01426 0.00001 0.03322 12 R12 -0.22076 0.46005 0.00002 0.03694 13 R13 0.00504 -0.00521 -0.00001 0.03919 14 R14 0.00894 0.00350 0.00002 0.04211 15 R15 0.00787 0.00189 -0.00001 0.04701 16 R16 0.00486 0.00432 -0.00002 0.04905 17 R17 0.36693 0.14757 -0.00001 0.04942 18 A1 -0.03337 0.04998 -0.00004 0.05230 19 A2 0.01896 -0.05877 0.00002 0.06069 20 A3 -0.00748 0.01175 -0.00005 0.06302 21 A4 -0.04679 0.05452 -0.00002 0.07354 22 A5 0.02541 -0.05915 -0.00004 0.07721 23 A6 -0.00052 0.00823 0.00003 0.08425 24 A7 0.09861 -0.05988 -0.00003 0.09710 25 A8 -0.02200 0.04506 -0.00004 0.10969 26 A9 -0.04168 0.04088 0.00007 0.12807 27 A10 0.00255 -0.05846 0.00004 0.14846 28 A11 0.08006 -0.10774 -0.00003 0.16512 29 A12 -0.00929 0.00253 -0.00004 0.28651 30 A13 0.08405 -0.03246 0.00000 0.31710 31 A14 0.05810 -0.10234 0.00006 0.33201 32 A15 0.05343 -0.10106 0.00000 0.33279 33 A16 -0.04569 0.05676 -0.00002 0.33502 34 A17 -0.03342 0.06046 -0.00001 0.33817 35 A18 -0.00419 -0.02089 0.00001 0.34063 36 A19 -0.10435 0.02749 -0.00001 0.34755 37 A20 -0.02382 0.03758 -0.00002 0.35432 38 A21 -0.01725 0.03512 0.00000 0.35787 39 A22 0.14249 -0.08622 -0.00019 0.42388 40 A23 0.15986 -0.08386 -0.00013 0.49685 41 A24 -0.04083 -0.01610 -0.00004 0.54058 42 A25 0.17905 -0.05742 -0.00034 0.61931 43 A26 -0.06242 0.02291 0.000001000.00000 44 A27 -0.01417 0.02614 0.000001000.00000 45 A28 0.11631 -0.04798 0.000001000.00000 46 A29 -0.12010 -0.00561 0.000001000.00000 47 A30 0.00359 -0.00497 0.000001000.00000 48 A31 -0.15261 0.09353 0.000001000.00000 49 A32 -0.11425 0.06227 0.000001000.00000 50 D1 -0.05666 0.01038 0.000001000.00000 51 D2 -0.19754 0.03413 0.000001000.00000 52 D3 0.08536 -0.00963 0.000001000.00000 53 D4 -0.05552 0.01412 0.000001000.00000 54 D5 0.05616 -0.03145 0.000001000.00000 55 D6 0.29255 -0.11934 0.000001000.00000 56 D7 0.08749 0.00395 0.000001000.00000 57 D8 -0.08505 -0.01815 0.000001000.00000 58 D9 0.15134 -0.10604 0.000001000.00000 59 D10 -0.05372 0.01725 0.000001000.00000 60 D11 -0.09484 0.01157 0.000001000.00000 61 D12 -0.03403 -0.08258 0.000001000.00000 62 D13 -0.24243 0.16818 0.000001000.00000 63 D14 0.04530 -0.00583 0.000001000.00000 64 D15 0.10611 -0.09998 0.000001000.00000 65 D16 -0.10230 0.15078 0.000001000.00000 66 D17 0.05890 0.02457 0.000001000.00000 67 D18 0.05561 0.03341 0.000001000.00000 68 D19 0.05299 0.00962 0.000001000.00000 69 D20 0.04675 0.01680 0.000001000.00000 70 D21 0.04347 0.02564 0.000001000.00000 71 D22 0.04085 0.00185 0.000001000.00000 72 D23 0.03865 0.04202 0.000001000.00000 73 D24 0.03537 0.05086 0.000001000.00000 74 D25 0.03275 0.02708 0.000001000.00000 75 D26 -0.03739 0.00260 0.000001000.00000 76 D27 0.05953 -0.06848 0.000001000.00000 77 D28 -0.15986 0.07212 0.000001000.00000 78 D29 -0.14453 0.12490 0.000001000.00000 79 D30 -0.04760 0.05382 0.000001000.00000 80 D31 -0.26699 0.19442 0.000001000.00000 81 D32 0.06941 -0.11614 0.000001000.00000 82 D33 0.16634 -0.18722 0.000001000.00000 83 D34 -0.05305 -0.04662 0.000001000.00000 84 D35 -0.00027 -0.02652 0.000001000.00000 85 D36 0.02818 -0.03665 0.000001000.00000 86 D37 0.00806 -0.02073 0.000001000.00000 87 D38 -0.01101 -0.03651 0.000001000.00000 88 D39 0.01743 -0.04664 0.000001000.00000 89 D40 -0.00269 -0.03072 0.000001000.00000 90 D41 0.02558 -0.01806 0.000001000.00000 91 D42 0.05402 -0.02818 0.000001000.00000 92 D43 0.03390 -0.01226 0.000001000.00000 93 D44 -0.02421 0.01899 0.000001000.00000 94 D45 -0.22976 0.16556 0.000001000.00000 95 D46 -0.26800 0.12114 0.000001000.00000 96 D47 -0.07010 -0.00260 0.000001000.00000 97 D48 -0.05286 0.03401 0.000001000.00000 RFO step: Lambda0=2.368197300D-07 Lambda=-1.97495673D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00289179 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64169 -0.00035 0.00000 -0.00096 -0.00096 2.64073 R2 2.61105 -0.00002 0.00000 0.00036 0.00036 2.61141 R3 2.08217 -0.00001 0.00000 0.00002 0.00002 2.08219 R4 2.61141 -0.00017 0.00000 -0.00001 -0.00001 2.61140 R5 2.08213 -0.00001 0.00000 0.00006 0.00006 2.08218 R6 4.00444 0.00011 0.00000 0.00002 0.00002 4.00446 R7 2.07653 0.00002 0.00000 0.00005 0.00005 2.07658 R8 2.08019 -0.00002 0.00000 -0.00005 -0.00005 2.08014 R9 2.61325 -0.00014 0.00000 0.00011 0.00011 2.61336 R10 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07800 R11 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07912 R12 4.00639 0.00004 0.00000 -0.00124 -0.00124 4.00515 R13 2.07797 0.00000 0.00000 0.00002 0.00002 2.07799 R14 2.07912 0.00000 0.00000 -0.00003 -0.00002 2.07910 R15 2.08023 -0.00004 0.00000 -0.00009 -0.00009 2.08014 R16 2.07660 0.00001 0.00000 -0.00002 -0.00002 2.07658 R17 4.37370 0.00000 0.00000 0.00202 0.00202 4.37572 A1 2.11496 0.00004 0.00000 0.00011 0.00010 2.11506 A2 2.06623 -0.00002 0.00000 0.00013 0.00013 2.06636 A3 2.08843 -0.00002 0.00000 -0.00026 -0.00026 2.08817 A4 2.11473 0.00004 0.00000 0.00033 0.00033 2.11506 A5 2.06629 -0.00001 0.00000 0.00011 0.00011 2.06640 A6 2.08852 -0.00002 0.00000 -0.00037 -0.00037 2.08814 A7 1.73316 0.00001 0.00000 0.00077 0.00077 1.73393 A8 2.09459 0.00000 0.00000 -0.00025 -0.00024 2.09435 A9 2.11607 -0.00001 0.00000 0.00009 0.00009 2.11616 A10 1.77322 0.00002 0.00000 0.00023 0.00023 1.77345 A11 1.55161 0.00000 0.00000 -0.00023 -0.00023 1.55138 A12 2.00284 0.00000 0.00000 -0.00016 -0.00016 2.00268 A13 1.91843 -0.00004 0.00000 0.00055 0.00054 1.91897 A14 1.58708 0.00001 0.00000 -0.00128 -0.00128 1.58580 A15 1.57261 0.00002 0.00000 0.00112 0.00112 1.57373 A16 2.09460 -0.00001 0.00000 -0.00003 -0.00003 2.09458 A17 2.09435 0.00002 0.00000 -0.00018 -0.00017 2.09418 A18 2.01200 0.00000 0.00000 0.00003 0.00003 2.01203 A19 1.91909 -0.00001 0.00000 -0.00038 -0.00039 1.91870 A20 2.09511 -0.00003 0.00000 -0.00050 -0.00050 2.09461 A21 2.09406 0.00002 0.00000 0.00009 0.00009 2.09416 A22 1.58425 0.00001 0.00000 0.00159 0.00160 1.58585 A23 1.57491 -0.00002 0.00000 -0.00111 -0.00111 1.57380 A24 2.01168 0.00002 0.00000 0.00041 0.00041 2.01209 A25 1.73469 -0.00002 0.00000 -0.00067 -0.00067 1.73402 A26 2.11663 -0.00002 0.00000 -0.00053 -0.00053 2.11610 A27 2.09438 0.00001 0.00000 -0.00005 -0.00005 2.09432 A28 1.55045 0.00000 0.00000 0.00058 0.00058 1.55103 A29 1.77340 0.00000 0.00000 0.00055 0.00055 1.77395 A30 2.00224 0.00002 0.00000 0.00042 0.00042 2.00266 A31 1.38204 0.00001 0.00000 -0.00093 -0.00093 1.38111 A32 1.40439 0.00001 0.00000 -0.00249 -0.00249 1.40190 D1 0.00102 -0.00001 0.00000 -0.00113 -0.00113 -0.00011 D2 2.96520 0.00001 0.00000 -0.00072 -0.00072 2.96448 D3 -2.96370 -0.00002 0.00000 -0.00091 -0.00091 -2.96461 D4 0.00048 0.00000 0.00000 -0.00050 -0.00050 -0.00002 D5 -1.04243 -0.00002 0.00000 -0.00036 -0.00036 -1.04279 D6 0.60475 -0.00003 0.00000 -0.00020 -0.00020 0.60455 D7 -2.95057 -0.00001 0.00000 -0.00056 -0.00056 -2.95113 D8 1.92007 -0.00001 0.00000 -0.00054 -0.00054 1.91953 D9 -2.71592 -0.00002 0.00000 -0.00038 -0.00038 -2.71631 D10 0.01194 0.00000 0.00000 -0.00074 -0.00074 0.01120 D11 1.04395 0.00002 0.00000 -0.00083 -0.00084 1.04312 D12 2.95092 0.00004 0.00000 -0.00012 -0.00013 2.95079 D13 -0.60354 0.00002 0.00000 -0.00106 -0.00106 -0.60461 D14 -1.91800 -0.00001 0.00000 -0.00130 -0.00130 -1.91930 D15 -0.01103 0.00002 0.00000 -0.00059 -0.00059 -0.01162 D16 2.71769 -0.00001 0.00000 -0.00153 -0.00153 2.71616 D17 -0.91090 0.00003 0.00000 0.00594 0.00594 -0.90496 D18 1.22793 0.00001 0.00000 0.00548 0.00549 1.23341 D19 -3.04317 0.00001 0.00000 0.00553 0.00553 -3.03764 D20 -3.06528 0.00002 0.00000 0.00585 0.00585 -3.05943 D21 -0.92645 0.00000 0.00000 0.00540 0.00540 -0.92106 D22 1.08564 0.00000 0.00000 0.00544 0.00544 1.09107 D23 1.20970 0.00003 0.00000 0.00605 0.00605 1.21575 D24 -2.93466 0.00001 0.00000 0.00560 0.00560 -2.92907 D25 -0.92257 0.00001 0.00000 0.00564 0.00564 -0.91693 D26 0.00699 -0.00003 0.00000 -0.00665 -0.00665 0.00034 D27 1.80629 -0.00004 0.00000 -0.00515 -0.00516 1.80113 D28 -1.78001 -0.00001 0.00000 -0.00504 -0.00504 -1.78505 D29 -1.79516 -0.00001 0.00000 -0.00539 -0.00539 -1.80055 D30 0.00413 -0.00001 0.00000 -0.00390 -0.00390 0.00024 D31 2.70102 0.00002 0.00000 -0.00378 -0.00378 2.69724 D32 1.79080 -0.00002 0.00000 -0.00496 -0.00497 1.78583 D33 -2.69309 -0.00002 0.00000 -0.00347 -0.00347 -2.69656 D34 0.00380 0.00000 0.00000 -0.00336 -0.00335 0.00044 D35 0.89902 -0.00003 0.00000 0.00531 0.00531 0.90433 D36 -1.22206 0.00000 0.00000 0.00580 0.00580 -1.21626 D37 3.05377 -0.00002 0.00000 0.00520 0.00520 3.05897 D38 -1.23929 0.00000 0.00000 0.00526 0.00525 -1.23403 D39 2.92282 0.00003 0.00000 0.00574 0.00574 2.92856 D40 0.91547 0.00001 0.00000 0.00514 0.00514 0.92061 D41 3.03211 -0.00001 0.00000 0.00485 0.00485 3.03696 D42 0.91104 0.00001 0.00000 0.00533 0.00533 0.91637 D43 -1.09632 -0.00001 0.00000 0.00473 0.00473 -1.09158 D44 1.58585 -0.00001 0.00000 -0.00271 -0.00271 1.58314 D45 -1.98014 0.00000 0.00000 -0.00282 -0.00282 -1.98297 D46 -2.14107 0.00002 0.00000 -0.00121 -0.00120 -2.14227 D47 1.39389 0.00000 0.00000 -0.00077 -0.00077 1.39312 D48 0.84359 0.00002 0.00000 0.00447 0.00446 0.84805 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.009896 0.001800 NO RMS Displacement 0.002892 0.001200 NO Predicted change in Energy=-8.690550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622262 0.674798 -0.221329 2 6 0 -0.773274 0.696866 -0.290295 3 6 0 -1.521781 -0.428575 -0.002637 4 6 0 -0.902268 -0.751847 1.997898 5 6 0 0.478787 -0.774041 2.066416 6 6 0 1.302895 -0.473212 0.137078 7 1 0 1.165543 1.630775 -0.292191 8 1 0 -1.276538 1.669370 -0.412852 9 1 0 -2.611582 -0.348677 0.113481 10 1 0 -1.158004 -1.436254 -0.255484 11 1 0 -1.455194 0.138572 2.330487 12 1 0 -1.469392 -1.694259 2.024653 13 1 0 1.024362 0.098616 2.453706 14 1 0 1.009975 -1.734132 2.147240 15 1 0 0.934130 -1.469312 -0.151849 16 1 0 2.377987 -0.427557 0.359862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397413 0.000000 3 C 2.421193 1.381892 0.000000 4 C 3.047044 2.711316 2.119066 0.000000 5 C 2.711734 3.047181 2.898724 1.382932 0.000000 6 C 1.381899 2.421200 2.828481 2.898798 2.119433 7 H 1.101847 2.152023 3.398010 3.898363 3.437703 8 H 2.152044 1.101844 2.151696 3.437163 3.898487 9 H 3.408422 2.153037 1.098879 2.575913 3.680390 10 H 2.761713 2.167817 1.100765 2.368870 2.916990 11 H 3.333935 2.764996 2.401990 1.099631 2.154734 12 H 3.877097 3.400153 2.390525 1.100221 2.154981 13 H 2.765770 3.334507 3.576925 2.154751 1.099625 14 H 3.400498 3.877022 3.568786 2.154961 1.100212 15 H 2.167787 2.761653 2.671497 2.916938 2.368848 16 H 2.153031 3.408442 3.916579 3.680815 2.576692 6 7 8 9 10 6 C 0.000000 7 H 2.151719 0.000000 8 H 3.398023 2.445365 0.000000 9 H 3.916529 4.283628 2.476264 0.000000 10 H 2.671625 3.847972 3.111868 1.852525 0.000000 11 H 3.576643 3.996670 3.146612 2.547501 3.042309 12 H 3.569239 4.833891 4.158441 2.601494 2.315719 13 H 2.402360 3.147601 3.997320 4.347046 3.802402 14 H 2.390914 4.159041 4.833843 4.378508 3.249915 15 H 1.100765 3.111878 3.847922 3.728042 2.094961 16 H 1.098881 2.476272 4.283660 4.996271 3.728184 11 12 13 14 15 11 H 0.000000 12 H 1.858227 0.000000 13 H 2.482937 3.101176 0.000000 14 H 3.101234 2.482715 1.858250 0.000000 15 H 3.802125 3.250335 3.042278 2.315532 0.000000 16 H 4.347084 4.379313 2.548204 2.602559 1.852518 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 1.255610 0.698086 -0.286596 2 6 0 1.254825 -0.699327 -0.286553 3 6 0 0.382923 -1.414344 0.512298 4 6 0 -1.456259 -0.690818 -0.252136 5 6 0 -1.455897 0.692114 -0.252017 6 6 0 0.384423 1.414137 0.512121 7 1 0 1.843971 1.221690 -1.057140 8 1 0 1.842566 -1.223675 -1.057059 9 1 0 0.270551 -2.498154 0.369949 10 1 0 0.088954 -1.047426 1.507605 11 1 0 -1.301120 -1.240764 -1.191647 12 1 0 -2.001220 -1.240646 0.529652 13 1 0 -1.300697 1.242173 -1.191444 14 1 0 -2.000224 1.242068 0.530112 15 1 0 0.089936 1.047534 1.507391 16 1 0 0.273536 2.498116 0.369882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766207 3.8580240 2.4539890 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986271074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000017 -0.000137 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654682532 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051214 -0.000016471 0.000030277 2 6 -0.000043790 -0.000004390 -0.000000274 3 6 0.000002362 0.000001354 0.000026449 4 6 0.000000944 -0.000000545 -0.000024226 5 6 0.000001040 0.000005300 -0.000054873 6 6 -0.000014190 0.000012833 0.000004020 7 1 0.000000749 -0.000001806 -0.000002612 8 1 0.000001849 0.000001734 -0.000000831 9 1 -0.000012231 -0.000000567 -0.000021896 10 1 0.000005642 0.000002569 0.000002809 11 1 0.000001234 0.000000871 0.000014240 12 1 -0.000002010 -0.000001816 0.000010269 13 1 0.000001751 0.000000751 -0.000005830 14 1 0.000007112 0.000001860 0.000011559 15 1 -0.000002919 0.000000833 0.000005893 16 1 0.000001241 -0.000002511 0.000005027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054873 RMS 0.000015665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041441 RMS 0.000007998 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06307 0.00154 0.00897 0.01098 0.01178 Eigenvalues --- 0.01590 0.01933 0.02141 0.02670 0.03009 Eigenvalues --- 0.03320 0.03675 0.03919 0.04218 0.04678 Eigenvalues --- 0.04901 0.04920 0.05215 0.05941 0.06294 Eigenvalues --- 0.07348 0.07682 0.08358 0.09689 0.10966 Eigenvalues --- 0.12787 0.14808 0.16448 0.28656 0.31709 Eigenvalues --- 0.33210 0.33279 0.33497 0.33817 0.34061 Eigenvalues --- 0.34751 0.35436 0.35788 0.42451 0.49688 Eigenvalues --- 0.54066 0.619831000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R12 D31 D33 D45 1 0.56500 0.46262 0.19581 -0.18586 0.17067 D13 D16 R9 R17 R4 1 0.16719 0.15275 -0.15099 0.13825 -0.13790 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01021 0.08772 -0.00002 -0.06307 2 R2 0.06132 -0.13122 0.00000 0.00154 3 R3 0.00149 0.00595 0.00001 0.00897 4 R4 0.04827 -0.13790 0.00000 0.01098 5 R5 0.00160 0.00662 0.00000 0.01178 6 R6 -0.12115 0.56500 0.00000 0.01590 7 R7 0.00487 -0.00980 -0.00001 0.01933 8 R8 0.00597 -0.01537 0.00000 0.02141 9 R9 0.06078 -0.15099 -0.00001 0.02670 10 R10 0.00495 -0.01283 0.00000 0.03009 11 R11 0.00522 -0.01389 0.00000 0.03320 12 R12 -0.22113 0.46262 0.00001 0.03675 13 R13 0.00506 -0.00601 0.00000 0.03919 14 R14 0.00895 0.00352 -0.00001 0.04218 15 R15 0.00788 0.00262 0.00001 0.04678 16 R16 0.00487 0.00419 0.00000 0.04901 17 R17 0.36607 0.13825 0.00001 0.04920 18 A1 -0.03334 0.05051 -0.00001 0.05215 19 A2 0.01892 -0.05979 0.00002 0.05941 20 A3 -0.00752 0.01206 0.00000 0.06294 21 A4 -0.04671 0.05456 0.00001 0.07348 22 A5 0.02540 -0.05975 -0.00001 0.07682 23 A6 -0.00053 0.00834 -0.00001 0.08358 24 A7 0.09848 -0.06207 0.00000 0.09689 25 A8 -0.02203 0.04410 0.00001 0.10966 26 A9 -0.04173 0.04060 0.00002 0.12787 27 A10 0.00272 -0.05871 0.00001 0.14808 28 A11 0.07995 -0.10279 -0.00001 0.16448 29 A12 -0.00936 0.00310 0.00000 0.28656 30 A13 0.08371 -0.03275 0.00000 0.31709 31 A14 0.05794 -0.10030 -0.00001 0.33210 32 A15 0.05371 -0.09898 0.00000 0.33279 33 A16 -0.04564 0.05708 -0.00001 0.33497 34 A17 -0.03344 0.05856 0.00001 0.33817 35 A18 -0.00419 -0.02077 0.00000 0.34061 36 A19 -0.10396 0.02840 0.00001 0.34751 37 A20 -0.02392 0.04047 0.00000 0.35436 38 A21 -0.01716 0.03218 0.00001 0.35788 39 A22 0.14248 -0.08935 0.00004 0.42451 40 A23 0.15910 -0.08494 0.00003 0.49688 41 A24 -0.04067 -0.01459 0.00001 0.54066 42 A25 0.17822 -0.06038 0.00001 0.61983 43 A26 -0.06240 0.02567 0.000001000.00000 44 A27 -0.01425 0.02777 0.000001000.00000 45 A28 0.11632 -0.05063 0.000001000.00000 46 A29 -0.11933 -0.00644 0.000001000.00000 47 A30 0.00365 -0.00675 0.000001000.00000 48 A31 -0.15238 0.09651 0.000001000.00000 49 A32 -0.11455 0.06639 0.000001000.00000 50 D1 -0.05722 0.00973 0.000001000.00000 51 D2 -0.19810 0.03061 0.000001000.00000 52 D3 0.08499 -0.00909 0.000001000.00000 53 D4 -0.05589 0.01179 0.000001000.00000 54 D5 0.05624 -0.03100 0.000001000.00000 55 D6 0.29198 -0.12325 0.000001000.00000 56 D7 0.08723 0.00678 0.000001000.00000 57 D8 -0.08513 -0.01905 0.000001000.00000 58 D9 0.15061 -0.11129 0.000001000.00000 59 D10 -0.05414 0.01873 0.000001000.00000 60 D11 -0.09455 0.01504 0.000001000.00000 61 D12 -0.03362 -0.08120 0.000001000.00000 62 D13 -0.24193 0.16719 0.000001000.00000 63 D14 0.04556 0.00060 0.000001000.00000 64 D15 0.10649 -0.09563 0.000001000.00000 65 D16 -0.10182 0.15275 0.000001000.00000 66 D17 0.06062 0.02209 0.000001000.00000 67 D18 0.05710 0.03215 0.000001000.00000 68 D19 0.05447 0.00856 0.000001000.00000 69 D20 0.04841 0.01630 0.000001000.00000 70 D21 0.04490 0.02637 0.000001000.00000 71 D22 0.04227 0.00278 0.000001000.00000 72 D23 0.04038 0.03989 0.000001000.00000 73 D24 0.03687 0.04995 0.000001000.00000 74 D25 0.03424 0.02636 0.000001000.00000 75 D26 -0.03918 0.00429 0.000001000.00000 76 D27 0.05791 -0.06862 0.000001000.00000 77 D28 -0.16102 0.07605 0.000001000.00000 78 D29 -0.14586 0.12405 0.000001000.00000 79 D30 -0.04878 0.05114 0.000001000.00000 80 D31 -0.26771 0.19581 0.000001000.00000 81 D32 0.06777 -0.11295 0.000001000.00000 82 D33 0.16486 -0.18586 0.000001000.00000 83 D34 -0.05407 -0.04119 0.000001000.00000 84 D35 0.00107 -0.02669 0.000001000.00000 85 D36 0.02959 -0.03892 0.000001000.00000 86 D37 0.00937 -0.02049 0.000001000.00000 87 D38 -0.00954 -0.03869 0.000001000.00000 88 D39 0.01898 -0.05092 0.000001000.00000 89 D40 -0.00125 -0.03249 0.000001000.00000 90 D41 0.02677 -0.02163 0.000001000.00000 91 D42 0.05529 -0.03386 0.000001000.00000 92 D43 0.03506 -0.01543 0.000001000.00000 93 D44 -0.02456 0.01973 0.000001000.00000 94 D45 -0.22984 0.17067 0.000001000.00000 95 D46 -0.26736 0.12726 0.000001000.00000 96 D47 -0.06968 -0.00361 0.000001000.00000 97 D48 -0.05197 0.03100 0.000001000.00000 RFO step: Lambda0=5.757728266D-09 Lambda=-5.59229529D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022501 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64073 0.00004 0.00000 0.00018 0.00018 2.64090 R2 2.61141 -0.00003 0.00000 -0.00010 -0.00010 2.61131 R3 2.08219 0.00000 0.00000 -0.00002 -0.00002 2.08217 R4 2.61140 0.00000 0.00000 -0.00006 -0.00006 2.61134 R5 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08218 R6 4.00446 -0.00001 0.00000 0.00030 0.00030 4.00476 R7 2.07658 0.00001 0.00000 0.00000 0.00000 2.07658 R8 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R9 2.61336 0.00000 0.00000 -0.00006 -0.00006 2.61331 R10 2.07800 0.00000 0.00000 0.00000 0.00000 2.07800 R11 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R12 4.00515 -0.00003 0.00000 -0.00008 -0.00008 4.00507 R13 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R14 2.07910 0.00001 0.00000 0.00001 0.00001 2.07911 R15 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R16 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R17 4.37572 -0.00001 0.00000 0.00049 0.00049 4.37621 A1 2.11506 0.00000 0.00000 -0.00003 -0.00003 2.11504 A2 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 A3 2.08817 0.00000 0.00000 0.00005 0.00005 2.08822 A4 2.11506 0.00000 0.00000 -0.00001 -0.00001 2.11506 A5 2.06640 0.00000 0.00000 -0.00009 -0.00009 2.06631 A6 2.08814 0.00000 0.00000 0.00010 0.00010 2.08824 A7 1.73393 -0.00001 0.00000 -0.00007 -0.00007 1.73386 A8 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A9 2.11616 0.00000 0.00000 0.00000 0.00000 2.11616 A10 1.77345 0.00002 0.00000 0.00019 0.00019 1.77364 A11 1.55138 0.00000 0.00000 -0.00020 -0.00020 1.55118 A12 2.00268 0.00000 0.00000 0.00001 0.00001 2.00268 A13 1.91897 0.00000 0.00000 -0.00012 -0.00012 1.91885 A14 1.58580 0.00001 0.00000 -0.00008 -0.00008 1.58572 A15 1.57373 0.00001 0.00000 0.00008 0.00008 1.57381 A16 2.09458 0.00000 0.00000 0.00004 0.00004 2.09461 A17 2.09418 0.00000 0.00000 0.00005 0.00005 2.09423 A18 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 A19 1.91870 0.00001 0.00000 0.00012 0.00012 1.91882 A20 2.09461 0.00000 0.00000 -0.00002 -0.00002 2.09459 A21 2.09416 0.00000 0.00000 0.00010 0.00010 2.09426 A22 1.58585 -0.00001 0.00000 -0.00005 -0.00005 1.58580 A23 1.57380 0.00000 0.00000 0.00001 0.00001 1.57381 A24 2.01209 0.00000 0.00000 -0.00013 -0.00013 2.01196 A25 1.73402 -0.00001 0.00000 -0.00023 -0.00023 1.73379 A26 2.11610 0.00000 0.00000 0.00005 0.00005 2.11615 A27 2.09432 0.00000 0.00000 0.00007 0.00007 2.09439 A28 1.55103 0.00001 0.00000 0.00005 0.00005 1.55107 A29 1.77395 0.00000 0.00000 -0.00003 -0.00003 1.77392 A30 2.00266 0.00000 0.00000 -0.00003 -0.00003 2.00263 A31 1.38111 0.00000 0.00000 -0.00021 -0.00021 1.38089 A32 1.40190 -0.00001 0.00000 -0.00024 -0.00024 1.40166 D1 -0.00011 0.00001 0.00000 0.00010 0.00010 -0.00001 D2 2.96448 0.00001 0.00000 0.00015 0.00015 2.96463 D3 -2.96461 0.00000 0.00000 -0.00007 -0.00007 -2.96468 D4 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D5 -1.04279 -0.00001 0.00000 -0.00026 -0.00026 -1.04305 D6 0.60455 0.00000 0.00000 -0.00033 -0.00033 0.60422 D7 -2.95113 0.00000 0.00000 -0.00010 -0.00010 -2.95123 D8 1.91953 0.00000 0.00000 -0.00009 -0.00009 1.91944 D9 -2.71631 0.00000 0.00000 -0.00016 -0.00016 -2.71647 D10 0.01120 0.00001 0.00000 0.00007 0.00007 0.01127 D11 1.04312 0.00000 0.00000 0.00000 0.00000 1.04312 D12 2.95079 0.00001 0.00000 0.00020 0.00020 2.95099 D13 -0.60461 0.00000 0.00000 0.00029 0.00029 -0.60432 D14 -1.91930 -0.00001 0.00000 -0.00003 -0.00003 -1.91933 D15 -0.01162 0.00001 0.00000 0.00017 0.00017 -0.01146 D16 2.71616 0.00000 0.00000 0.00025 0.00025 2.71642 D17 -0.90496 0.00000 0.00000 0.00025 0.00025 -0.90471 D18 1.23341 0.00000 0.00000 0.00023 0.00023 1.23364 D19 -3.03764 0.00000 0.00000 0.00019 0.00019 -3.03745 D20 -3.05943 0.00000 0.00000 0.00019 0.00019 -3.05924 D21 -0.92106 0.00000 0.00000 0.00016 0.00016 -0.92090 D22 1.09107 0.00000 0.00000 0.00013 0.00013 1.09120 D23 1.21575 0.00000 0.00000 0.00021 0.00021 1.21596 D24 -2.92907 0.00000 0.00000 0.00019 0.00019 -2.92888 D25 -0.91693 0.00000 0.00000 0.00015 0.00015 -0.91678 D26 0.00034 0.00000 0.00000 -0.00040 -0.00040 -0.00006 D27 1.80113 0.00000 0.00000 -0.00039 -0.00039 1.80074 D28 -1.78505 -0.00001 0.00000 -0.00054 -0.00054 -1.78559 D29 -1.80055 0.00000 0.00000 -0.00024 -0.00024 -1.80079 D30 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00001 D31 2.69724 -0.00001 0.00000 -0.00038 -0.00038 2.69686 D32 1.78583 0.00001 0.00000 -0.00035 -0.00035 1.78548 D33 -2.69656 0.00001 0.00000 -0.00035 -0.00035 -2.69691 D34 0.00044 0.00000 0.00000 -0.00050 -0.00050 -0.00005 D35 0.90433 0.00000 0.00000 0.00047 0.00047 0.90480 D36 -1.21626 0.00000 0.00000 0.00043 0.00043 -1.21583 D37 3.05897 0.00000 0.00000 0.00045 0.00045 3.05943 D38 -1.23403 0.00000 0.00000 0.00049 0.00049 -1.23354 D39 2.92856 0.00000 0.00000 0.00044 0.00044 2.92901 D40 0.92061 0.00000 0.00000 0.00047 0.00047 0.92108 D41 3.03696 0.00001 0.00000 0.00061 0.00061 3.03757 D42 0.91637 0.00001 0.00000 0.00057 0.00057 0.91694 D43 -1.09158 0.00000 0.00000 0.00059 0.00059 -1.09099 D44 1.58314 0.00001 0.00000 0.00002 0.00002 1.58316 D45 -1.98297 0.00001 0.00000 -0.00010 -0.00010 -1.98307 D46 -2.14227 0.00000 0.00000 0.00008 0.00008 -2.14219 D47 1.39312 0.00000 0.00000 -0.00017 -0.00017 1.39295 D48 0.84805 0.00000 0.00000 0.00044 0.00044 0.84849 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-2.508261D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 1.4495 1.5172 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3819 1.3351 1.5171 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1018 1.1053 1.1215 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3819 1.3351 1.5137 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1018 1.1053 1.1221 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1191 2.1264 1.5171 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0989 1.0977 1.1209 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1008 1.0976 1.1221 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3829 1.3259 1.5171 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0996 1.0983 1.1215 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1002 1.0983 1.1215 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1194 2.2903 1.5137 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0996 1.0983 1.1221 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1002 1.0983 1.1209 -DE/DX = 0.0 ! ! R15 R(6,15) 1.1008 1.0976 1.1221 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0989 1.0977 1.1209 -DE/DX = 0.0 ! ! R17 R(14,15) 2.3155 1.7965 2.5123 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.1843 125.6653 112.3204 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3937 114.5154 108.9785 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6431 119.8193 109.7162 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1842 125.6653 111.7275 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3959 114.5154 109.4807 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6417 119.8193 109.0034 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.3467 86.1757 111.7319 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9973 121.909 109.67 -DE/DX = 0.0 ! ! A9 A(2,3,10) 121.2472 123.1366 109.0001 -DE/DX = 0.0 ! ! A10 A(4,3,9) 101.6112 102.9873 109.5922 -DE/DX = 0.0 ! ! A11 A(4,3,10) 88.8875 81.347 109.4813 -DE/DX = 0.0 ! ! A12 A(9,3,10) 114.7449 114.9544 107.2575 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9486 96.8643 112.3217 -DE/DX = 0.0 ! ! A14 A(3,4,11) 90.8597 87.2866 109.7134 -DE/DX = 0.0 ! ! A15 A(3,4,12) 90.1681 85.3043 108.9738 -DE/DX = 0.0 ! ! A16 A(5,4,11) 120.0103 122.718 108.9826 -DE/DX = 0.0 ! ! A17 A(5,4,12) 119.9876 122.7159 109.715 -DE/DX = 0.0 ! ! A18 A(11,4,12) 115.2808 114.5661 106.9913 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9333 128.0149 111.7308 -DE/DX = 0.0 ! ! A20 A(4,5,13) 120.0124 122.7159 109.4844 -DE/DX = 0.0 ! ! A21 A(4,5,14) 119.9864 122.718 109.5965 -DE/DX = 0.0 ! ! A22 A(6,5,13) 90.8624 71.6887 108.994 -DE/DX = 0.0 ! ! A23 A(6,5,14) 90.1721 69.4183 109.6622 -DE/DX = 0.0 ! ! A24 A(13,5,14) 115.2842 114.5661 107.2654 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.3519 74.9938 111.7346 -DE/DX = 0.0 ! ! A26 A(1,6,15) 121.2437 123.1366 109.4838 -DE/DX = 0.0 ! ! A27 A(1,6,16) 119.996 121.909 109.5953 -DE/DX = 0.0 ! ! A28 A(5,6,15) 88.8673 75.4364 108.9972 -DE/DX = 0.0 ! ! A29 A(5,6,16) 101.6399 122.3614 109.6638 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.7441 114.9544 107.2584 -DE/DX = 0.0 ! ! A31 A(5,14,15) 79.1315 100.99 58.8669 -DE/DX = 0.0 ! ! A32 A(6,15,14) 80.3229 93.6459 59.2662 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0061 0.0001 -29.8968 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.8523 -179.9999 90.9524 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.8597 -179.9998 -151.6889 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0013 0.0001 -30.8398 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -59.7476 -60.9294 -29.9363 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 34.6384 0.0001 90.9117 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -169.0873 -180.0 -151.7013 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 109.9811 119.0706 91.4346 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) -155.6329 -180.0 -147.7175 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 0.6415 -0.0001 -30.3305 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 59.7662 77.0731 62.373 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 169.0681 179.9999 -175.9028 -DE/DX = 0.0 ! ! D13 D(1,2,3,10) -34.6413 0.0 -58.7549 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -109.9678 -102.9269 -58.7536 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.6659 0.0 62.9706 -DE/DX = 0.0 ! ! D16 D(8,2,3,10) 155.6247 -179.9999 -179.8814 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -51.8504 -54.0059 -29.9422 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 70.6692 68.631 91.4327 -DE/DX = 0.0 ! ! D19 D(2,3,4,12) -174.0441 -176.4395 -151.7305 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -175.2923 -175.8926 -151.7113 -DE/DX = 0.0 ! ! D21 D(9,3,4,11) -52.7728 -53.2557 -30.3363 -DE/DX = 0.0 ! ! D22 D(9,3,4,12) 62.514 61.6738 86.5004 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) 69.6573 70.3505 90.906 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) -167.8231 -167.0127 -147.7191 -DE/DX = 0.0 ! ! D25 D(10,3,4,12) -52.5364 -52.0831 -30.8823 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0196 -0.4293 -29.8918 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) 103.1973 91.1856 90.9502 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) -102.2758 -88.8157 -151.6532 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -103.1641 -91.6133 -151.6841 -DE/DX = 0.0 ! ! D30 D(11,4,5,13) 0.0137 0.0016 -30.8422 -DE/DX = 0.0 ! ! D31 D(11,4,5,14) 154.5405 -179.9998 86.5544 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 102.3208 88.3862 91.4732 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -154.5015 -179.9988 -147.6848 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 0.0254 -0.0002 -30.2882 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 51.8145 57.3664 62.3688 -DE/DX = 0.0 ! ! D36 D(4,5,6,15) -69.6864 -73.5054 -58.7619 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 175.2664 175.9204 -175.9056 -DE/DX = 0.0 ! ! D38 D(13,5,6,1) -70.7047 -60.2731 -58.7582 -DE/DX = 0.0 ! ! D39 D(13,5,6,15) 167.7944 168.8551 -179.8889 -DE/DX = 0.0 ! ! D40 D(13,5,6,16) 52.7471 58.2809 62.9674 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 174.005 173.4246 -175.9077 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) 52.5041 42.5529 62.9616 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) -62.5431 -68.0213 -54.1821 -DE/DX = 0.0 ! ! D44 D(4,5,14,15) 90.7072 98.6886 96.9248 -DE/DX = 0.0 ! ! D45 D(13,5,14,15) -113.6156 -81.3127 -144.2973 -DE/DX = 0.0 ! ! D46 D(1,6,15,14) -122.7429 -83.5395 -148.3047 -DE/DX = 0.0 ! ! D47 D(16,6,15,14) 79.8199 96.4606 92.851 -DE/DX = 0.0 ! ! D48 D(5,14,15,6) 48.5898 52.8814 40.5006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622262 0.674798 -0.221329 2 6 0 -0.773274 0.696866 -0.290295 3 6 0 -1.521781 -0.428575 -0.002637 4 6 0 -0.902268 -0.751847 1.997898 5 6 0 0.478787 -0.774041 2.066416 6 6 0 1.302895 -0.473212 0.137078 7 1 0 1.165543 1.630775 -0.292191 8 1 0 -1.276538 1.669370 -0.412852 9 1 0 -2.611582 -0.348677 0.113481 10 1 0 -1.158004 -1.436254 -0.255484 11 1 0 -1.455194 0.138572 2.330487 12 1 0 -1.469392 -1.694259 2.024653 13 1 0 1.024362 0.098616 2.453706 14 1 0 1.009975 -1.734132 2.147240 15 1 0 0.934130 -1.469312 -0.151849 16 1 0 2.377987 -0.427557 0.359862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397413 0.000000 3 C 2.421193 1.381892 0.000000 4 C 3.047044 2.711316 2.119066 0.000000 5 C 2.711734 3.047181 2.898724 1.382932 0.000000 6 C 1.381899 2.421200 2.828481 2.898798 2.119433 7 H 1.101847 2.152023 3.398010 3.898363 3.437703 8 H 2.152044 1.101844 2.151696 3.437163 3.898487 9 H 3.408422 2.153037 1.098879 2.575913 3.680390 10 H 2.761713 2.167817 1.100765 2.368870 2.916990 11 H 3.333935 2.764996 2.401990 1.099631 2.154734 12 H 3.877097 3.400153 2.390525 1.100221 2.154981 13 H 2.765770 3.334507 3.576925 2.154751 1.099625 14 H 3.400498 3.877022 3.568786 2.154961 1.100212 15 H 2.167787 2.761653 2.671497 2.916938 2.368848 16 H 2.153031 3.408442 3.916579 3.680815 2.576692 6 7 8 9 10 6 C 0.000000 7 H 2.151719 0.000000 8 H 3.398023 2.445365 0.000000 9 H 3.916529 4.283628 2.476264 0.000000 10 H 2.671625 3.847972 3.111868 1.852525 0.000000 11 H 3.576643 3.996670 3.146612 2.547501 3.042309 12 H 3.569239 4.833891 4.158441 2.601494 2.315719 13 H 2.402360 3.147601 3.997320 4.347046 3.802402 14 H 2.390914 4.159041 4.833843 4.378508 3.249915 15 H 1.100765 3.111878 3.847922 3.728042 2.094961 16 H 1.098881 2.476272 4.283660 4.996271 3.728184 11 12 13 14 15 11 H 0.000000 12 H 1.858227 0.000000 13 H 2.482937 3.101176 0.000000 14 H 3.101234 2.482715 1.858250 0.000000 15 H 3.802125 3.250335 3.042278 2.315532 0.000000 16 H 4.347084 4.379313 2.548204 2.602559 1.852518 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 1.255610 0.698086 -0.286596 2 6 0 1.254825 -0.699327 -0.286553 3 6 0 0.382923 -1.414344 0.512298 4 6 0 -1.456259 -0.690818 -0.252136 5 6 0 -1.455897 0.692114 -0.252017 6 6 0 0.384423 1.414137 0.512121 7 1 0 1.843971 1.221690 -1.057140 8 1 0 1.842566 -1.223675 -1.057059 9 1 0 0.270551 -2.498154 0.369949 10 1 0 0.088954 -1.047426 1.507605 11 1 0 -1.301120 -1.240764 -1.191647 12 1 0 -2.001220 -1.240646 0.529652 13 1 0 -1.300697 1.242173 -1.191444 14 1 0 -2.000224 1.242068 0.530112 15 1 0 0.089936 1.047534 1.507391 16 1 0 0.273536 2.498116 0.369882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766207 3.8580240 2.4539890 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17081 -1.10550 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212122 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169182 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878544 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878541 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890066 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891998 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891979 0.000000 0.000000 0.000000 14 H 0.000000 0.895387 0.000000 0.000000 15 H 0.000000 0.000000 0.890077 0.000000 16 H 0.000000 0.000000 0.000000 0.897622 Mulliken charges: 1 1 C -0.165100 2 C -0.165126 3 C -0.169129 4 C -0.212123 5 C -0.212122 6 C -0.169182 7 H 0.121456 8 H 0.121459 9 H 0.102374 10 H 0.109934 11 H 0.108002 12 H 0.104623 13 H 0.108021 14 H 0.104613 15 H 0.109923 16 H 0.102378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043644 2 C -0.043667 3 C 0.043179 4 C 0.000501 5 C 0.000512 6 C 0.043119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1264 Tot= 0.5606 N-N= 1.421986271074D+02 E-N=-2.403649456311D+02 KE=-2.140085599357D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FTS|RAM1|ZDO|C6H10|JL8913|07-Mar-2016|0 ||# opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity||TS opt+freq via start and end molecule group AM1||0,1|C,0.6222615724,0.6747984917, -0.2213290416|C,-0.7732742953,0.6968658598,-0.2902948433|C,-1.52178052 99,-0.4285748127,-0.002637247|C,-0.9022679891,-0.7518469554,1.99789807 86|C,0.4787867812,-0.7740410072,2.0664164565|C,1.30289513,-0.473211735 1,0.1370784443|H,1.1655433431,1.6307745302,-0.2921912357|H,-1.27653810 78,1.6693704472,-0.4128521242|H,-2.6115818593,-0.3486765086,0.11348090 47|H,-1.1580042243,-1.4362543782,-0.2554840176|H,-1.455193822,0.138572 4171,2.3304868785|H,-1.4693916498,-1.6942590229,2.0246532198|H,1.02436 18733,0.0986162181,2.4537062116|H,1.0099745173,-1.7341316301,2.1472401 536|H,0.9341302083,-1.4693122226,-0.1518485216|H,2.3779867317,-0.42755 68912,0.3598620235||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RM SD=8.476e-009|RMSF=1.567e-005|Dipole=-0.0103562,-0.1548519,0.1567051|P G=C01 [X(C6H10)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 16:50:04 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" ------------------------------------------------ TS opt+freq via start and end molecule group AM1 ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6222615724,0.6747984917,-0.2213290416 C,0,-0.7732742953,0.6968658598,-0.2902948433 C,0,-1.5217805299,-0.4285748127,-0.002637247 C,0,-0.9022679891,-0.7518469554,1.9978980786 C,0,0.4787867812,-0.7740410072,2.0664164565 C,0,1.30289513,-0.4732117351,0.1370784443 H,0,1.1655433431,1.6307745302,-0.2921912357 H,0,-1.2765381078,1.6693704472,-0.4128521242 H,0,-2.6115818593,-0.3486765086,0.1134809047 H,0,-1.1580042243,-1.4362543782,-0.2554840176 H,0,-1.455193822,0.1385724171,2.3304868785 H,0,-1.4693916498,-1.6942590229,2.0246532198 H,0,1.0243618733,0.0986162181,2.4537062116 H,0,1.0099745173,-1.7341316301,2.1472401536 H,0,0.9341302083,-1.4693122226,-0.1518485216 H,0,2.3779867317,-0.4275568912,0.3598620235 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3819 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1191 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3829 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1194 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.3155 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.1843 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3937 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.6431 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1842 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3959 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6417 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 99.3467 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.9973 calculate D2E/DX2 analytically ! ! A9 A(2,3,10) 121.2472 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 101.6112 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 88.8875 calculate D2E/DX2 analytically ! ! A12 A(9,3,10) 114.7449 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.9486 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 90.8597 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 90.1681 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 120.0103 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 119.9876 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 115.2808 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9333 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 120.0124 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 119.9864 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 90.8624 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 90.1721 calculate D2E/DX2 analytically ! ! A24 A(13,5,14) 115.2842 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.3519 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 121.2437 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 119.996 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 88.8673 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 101.6399 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.7441 calculate D2E/DX2 analytically ! ! A31 A(5,14,15) 79.1315 calculate D2E/DX2 analytically ! ! A32 A(6,15,14) 80.3229 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0061 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.8523 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.8597 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -59.7476 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,15) 34.6384 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -169.0873 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 109.9811 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,15) -155.6329 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 0.6415 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 59.7662 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0681 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,10) -34.6413 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -109.9678 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.6659 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,10) 155.6247 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -51.8504 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) 70.6692 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,12) -174.0441 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -175.2923 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,11) -52.7728 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,12) 62.514 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) 69.6573 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,11) -167.8231 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,12) -52.5364 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0196 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,13) 103.1973 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) -102.2758 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -103.1641 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,13) 0.0137 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,14) 154.5405 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) 102.3208 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,13) -154.5015 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 0.0254 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 51.8145 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,15) -69.6864 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 175.2664 calculate D2E/DX2 analytically ! ! D38 D(13,5,6,1) -70.7047 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,15) 167.7944 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,16) 52.7471 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) 174.005 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,15) 52.5041 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,16) -62.5431 calculate D2E/DX2 analytically ! ! D44 D(4,5,14,15) 90.7072 calculate D2E/DX2 analytically ! ! D45 D(13,5,14,15) -113.6156 calculate D2E/DX2 analytically ! ! D46 D(1,6,15,14) -122.7429 calculate D2E/DX2 analytically ! ! D47 D(16,6,15,14) 79.8199 calculate D2E/DX2 analytically ! ! D48 D(5,14,15,6) 48.5898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622262 0.674798 -0.221329 2 6 0 -0.773274 0.696866 -0.290295 3 6 0 -1.521781 -0.428575 -0.002637 4 6 0 -0.902268 -0.751847 1.997898 5 6 0 0.478787 -0.774041 2.066416 6 6 0 1.302895 -0.473212 0.137078 7 1 0 1.165543 1.630775 -0.292191 8 1 0 -1.276538 1.669370 -0.412852 9 1 0 -2.611582 -0.348677 0.113481 10 1 0 -1.158004 -1.436254 -0.255484 11 1 0 -1.455194 0.138572 2.330487 12 1 0 -1.469392 -1.694259 2.024653 13 1 0 1.024362 0.098616 2.453706 14 1 0 1.009975 -1.734132 2.147240 15 1 0 0.934130 -1.469312 -0.151849 16 1 0 2.377987 -0.427557 0.359862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397413 0.000000 3 C 2.421193 1.381892 0.000000 4 C 3.047044 2.711316 2.119066 0.000000 5 C 2.711734 3.047181 2.898724 1.382932 0.000000 6 C 1.381899 2.421200 2.828481 2.898798 2.119433 7 H 1.101847 2.152023 3.398010 3.898363 3.437703 8 H 2.152044 1.101844 2.151696 3.437163 3.898487 9 H 3.408422 2.153037 1.098879 2.575913 3.680390 10 H 2.761713 2.167817 1.100765 2.368870 2.916990 11 H 3.333935 2.764996 2.401990 1.099631 2.154734 12 H 3.877097 3.400153 2.390525 1.100221 2.154981 13 H 2.765770 3.334507 3.576925 2.154751 1.099625 14 H 3.400498 3.877022 3.568786 2.154961 1.100212 15 H 2.167787 2.761653 2.671497 2.916938 2.368848 16 H 2.153031 3.408442 3.916579 3.680815 2.576692 6 7 8 9 10 6 C 0.000000 7 H 2.151719 0.000000 8 H 3.398023 2.445365 0.000000 9 H 3.916529 4.283628 2.476264 0.000000 10 H 2.671625 3.847972 3.111868 1.852525 0.000000 11 H 3.576643 3.996670 3.146612 2.547501 3.042309 12 H 3.569239 4.833891 4.158441 2.601494 2.315719 13 H 2.402360 3.147601 3.997320 4.347046 3.802402 14 H 2.390914 4.159041 4.833843 4.378508 3.249915 15 H 1.100765 3.111878 3.847922 3.728042 2.094961 16 H 1.098881 2.476272 4.283660 4.996271 3.728184 11 12 13 14 15 11 H 0.000000 12 H 1.858227 0.000000 13 H 2.482937 3.101176 0.000000 14 H 3.101234 2.482715 1.858250 0.000000 15 H 3.802125 3.250335 3.042278 2.315532 0.000000 16 H 4.347084 4.379313 2.548204 2.602559 1.852518 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 1.255610 0.698086 -0.286596 2 6 0 1.254825 -0.699327 -0.286553 3 6 0 0.382923 -1.414344 0.512298 4 6 0 -1.456259 -0.690818 -0.252136 5 6 0 -1.455897 0.692114 -0.252017 6 6 0 0.384423 1.414137 0.512121 7 1 0 1.843971 1.221690 -1.057140 8 1 0 1.842566 -1.223675 -1.057059 9 1 0 0.270551 -2.498154 0.369949 10 1 0 0.088954 -1.047426 1.507605 11 1 0 -1.301120 -1.240764 -1.191647 12 1 0 -2.001220 -1.240646 0.529652 13 1 0 -1.300697 1.242173 -1.191444 14 1 0 -2.000224 1.242068 0.530112 15 1 0 0.089936 1.047534 1.507391 16 1 0 0.273536 2.498116 0.369882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766207 3.8580240 2.4539890 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986271074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_butadiene+ethene_AM1_v2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654682532 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17081 -1.10550 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212122 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169182 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878544 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878541 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890066 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891998 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891979 0.000000 0.000000 0.000000 14 H 0.000000 0.895387 0.000000 0.000000 15 H 0.000000 0.000000 0.890077 0.000000 16 H 0.000000 0.000000 0.000000 0.897622 Mulliken charges: 1 1 C -0.165100 2 C -0.165126 3 C -0.169129 4 C -0.212123 5 C -0.212122 6 C -0.169182 7 H 0.121456 8 H 0.121459 9 H 0.102374 10 H 0.109934 11 H 0.108002 12 H 0.104623 13 H 0.108021 14 H 0.104613 15 H 0.109923 16 H 0.102378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043644 2 C -0.043667 3 C 0.043179 4 C 0.000501 5 C 0.000512 6 C 0.043119 APT charges: 1 1 C -0.168847 2 C -0.168955 3 C -0.032816 4 C -0.129064 5 C -0.129014 6 C -0.032888 7 H 0.101524 8 H 0.101533 9 H 0.067312 10 H 0.044908 11 H 0.052421 12 H 0.064613 13 H 0.052457 14 H 0.064589 15 H 0.044883 16 H 0.067305 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067323 2 C -0.067422 3 C 0.079404 4 C -0.012029 5 C -0.011969 6 C 0.079301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1264 Tot= 0.5606 N-N= 1.421986271074D+02 E-N=-2.403649456344D+02 KE=-2.140085599307D+01 Exact polarizability: 66.774 0.003 74.361 -8.387 0.004 41.025 Approx polarizability: 55.360 0.001 63.270 -7.295 0.004 28.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.3964 -1.8071 -0.0470 -0.0342 -0.0031 1.1048 Low frequencies --- 4.2599 147.2425 246.6551 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3277338 1.4045837 1.2373214 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.3964 147.2424 246.6550 Red. masses -- 6.2250 1.9526 4.8570 Frc consts -- 3.3548 0.0249 0.1741 IR Inten -- 5.6102 0.2689 0.3404 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 2 6 0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 3 6 -0.31 0.09 -0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 4 6 0.29 -0.13 0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 5 6 0.29 0.13 0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 6 6 -0.31 -0.09 -0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 7 1 0.12 0.05 0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 8 1 0.12 -0.05 0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 9 1 -0.08 0.05 -0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 10 1 0.27 -0.08 0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 11 1 -0.22 0.06 -0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 12 1 -0.21 0.06 -0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 13 1 -0.22 -0.06 -0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 14 1 -0.21 -0.06 -0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 15 1 0.27 0.08 0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 16 1 -0.08 -0.05 -0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3622 389.5734 422.1169 Red. masses -- 2.8222 2.8252 2.0650 Frc consts -- 0.1233 0.2526 0.2168 IR Inten -- 0.4643 0.0433 2.4943 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 2 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 3 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 0.04 0.00 0.05 4 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 6 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 7 1 0.38 -0.02 0.23 0.11 0.12 0.04 0.39 0.00 0.35 8 1 0.38 0.02 0.23 0.11 -0.12 0.04 -0.39 0.01 -0.35 9 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 0.02 0.47 -0.02 0.28 0.02 0.12 11 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 12 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 13 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 14 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 -0.28 0.02 -0.12 16 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 7 8 9 A A A Frequencies -- 505.9779 629.6183 685.4552 Red. masses -- 3.5558 2.0820 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8473 0.5517 1.2956 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 3 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 -0.01 4 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 5 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 6 6 -0.13 0.00 -0.08 0.01 -0.07 -0.07 0.00 0.00 -0.01 7 1 0.25 0.06 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 8 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 9 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 10 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 11 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 12 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 13 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 14 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 15 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.5131 816.7555 876.3702 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2647 0.3652 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.07 0.02 0.02 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 3 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 4 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 5 6 0.02 0.00 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 6 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 7 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 8 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 9 1 0.35 -0.11 0.30 0.44 -0.13 0.30 0.01 0.00 0.02 10 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 11 1 -0.01 -0.01 0.02 0.04 -0.02 0.03 -0.09 0.42 -0.26 12 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 13 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 -0.09 -0.42 -0.26 14 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 15 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 16 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.1488 923.2163 938.4501 Red. masses -- 1.2160 1.1515 1.0718 Frc consts -- 0.6013 0.5783 0.5561 IR Inten -- 2.3545 29.1538 0.9478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 4 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 5 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 6 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 7 1 -0.08 -0.02 -0.07 -0.38 -0.05 -0.32 -0.01 0.02 0.03 8 1 -0.08 0.02 -0.07 -0.38 0.05 -0.32 0.01 0.02 -0.03 9 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 10 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.03 11 1 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 12 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 13 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 14 1 0.28 0.05 0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 15 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 0.05 0.00 0.02 16 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 16 17 18 A A A Frequencies -- 984.3536 992.5158 1046.3882 Red. masses -- 1.4584 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6438 2.4842 1.3729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 3 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.02 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 6 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 7 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 8 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 9 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 10 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 11 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 12 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 13 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 14 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 15 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 16 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5074 1100.5885 1101.0962 Red. masses -- 1.5749 1.2091 1.3575 Frc consts -- 1.0995 0.8629 0.9697 IR Inten -- 0.1030 34.7059 0.5717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 2 6 0.01 -0.06 -0.08 0.00 -0.02 -0.03 -0.02 0.04 0.01 3 6 0.04 0.09 0.05 0.05 -0.01 0.04 0.06 -0.06 0.03 4 6 0.04 -0.01 0.01 0.03 0.00 0.02 0.08 -0.02 0.03 5 6 -0.04 -0.01 -0.01 0.05 0.01 0.02 -0.07 -0.01 -0.02 6 6 -0.04 0.09 -0.05 0.07 0.02 0.05 -0.04 -0.06 -0.02 7 1 -0.01 -0.21 -0.02 0.01 0.03 0.00 0.00 0.14 0.04 8 1 0.01 -0.21 0.02 0.01 -0.06 0.01 0.00 0.13 -0.04 9 1 0.21 0.11 -0.36 -0.22 0.04 -0.13 -0.41 0.00 0.00 10 1 -0.37 -0.22 0.02 -0.31 0.03 -0.09 -0.28 0.19 -0.16 11 1 -0.19 0.01 -0.04 -0.31 0.10 -0.10 -0.35 0.05 -0.09 12 1 -0.12 0.04 -0.06 -0.28 0.08 -0.14 -0.31 0.11 -0.15 13 1 0.20 0.01 0.04 -0.38 -0.11 -0.12 0.26 0.03 0.06 14 1 0.12 0.04 0.06 -0.34 -0.10 -0.17 0.23 0.09 0.11 15 1 0.37 -0.22 -0.02 -0.36 -0.07 -0.12 0.20 0.18 0.13 16 1 -0.21 0.11 0.36 -0.31 -0.04 -0.12 0.34 -0.01 -0.03 22 23 24 A A A Frequencies -- 1170.6453 1208.3345 1268.0081 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0807 0.2401 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 3 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 4 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 7 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 8 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 9 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 11 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 12 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 13 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 14 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 15 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 16 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.6623 1370.8244 1393.0523 Red. masses -- 1.1968 1.2483 1.1026 Frc consts -- 1.2921 1.3821 1.2607 IR Inten -- 0.0220 0.4072 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 2 6 -0.04 0.02 0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 3 6 0.02 0.02 -0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 4 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 5 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 6 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 7 1 -0.09 0.13 0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 8 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 9 1 0.10 0.03 -0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 10 1 0.16 0.19 -0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 11 1 0.07 0.38 -0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 12 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 13 1 0.07 -0.38 -0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 14 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 15 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 16 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 28 29 30 A A A Frequencies -- 1395.5834 1484.0569 1540.6336 Red. masses -- 1.1157 1.8386 3.7965 Frc consts -- 1.2803 2.3858 5.3093 IR Inten -- 0.2950 0.9719 3.6777 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 2 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 3 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 4 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 5 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 6 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.03 -0.01 7 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 8 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 9 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 10 1 0.08 0.17 -0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 11 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 12 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 13 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 14 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 15 1 -0.08 0.17 0.04 0.02 -0.42 -0.07 0.19 0.02 0.08 16 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.6087 1720.4695 3144.6973 Red. masses -- 6.6513 8.8683 1.0978 Frc consts -- 11.1875 15.4663 6.3964 IR Inten -- 3.8897 0.0625 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 3 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 4 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 5 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 6 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 7 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 8 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 9 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 10 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 11 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 12 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 13 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 14 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.24 -0.26 -0.34 15 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 16 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 34 35 36 A A A Frequencies -- 3149.2046 3150.6724 3174.2328 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5810 IR Inten -- 3.0327 0.7892 7.6402 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 6 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 7 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.04 -0.03 0.05 8 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.03 0.03 0.04 9 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 10 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 11 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 12 1 -0.02 -0.03 0.04 -0.08 -0.09 0.11 0.28 0.30 -0.40 13 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 14 1 -0.02 0.03 0.03 0.08 -0.09 -0.11 0.28 -0.30 -0.40 15 1 0.16 0.18 -0.53 0.14 0.15 -0.45 0.00 0.00 -0.01 16 1 -0.04 0.31 -0.02 -0.04 0.27 -0.02 -0.01 0.05 -0.01 37 38 39 A A A Frequencies -- 3174.5861 3183.4470 3187.2479 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4834 6.2887 IR Inten -- 12.3515 42.2059 18.2975 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 3 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 6 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 7 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 8 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 9 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 10 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 -0.02 0.03 0.06 11 1 0.00 -0.01 -0.02 -0.01 0.02 0.04 -0.09 0.28 0.49 12 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 13 1 0.00 -0.01 0.03 -0.01 -0.02 0.04 -0.09 -0.28 0.49 14 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 15 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 -0.02 -0.03 0.06 16 1 0.03 -0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.9232 3197.8911 3198.5798 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3563 6.3321 IR Inten -- 2.1335 4.4064 40.7639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 4 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 5 6 0.01 -0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 6 6 -0.01 0.03 0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 7 1 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 8 1 -0.01 0.01 0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 9 1 -0.05 -0.45 -0.07 0.07 0.60 0.09 -0.04 -0.38 -0.05 10 1 -0.07 0.10 0.25 0.08 -0.12 -0.29 -0.06 0.09 0.22 11 1 -0.05 0.17 0.29 -0.01 0.02 0.05 0.06 -0.19 -0.34 12 1 0.14 0.14 -0.21 0.04 0.04 -0.05 -0.18 -0.18 0.27 13 1 0.05 0.17 -0.29 -0.01 -0.03 0.06 -0.06 -0.19 0.34 14 1 -0.14 0.14 0.21 0.04 -0.04 -0.06 0.18 -0.18 -0.27 15 1 0.07 0.11 -0.25 0.08 0.13 -0.29 0.06 0.09 -0.21 16 1 0.05 -0.46 0.07 0.06 -0.61 0.09 0.04 -0.36 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.35952 467.78900 735.43166 X 0.99964 0.00023 -0.02693 Y -0.00023 1.00000 0.00002 Z 0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37662 3.85802 2.45399 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.9 (Joules/Mol) 88.86828 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.88 391.87 560.51 607.33 (Kelvin) 727.99 905.88 986.22 1049.61 1175.13 1260.90 1318.13 1328.30 1350.22 1416.26 1428.01 1505.52 1566.12 1583.50 1584.23 1684.30 1738.52 1824.38 1947.62 1972.31 2004.29 2007.93 2135.22 2216.63 2430.97 2475.37 4524.51 4531.00 4533.11 4567.01 4567.52 4580.26 4585.73 4598.21 4601.05 4602.04 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207946D-51 -51.682049 -119.002315 Total V=0 0.287591D+14 13.458775 30.989975 Vib (Bot) 0.527683D-64 -64.277627 -148.004705 Vib (Bot) 1 0.137820D+01 0.139311 0.320775 Vib (Bot) 2 0.792521D+00 -0.100989 -0.232536 Vib (Bot) 3 0.708718D+00 -0.149526 -0.344297 Vib (Bot) 4 0.460981D+00 -0.336317 -0.774398 Vib (Bot) 5 0.415300D+00 -0.381639 -0.878755 Vib (Bot) 6 0.323095D+00 -0.490669 -1.129808 Vib (V=0) 0.729789D+01 0.863197 1.987585 Vib (V=0) 1 0.196609D+01 0.293604 0.676048 Vib (V=0) 2 0.143706D+01 0.157476 0.362602 Vib (V=0) 3 0.136734D+01 0.135877 0.312868 Vib (V=0) 4 0.118008D+01 0.071910 0.165579 Vib (V=0) 5 0.114998D+01 0.060690 0.139744 Vib (V=0) 6 0.109531D+01 0.039536 0.091035 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134828D+06 5.129781 11.811756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051214 -0.000016470 0.000030275 2 6 -0.000043790 -0.000004391 -0.000000273 3 6 0.000002362 0.000001354 0.000026450 4 6 0.000000945 -0.000000545 -0.000024225 5 6 0.000001042 0.000005300 -0.000054874 6 6 -0.000014190 0.000012834 0.000004019 7 1 0.000000749 -0.000001806 -0.000002612 8 1 0.000001849 0.000001735 -0.000000831 9 1 -0.000012230 -0.000000567 -0.000021896 10 1 0.000005642 0.000002569 0.000002809 11 1 0.000001233 0.000000872 0.000014239 12 1 -0.000002010 -0.000001816 0.000010269 13 1 0.000001751 0.000000751 -0.000005830 14 1 0.000007112 0.000001860 0.000011559 15 1 -0.000002919 0.000000833 0.000005893 16 1 0.000001241 -0.000002511 0.000005027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054874 RMS 0.000015665 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041441 RMS 0.000007998 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 --- -0.08918 0.00161 0.00861 0.01102 0.01119 Eigenvalues --- 0.01398 0.01746 0.02157 0.02281 0.02641 Eigenvalues --- 0.02821 0.03045 0.03234 0.03474 0.04058 Eigenvalues --- 0.04529 0.04662 0.04785 0.05298 0.05374 Eigenvalues --- 0.05662 0.06251 0.06707 0.08430 0.11340 Eigenvalues --- 0.11596 0.11651 0.15534 0.31023 0.33514 Eigenvalues --- 0.34594 0.34670 0.35412 0.35997 0.36144 Eigenvalues --- 0.36439 0.37052 0.37118 0.46217 0.60094 Eigenvalues --- 0.60405 0.72303 Eigenvectors required to have negative eigenvalues: R6 R12 D31 D33 D13 1 0.59100 0.51911 0.17849 -0.16014 0.15517 R9 D6 D16 D9 R1 1 -0.15173 -0.14360 0.14166 -0.13656 0.13211 Angle between quadratic step and forces= 65.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024334 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64073 0.00004 0.00000 0.00012 0.00012 2.64085 R2 2.61141 -0.00003 0.00000 -0.00007 -0.00007 2.61134 R3 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R4 2.61140 0.00000 0.00000 -0.00006 -0.00006 2.61134 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 4.00446 -0.00001 0.00000 0.00037 0.00037 4.00483 R7 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R8 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.61336 0.00000 0.00000 -0.00003 -0.00003 2.61333 R10 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R11 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R12 4.00515 -0.00003 0.00000 -0.00032 -0.00032 4.00483 R13 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R14 2.07910 0.00001 0.00000 0.00001 0.00001 2.07911 R15 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R16 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R17 4.37572 -0.00001 0.00000 0.00035 0.00035 4.37608 A1 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A2 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A3 2.08817 0.00000 0.00000 0.00004 0.00004 2.08820 A4 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A5 2.06640 0.00000 0.00000 -0.00005 -0.00005 2.06635 A6 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A7 1.73393 -0.00001 0.00000 -0.00013 -0.00013 1.73379 A8 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A9 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A10 1.77345 0.00002 0.00000 0.00047 0.00047 1.77392 A11 1.55138 0.00000 0.00000 -0.00031 -0.00031 1.55107 A12 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A13 1.91897 0.00000 0.00000 -0.00012 -0.00012 1.91884 A14 1.58580 0.00001 0.00000 -0.00002 -0.00002 1.58578 A15 1.57373 0.00001 0.00000 0.00014 0.00014 1.57387 A16 2.09458 0.00000 0.00000 -0.00002 -0.00002 2.09455 A17 2.09418 0.00000 0.00000 0.00006 0.00006 2.09424 A18 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 A19 1.91870 0.00001 0.00000 0.00014 0.00014 1.91884 A20 2.09461 0.00000 0.00000 -0.00006 -0.00006 2.09455 A21 2.09416 0.00000 0.00000 0.00008 0.00008 2.09424 A22 1.58585 -0.00001 0.00000 -0.00007 -0.00007 1.58578 A23 1.57380 0.00000 0.00000 0.00007 0.00007 1.57387 A24 2.01209 0.00000 0.00000 -0.00010 -0.00010 2.01199 A25 1.73402 -0.00001 0.00000 -0.00022 -0.00022 1.73379 A26 2.11610 0.00000 0.00000 0.00005 0.00005 2.11615 A27 2.09432 0.00000 0.00000 0.00006 0.00006 2.09438 A28 1.55103 0.00001 0.00000 0.00005 0.00005 1.55107 A29 1.77395 0.00000 0.00000 -0.00003 -0.00003 1.77392 A30 2.00266 0.00000 0.00000 -0.00002 -0.00002 2.00265 A31 1.38111 0.00000 0.00000 -0.00026 -0.00026 1.38085 A32 1.40190 -0.00001 0.00000 -0.00023 -0.00023 1.40167 D1 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D2 2.96448 0.00001 0.00000 0.00018 0.00018 2.96467 D3 -2.96461 0.00000 0.00000 -0.00005 -0.00005 -2.96467 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -1.04279 -0.00001 0.00000 -0.00029 -0.00029 -1.04308 D6 0.60455 0.00000 0.00000 -0.00037 -0.00037 0.60419 D7 -2.95113 0.00000 0.00000 -0.00013 -0.00013 -2.95126 D8 1.91953 0.00000 0.00000 -0.00013 -0.00013 1.91940 D9 -2.71631 0.00000 0.00000 -0.00021 -0.00021 -2.71651 D10 0.01120 0.00001 0.00000 0.00003 0.00003 0.01123 D11 1.04312 0.00000 0.00000 -0.00003 -0.00003 1.04308 D12 2.95079 0.00001 0.00000 0.00046 0.00046 2.95126 D13 -0.60461 0.00000 0.00000 0.00042 0.00042 -0.60419 D14 -1.91930 -0.00001 0.00000 -0.00010 -0.00010 -1.91940 D15 -0.01162 0.00001 0.00000 0.00039 0.00039 -0.01123 D16 2.71616 0.00000 0.00000 0.00035 0.00035 2.71651 D17 -0.90496 0.00000 0.00000 0.00021 0.00021 -0.90475 D18 1.23341 0.00000 0.00000 0.00015 0.00015 1.23356 D19 -3.03764 0.00000 0.00000 0.00012 0.00012 -3.03753 D20 -3.05943 0.00000 0.00000 0.00007 0.00007 -3.05936 D21 -0.92106 0.00000 0.00000 0.00001 0.00001 -0.92105 D22 1.09107 0.00000 0.00000 -0.00003 -0.00003 1.09105 D23 1.21575 0.00000 0.00000 0.00013 0.00013 1.21588 D24 -2.92907 0.00000 0.00000 0.00007 0.00007 -2.92900 D25 -0.91693 0.00000 0.00000 0.00004 0.00004 -0.91690 D26 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D27 1.80113 0.00000 0.00000 -0.00036 -0.00036 1.80077 D28 -1.78505 -0.00001 0.00000 -0.00057 -0.00057 -1.78562 D29 -1.80055 0.00000 0.00000 -0.00022 -0.00022 -1.80077 D30 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D31 2.69724 -0.00001 0.00000 -0.00045 -0.00045 2.69679 D32 1.78583 0.00001 0.00000 -0.00021 -0.00021 1.78562 D33 -2.69656 0.00001 0.00000 -0.00023 -0.00023 -2.69679 D34 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D35 0.90433 0.00000 0.00000 0.00041 0.00041 0.90475 D36 -1.21626 0.00000 0.00000 0.00037 0.00037 -1.21588 D37 3.05897 0.00000 0.00000 0.00038 0.00038 3.05936 D38 -1.23403 0.00000 0.00000 0.00047 0.00047 -1.23356 D39 2.92856 0.00000 0.00000 0.00043 0.00043 2.92900 D40 0.92061 0.00000 0.00000 0.00044 0.00044 0.92105 D41 3.03696 0.00001 0.00000 0.00057 0.00057 3.03753 D42 0.91637 0.00001 0.00000 0.00053 0.00053 0.91690 D43 -1.09158 0.00000 0.00000 0.00054 0.00054 -1.09105 D44 1.58314 0.00001 0.00000 0.00008 0.00008 1.58322 D45 -1.98297 0.00001 0.00000 -0.00011 -0.00011 -1.98308 D46 -2.14227 0.00000 0.00000 0.00008 0.00008 -2.14219 D47 1.39312 0.00000 0.00000 -0.00016 -0.00016 1.39295 D48 0.84805 0.00000 0.00000 0.00038 0.00038 0.84843 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-3.764170D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1191 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1008 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3829 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1002 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1194 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1002 -DE/DX = 0.0 ! ! R15 R(6,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R17 R(14,15) 2.3155 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.1843 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3937 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6431 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1842 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3959 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6417 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.3467 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9973 -DE/DX = 0.0 ! ! A9 A(2,3,10) 121.2472 -DE/DX = 0.0 ! ! A10 A(4,3,9) 101.6112 -DE/DX = 0.0 ! ! A11 A(4,3,10) 88.8875 -DE/DX = 0.0 ! ! A12 A(9,3,10) 114.7449 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9486 -DE/DX = 0.0 ! ! A14 A(3,4,11) 90.8597 -DE/DX = 0.0 ! ! A15 A(3,4,12) 90.1681 -DE/DX = 0.0 ! ! A16 A(5,4,11) 120.0103 -DE/DX = 0.0 ! ! A17 A(5,4,12) 119.9876 -DE/DX = 0.0 ! ! A18 A(11,4,12) 115.2808 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9333 -DE/DX = 0.0 ! ! A20 A(4,5,13) 120.0124 -DE/DX = 0.0 ! ! A21 A(4,5,14) 119.9864 -DE/DX = 0.0 ! ! A22 A(6,5,13) 90.8624 -DE/DX = 0.0 ! ! A23 A(6,5,14) 90.1721 -DE/DX = 0.0 ! ! A24 A(13,5,14) 115.2842 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.3519 -DE/DX = 0.0 ! ! A26 A(1,6,15) 121.2437 -DE/DX = 0.0 ! ! A27 A(1,6,16) 119.996 -DE/DX = 0.0 ! ! A28 A(5,6,15) 88.8673 -DE/DX = 0.0 ! ! A29 A(5,6,16) 101.6399 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.7441 -DE/DX = 0.0 ! ! A31 A(5,14,15) 79.1315 -DE/DX = 0.0 ! ! A32 A(6,15,14) 80.3229 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0061 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.8523 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.8597 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -59.7476 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 34.6384 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -169.0873 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 109.9811 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) -155.6329 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 0.6415 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 59.7662 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 169.0681 -DE/DX = 0.0 ! ! D13 D(1,2,3,10) -34.6413 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -109.9678 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.6659 -DE/DX = 0.0 ! ! D16 D(8,2,3,10) 155.6247 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -51.8504 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 70.6692 -DE/DX = 0.0 ! ! D19 D(2,3,4,12) -174.0441 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -175.2923 -DE/DX = 0.0 ! ! D21 D(9,3,4,11) -52.7728 -DE/DX = 0.0 ! ! D22 D(9,3,4,12) 62.514 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) 69.6573 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) -167.8231 -DE/DX = 0.0 ! ! D25 D(10,3,4,12) -52.5364 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0196 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) 103.1973 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) -102.2758 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -103.1641 -DE/DX = 0.0 ! ! D30 D(11,4,5,13) 0.0137 -DE/DX = 0.0 ! ! D31 D(11,4,5,14) 154.5405 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 102.3208 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -154.5015 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 0.0254 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 51.8145 -DE/DX = 0.0 ! ! D36 D(4,5,6,15) -69.6864 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 175.2664 -DE/DX = 0.0 ! ! D38 D(13,5,6,1) -70.7047 -DE/DX = 0.0 ! ! D39 D(13,5,6,15) 167.7944 -DE/DX = 0.0 ! ! D40 D(13,5,6,16) 52.7471 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 174.005 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) 52.5041 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) -62.5431 -DE/DX = 0.0 ! ! D44 D(4,5,14,15) 90.7072 -DE/DX = 0.0 ! ! D45 D(13,5,14,15) -113.6156 -DE/DX = 0.0 ! ! D46 D(1,6,15,14) -122.7429 -DE/DX = 0.0 ! ! D47 D(16,6,15,14) 79.8199 -DE/DX = 0.0 ! ! D48 D(5,14,15,6) 48.5898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RAM1|ZDO|C6H10|JL8913|07-Mar-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||TS o pt+freq via start and end molecule group AM1||0,1|C,0.6222615724,0.674 7984917,-0.2213290416|C,-0.7732742953,0.6968658598,-0.2902948433|C,-1. 5217805299,-0.4285748127,-0.002637247|C,-0.9022679891,-0.7518469554,1. 9978980786|C,0.4787867812,-0.7740410072,2.0664164565|C,1.30289513,-0.4 732117351,0.1370784443|H,1.1655433431,1.6307745302,-0.2921912357|H,-1. 2765381078,1.6693704472,-0.4128521242|H,-2.6115818593,-0.3486765086,0. 1134809047|H,-1.1580042243,-1.4362543782,-0.2554840176|H,-1.455193822, 0.1385724171,2.3304868785|H,-1.4693916498,-1.6942590229,2.0246532198|H ,1.0243618733,0.0986162181,2.4537062116|H,1.0099745173,-1.7341316301,2 .1472401536|H,0.9341302083,-1.4693122226,-0.1518485216|H,2.3779867317, -0.4275568912,0.3598620235||Version=EM64W-G09RevD.01|State=1-A|HF=0.11 16547|RMSD=1.508e-009|RMSF=1.567e-005|ZeroPoint=0.1416206|Thermal=0.14 77978|Dipole=-0.0103561,-0.1548519,0.1567051|DipoleDeriv=-0.1447326,-0 .0320286,-0.0463943,0.020683,-0.1053178,0.0295695,0.1627908,-0.0383276 ,-0.2564908,-0.1340209,0.0364953,0.0593642,-0.0223375,-0.1058528,0.025 9161,-0.151794,-0.0299237,-0.2669923,-0.0427773,-0.0031386,0.0064039,0 .0609045,-0.0781604,0.0079806,0.0009188,-0.0089886,0.0224892,-0.073928 1,-0.0051439,-0.0929746,-0.0845905,-0.100738,-0.0111854,0.0955175,0.04 36169,-0.2125248,-0.0722051,-0.0002199,0.1064008,0.0843974,-0.1034373, -0.0060264,-0.0802985,0.0466538,-0.2114,-0.0433507,0.0028939,-0.012631 4,-0.0624012,-0.0763816,0.0021886,-0.0076662,-0.0085612,0.021069,0.063 2618,0.0445885,-0.0267132,0.0427497,0.1078451,-0.0180001,-0.0268882,-0 .0033964,0.1334652,0.056066,-0.0424376,0.0185354,-0.0391719,0.1105389, -0.0227998,0.0191462,-0.0084386,0.1379942,0.1127584,0.0140642,0.026300 9,-0.0074563,0.0194043,-0.0117296,-0.0326027,0.0021476,0.069774,-0.012 4139,-0.0156521,-0.0035508,0.0475032,0.0693301,0.0217169,0.0074005,0.0 086237,0.0778065,0.0468219,-0.0149072,-0.0145281,-0.0534801,0.0249222, 0.0520119,-0.0137096,-0.012267,0.0855201,0.0494515,0.0283325,-0.011655 5,0.0450425,0.061358,-0.064239,0.0289302,0.0058386,0.0830291,0.0464939 ,0.0153432,0.012329,0.0473979,0.0228211,0.0566083,0.0093322,-0.0111383 ,0.0880548,0.0493212,-0.0284137,0.0063093,-0.0380277,0.06359,-0.068680 7,-0.0319945,0.0040023,0.0808557,-0.0122058,0.0173014,-0.0046789,-0.04 68329,0.0702639,0.0170845,-0.0159191,0.0105871,0.076592,0.1114556,-0.0 170783,-0.0225144,0.0056144,0.0197044,-0.0103118,0.0368357,-0.0004479, 0.0707562|Polar=74.3259882,0.4563098,55.5713169,0.8509,-15.2687913,52. 2631287|HyperPolar=0.6969925,0.7498679,0.6339486,11.9129873,-4.456612, -0.2721326,-9.8565115,1.047635,4.6836671,-28.5082393|PG=C01 [X(C6H10)] |NImag=1||0.76855124,-0.01930994,0.73097085,0.05614935,-0.11967849,0.1 8555824,-0.37663081,-0.06000690,-0.00187604,0.77582648,0.06830249,-0.1 0195392,0.00719264,0.02962254,0.72944956,-0.02865870,0.00127553,-0.067 17149,-0.00148543,-0.11632628,0.17984355,-0.07081018,-0.03554208,0.005 59782,-0.19642480,-0.20117325,0.05639069,0.66428003,-0.09913116,0.0304 9558,-0.00764516,-0.12305804,-0.34340489,0.06718289,0.13019015,0.69613 392,0.09377356,-0.04192227,0.02050562,-0.04787639,0.01407916,-0.060025 35,-0.10535856,0.04693266,0.07002937,-0.08182533,0.04555259,-0.0138084 4,0.08617803,0.05036320,-0.01020659,-0.01340639,-0.06308456,0.10425322 ,0.72483125,0.01210590,-0.00871426,0.00608647,-0.01752826,-0.01330258, 0.00976425,-0.00010940,0.00241346,-0.02200124,0.02211668,0.55733748,-0 .07282545,0.04212959,-0.01626680,0.08656816,0.05915654,-0.02260707,0.0 0205837,-0.06605600,0.09153035,-0.12172681,0.08419437,0.08754489,0.091 27335,-0.05928529,0.02188368,-0.09158108,-0.04689399,0.00661276,-0.001 53636,0.06326072,-0.10421411,-0.42617385,-0.01106371,0.07517882,0.6925 9276,0.01328204,-0.01204298,0.01077298,-0.01012507,-0.00689106,0.00465 577,0.00151459,0.00702025,-0.01017299,0.02142588,-0.08202219,0.0070959 1,-0.03503089,0.55915394,-0.07334361,0.05621918,-0.02890551,0.06663931 ,0.03532724,-0.00833759,-0.01057318,-0.04147052,0.06182225,-0.10550467 ,0.00835925,-0.11880793,0.18451213,0.07656655,0.11809087,-0.18449049,0 .19387330,-0.06687553,-0.05569914,0.04224214,-0.01345735,-0.00504702,0 .00085732,0.00421758,-0.01403872,0.00015945,0.00172877,0.00030678,0.00 236530,-0.01316296,0.62946475,0.11073337,-0.35331713,0.08071324,0.1022 8914,0.02608280,0.00262100,-0.00733940,-0.04165558,0.05357451,-0.05833 701,0.00897995,-0.04772017,0.06954383,0.00026389,-0.05919963,-0.132291 92,0.70439979,0.03576937,0.03233468,-0.06204536,-0.10275170,-0.0349559 0,0.00981501,0.00484509,0.05395585,-0.07924948,0.09637007,-0.01343783, 0.07240663,-0.11400347,-0.01839022,0.07981955,0.16232610,0.02962043,0. 09663647,-0.10208568,-0.11614050,0.00765470,-0.03019221,-0.02876158,0. 00105884,-0.00337302,0.00134210,-0.00124556,0.00071353,0.00002361,0.00 049325,-0.00069293,-0.00001458,0.00039926,0.00741779,0.01174166,-0.001 47297,0.12983930,-0.11748210,-0.24111531,0.01535835,-0.00919385,-0.002 00944,0.00073725,0.00021831,-0.00001171,0.00092901,-0.00045989,0.00022 043,-0.00059654,0.00114187,-0.00008435,-0.00078169,-0.00616756,-0.0388 1306,0.00681468,0.13037175,0.28297819,0.00207439,0.01780789,-0.0442277 3,0.00419038,0.00012651,0.00535967,-0.00114708,-0.00163951,0.00793124, -0.00379352,0.00044215,-0.00324491,0.00471196,0.00056972,-0.00358653,0 .00208432,0.00687264,0.01056542,-0.00642356,-0.02383471,0.02607232,-0. 02811567,0.02943900,-0.00439670,-0.09349067,0.10918646,-0.01221143,0.0 0724502,-0.01381737,0.00137936,-0.00025379,-0.00003617,-0.00009353,0.0 0036503,-0.00007137,-0.00015396,-0.00354088,-0.00106294,0.00013997,-0. 00076085,0.00021891,-0.00000808,0.11970007,0.00991067,-0.00323152,0.00 176909,0.11075504,-0.24828488,0.02695284,0.00401562,-0.03857316,0.0072 7129,-0.00104713,-0.00004938,-0.00088225,0.00050544,0.00020648,-0.0005 3861,-0.00019741,0.00003282,0.00088622,-0.00015068,0.00044473,-0.00031 333,-0.12226432,0.29096856,-0.00752046,0.00319046,0.00450605,-0.006554 43,0.02908668,-0.04565564,-0.00220163,0.00567066,0.01050256,-0.0043631 9,0.00071372,-0.00406625,0.00416687,0.00031121,-0.00288383,-0.00004123 ,-0.00177877,0.00805746,0.00007635,-0.00029648,-0.00154713,0.01512843, -0.03666032,0.02822264,-0.00068348,-0.00122345,0.00150217,-0.02608602, -0.00853108,0.00454110,-0.31053003,0.01978799,0.03187970,-0.00386304,0 .00110808,-0.00334839,0.00039935,0.00003351,-0.00052453,-0.00007923,-0 .00028108,0.00036029,-0.00025229,0.00000771,-0.00007781,0.00010450,-0. 00041778,-0.00030405,0.35639146,-0.00111032,-0.00287746,0.00085283,-0. 02973009,-0.00178845,0.00392434,0.02459676,-0.04090001,-0.00308190,0.0 0106842,0.00013845,0.00095381,-0.00022325,-0.00002642,0.00022906,0.000 27532,0.00011257,-0.00012806,-0.00060957,0.00006216,-0.00015786,-0.000 56893,-0.00011890,0.00013044,-0.01889279,0.05100597,-0.00124503,0.0036 6973,0.00505573,0.01144334,0.00179220,0.00259013,0.02812436,-0.0039540 7,-0.03681559,-0.00985026,0.00182962,-0.00460985,0.00249078,0.00042971 ,-0.00292763,-0.00084092,-0.00129017,0.00151418,0.00045792,-0.00008417 ,-0.00013122,-0.00008383,-0.00032646,-0.00222563,-0.03693070,0.0010514 1,0.03317383,-0.00359555,0.00128382,-0.00117058,0.01156722,-0.01355222 ,-0.00234124,-0.06977042,0.08026052,0.02452086,-0.00184367,-0.00024361 ,-0.00487200,0.00256459,0.00023126,-0.00237038,-0.00185227,-0.00346673 ,0.00171847,0.00006298,0.00009193,0.00020217,-0.00107207,-0.00115349,0 .00178242,-0.01517149,0.02515786,0.00743184,0.08172310,0.00069949,-0.0 0085305,0.00055212,0.00049271,-0.03780641,-0.00234521,0.08359593,-0.26 485956,-0.05633776,-0.00061104,-0.00025930,-0.00475067,-0.00018913,-0. 00000122,0.00020229,-0.00053620,0.00071724,-0.00045384,0.00009042,0.00 003146,0.00023406,-0.00154129,-0.00146793,-0.00015372,0.00837574,-0.00 549564,-0.00296438,-0.08951423,0.30968187,-0.01310717,0.00642261,-0.00 443231,0.01605510,0.01580586,0.00278350,0.02128643,-0.07585417,-0.0286 7939,-0.01507442,-0.00326467,-0.02974624,0.01302805,0.00116501,-0.0095 3453,-0.00041110,-0.00770274,0.01110564,0.00004413,-0.00010593,-0.0006 2190,0.00063922,0.00173484,0.00399667,0.00352081,-0.00376161,0.0047050 6,-0.02604977,0.06573679,0.04952584,0.00092177,-0.00033722,-0.00012844 ,-0.00074004,-0.00068919,0.00036734,0.00107364,0.00079053,-0.00091456, -0.10436505,0.10817614,0.04345405,-0.03053355,0.02792180,0.00893307,-0 .00043871,0.00071311,-0.00104512,-0.00003995,-0.00003794,0.00006882,0. 00001709,0.00002240,0.00003473,-0.00015478,-0.00009905,-0.00046894,-0. 00006927,0.00004486,0.00006177,0.13078795,-0.00125159,0.00051511,-0.00 013002,0.00111946,0.00104909,0.00036138,-0.00019942,-0.00031062,-0.000 93678,0.10961542,-0.22199513,-0.06866287,0.01154675,-0.00022329,-0.003 15373,-0.00022280,-0.00103894,0.00176486,0.00002535,0.00007933,-0.0000 3362,-0.00000959,0.00004951,-0.00011774,-0.00017399,0.00003589,-0.0001 2221,0.00000854,-0.00009454,0.00005623,-0.12796492,0.24896157,0.008971 34,-0.00505505,0.00193885,-0.00965874,-0.00585661,-0.00044648,0.000335 30,0.00255384,-0.02777120,0.05955649,-0.07281830,-0.04427885,-0.011283 94,-0.00318153,0.01196974,0.00087836,0.00612638,-0.00972359,-0.0000676 9,0.00006603,0.00034566,-0.00000648,0.00005738,0.00048970,-0.00029513, -0.00017558,-0.00033234,0.00012384,0.00008745,0.00083733,-0.04800906,0 .07995188,0.06081968,0.00090183,-0.00024674,0.00000327,-0.00090040,-0. 00060711,0.00012826,0.00103992,0.00042054,-0.00095750,-0.10756758,-0.1 1787533,0.00606409,-0.03101033,-0.02918091,-0.00049136,-0.00043588,0.0 0053315,-0.00106712,-0.00004204,-0.00003482,0.00004340,0.00000177,0.00 002589,0.00005933,-0.00011556,0.00017645,-0.00029758,0.00019978,0.0000 2731,0.00038035,0.00685980,0.00793897,0.00023640,0.13432715,-0.0017384 6,0.00103463,-0.00035113,0.00206387,0.00115719,-0.00007371,-0.00004856 ,-0.00502135,0.00904096,-0.12446324,-0.24177414,-0.00085378,-0.0067537 8,-0.00076200,-0.00124315,-0.00000618,-0.00102577,0.00140399,0.0000022 3,-0.00007911,-0.00009230,0.00002376,-0.00005431,-0.00010311,0.0002181 9,-0.00018993,0.00017628,-0.00014470,0.00029160,0.00005465,-0.00822040 ,-0.02773064,-0.00237892,0.13839213,0.27331352,0.00964086,-0.00477007, 0.00126869,-0.00988444,-0.00589570,0.00051912,0.00046682,0.01656470,-0 .02280676,0.02101540,0.00326665,-0.01964223,-0.01447872,-0.00153683,0. 01252553,0.00073149,0.00639616,-0.00989538,-0.00012516,-0.00000698,0.0 0045891,0.00000606,0.00017183,0.00060894,-0.00022311,0.00016678,-0.000 30617,0.00061244,0.00045030,-0.00115773,-0.00257336,-0.00839840,0.0039 5393,-0.00431516,-0.00578375,0.03241588,-0.00164790,0.00135191,-0.0004 7616,0.00186912,0.00079366,0.00011546,-0.00058684,-0.00133485,0.002013 96,-0.03155767,-0.02643980,-0.01332017,-0.10026203,-0.10425434,-0.0510 7087,0.00070882,-0.00108015,0.00371232,0.00002433,-0.00002704,-0.00008 456,-0.00003573,0.00003510,-0.00010794,-0.00002662,0.00000444,-0.00018 131,-0.00004156,0.00001350,-0.00021605,-0.00019322,-0.00022503,0.00062 371,-0.00303041,0.00059362,-0.00101132,0.12843518,-0.00108359,0.001054 05,0.00026364,0.00123436,0.00046001,-0.00001067,0.00003312,-0.00101367 ,0.00173431,-0.01018865,0.00100279,-0.00388151,-0.10606355,-0.21507902 ,-0.07788212,0.00025332,-0.00029034,-0.00097404,0.00002207,0.00004976, -0.00011419,-0.00001838,0.00007890,-0.00003322,-0.00004258,0.00002172, -0.00007445,0.00001296,-0.00003089,-0.00019017,0.00016210,0.00036537,0 .00081848,0.00048195,0.00031799,-0.00106525,0.12319092,0.24084645,0.00 935763,-0.00606045,0.00046148,-0.00914242,-0.00471593,0.00105383,0.000 22167,0.00603965,-0.00961418,0.00687303,-0.00617059,0.01177737,-0.0672 9882,-0.08135627,-0.05530425,0.00256614,0.00244206,-0.02741544,-0.0000 3786,0.00005555,0.00048188,0.00003202,0.00006811,0.00034262,0.00002538 ,-0.00001513,0.00026353,0.00024605,-0.00008258,0.00128723,-0.00031125, 0.00081290,-0.00307258,0.00029496,-0.00007326,0.00371905,0.05712246,0. 09075696,0.07126809,-0.00186985,0.00128280,-0.00036872,0.00193090,0.00 068830,0.00005007,-0.00060173,-0.00117871,0.00203503,-0.03086945,0.030 16343,-0.00390113,-0.09647392,0.11234679,-0.01385269,0.00065942,-0.002 24338,0.00357720,0.00001225,-0.00004467,-0.00012167,-0.00004391,0.0000 3441,-0.00009624,-0.00001366,-0.00000531,-0.00019338,-0.00000925,0.000 01568,-0.00019564,-0.00306269,-0.00026457,-0.00097081,-0.00021613,0.00 002150,0.00062153,0.00660972,-0.00817127,-0.00003896,0.12384283,-0.001 96678,0.00119143,-0.00026528,0.00175274,0.00096528,-0.00017921,-0.0001 4579,-0.00099712,0.00135008,0.00779104,-0.00195073,-0.00047198,0.11933 384,-0.24941812,0.01148061,-0.00102883,-0.00496400,0.00891245,-0.00001 547,-0.00005255,-0.00010220,0.00000570,-0.00008034,-0.00009005,0.00002 945,-0.00000529,-0.00001451,-0.00006581,0.00003859,-0.00020439,-0.0004 7572,0.00034785,-0.00010808,-0.00004754,0.00049061,0.00048386,0.007310 23,-0.02771677,-0.00161582,-0.13238225,0.28203916,0.00944664,-0.006100 53,0.00144982,-0.00971224,-0.00441011,0.00031087,0.00039271,0.00630765 ,-0.00974700,0.01008139,0.00101362,0.01356542,-0.02864961,0.01540078,- 0.02313158,0.00238788,0.01638577,-0.02244879,-0.00005959,0.00016928,0. 00059554,0.00007496,-0.00000688,0.00046159,0.00006027,-0.00004108,0.00 030750,0.00026062,-0.00001441,0.00130557,0.00030278,-0.00112223,0.0037 2448,-0.00030228,0.00050066,-0.00326686,0.00255429,-0.00928734,0.00419 351,0.01337603,-0.01939802,0.03417582,0.01314439,0.01031557,0.00327407 ,-0.00508376,-0.00177851,0.00112533,-0.00144568,0.00428191,-0.00298192 ,0.00348144,-0.00046157,0.00366734,-0.00401775,0.00067136,0.00726400,- 0.06981564,-0.07851628,-0.03023696,-0.00070612,0.00095633,-0.00225362, 0.00007434,-0.00008214,-0.00012546,0.00012252,-0.00009749,-0.00002825, -0.00280844,-0.00091354,-0.00001093,-0.00002550,0.00000606,-0.00037826 ,0.00001224,0.00008707,-0.00038946,-0.00004430,-0.00001522,-0.00020884 ,0.00028653,0.00013941,-0.00045319,0.08175604,-0.00184826,-0.03814812, -0.00254436,-0.00063560,-0.00078255,0.00044824,0.00064893,0.00057475,- 0.00031944,0.00007495,0.00000534,0.00011919,0.00117051,-0.00030001,-0. 00485657,-0.08376423,-0.25970653,-0.06371179,0.00152655,-0.00154976,0. 00006295,-0.00011448,0.00003744,0.00022909,0.00005597,-0.00002313,-0.0 0010386,0.00100690,0.00013281,0.00004333,-0.00000550,-0.00003052,-0.00 007354,-0.00001346,0.00003667,-0.00000524,-0.00005467,-0.00009276,0.00 008781,-0.00007122,0.00028834,0.00046335,0.08976075,0.30401664,-0.0145 1999,0.01747443,0.00154428,0.01324337,0.00585507,-0.00301390,-0.001078 51,-0.00730950,0.01084418,-0.01169485,0.00152541,-0.01046919,0.0175193 7,-0.00373305,-0.02752355,-0.02762084,-0.08290562,-0.03378257,-0.00105 259,0.00186668,0.00371388,0.00002173,-0.00011421,-0.00063985,-0.000024 45,0.00005623,-0.00011484,-0.00014293,-0.00004957,-0.00126747,0.000079 27,-0.00019457,0.00127032,0.00006073,-0.00020075,0.00128811,-0.0001478 5,0.00005787,0.00081235,-0.00023459,0.00007977,-0.00124361,0.03115945, 0.07365230,0.05515547,-0.02303832,0.00899498,-0.00696444,-0.00054370,0 .00078635,-0.00202929,-0.00010620,0.00041341,-0.00052328,0.00056021,-0 .00009541,0.00087506,-0.00522008,-0.00111542,0.00330008,-0.30311948,-0 .01093588,-0.05824292,0.00007524,0.00044089,0.00053456,-0.00019392,0.0 0000856,0.00006645,-0.00004113,0.00005753,0.00017137,0.00011630,-0.000 04995,0.00004891,-0.00003741,0.00005156,-0.00005540,-0.00002413,-0.000 02717,-0.00009414,-0.00022084,0.00019224,0.00029888,-0.00018107,-0.000 23405,0.00023959,-0.01493042,-0.00773744,-0.00556706,0.34690542,0.0298 8969,-0.00300912,0.00705308,0.00094649,-0.00294089,0.00101145,-0.00025 542,0.00010956,-0.00013969,0.00018345,-0.00003086,0.00022651,-0.000999 50,0.00020545,0.00074200,-0.01581109,-0.03977787,-0.00364155,0.0005467 9,-0.00015023,0.00017184,0.00063089,0.00004251,-0.00009884,-0.00005385 ,0.00004871,-0.00001448,0.00008707,-0.00002442,0.00006415,-0.00000121, 0.00002028,-0.00001399,0.00000970,-0.00000466,-0.00003787,0.00012272,0 .00002674,-0.00017316,-0.00019172,-0.00017607,0.00013967,-0.02435373,- 0.00445796,-0.00606073,0.00924974,0.05011907,-0.01396251,0.00306147,0. 00076139,0.00080174,0.00373719,0.00498276,0.00064002,-0.00127782,0.001 54146,-0.00212539,0.00049684,-0.00308446,0.00982269,0.00140299,-0.0032 8430,-0.05451080,-0.00415399,-0.04536185,0.00030065,-0.00029029,-0.002 16520,-0.00046782,-0.00006952,-0.00017001,-0.00016133,-0.00000364,-0.0 0014655,0.00004781,-0.00011041,-0.00010708,0.00014862,-0.00007483,0.00 027517,0.00015999,-0.00002290,0.00031711,0.00047435,-0.00011811,-0.000 25463,0.00031416,0.00014258,-0.00025208,-0.00942296,-0.00349106,0.0034 2662,0.06794144,0.00077165,0.04352181||-0.00005121,0.00001647,-0.00003 028,0.00004379,0.00000439,0.00000027,-0.00000236,-0.00000135,-0.000026 45,-0.00000094,0.00000055,0.00002423,-0.00000104,-0.00000530,0.0000548 7,0.00001419,-0.00001283,-0.00000402,-0.00000075,0.00000181,0.00000261 ,-0.00000185,-0.00000173,0.00000083,0.00001223,0.00000057,0.00002190,- 0.00000564,-0.00000257,-0.00000281,-0.00000123,-0.00000087,-0.00001424 ,0.00000201,0.00000182,-0.00001027,-0.00000175,-0.00000075,0.00000583, -0.00000711,-0.00000186,-0.00001156,0.00000292,-0.00000083,-0.00000589 ,-0.00000124,0.00000251,-0.00000503|||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 16:50:09 2016.