Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QS T2first.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/5=1,10=4,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- QST2first --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95642 -0.21892 0.1464 C -1.87024 0.45409 -0.16908 C -0.54395 -0.16993 -0.52724 C 0.54397 0.17004 0.52733 C 1.87026 -0.45407 0.16925 C 2.95638 0.21881 -0.1467 H -3.87306 0.2747 0.40767 H -1.89016 1.53083 -0.16514 H 1.89032 -1.53081 0.16633 H 2.97507 1.29326 -0.15474 H 3.87302 -0.27492 -0.40773 H -2.9752 -1.29338 0.15369 H -0.21027 0.19699 -1.49288 H -0.64949 -1.24697 -0.60192 H 0.64956 1.24707 0.60198 H 0.21024 -0.19684 1.49298 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54397 0.17004 0.52733 C 1.87026 -0.45407 0.16925 C 2.95638 0.21881 -0.1467 C -2.95642 -0.21892 0.1464 C -1.87024 0.45409 -0.16908 C -0.54395 -0.16993 -0.52724 H 0.21024 -0.19684 1.49298 H 1.89032 -1.53081 0.16633 H -1.89016 1.53083 -0.16514 H -0.64949 -1.24697 -0.60192 H -0.21027 0.19699 -1.49288 H 0.64956 1.24707 0.60198 H 3.87302 -0.27492 -0.40773 H 2.97507 1.29326 -0.15474 H -2.9752 -1.29338 0.15369 H -3.87306 0.2747 0.40767 Iteration 1 RMS(Cart)= 0.13957890 RMS(Int)= 0.97699454 Iteration 2 RMS(Cart)= 0.12906473 RMS(Int)= 0.93133647 Iteration 3 RMS(Cart)= 0.10888298 RMS(Int)= 0.89372268 Iteration 4 RMS(Cart)= 0.08970854 RMS(Int)= 0.86528226 Iteration 5 RMS(Cart)= 0.07072615 RMS(Int)= 0.84310702 Iteration 6 RMS(Cart)= 0.06275257 RMS(Int)= 0.82566206 Iteration 7 RMS(Cart)= 0.05674353 RMS(Int)= 0.81260274 Iteration 8 RMS(Cart)= 0.05206616 RMS(Int)= 0.80306683 Iteration 9 RMS(Cart)= 0.04900972 RMS(Int)= 0.79637991 Iteration 10 RMS(Cart)= 0.04660281 RMS(Int)= 0.79124684 Iteration 11 RMS(Cart)= 0.04999836 RMS(Int)= 0.77815745 Iteration 12 RMS(Cart)= 0.04389249 RMS(Int)= 0.77125176 Iteration 13 RMS(Cart)= 0.04160581 RMS(Int)= 0.76783778 Iteration 14 RMS(Cart)= 0.03891188 RMS(Int)= 0.76660251 Iteration 15 RMS(Cart)= 0.03651828 RMS(Int)= 0.76689420 Iteration 16 RMS(Cart)= 0.02418996 RMS(Int)= 0.76649090 Iteration 17 RMS(Cart)= 0.04390890 RMS(Int)= 0.75809654 Iteration 18 RMS(Cart)= 0.02058961 RMS(Int)= 0.75497085 Iteration 19 RMS(Cart)= 0.00959112 RMS(Int)= 0.75396927 Iteration 20 RMS(Cart)= 0.00650697 RMS(Int)= 0.75347399 Iteration 21 RMS(Cart)= 0.00434779 RMS(Int)= 0.75322047 Iteration 22 RMS(Cart)= 0.00283286 RMS(Int)= 0.75308553 Iteration 23 RMS(Cart)= 0.00182655 RMS(Int)= 0.75301050 Iteration 24 RMS(Cart)= 0.00117231 RMS(Int)= 0.75296702 Iteration 25 RMS(Cart)= 0.00075078 RMS(Int)= 0.75294092 Iteration 26 RMS(Cart)= 0.00048025 RMS(Int)= 0.75292482 Iteration 27 RMS(Cart)= 0.00030697 RMS(Int)= 0.75291468 Iteration 28 RMS(Cart)= 0.00019611 RMS(Int)= 0.75290822 Iteration 29 RMS(Cart)= 0.00012523 RMS(Int)= 0.75290406 Iteration 30 RMS(Cart)= 0.00007995 RMS(Int)= 0.75290138 Iteration 31 RMS(Cart)= 0.00005102 RMS(Int)= 0.75289963 Iteration 32 RMS(Cart)= 0.00003256 RMS(Int)= 0.75289850 Iteration 33 RMS(Cart)= 0.00002077 RMS(Int)= 0.75289777 Iteration 34 RMS(Cart)= 0.00001325 RMS(Int)= 0.75289729 Iteration 35 RMS(Cart)= 0.00000845 RMS(Int)= 0.75289699 Iteration 36 RMS(Cart)= 0.00000539 RMS(Int)= 0.75289679 Iteration 37 RMS(Cart)= 0.00000344 RMS(Int)= 0.75289666 Iteration 38 RMS(Cart)= 0.00000219 RMS(Int)= 0.75289657 Iteration 39 RMS(Cart)= 0.00000140 RMS(Int)= 0.75289652 Iteration 40 RMS(Cart)= 0.00000089 RMS(Int)= 0.75289648 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.75289646 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.75289645 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.75289644 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.75289643 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.75289643 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.75289643 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.75289642 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.75289642 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.75289642 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6634 0.1821 0.1762 0.9674 2 11.2178 7.0934 -4.1417 -4.1244 0.9958 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0096 0.0096 5 2.8514 2.6450 -0.1821 -0.2063 1.1331 6 2.0351 2.0351 0.0000 0.0000 7 2.9344 7.0813 4.1417 4.1469 1.0013 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6453 -0.1821 -0.2061 1.1315 11 2.0499 2.0403 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6633 0.1821 0.1761 0.9672 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5124 0.9934 0.7155 0.4810 0.6722 18 2.1270 1.9200 -0.1038 -0.2070 1.9938 19 2.1262 2.2641 -0.1035 0.1379 -1.3320 20 2.5476 2.2396 -0.3283 -0.3080 0.9381 21 1.6624 1.6210 0.1236 -0.0414 -0.3349 22 2.0300 2.0949 -0.0750 0.0649 -0.8651 23 2.1783 2.1420 0.0000 -0.0363 24 2.0888 2.0786 -0.0364 -0.0102 0.2792 25 2.0160 2.0251 0.0364 0.0091 0.2495 26 1.9434 1.0159 -0.7155 -0.9276 1.2964 27 1.9194 1.9146 0.1038 -0.0048 -0.0461 28 1.9192 2.2821 0.1035 0.3628 3.5060 29 1.8910 2.2300 0.3283 0.3390 1.0326 30 1.9095 1.7439 -0.1236 -0.1656 1.3401 31 1.8800 2.0492 0.0750 0.1692 2.2559 32 1.9435 0.9870 -0.7155 -0.9564 1.3367 33 1.9096 1.7705 -0.1236 -0.1390 1.1248 34 1.8910 2.2760 0.3283 0.3851 1.1728 35 1.9192 2.2717 0.1035 0.3524 3.4053 36 1.9193 1.9383 0.1038 0.0190 0.1826 37 1.8800 2.0196 0.0750 0.1396 1.8616 38 2.1784 2.1624 0.0000 -0.0160 39 2.0159 2.0497 0.0364 0.0338 0.9271 40 2.0888 2.0581 -0.0364 -0.0307 0.8427 41 0.5125 1.0029 0.7155 0.4904 0.6854 42 1.6623 1.7288 0.1236 0.0664 0.5373 43 2.5476 2.2740 -0.3283 -0.2736 0.8334 44 2.1262 2.2848 -0.1035 0.1585 -1.5319 45 2.1270 1.9198 -0.1038 -0.2072 1.9958 46 2.0300 2.0396 -0.0750 0.0096 -0.1282 47 0.4682 1.0801 0.7666 0.6119 0.7982 48 -2.6543 -1.7589 0.7660 0.8953 1.1689 49 3.1258 -3.0495 -2.6557 -6.1753 2.3253 50 0.0033 0.3946 0.4853 0.3913 0.8064 51 -0.0191 -0.0089 -0.0495 0.0102 -0.2055 52 -3.1416 -2.8479 3.0914 0.2936 0.0950 53 3.1409 3.1289 0.0003 -0.0120 54 0.4103 0.8035 0.3030 0.3932 1.2977 55 -2.3581 -1.5927 0.6647 0.7654 1.1516 56 2.3569 1.5525 -0.6642 -0.8045 1.2112 57 -0.3737 -0.7729 -0.3615 -0.3992 1.1044 58 3.1412 3.1141 0.0002 -0.0270 59 -0.4117 -0.7639 -0.3024 -0.3521 1.1645 60 3.1409 -3.0892 0.0003 -6.2301 61 0.3725 0.7978 0.3620 0.4253 1.1749 62 -2.0019 -1.0924 0.7666 0.9095 1.1863 63 2.1851 3.0454 -2.6555 0.8604 -0.3240 64 0.1177 0.2085 -0.0495 0.0908 -1.8360 65 1.1213 1.7553 0.7666 0.6339 0.8269 66 -0.9749 -0.3901 0.4860 0.5848 1.2033 67 -3.0423 3.0561 -0.0495 6.0984 -123.1793 68 3.1415 -3.1390 -0.0003 -6.2805 69 -1.0165 -0.8543 0.3024 0.1622 0.5364 70 1.0286 1.5702 0.6642 0.5416 0.8155 71 -1.0287 -1.5469 -0.6647 -0.5182 0.7796 72 1.0965 0.7378 -0.3620 -0.3586 0.9908 73 3.1415 -3.1209 -0.0002 -6.2624 74 1.0163 0.8374 -0.3030 -0.1790 0.5906 75 3.1415 3.1221 -0.0003 -0.0194 76 -1.0966 -0.7366 0.3615 0.3600 0.9959 77 2.0014 1.0940 -0.7666 -0.9074 1.1837 78 -1.1224 -1.8710 -0.7660 -0.7487 0.9774 79 -0.1181 -0.2280 0.0495 -0.1099 -2.2180 80 3.0413 3.0901 -3.0914 0.0489 -0.0158 81 -2.1855 -3.0019 2.6557 -0.8164 -0.3074 82 0.9739 0.3162 -0.4853 -0.6577 1.3552 83 -0.4686 -1.1077 -0.7666 -0.6392 0.8337 84 0.0188 0.1521 0.0495 0.1334 2.6966 85 -3.1260 2.9809 2.6555 6.1069 2.2997 86 2.6545 1.8565 -0.7666 -0.7980 1.0410 87 -3.1413 3.1164 0.0495 6.2577 126.3966 88 -0.0029 -0.3380 -0.4860 -0.3351 0.6895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4094 1.3162 1.5089 calculate D2E/DX2 analyti! ! R2 R(1,6) 3.7537 5.9362 1.5528 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.3997 1.5089 1.3161 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R7 R(3,4) 3.7473 1.5528 5.9362 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.3998 1.5089 1.3162 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.4093 1.3161 1.5089 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 56.9189 29.3604 111.352 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 110.0064 121.8667 109.9698 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 129.722 121.8236 109.9647 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 128.3203 145.9665 108.3447 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 92.8767 95.2481 109.4092 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 120.0276 116.3095 107.7138 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 122.7293 124.8076 124.8103 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 119.0946 119.6772 115.5031 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 116.0273 115.5069 119.6789 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 58.2054 111.351 29.364 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 109.6964 109.9708 121.8666 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 130.7539 109.9647 121.8239 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 127.7695 108.3458 145.9654 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 99.9183 109.4082 95.2455 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 117.409 107.7137 116.3092 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 56.553 111.352 29.3604 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 101.4449 109.4092 95.2481 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 130.407 108.3447 145.9665 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 130.1562 109.9647 121.8236 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 111.056 109.9698 121.8667 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 115.7148 107.7138 116.3095 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 123.8958 124.8103 124.8076 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 117.4381 115.5031 119.6772 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.9211 119.6789 115.5069 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 57.4596 29.364 111.351 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 99.0506 95.2455 109.4082 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 130.2891 145.9654 108.3458 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 130.9075 121.8239 109.9647 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 109.996 121.8666 109.9708 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 116.8602 116.3092 107.7137 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 61.8865 26.8278 114.6734 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -100.7799 -152.0782 -64.3066 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -174.722 179.0979 -125.2207 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 22.6116 0.1918 55.7993 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -0.5087 -1.0918 -6.7683 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) -163.1751 -179.9979 174.2517 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 179.27 179.9576 179.9955 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) 46.039 23.5077 58.232 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) -91.2531 -135.108 -58.942 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) 88.9491 135.0412 58.9343 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) -44.2819 -21.4086 -62.8291 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 178.4259 179.9757 179.9968 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) -43.7659 -23.5906 -58.2398 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) -176.9969 179.9595 179.9968 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) 45.7109 21.3438 62.8227 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -62.5891 -114.6983 -26.8475 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 174.4892 125.1945 -179.1072 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 11.9437 6.7415 1.0747 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 100.5695 64.2486 152.0929 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -22.3521 -55.8587 -0.1668 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) 175.1023 -174.3116 -179.9849 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) -179.853 179.9955 179.9576 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) -48.9476 -58.2398 -23.5906 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) 89.9659 58.9343 135.0412 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) -88.6306 -58.942 -135.108 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) 42.2748 62.8227 21.3438 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) -178.8117 179.9968 179.9757 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) 47.9776 58.232 23.5077 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 178.883 179.9968 179.9595 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) -42.2035 -62.8291 -21.4086 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 62.6836 114.6734 26.8278 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -107.2016 -64.3066 -152.0782 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -13.0636 -6.7683 -1.0918 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 177.0511 174.2517 -179.9979 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -171.9964 -125.2207 179.0979 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 18.1184 55.7993 0.1918 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -63.4693 -26.8475 -114.6983 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) 8.7154 1.0747 6.7415 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 170.7922 -179.1072 125.1945 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 106.3707 152.0929 64.2486 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) 178.5554 -179.9849 -174.3116 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -19.3678 -0.1668 -55.8587 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878207 -0.213775 0.219312 2 6 0 -1.314875 0.437057 -0.896684 3 6 0 -0.467982 -0.211333 -1.803046 4 6 0 0.448809 0.202188 1.806729 5 6 0 1.270003 -0.437041 0.870459 6 6 0 1.821655 0.202755 -0.257637 7 1 0 -2.566671 0.447211 0.723673 8 1 0 -1.298996 1.513569 -0.922192 9 1 0 1.352943 -1.508945 0.933093 10 1 0 1.840157 1.244418 -0.541124 11 1 0 2.541335 -0.445314 -0.734415 12 1 0 -1.775880 -1.238090 0.544996 13 1 0 -0.237841 0.451072 -2.623719 14 1 0 -0.244505 -1.259664 -1.932768 15 1 0 0.252958 1.253080 1.958486 16 1 0 0.257127 -0.437255 2.655044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409387 0.000000 3 C 2.465495 1.399689 0.000000 4 C 2.847441 3.236385 3.747263 0.000000 5 C 3.222587 3.250913 3.196743 1.399849 0.000000 6 C 3.753659 3.209532 2.793241 2.479177 1.409347 7 H 1.079475 2.047598 3.349998 3.213435 3.939990 8 H 2.149938 1.076931 2.107552 3.495934 3.690289 9 H 3.553488 3.775217 3.533556 2.123364 1.076931 10 H 4.065810 3.276046 3.006520 2.921388 2.268247 11 H 4.527202 3.959200 3.201985 3.354898 2.047431 12 H 1.079705 2.257673 2.877173 2.935236 3.166230 13 H 3.348976 2.035399 1.079468 4.490245 3.907891 14 H 2.897294 2.257881 1.079707 4.074498 3.290672 15 H 3.117411 3.357973 4.100412 1.079705 2.252708 16 H 3.246904 3.981254 4.522321 1.079475 2.051990 6 7 8 9 10 6 C 0.000000 7 H 4.503348 0.000000 8 H 3.449396 2.335165 0.000000 9 H 2.137159 4.385633 4.428370 0.000000 10 H 1.079707 4.653534 3.173631 3.160965 0.000000 11 H 1.079468 5.386497 4.315163 2.307416 1.839622 12 H 3.957590 1.870164 3.154630 3.164414 4.518653 13 H 3.146669 4.077806 2.269393 4.361556 3.047076 14 H 3.035416 3.919510 3.134332 3.290462 3.543009 15 H 2.911219 3.181901 3.282487 3.144866 2.960966 16 H 3.367651 3.533597 4.361634 2.305308 3.943284 11 12 13 14 15 11 H 0.000000 12 H 4.572060 0.000000 13 H 3.478044 3.906352 0.000000 14 H 3.140083 2.912883 1.845014 0.000000 15 H 3.920833 3.509995 4.677681 4.658670 0.000000 16 H 4.087310 3.037557 5.375821 4.687857 1.828235 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 1.394780 1.249586 -0.259860 2 6 0 1.591348 0.011231 0.383732 3 6 0 1.390127 -1.215905 -0.258743 4 6 0 -1.405712 1.225778 0.254530 5 6 0 -1.568468 -0.011272 -0.380132 6 6 0 -1.355801 -1.252895 0.251851 7 1 0 1.695558 2.056161 0.391473 8 1 0 1.630575 -0.019427 1.459512 9 1 0 -1.709813 -0.006491 -1.447737 10 1 0 -1.172886 -1.496919 1.287594 11 1 0 -1.697474 -2.054628 -0.385122 12 1 0 1.089235 1.459335 -1.273966 13 1 0 1.692253 -2.021643 0.392991 14 1 0 1.243901 -1.449296 -1.302732 15 1 0 -1.294634 1.461507 1.302316 16 1 0 -1.754361 2.032267 -0.372596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3177634 2.6090812 1.8424931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1370197081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.31D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723516. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.538016717 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0043 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4699485. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-02 8.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-03 2.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-05 1.33D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 7.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 5.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-12 3.65D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18043 -11.17924 -11.17705 -11.17310 -11.17179 Alpha occ. eigenvalues -- -11.17120 -1.06018 -1.04277 -0.91385 -0.89421 Alpha occ. eigenvalues -- -0.74874 -0.74762 -0.63551 -0.63128 -0.61126 Alpha occ. eigenvalues -- -0.60232 -0.51875 -0.51119 -0.50220 -0.49673 Alpha occ. eigenvalues -- -0.43881 -0.34333 -0.22609 Alpha virt. eigenvalues -- 0.05895 0.19926 0.25572 0.28099 0.28263 Alpha virt. eigenvalues -- 0.30874 0.32524 0.33124 0.34412 0.36994 Alpha virt. eigenvalues -- 0.38570 0.40285 0.42594 0.50975 0.51839 Alpha virt. eigenvalues -- 0.57410 0.58022 0.85820 0.87276 0.92773 Alpha virt. eigenvalues -- 0.94373 0.95390 1.00791 1.01747 1.02345 Alpha virt. eigenvalues -- 1.05153 1.06669 1.10249 1.11867 1.14022 Alpha virt. eigenvalues -- 1.18350 1.26378 1.29734 1.30346 1.32811 Alpha virt. eigenvalues -- 1.33618 1.34704 1.38410 1.39188 1.40878 Alpha virt. eigenvalues -- 1.41206 1.48120 1.57706 1.58477 1.63128 Alpha virt. eigenvalues -- 1.70974 1.79381 1.83985 2.01441 2.15610 Alpha virt. eigenvalues -- 2.17239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265459 0.442476 -0.096293 0.068823 -0.006797 -0.006895 2 C 0.442476 5.199356 0.426460 -0.005904 -0.013976 -0.007456 3 C -0.096293 0.426460 5.268971 -0.007178 -0.007038 0.079870 4 C 0.068823 -0.005904 -0.007178 5.267897 0.441921 -0.092480 5 C -0.006797 -0.013976 -0.007038 0.441921 5.184476 0.432929 6 C -0.006895 -0.007456 0.079870 -0.092480 0.432929 5.267349 7 H 0.385966 -0.065532 0.003751 0.000014 0.000028 0.000000 8 H -0.038273 0.410682 -0.044825 -0.000080 0.000113 0.000489 9 H 0.000168 0.000046 0.000006 -0.041780 0.411336 -0.040365 10 H 0.000049 -0.000019 -0.001193 -0.000058 -0.029906 0.389569 11 H 0.000010 0.000046 -0.000236 0.003666 -0.064976 0.385453 12 H 0.388790 -0.031029 -0.000061 -0.000380 0.000333 0.000057 13 H 0.003918 -0.066471 0.386826 0.000004 0.000043 -0.000211 14 H -0.000129 -0.030428 0.389031 0.000019 0.000026 -0.000577 15 H -0.000647 -0.000067 0.000022 0.390414 -0.031655 -0.000247 16 H -0.000120 0.000043 0.000006 0.386339 -0.063578 0.003607 7 8 9 10 11 12 1 C 0.385966 -0.038273 0.000168 0.000049 0.000010 0.388790 2 C -0.065532 0.410682 0.000046 -0.000019 0.000046 -0.031029 3 C 0.003751 -0.044825 0.000006 -0.001193 -0.000236 -0.000061 4 C 0.000014 -0.000080 -0.041780 -0.000058 0.003666 -0.000380 5 C 0.000028 0.000113 0.411336 -0.029906 -0.064976 0.000333 6 C 0.000000 0.000489 -0.040365 0.389569 0.385453 0.000057 7 H 0.492053 -0.002435 0.000000 0.000000 0.000000 -0.019841 8 H -0.002435 0.448328 0.000003 0.000119 -0.000002 0.001293 9 H 0.000000 0.000003 0.450145 0.001312 -0.002789 0.000114 10 H 0.000000 0.000119 0.001312 0.443100 -0.023852 0.000002 11 H 0.000000 -0.000002 -0.002789 -0.023852 0.503837 -0.000001 12 H -0.019841 0.001293 0.000114 0.000002 -0.000001 0.430516 13 H -0.000117 -0.003181 0.000000 0.000092 -0.000009 -0.000002 14 H 0.000001 0.001460 0.000077 0.000011 0.000072 0.000718 15 H 0.000059 0.000096 0.001424 0.000609 0.000002 0.000018 16 H -0.000007 -0.000001 -0.002888 0.000000 -0.000114 0.000090 13 14 15 16 1 C 0.003918 -0.000129 -0.000647 -0.000120 2 C -0.066471 -0.030428 -0.000067 0.000043 3 C 0.386826 0.389031 0.000022 0.000006 4 C 0.000004 0.000019 0.390414 0.386339 5 C 0.000043 0.000026 -0.031655 -0.063578 6 C -0.000211 -0.000577 -0.000247 0.003607 7 H -0.000117 0.000001 0.000059 -0.000007 8 H -0.003181 0.001460 0.000096 -0.000001 9 H 0.000000 0.000077 0.001424 -0.002888 10 H 0.000092 0.000011 0.000609 0.000000 11 H -0.000009 0.000072 0.000002 -0.000114 12 H -0.000002 0.000718 0.000018 0.000090 13 H 0.500927 -0.022906 0.000000 0.000000 14 H -0.022906 0.440668 0.000001 0.000000 15 H 0.000000 0.000001 0.449412 -0.025248 16 H 0.000000 0.000000 -0.025248 0.506159 Mulliken charges: 1 1 C -0.406506 2 C -0.258228 3 C -0.398119 4 C -0.411236 5 C -0.253279 6 C -0.411093 7 H 0.206060 8 H 0.226211 9 H 0.223191 10 H 0.220165 11 H 0.198892 12 H 0.229380 13 H 0.201086 14 H 0.221958 15 H 0.215807 16 H 0.195711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028934 2 C -0.032017 3 C 0.024925 4 C 0.000282 5 C -0.030088 6 C 0.007965 APT charges: 1 1 C -0.925113 2 C -0.317713 3 C -0.972820 4 C -1.015635 5 C -0.369401 6 C -0.995119 7 H 0.503158 8 H 0.399424 9 H 0.444520 10 H 0.441934 11 H 0.506486 12 H 0.389539 13 H 0.497669 14 H 0.444680 15 H 0.458927 16 H 0.509464 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032417 2 C 0.081711 3 C -0.030472 4 C -0.047243 5 C 0.075119 6 C -0.046699 Electronic spatial extent (au): = 714.0025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0401 Y= -0.0424 Z= -0.0213 Tot= 0.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4404 YY= -36.9568 ZZ= -34.8711 XY= -0.2134 XZ= 1.6013 YZ= -0.0384 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0176 YY= 1.4660 ZZ= 3.5516 XY= -0.2134 XZ= 1.6013 YZ= -0.0384 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3610 YYY= 0.0659 ZZZ= 0.0679 XYY= -0.0975 XXY= -0.2906 XXZ= -0.0910 XZZ= -0.3233 YZZ= -0.1888 YYZ= 0.2921 XYZ= 0.1785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.5829 YYYY= -338.0945 ZZZZ= -88.9189 XXXY= -1.7076 XXXZ= 13.6682 YYYX= -0.3197 YYYZ= 0.2108 ZZZX= 1.9609 ZZZY= 0.0269 XXYY= -140.7834 XXZZ= -103.1112 YYZZ= -65.9352 XXYZ= 1.2813 YYXZ= 2.5687 ZZXY= -0.9436 N-N= 2.121370197081D+02 E-N=-9.619323548382D+02 KE= 2.305376016322D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.964 1.603 88.328 -6.408 -0.438 50.365 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 0.019452492 0.050360577 -0.003983132 2 6 0.022139259 -0.067127275 0.025356763 3 6 0.009596620 0.039417140 0.004913343 4 6 0.001392703 -0.037747151 -0.005890708 5 6 -0.019825752 0.064329937 -0.011527423 6 6 -0.011888590 -0.043020050 -0.000023879 7 1 0.000605266 -0.013482515 0.013930541 8 1 -0.015598847 -0.003536042 -0.005472011 9 1 0.007411515 0.004365797 0.003400172 10 1 -0.004489231 -0.006138866 0.014346934 11 1 -0.002350472 0.009692312 -0.014048496 12 1 -0.004006185 0.005934138 -0.015467496 13 1 0.013618202 -0.011731734 -0.004009563 14 1 -0.010839233 0.006758408 0.008303648 15 1 0.007796892 -0.006104692 -0.011653714 16 1 -0.013014640 0.008030015 0.001825020 ------------------------------------------------------------------- Cartesian Forces: Max 0.067127275 RMS 0.020915650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028587731 RMS 0.009748714 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.16968 -0.00564 0.00731 0.00740 0.01611 Eigenvalues --- 0.01685 0.01736 0.01940 0.02030 0.02105 Eigenvalues --- 0.02160 0.02220 0.02280 0.02340 0.02456 Eigenvalues --- 0.03101 0.03813 0.06365 0.06430 0.06636 Eigenvalues --- 0.07091 0.07159 0.07316 0.08241 0.12241 Eigenvalues --- 0.13888 0.14468 0.21454 0.35460 0.37751 Eigenvalues --- 0.38238 0.38302 0.38439 0.38627 0.38710 Eigenvalues --- 0.38730 0.38762 0.38783 0.38797 0.39394 Eigenvalues --- 0.44878 0.512611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 A1 A25 R13 1 0.27771 -0.27570 0.27347 -0.27137 -0.18161 D1 R5 R1 R10 D31 1 0.17806 -0.17803 0.17329 0.16841 0.16836 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04062 -0.04062 0.00040 0.02160 2 R2 -0.65406 0.65406 -0.01819 -0.00564 3 R3 0.00172 -0.00172 0.00008 0.00731 4 R4 0.00143 -0.00143 -0.00074 0.00740 5 R5 -0.03905 0.03905 0.00213 0.01611 6 R6 0.00000 0.00000 0.00449 0.01685 7 R7 0.65352 -0.65352 -0.00394 0.01736 8 R8 -0.00172 0.00172 -0.00245 0.01940 9 R9 -0.00143 0.00143 -0.00258 0.02030 10 R10 -0.03996 0.03996 -0.00164 0.02105 11 R11 -0.00143 0.00143 -0.00391 -0.16968 12 R12 -0.00172 0.00172 -0.00168 0.02220 13 R13 0.03982 -0.03982 0.00115 0.02280 14 R14 0.00000 0.00000 0.00083 0.02340 15 R15 0.00143 -0.00143 -0.00423 0.02456 16 R16 0.00172 -0.00172 -0.00033 0.03101 17 A1 0.08341 -0.08341 -0.00368 0.03813 18 A2 0.00261 -0.00261 -0.00713 0.06365 19 A3 0.00459 -0.00459 -0.01841 0.06430 20 A4 -0.01923 0.01923 -0.00926 0.06636 21 A5 -0.00711 0.00711 -0.00523 0.07091 22 A6 -0.01263 0.01263 -0.00161 0.07159 23 A7 -0.00037 0.00037 -0.01034 0.07316 24 A8 0.00497 -0.00497 0.00003 0.08241 25 A9 -0.00470 0.00470 0.00120 0.12241 26 A10 -0.08342 0.08342 0.00297 0.13888 27 A11 -0.00225 0.00225 0.00079 0.14468 28 A12 0.00653 -0.00653 0.02823 0.21454 29 A13 0.01981 -0.01981 -0.00237 0.35460 30 A14 0.00300 -0.00300 0.00260 0.37751 31 A15 0.01226 -0.01226 0.00421 0.38238 32 A16 -0.08400 0.08400 0.00498 0.38302 33 A17 0.00310 -0.00310 -0.00119 0.38439 34 A18 0.01826 -0.01826 0.00029 0.38627 35 A19 0.00861 -0.00861 -0.00212 0.38710 36 A20 0.00076 -0.00076 -0.01029 0.38730 37 A21 0.01088 -0.01088 -0.00219 0.38762 38 A22 0.00057 -0.00057 -0.00133 0.38783 39 A23 -0.00117 0.00117 -0.00081 0.38797 40 A24 0.00059 -0.00059 -0.00469 0.39394 41 A25 0.08281 -0.08281 -0.00574 0.44878 42 A26 -0.00455 0.00455 0.00174 0.51261 43 A27 -0.01793 0.01793 0.000001000.00000 44 A28 -0.00504 0.00504 0.000001000.00000 45 A29 -0.00053 0.00053 0.000001000.00000 46 A30 -0.01133 0.01133 0.000001000.00000 47 D1 0.07518 -0.07518 0.000001000.00000 48 D2 0.07631 -0.07631 0.000001000.00000 49 D3 0.05137 -0.05137 0.000001000.00000 50 D4 0.05250 -0.05250 0.000001000.00000 51 D5 -0.01364 0.01364 0.000001000.00000 52 D6 -0.01251 0.01251 0.000001000.00000 53 D7 0.00181 -0.00181 0.000001000.00000 54 D8 0.03636 -0.03636 0.000001000.00000 55 D9 0.08330 -0.08330 0.000001000.00000 56 D10 -0.07998 0.07998 0.000001000.00000 57 D11 -0.04543 0.04543 0.000001000.00000 58 D12 0.00151 -0.00151 0.000001000.00000 59 D13 -0.03766 0.03766 0.000001000.00000 60 D14 -0.00310 0.00310 0.000001000.00000 61 D15 0.04384 -0.04384 0.000001000.00000 62 D16 0.07518 -0.07518 0.000001000.00000 63 D17 0.05282 -0.05282 0.000001000.00000 64 D18 -0.01472 0.01472 0.000001000.00000 65 D19 0.07562 -0.07562 0.000001000.00000 66 D20 0.05326 -0.05326 0.000001000.00000 67 D21 -0.01428 0.01428 0.000001000.00000 68 D22 -0.00200 0.00200 0.000001000.00000 69 D23 0.03206 -0.03206 0.000001000.00000 70 D24 0.08023 -0.08023 0.000001000.00000 71 D25 -0.08066 0.08066 0.000001000.00000 72 D26 -0.04661 0.04661 0.000001000.00000 73 D27 0.00157 -0.00157 0.000001000.00000 74 D28 -0.03509 0.03509 0.000001000.00000 75 D29 -0.00104 0.00104 0.000001000.00000 76 D30 0.04713 -0.04713 0.000001000.00000 77 D31 -0.07432 0.07432 0.000001000.00000 78 D32 -0.07431 0.07431 0.000001000.00000 79 D33 0.01569 -0.01569 0.000001000.00000 80 D34 0.01571 -0.01571 0.000001000.00000 81 D35 -0.05317 0.05317 0.000001000.00000 82 D36 -0.05315 0.05315 0.000001000.00000 83 D37 -0.07444 0.07444 0.000001000.00000 84 D38 0.01529 -0.01529 0.000001000.00000 85 D39 -0.05254 0.05254 0.000001000.00000 86 D40 -0.07462 0.07462 0.000001000.00000 87 D41 0.01511 -0.01511 0.000001000.00000 88 D42 -0.05273 0.05273 0.000001000.00000 RFO step: Lambda0=2.160957759D-02 Lambda=-2.74229114D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.04232301 RMS(Int)= 0.00121682 Iteration 2 RMS(Cart)= 0.00157006 RMS(Int)= 0.00012854 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66336 -0.01459 0.00000 0.01227 0.01241 2.67577 R2 7.09339 -0.02859 0.00000 -0.21072 -0.21082 6.88256 R3 2.03991 -0.00213 0.00000 0.00051 0.00051 2.04042 R4 2.04035 -0.01068 0.00000 0.00041 0.00041 2.04076 R5 2.64503 0.00039 0.00000 -0.01192 -0.01177 2.63326 R6 2.03511 -0.00364 0.00000 0.00000 0.00000 2.03511 R7 7.08130 -0.02832 0.00000 0.20447 0.20435 7.28565 R8 2.03990 -0.00125 0.00000 -0.00058 -0.00058 2.03932 R9 2.04035 -0.00980 0.00000 -0.00051 -0.00051 2.03984 R10 2.64533 -0.00912 0.00000 -0.01324 -0.01309 2.63224 R11 2.04035 -0.00899 0.00000 -0.00049 -0.00049 2.03986 R12 2.03991 -0.00101 0.00000 -0.00058 -0.00058 2.03933 R13 2.66328 -0.00973 0.00000 0.01307 0.01321 2.67649 R14 2.03511 -0.00358 0.00000 0.00000 0.00000 2.03511 R15 2.04035 -0.00977 0.00000 0.00039 0.00039 2.04074 R16 2.03990 -0.00118 0.00000 0.00051 0.00051 2.04041 A1 0.99342 -0.01123 0.00000 0.02543 0.02575 1.01917 A2 1.91997 0.01777 0.00000 0.00154 0.00157 1.92154 A3 2.26408 -0.01362 0.00000 0.00096 0.00076 2.26483 A4 2.23961 0.00822 0.00000 -0.00558 -0.00587 2.23374 A5 1.62100 -0.00042 0.00000 -0.00202 -0.00200 1.61900 A6 2.09488 -0.00424 0.00000 -0.00421 -0.00423 2.09064 A7 2.14203 0.02758 0.00000 0.00013 0.00028 2.14232 A8 2.07859 -0.01630 0.00000 0.00153 0.00146 2.08005 A9 2.02506 -0.00944 0.00000 -0.00167 -0.00174 2.02332 A10 1.01588 -0.00937 0.00000 -0.02601 -0.02569 0.99019 A11 1.91456 0.01653 0.00000 -0.00060 -0.00056 1.91400 A12 2.28209 -0.01386 0.00000 0.00174 0.00151 2.28360 A13 2.23000 0.00515 0.00000 0.00640 0.00613 2.23613 A14 1.74390 -0.00225 0.00000 0.00077 0.00080 1.74471 A15 2.04917 -0.00191 0.00000 0.00396 0.00393 2.05310 A16 0.98704 -0.01088 0.00000 -0.02770 -0.02736 0.95967 A17 1.77055 -0.00388 0.00000 0.00086 0.00092 1.77146 A18 2.27603 0.00457 0.00000 0.00625 0.00598 2.28201 A19 2.27165 -0.01339 0.00000 0.00231 0.00205 2.27370 A20 1.93829 0.01521 0.00000 0.00092 0.00095 1.93924 A21 2.01960 0.00028 0.00000 0.00340 0.00337 2.02298 A22 2.16239 0.02575 0.00000 0.00039 0.00059 2.16298 A23 2.04968 -0.01144 0.00000 -0.00037 -0.00046 2.04922 A24 2.05811 -0.01388 0.00000 -0.00004 -0.00014 2.05797 A25 1.00286 -0.00735 0.00000 0.02682 0.02714 1.02999 A26 1.72876 -0.00421 0.00000 -0.00165 -0.00159 1.72717 A27 2.27397 0.00482 0.00000 -0.00565 -0.00593 2.26804 A28 2.28477 -0.01420 0.00000 -0.00193 -0.00217 2.28260 A29 1.91979 0.01494 0.00000 -0.00009 -0.00007 1.91973 A30 2.03960 -0.00011 0.00000 -0.00350 -0.00354 2.03606 D1 1.08012 -0.00173 0.00000 0.02302 0.02308 1.10320 D2 -1.75894 -0.00711 0.00000 0.02338 0.02336 -1.73558 D3 -3.04947 -0.00159 0.00000 0.01570 0.01588 -3.03359 D4 0.39465 -0.00698 0.00000 0.01606 0.01616 0.41080 D5 -0.00888 -0.00257 0.00000 -0.00484 -0.00485 -0.01373 D6 -2.84794 -0.00795 0.00000 -0.00448 -0.00457 -2.85251 D7 3.12885 -0.00061 0.00000 0.00029 0.00032 3.12917 D8 0.80353 0.01123 0.00000 0.01173 0.01162 0.81515 D9 -1.59267 0.01184 0.00000 0.02670 0.02667 -1.56599 D10 1.55245 -0.01185 0.00000 -0.02552 -0.02547 1.52698 D11 -0.77287 -0.00002 0.00000 -0.01408 -0.01417 -0.78703 D12 3.11412 0.00060 0.00000 0.00089 0.00088 3.11500 D13 -0.76386 -0.01156 0.00000 -0.01247 -0.01234 -0.77620 D14 -3.08918 0.00028 0.00000 -0.00103 -0.00103 -3.09021 D15 0.79781 0.00089 0.00000 0.01394 0.01402 0.81182 D16 -1.09239 -0.00092 0.00000 0.02376 0.02371 -1.06868 D17 3.04541 0.00163 0.00000 0.01658 0.01641 3.06182 D18 0.20846 -0.00225 0.00000 -0.00426 -0.00427 0.20419 D19 1.75527 0.00295 0.00000 0.02392 0.02394 1.77921 D20 -0.39012 0.00550 0.00000 0.01673 0.01665 -0.37347 D21 3.05611 0.00162 0.00000 -0.00411 -0.00403 3.05208 D22 -3.13903 -0.00150 0.00000 -0.00092 -0.00093 -3.13996 D23 -0.85430 -0.01204 0.00000 0.00976 0.00989 -0.84440 D24 1.57020 -0.01160 0.00000 0.02537 0.02540 1.59560 D25 -1.54690 0.01142 0.00000 -0.02544 -0.02548 -1.57238 D26 0.73783 0.00088 0.00000 -0.01476 -0.01466 0.72318 D27 -3.12085 0.00133 0.00000 0.00085 0.00085 -3.12000 D28 0.83737 0.01085 0.00000 -0.01099 -0.01113 0.82624 D29 3.12210 0.00031 0.00000 -0.00031 -0.00030 3.12180 D30 -0.73659 0.00075 0.00000 0.01530 0.01521 -0.72138 D31 1.09404 -0.00233 0.00000 -0.02450 -0.02447 1.06956 D32 -1.87102 -0.00356 0.00000 -0.02432 -0.02437 -1.89539 D33 -0.22800 0.00312 0.00000 0.00495 0.00495 -0.22305 D34 3.09013 0.00189 0.00000 0.00513 0.00506 3.09519 D35 -3.00190 -0.00506 0.00000 -0.01760 -0.01744 -3.01935 D36 0.31622 -0.00629 0.00000 -0.01743 -0.01733 0.29889 D37 -1.10775 0.00141 0.00000 -0.02367 -0.02370 -1.13145 D38 0.15211 -0.00016 0.00000 0.00540 0.00538 0.15749 D39 2.98089 0.00344 0.00000 -0.01673 -0.01689 2.96400 D40 1.85652 0.00290 0.00000 -0.02388 -0.02384 1.83268 D41 3.11638 0.00133 0.00000 0.00519 0.00524 3.12162 D42 -0.33803 0.00493 0.00000 -0.01693 -0.01703 -0.35506 Item Value Threshold Converged? Maximum Force 0.028588 0.000450 NO RMS Force 0.009749 0.000300 NO Maximum Displacement 0.116023 0.001800 NO RMS Displacement 0.043719 0.001200 NO Predicted change in Energy= 8.857886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824076 -0.211782 0.211682 2 6 0 -1.292302 0.437054 -0.929001 3 6 0 -0.479169 -0.212962 -1.855298 4 6 0 0.462122 0.203448 1.860169 5 6 0 1.246719 -0.436882 0.903816 6 6 0 1.765020 0.201111 -0.249588 7 1 0 -2.507753 0.445756 0.727507 8 1 0 -1.274207 1.513386 -0.960068 9 1 0 1.329110 -1.508797 0.966994 10 1 0 1.779396 1.243081 -0.532976 11 1 0 2.479939 -0.443753 -0.738335 12 1 0 -1.717323 -1.236251 0.536181 13 1 0 -0.260605 0.452206 -2.676495 14 1 0 -0.258172 -1.261215 -1.987618 15 1 0 0.269066 1.254205 2.014577 16 1 0 0.282270 -0.438672 2.708661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415955 0.000000 3 C 2.466005 1.393460 0.000000 4 C 2.848969 3.303339 3.855401 0.000000 5 C 3.155867 3.251094 3.262137 1.392920 0.000000 6 C 3.642096 3.140779 2.790367 2.479642 1.416337 7 H 1.079744 2.054609 3.349618 3.187757 3.860854 8 H 2.156747 1.076932 2.100904 3.561532 3.692245 9 H 3.492181 3.775306 3.593660 2.116888 1.076932 10 H 3.956785 3.200288 2.994947 2.922874 2.273850 11 H 4.413715 3.878399 3.171307 3.353010 2.053665 12 H 1.079922 2.264365 2.880853 2.928423 3.091875 13 H 3.350655 2.029375 1.079159 4.600602 3.985114 14 H 2.896598 2.252601 1.079437 4.179656 3.362233 15 H 3.127426 3.430781 4.205753 1.079445 2.247080 16 H 3.274611 4.059404 4.632543 1.079168 2.046369 6 7 8 9 10 6 C 0.000000 7 H 4.389893 0.000000 8 H 3.385817 2.347207 0.000000 9 H 2.143332 4.312673 4.429946 0.000000 10 H 1.079916 4.539185 3.095152 3.166307 0.000000 11 H 1.079737 5.274181 4.239478 2.316651 1.838027 12 H 3.848397 1.868296 3.161584 3.088792 4.417831 13 H 3.171134 4.078842 2.258233 4.432578 3.062966 14 H 3.041785 3.917431 3.128354 3.363108 3.541068 15 H 2.910898 3.165575 3.361157 3.139315 2.961629 16 H 3.370327 3.534319 4.437648 2.296615 3.946883 11 12 13 14 15 11 H 0.000000 12 H 4.457516 0.000000 13 H 3.474160 3.910780 0.000000 14 H 3.118686 2.915356 1.846719 0.000000 15 H 3.917849 3.511946 4.788519 4.756352 0.000000 16 H 4.087976 3.058460 5.485279 4.798301 1.829688 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 1.205516 1.359768 -0.261531 2 6 0 1.583807 0.157377 0.383512 3 6 0 1.564557 -1.079955 -0.257091 4 6 0 -1.583368 1.086834 0.252528 5 6 0 -1.561024 -0.154090 -0.379796 6 6 0 -1.164601 -1.357191 0.253773 7 1 0 1.399460 2.203698 0.383461 8 1 0 1.628030 0.130067 1.459188 9 1 0 -1.701627 -0.169136 -1.447404 10 1 0 -0.951922 -1.571519 1.290619 11 1 0 -1.399422 -2.201386 -0.377120 12 1 0 0.875492 1.524932 -1.276438 13 1 0 1.966840 -1.835454 0.400156 14 1 0 1.450192 -1.333120 -1.300169 15 1 0 -1.504459 1.338099 1.299352 16 1 0 -2.031912 1.837364 -0.380018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3465153 2.5987724 1.8424155 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1838776936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.30D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998434 0.001728 0.000026 -0.055910 Ang= 6.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723444. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.537128055 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0043 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 0.016187999 0.051904906 -0.007679799 2 6 0.017032468 -0.066889921 0.033274855 3 6 0.013315573 0.037412907 0.006002771 4 6 -0.001730625 -0.035730916 -0.006397699 5 6 -0.015034216 0.063775193 -0.019292875 6 6 -0.009128192 -0.044480558 0.002374991 7 1 0.001196825 -0.013165422 0.013338403 8 1 -0.016100997 -0.003454925 -0.004383835 9 1 0.007747769 0.004316689 0.002741516 10 1 -0.004324010 -0.006229373 0.014560585 11 1 -0.002679842 0.009513949 -0.013329185 12 1 -0.003974776 0.006133337 -0.015571350 13 1 0.013922383 -0.012000259 -0.004744080 14 1 -0.010633839 0.006641906 0.008261218 15 1 0.007425012 -0.006019088 -0.011637281 16 1 -0.013221534 0.008271576 0.002481765 ------------------------------------------------------------------- Cartesian Forces: Max 0.066889921 RMS 0.021008624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031546422 RMS 0.009890986 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.16957 -0.00559 0.00731 0.00740 0.01611 Eigenvalues --- 0.01685 0.01736 0.01940 0.02030 0.02105 Eigenvalues --- 0.02160 0.02219 0.02280 0.02339 0.02456 Eigenvalues --- 0.03100 0.03813 0.06363 0.06426 0.06634 Eigenvalues --- 0.07090 0.07158 0.07312 0.08240 0.12239 Eigenvalues --- 0.13887 0.14468 0.21418 0.35457 0.37752 Eigenvalues --- 0.38237 0.38302 0.38439 0.38627 0.38710 Eigenvalues --- 0.38729 0.38762 0.38783 0.38797 0.39397 Eigenvalues --- 0.44853 0.512611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 A1 A25 R13 1 0.27813 -0.27642 0.27257 -0.27096 -0.18162 R5 D1 R1 D31 R10 1 -0.17807 0.17394 0.17326 0.17224 0.16834 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03993 -0.03993 0.00745 0.02160 2 R2 -0.65441 0.65441 -0.01794 -0.00559 3 R3 0.00172 -0.00172 0.00006 0.00731 4 R4 0.00143 -0.00143 -0.00071 0.00740 5 R5 -0.03937 0.03937 0.00208 0.01611 6 R6 0.00000 0.00000 0.00451 0.01685 7 R7 0.65255 -0.65255 -0.00392 0.01736 8 R8 -0.00171 0.00171 -0.00238 0.01940 9 R9 -0.00142 0.00142 -0.00259 0.02030 10 R10 -0.04032 0.04032 -0.00161 0.02105 11 R11 -0.00142 0.00142 -0.00441 -0.16957 12 R12 -0.00172 0.00172 -0.00167 0.02219 13 R13 0.03906 -0.03906 0.00103 0.02280 14 R14 0.00000 0.00000 0.00087 0.02339 15 R15 0.00143 -0.00143 -0.00416 0.02456 16 R16 0.00172 -0.00172 -0.00038 0.03100 17 A1 0.08605 -0.08605 0.00355 0.03813 18 A2 0.00362 -0.00362 -0.00746 0.06363 19 A3 0.00302 -0.00302 -0.01840 0.06426 20 A4 -0.01919 0.01919 -0.00927 0.06634 21 A5 -0.00548 0.00548 -0.00532 0.07090 22 A6 -0.01384 0.01384 -0.00190 0.07158 23 A7 -0.00363 0.00363 -0.01021 0.07312 24 A8 0.00675 -0.00675 0.00002 0.08240 25 A9 -0.00214 0.00214 0.00114 0.12239 26 A10 -0.08114 0.08114 0.00277 0.13887 27 A11 -0.00124 0.00124 0.00047 0.14468 28 A12 0.00439 -0.00439 0.02797 0.21418 29 A13 0.02024 -0.02024 -0.00267 0.35457 30 A14 0.00300 -0.00300 0.00527 0.37752 31 A15 0.01138 -0.01138 0.00445 0.38237 32 A16 -0.08132 0.08132 0.00525 0.38302 33 A17 0.00272 -0.00272 -0.00066 0.38439 34 A18 0.01816 -0.01816 -0.00008 0.38627 35 A19 0.00641 -0.00641 -0.00206 0.38710 36 A20 0.00142 -0.00142 -0.01012 0.38729 37 A21 0.01033 -0.01033 -0.00209 0.38762 38 A22 -0.00298 0.00298 -0.00120 0.38783 39 A23 0.00090 -0.00090 -0.00063 0.38797 40 A24 0.00248 -0.00248 -0.00900 0.39397 41 A25 0.08537 -0.08537 -0.00454 0.44853 42 A26 -0.00413 0.00413 0.00155 0.51261 43 A27 -0.01840 0.01840 0.000001000.00000 44 A28 -0.00725 0.00725 0.000001000.00000 45 A29 0.00018 -0.00018 0.000001000.00000 46 A30 -0.01209 0.01209 0.000001000.00000 47 D1 0.07881 -0.07881 0.000001000.00000 48 D2 0.07523 -0.07523 0.000001000.00000 49 D3 0.05764 -0.05764 0.000001000.00000 50 D4 0.05406 -0.05406 0.000001000.00000 51 D5 -0.01409 0.01409 0.000001000.00000 52 D6 -0.01768 0.01768 0.000001000.00000 53 D7 0.00211 -0.00211 0.000001000.00000 54 D8 0.03698 -0.03698 0.000001000.00000 55 D9 0.08379 -0.08379 0.000001000.00000 56 D10 -0.07985 0.07985 0.000001000.00000 57 D11 -0.04498 0.04498 0.000001000.00000 58 D12 0.00182 -0.00182 0.000001000.00000 59 D13 -0.03863 0.03863 0.000001000.00000 60 D14 -0.00376 0.00376 0.000001000.00000 61 D15 0.04305 -0.04305 0.000001000.00000 62 D16 0.07202 -0.07202 0.000001000.00000 63 D17 0.04681 -0.04681 0.000001000.00000 64 D18 -0.01699 0.01699 0.000001000.00000 65 D19 0.07695 -0.07695 0.000001000.00000 66 D20 0.05174 -0.05174 0.000001000.00000 67 D21 -0.01206 0.01206 0.000001000.00000 68 D22 -0.00212 0.00212 0.000001000.00000 69 D23 0.03232 -0.03232 0.000001000.00000 70 D24 0.08025 -0.08025 0.000001000.00000 71 D25 -0.08106 0.08106 0.000001000.00000 72 D26 -0.04662 0.04662 0.000001000.00000 73 D27 0.00130 -0.00130 0.000001000.00000 74 D28 -0.03521 0.03521 0.000001000.00000 75 D29 -0.00077 0.00077 0.000001000.00000 76 D30 0.04715 -0.04715 0.000001000.00000 77 D31 -0.07141 0.07141 0.000001000.00000 78 D32 -0.07440 0.07440 0.000001000.00000 79 D33 0.01830 -0.01830 0.000001000.00000 80 D34 0.01531 -0.01531 0.000001000.00000 81 D35 -0.04776 0.04776 0.000001000.00000 82 D36 -0.05075 0.05075 0.000001000.00000 83 D37 -0.07769 0.07769 0.000001000.00000 84 D38 0.01363 -0.01363 0.000001000.00000 85 D39 -0.05786 0.05786 0.000001000.00000 86 D40 -0.07484 0.07484 0.000001000.00000 87 D41 0.01648 -0.01648 0.000001000.00000 88 D42 -0.05501 0.05501 0.000001000.00000 RFO step: Lambda0=2.392706939D-02 Lambda=-2.72124362D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.095 Iteration 1 RMS(Cart)= 0.04029527 RMS(Int)= 0.00513603 Iteration 2 RMS(Cart)= 0.00769387 RMS(Int)= 0.00019055 Iteration 3 RMS(Cart)= 0.00000887 RMS(Int)= 0.00019046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67577 -0.02032 0.00000 0.00127 0.00134 2.67711 R2 6.88256 -0.02474 0.00000 -0.24982 -0.24990 6.63266 R3 2.04042 -0.00240 0.00000 -0.00010 -0.00010 2.04032 R4 2.04076 -0.01089 0.00000 -0.00028 -0.00028 2.04047 R5 2.63326 0.00576 0.00000 -0.00356 -0.00338 2.62988 R6 2.03511 -0.00360 0.00000 0.00001 0.00001 2.03512 R7 7.28565 -0.03155 0.00000 0.15010 0.14999 7.43564 R8 2.03932 -0.00097 0.00000 -0.00112 -0.00112 2.03819 R9 2.03984 -0.00964 0.00000 -0.00138 -0.00138 2.03846 R10 2.63224 -0.00368 0.00000 -0.02076 -0.02058 2.61166 R11 2.03986 -0.00885 0.00000 -0.00105 -0.00105 2.03881 R12 2.03933 -0.00077 0.00000 -0.00108 -0.00108 2.03825 R13 2.67649 -0.01438 0.00000 0.01824 0.01832 2.69481 R14 2.03511 -0.00354 0.00000 0.00002 0.00002 2.03513 R15 2.04074 -0.00989 0.00000 -0.00055 -0.00055 2.04020 R16 2.04041 -0.00142 0.00000 -0.00008 -0.00008 2.04033 A1 1.01917 -0.01136 0.00000 0.00911 0.00938 1.02855 A2 1.92154 0.01754 0.00000 0.01259 0.01254 1.93408 A3 2.26483 -0.01372 0.00000 -0.00728 -0.00743 2.25740 A4 2.23374 0.00886 0.00000 0.00292 0.00264 2.23638 A5 1.61900 -0.00106 0.00000 0.00219 0.00228 1.62128 A6 2.09064 -0.00390 0.00000 -0.00735 -0.00734 2.08331 A7 2.14232 0.02709 0.00000 0.00234 0.00216 2.14448 A8 2.08005 -0.01635 0.00000 0.00150 0.00158 2.08164 A9 2.02332 -0.00890 0.00000 -0.00339 -0.00327 2.02005 A10 0.99019 -0.00900 0.00000 -0.01678 -0.01636 0.97383 A11 1.91400 0.01655 0.00000 0.00138 0.00137 1.91537 A12 2.28360 -0.01388 0.00000 -0.00401 -0.00413 2.27947 A13 2.23613 0.00452 0.00000 0.00806 0.00789 2.24402 A14 1.74471 -0.00180 0.00000 -0.00228 -0.00243 1.74227 A15 2.05310 -0.00206 0.00000 0.00464 0.00468 2.05778 A16 0.95967 -0.01110 0.00000 -0.04150 -0.04108 0.91859 A17 1.77146 -0.00334 0.00000 -0.00115 -0.00122 1.77024 A18 2.28201 0.00408 0.00000 0.01297 0.01271 2.29472 A19 2.27370 -0.01359 0.00000 -0.00527 -0.00577 2.26793 A20 1.93924 0.01544 0.00000 0.01149 0.01165 1.95089 A21 2.02298 0.00008 0.00000 0.00232 0.00222 2.02520 A22 2.16298 0.02545 0.00000 0.00284 0.00340 2.16638 A23 2.04922 -0.01100 0.00000 0.00008 -0.00017 2.04904 A24 2.05797 -0.01401 0.00000 -0.00316 -0.00345 2.05452 A25 1.02999 -0.00703 0.00000 0.03457 0.03472 1.06472 A26 1.72717 -0.00472 0.00000 -0.00442 -0.00407 1.72310 A27 2.26804 0.00534 0.00000 -0.00478 -0.00517 2.26287 A28 2.28260 -0.01407 0.00000 -0.00781 -0.00816 2.27443 A29 1.91973 0.01463 0.00000 0.00144 0.00151 1.92124 A30 2.03606 0.00010 0.00000 -0.00226 -0.00242 2.03364 D1 1.10320 -0.00338 0.00000 0.01018 0.01044 1.11364 D2 -1.73558 -0.00881 0.00000 0.00901 0.00911 -1.72647 D3 -3.03359 -0.00209 0.00000 0.00770 0.00794 -3.02566 D4 0.41080 -0.00752 0.00000 0.00653 0.00661 0.41742 D5 -0.01373 -0.00261 0.00000 -0.01264 -0.01258 -0.02630 D6 -2.85251 -0.00804 0.00000 -0.01382 -0.01390 -2.86641 D7 3.12917 -0.00070 0.00000 -0.00359 -0.00327 3.12590 D8 0.81515 0.01085 0.00000 0.01460 0.01471 0.82987 D9 -1.56599 0.01129 0.00000 0.02988 0.02998 -1.53602 D10 1.52698 -0.01135 0.00000 -0.02643 -0.02634 1.50064 D11 -0.78703 0.00019 0.00000 -0.00824 -0.00836 -0.79539 D12 3.11500 0.00063 0.00000 0.00704 0.00691 3.12191 D13 -0.77620 -0.01122 0.00000 -0.02016 -0.01997 -0.79617 D14 -3.09021 0.00033 0.00000 -0.00197 -0.00199 -3.09220 D15 0.81182 0.00076 0.00000 0.01330 0.01327 0.82510 D16 -1.06868 -0.00263 0.00000 0.01996 0.01977 -1.04891 D17 3.06182 0.00104 0.00000 0.01101 0.01083 3.07266 D18 0.20419 -0.00231 0.00000 0.00151 0.00156 0.20575 D19 1.77921 0.00118 0.00000 0.02185 0.02179 1.80100 D20 -0.37347 0.00484 0.00000 0.01290 0.01286 -0.36062 D21 3.05208 0.00149 0.00000 0.00340 0.00359 3.05567 D22 -3.13996 -0.00159 0.00000 -0.00562 -0.00599 3.13723 D23 -0.84440 -0.01245 0.00000 0.00302 0.00319 -0.84122 D24 1.59560 -0.01213 0.00000 0.02288 0.02289 1.61850 D25 -1.57238 0.01204 0.00000 -0.02216 -0.02243 -1.59481 D26 0.72318 0.00118 0.00000 -0.01352 -0.01324 0.70993 D27 -3.12000 0.00150 0.00000 0.00635 0.00646 -3.11354 D28 0.82624 0.01115 0.00000 -0.00843 -0.00884 0.81740 D29 3.12180 0.00029 0.00000 0.00021 0.00034 3.12214 D30 -0.72138 0.00061 0.00000 0.02007 0.02005 -0.70133 D31 1.06956 -0.00089 0.00000 -0.03655 -0.03667 1.03289 D32 -1.89539 -0.00218 0.00000 -0.03466 -0.03477 -1.93016 D33 -0.22305 0.00338 0.00000 0.00508 0.00492 -0.21813 D34 3.09519 0.00209 0.00000 0.00696 0.00682 3.10201 D35 -3.01935 -0.00463 0.00000 -0.02626 -0.02621 -3.04556 D36 0.29889 -0.00592 0.00000 -0.02437 -0.02431 0.27458 D37 -1.13145 0.00267 0.00000 -0.02400 -0.02385 -1.15531 D38 0.15749 -0.00004 0.00000 0.01289 0.01276 0.17025 D39 2.96400 0.00358 0.00000 -0.01843 -0.01856 2.94544 D40 1.83268 0.00427 0.00000 -0.02559 -0.02545 1.80722 D41 3.12162 0.00157 0.00000 0.01130 0.01116 3.13278 D42 -0.35506 0.00518 0.00000 -0.02002 -0.02016 -0.37522 Item Value Threshold Converged? Maximum Force 0.031546 0.000450 NO RMS Force 0.009891 0.000300 NO Maximum Displacement 0.170408 0.001800 NO RMS Displacement 0.045779 0.001200 NO Predicted change in Energy=-2.244216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772794 -0.204743 0.203253 2 6 0 -1.259353 0.437476 -0.950383 3 6 0 -0.463252 -0.215157 -1.886889 4 6 0 0.478350 0.200366 1.910895 5 6 0 1.213769 -0.436307 0.929153 6 6 0 1.683067 0.199578 -0.257848 7 1 0 -2.455311 0.443838 0.731689 8 1 0 -1.241266 1.513538 -0.989871 9 1 0 1.299128 -1.508109 0.990454 10 1 0 1.690346 1.242944 -0.535207 11 1 0 2.389762 -0.439261 -0.765988 12 1 0 -1.665767 -1.231494 0.519848 13 1 0 -0.249371 0.449025 -2.709336 14 1 0 -0.248098 -1.264256 -2.016158 15 1 0 0.290997 1.251809 2.063775 16 1 0 0.309824 -0.439312 2.762822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416666 0.000000 3 C 2.466516 1.391671 0.000000 4 C 2.854436 3.356001 3.934773 0.000000 5 C 3.082225 3.226838 3.285026 1.382032 0.000000 6 C 3.509853 3.032167 2.726255 2.480885 1.426030 7 H 1.079691 2.063910 3.355521 3.171146 3.778332 8 H 2.158369 1.076938 2.097220 3.618831 3.675832 9 H 3.428578 3.754726 3.613421 2.107077 1.076942 10 H 3.825501 3.085753 2.931056 2.922211 2.278455 11 H 4.280339 3.757487 3.073489 3.350869 2.063122 12 H 1.079771 2.261020 2.875999 2.929586 3.015225 13 H 3.351328 2.028328 1.078565 4.683796 4.020347 14 H 2.893622 2.248200 1.078708 4.253774 3.390784 15 H 3.137247 3.485953 4.281194 1.078891 2.233520 16 H 3.308129 4.125405 4.718867 1.078596 2.044375 6 7 8 9 10 6 C 0.000000 7 H 4.262044 0.000000 8 H 3.288476 2.362612 0.000000 9 H 2.149851 4.239441 4.416518 0.000000 10 H 1.079627 4.407955 2.978974 3.170013 0.000000 11 H 1.079694 5.147585 4.128911 2.327447 1.836370 12 H 3.723905 1.864134 3.161432 3.014728 4.301103 13 H 3.131507 4.087402 2.252465 4.462809 3.019875 14 H 2.993972 3.916636 3.123425 3.390146 3.498119 15 H 2.904304 3.157448 3.426527 3.128177 2.951772 16 H 3.379116 3.542799 4.505798 2.293979 3.951306 11 12 13 14 15 11 H 0.000000 12 H 4.327624 0.000000 13 H 3.395685 3.906143 0.000000 14 H 3.033456 2.905544 1.848196 0.000000 15 H 3.907952 3.518442 4.870220 4.823594 0.000000 16 H 4.096175 3.092159 5.571926 4.881646 1.830003 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 1.023595 1.437108 -0.261404 2 6 0 1.552160 0.290562 0.381240 3 6 0 1.685066 -0.939051 -0.256833 4 6 0 -1.739241 0.932202 0.248114 5 6 0 -1.531513 -0.282836 -0.376821 6 6 0 -0.948805 -1.419375 0.257442 7 1 0 1.115433 2.307708 0.370541 8 1 0 1.606522 0.267776 1.456564 9 1 0 -1.671491 -0.321673 -1.443921 10 1 0 -0.712630 -1.595043 1.296170 11 1 0 -1.071574 -2.293993 -0.363614 12 1 0 0.682054 1.555076 -1.278920 13 1 0 2.171511 -1.640780 0.402143 14 1 0 1.599219 -1.201837 -1.299515 15 1 0 -1.689469 1.190409 1.294468 16 1 0 -2.277146 1.620699 -0.384340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4307257 2.6144126 1.8642406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9883243424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.29D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998635 0.002074 -0.000458 -0.052190 Ang= 5.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723430. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.539281920 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0042 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 0.011087740 0.051384433 -0.013854042 2 6 0.009312235 -0.064507451 0.042022488 3 6 0.020447517 0.035002537 0.009325971 4 6 -0.001778686 -0.031823825 -0.005986774 5 6 -0.011983451 0.059957808 -0.024026135 6 6 -0.008148796 -0.044746971 0.000580279 7 1 0.002032979 -0.012027473 0.012225812 8 1 -0.016167241 -0.003295885 -0.003659546 9 1 0.007892075 0.004107710 0.001865394 10 1 -0.003296774 -0.005998350 0.014700466 11 1 -0.002348597 0.009508443 -0.011863361 12 1 -0.003598814 0.006162097 -0.014918966 13 1 0.013742208 -0.012120107 -0.005381339 14 1 -0.010739789 0.006203217 0.007522573 15 1 0.006260670 -0.005728022 -0.011338838 16 1 -0.012713276 0.007921840 0.002786018 ------------------------------------------------------------------- Cartesian Forces: Max 0.064507451 RMS 0.020707980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034501167 RMS 0.009982195 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.16904 -0.00424 0.00731 0.00740 0.01616 Eigenvalues --- 0.01683 0.01739 0.01949 0.02030 0.02105 Eigenvalues --- 0.02226 0.02228 0.02278 0.02341 0.02458 Eigenvalues --- 0.03098 0.03821 0.06355 0.06417 0.06626 Eigenvalues --- 0.07085 0.07155 0.07300 0.08235 0.12233 Eigenvalues --- 0.13887 0.14467 0.21334 0.35452 0.37753 Eigenvalues --- 0.38237 0.38301 0.38438 0.38627 0.38710 Eigenvalues --- 0.38729 0.38760 0.38782 0.38797 0.39398 Eigenvalues --- 0.44787 0.513661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A10 A16 A25 A1 R13 1 0.27907 -0.27611 0.27283 -0.26799 0.18331 R5 D31 R1 D16 D1 1 0.17880 -0.17421 -0.17286 -0.17177 -0.16827 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03974 -0.03974 0.01480 0.02228 2 R2 -0.65290 0.65290 -0.01716 -0.00424 3 R3 0.00173 -0.00173 0.00004 0.00731 4 R4 0.00144 -0.00144 -0.00071 0.00740 5 R5 -0.03913 0.03913 0.00198 0.01616 6 R6 0.00000 0.00000 0.00465 0.01683 7 R7 0.65238 -0.65238 -0.00358 0.01739 8 R8 -0.00170 0.00170 -0.00213 0.01949 9 R9 -0.00140 0.00140 -0.00262 0.02030 10 R10 -0.04064 0.04064 -0.00161 0.02105 11 R11 -0.00141 0.00141 -0.00171 0.02226 12 R12 -0.00170 0.00170 0.00843 -0.16904 13 R13 0.03735 -0.03735 0.00090 0.02278 14 R14 0.00000 0.00000 0.00090 0.02341 15 R15 0.00145 -0.00145 -0.00411 0.02458 16 R16 0.00173 -0.00173 -0.00041 0.03098 17 A1 0.08905 -0.08905 0.00327 0.03821 18 A2 0.00386 -0.00386 -0.00805 0.06355 19 A3 0.00160 -0.00160 -0.01773 0.06417 20 A4 -0.01974 0.01974 -0.00878 0.06626 21 A5 -0.00348 0.00348 -0.00505 0.07085 22 A6 -0.01462 0.01462 -0.00224 0.07155 23 A7 -0.00759 0.00759 -0.00953 0.07300 24 A8 0.00863 -0.00863 0.00000 0.08235 25 A9 0.00096 -0.00096 0.00099 0.12233 26 A10 -0.07882 0.07882 0.00246 0.13887 27 A11 -0.00022 0.00022 0.00016 0.14467 28 A12 0.00272 -0.00272 0.02673 0.21334 29 A13 0.02108 -0.02108 -0.00291 0.35452 30 A14 0.00212 -0.00212 0.00765 0.37753 31 A15 0.01084 -0.01084 0.00450 0.38237 32 A16 -0.07811 0.07811 0.00524 0.38301 33 A17 0.00187 -0.00187 -0.00014 0.38438 34 A18 0.01826 -0.01826 -0.00042 0.38627 35 A19 0.00396 -0.00396 -0.00215 0.38710 36 A20 0.00212 -0.00212 -0.00954 0.38729 37 A21 0.00964 -0.00964 -0.00178 0.38760 38 A22 -0.00551 0.00551 -0.00101 0.38782 39 A23 0.00249 -0.00249 -0.00040 0.38797 40 A24 0.00384 -0.00384 -0.01278 0.39398 41 A25 0.08725 -0.08725 -0.00297 0.44787 42 A26 -0.00244 0.00244 0.00067 0.51366 43 A27 -0.01951 0.01951 0.000001000.00000 44 A28 -0.00946 0.00946 0.000001000.00000 45 A29 0.00073 -0.00073 0.000001000.00000 46 A30 -0.01329 0.01329 0.000001000.00000 47 D1 0.08338 -0.08338 0.000001000.00000 48 D2 0.07517 -0.07517 0.000001000.00000 49 D3 0.06415 -0.06415 0.000001000.00000 50 D4 0.05594 -0.05594 0.000001000.00000 51 D5 -0.01418 0.01418 0.000001000.00000 52 D6 -0.02239 0.02239 0.000001000.00000 53 D7 0.00403 -0.00403 0.000001000.00000 54 D8 0.03867 -0.03867 0.000001000.00000 55 D9 0.08502 -0.08502 0.000001000.00000 56 D10 -0.07948 0.07948 0.000001000.00000 57 D11 -0.04484 0.04484 0.000001000.00000 58 D12 0.00151 -0.00151 0.000001000.00000 59 D13 -0.03890 0.03890 0.000001000.00000 60 D14 -0.00426 0.00426 0.000001000.00000 61 D15 0.04209 -0.04209 0.000001000.00000 62 D16 0.06893 -0.06893 0.000001000.00000 63 D17 0.04143 -0.04143 0.000001000.00000 64 D18 -0.01888 0.01888 0.000001000.00000 65 D19 0.07817 -0.07817 0.000001000.00000 66 D20 0.05067 -0.05067 0.000001000.00000 67 D21 -0.00964 0.00964 0.000001000.00000 68 D22 -0.00363 0.00363 0.000001000.00000 69 D23 0.03260 -0.03260 0.000001000.00000 70 D24 0.08012 -0.08012 0.000001000.00000 71 D25 -0.08254 0.08254 0.000001000.00000 72 D26 -0.04632 0.04632 0.000001000.00000 73 D27 0.00121 -0.00121 0.000001000.00000 74 D28 -0.03663 0.03663 0.000001000.00000 75 D29 -0.00041 0.00041 0.000001000.00000 76 D30 0.04712 -0.04712 0.000001000.00000 77 D31 -0.06913 0.06913 0.000001000.00000 78 D32 -0.07506 0.07506 0.000001000.00000 79 D33 0.02065 -0.02065 0.000001000.00000 80 D34 0.01473 -0.01473 0.000001000.00000 81 D35 -0.04239 0.04239 0.000001000.00000 82 D36 -0.04832 0.04832 0.000001000.00000 83 D37 -0.08084 0.08084 0.000001000.00000 84 D38 0.01127 -0.01127 0.000001000.00000 85 D39 -0.06325 0.06325 0.000001000.00000 86 D40 -0.07503 0.07503 0.000001000.00000 87 D41 0.01708 -0.01708 0.000001000.00000 88 D42 -0.05743 0.05743 0.000001000.00000 RFO step: Lambda0=2.966070762D-02 Lambda=-2.54801733D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.145 Iteration 1 RMS(Cart)= 0.04095166 RMS(Int)= 0.00667693 Iteration 2 RMS(Cart)= 0.01003937 RMS(Int)= 0.00025213 Iteration 3 RMS(Cart)= 0.00001524 RMS(Int)= 0.00025191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67711 -0.02708 0.00000 -0.00634 -0.00633 2.67078 R2 6.63266 -0.02011 0.00000 -0.26477 -0.26478 6.36788 R3 2.04032 -0.00253 0.00000 -0.00042 -0.00042 2.03990 R4 2.04047 -0.01059 0.00000 -0.00065 -0.00065 2.03983 R5 2.62988 0.01160 0.00000 0.00237 0.00258 2.63246 R6 2.03512 -0.00343 0.00000 0.00001 0.00001 2.03513 R7 7.43564 -0.03450 0.00000 0.11468 0.11452 7.55016 R8 2.03819 -0.00063 0.00000 -0.00132 -0.00132 2.03687 R9 2.03846 -0.00908 0.00000 -0.00176 -0.00176 2.03671 R10 2.61166 0.00147 0.00000 -0.02321 -0.02300 2.58866 R11 2.03881 -0.00828 0.00000 -0.00125 -0.00125 2.03755 R12 2.03825 -0.00051 0.00000 -0.00128 -0.00128 2.03697 R13 2.69481 -0.01598 0.00000 0.02012 0.02014 2.71495 R14 2.03513 -0.00336 0.00000 0.00003 0.00003 2.03516 R15 2.04020 -0.00960 0.00000 -0.00101 -0.00101 2.03919 R16 2.04033 -0.00158 0.00000 -0.00039 -0.00039 2.03993 A1 1.02855 -0.01326 0.00000 0.00028 0.00060 1.02916 A2 1.93408 0.01748 0.00000 0.01851 0.01841 1.95249 A3 2.25740 -0.01368 0.00000 -0.01197 -0.01208 2.24532 A4 2.23638 0.00998 0.00000 0.00835 0.00805 2.24443 A5 1.62128 -0.00145 0.00000 0.00427 0.00434 1.62562 A6 2.08331 -0.00367 0.00000 -0.00900 -0.00898 2.07432 A7 2.14448 0.02527 0.00000 0.00177 0.00146 2.14593 A8 2.08164 -0.01529 0.00000 0.00238 0.00252 2.08415 A9 2.02005 -0.00830 0.00000 -0.00346 -0.00325 2.01679 A10 0.97383 -0.00613 0.00000 -0.00980 -0.00940 0.96443 A11 1.91537 0.01516 0.00000 0.00208 0.00204 1.91740 A12 2.27947 -0.01321 0.00000 -0.00703 -0.00710 2.27237 A13 2.24402 0.00330 0.00000 0.00914 0.00905 2.25306 A14 1.74227 -0.00169 0.00000 -0.00470 -0.00490 1.73737 A15 2.05778 -0.00184 0.00000 0.00508 0.00514 2.06292 A16 0.91859 -0.01320 0.00000 -0.04784 -0.04737 0.87123 A17 1.77024 -0.00255 0.00000 -0.00253 -0.00271 1.76754 A18 2.29472 0.00417 0.00000 0.01685 0.01661 2.31133 A19 2.26793 -0.01352 0.00000 -0.01022 -0.01088 2.25705 A20 1.95089 0.01597 0.00000 0.01720 0.01749 1.96838 A21 2.02520 -0.00039 0.00000 0.00152 0.00138 2.02658 A22 2.16638 0.02425 0.00000 0.00425 0.00500 2.17138 A23 2.04904 -0.00993 0.00000 0.00031 -0.00003 2.04901 A24 2.05452 -0.01388 0.00000 -0.00479 -0.00520 2.04932 A25 1.06472 -0.00464 0.00000 0.03807 0.03812 1.10283 A26 1.72310 -0.00518 0.00000 -0.00506 -0.00449 1.71861 A27 2.26287 0.00539 0.00000 -0.00329 -0.00375 2.25912 A28 2.27443 -0.01336 0.00000 -0.01151 -0.01193 2.26251 A29 1.92124 0.01309 0.00000 0.00208 0.00209 1.92333 A30 2.03364 0.00042 0.00000 -0.00205 -0.00229 2.03135 D1 1.11364 -0.00636 0.00000 0.00240 0.00280 1.11644 D2 -1.72647 -0.01139 0.00000 0.00024 0.00046 -1.72600 D3 -3.02566 -0.00378 0.00000 0.00345 0.00372 -3.02194 D4 0.41742 -0.00880 0.00000 0.00129 0.00138 0.41880 D5 -0.02630 -0.00254 0.00000 -0.01745 -0.01737 -0.04367 D6 -2.86641 -0.00757 0.00000 -0.01961 -0.01971 -2.88612 D7 3.12590 -0.00153 0.00000 -0.00466 -0.00421 3.12169 D8 0.82987 0.00975 0.00000 0.01674 0.01697 0.84683 D9 -1.53602 0.01027 0.00000 0.03046 0.03064 -1.50538 D10 1.50064 -0.01022 0.00000 -0.02591 -0.02581 1.47484 D11 -0.79539 0.00106 0.00000 -0.00451 -0.00463 -0.80002 D12 3.12191 0.00157 0.00000 0.00921 0.00904 3.13095 D13 -0.79617 -0.01082 0.00000 -0.02362 -0.02342 -0.81959 D14 -3.09220 0.00046 0.00000 -0.00222 -0.00225 -3.09445 D15 0.82510 0.00098 0.00000 0.01150 0.01143 0.83652 D16 -1.04891 -0.00506 0.00000 0.01719 0.01702 -1.03189 D17 3.07266 -0.00043 0.00000 0.00710 0.00694 3.07960 D18 0.20575 -0.00159 0.00000 0.00542 0.00548 0.21123 D19 1.80100 -0.00158 0.00000 0.02018 0.02016 1.82116 D20 -0.36062 0.00304 0.00000 0.01009 0.01009 -0.35053 D21 3.05567 0.00189 0.00000 0.00841 0.00862 3.06429 D22 3.13723 -0.00260 0.00000 -0.00945 -0.01002 3.12721 D23 -0.84122 -0.01286 0.00000 -0.00092 -0.00067 -0.84189 D24 1.61850 -0.01196 0.00000 0.02161 0.02165 1.64015 D25 -1.59481 0.01221 0.00000 -0.02073 -0.02116 -1.61597 D26 0.70993 0.00195 0.00000 -0.01220 -0.01181 0.69812 D27 -3.11354 0.00285 0.00000 0.01033 0.01050 -3.10303 D28 0.81740 0.01048 0.00000 -0.00798 -0.00856 0.80884 D29 3.12214 0.00022 0.00000 0.00055 0.00079 3.12293 D30 -0.70133 0.00112 0.00000 0.02307 0.02311 -0.67823 D31 1.03289 -0.00072 0.00000 -0.04218 -0.04242 0.99047 D32 -1.93016 -0.00203 0.00000 -0.04016 -0.04033 -1.97048 D33 -0.21813 0.00396 0.00000 0.00535 0.00504 -0.21309 D34 3.10201 0.00266 0.00000 0.00737 0.00714 3.10914 D35 -3.04556 -0.00505 0.00000 -0.02907 -0.02912 -3.07468 D36 0.27458 -0.00636 0.00000 -0.02705 -0.02703 0.24756 D37 -1.15531 0.00275 0.00000 -0.02365 -0.02346 -1.17877 D38 0.17025 0.00060 0.00000 0.01622 0.01600 0.18625 D39 2.94544 0.00236 0.00000 -0.02121 -0.02132 2.92411 D40 1.80722 0.00445 0.00000 -0.02520 -0.02506 1.78216 D41 3.13278 0.00230 0.00000 0.01467 0.01439 -3.13601 D42 -0.37522 0.00406 0.00000 -0.02275 -0.02293 -0.39815 Item Value Threshold Converged? Maximum Force 0.034501 0.000450 NO RMS Force 0.009982 0.000300 NO Maximum Displacement 0.195878 0.001800 NO RMS Displacement 0.048214 0.001200 NO Predicted change in Energy=-3.520199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725253 -0.194731 0.193913 2 6 0 -1.222741 0.438965 -0.965129 3 6 0 -0.433168 -0.218145 -1.906052 4 6 0 0.497443 0.194830 1.957421 5 6 0 1.177078 -0.435756 0.948967 6 6 0 1.588803 0.198146 -0.272804 7 1 0 -2.409097 0.441180 0.735418 8 1 0 -1.206366 1.514637 -1.014837 9 1 0 1.266755 -1.507443 1.006298 10 1 0 1.588858 1.243712 -0.539688 11 1 0 2.286108 -0.432451 -0.803278 12 1 0 -1.620414 -1.225110 0.498041 13 1 0 -0.220282 0.442369 -2.730791 14 1 0 -0.226080 -1.268736 -2.028440 15 1 0 0.317767 1.247528 2.106137 16 1 0 0.340619 -0.439061 2.815031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413318 0.000000 3 C 2.465742 1.393037 0.000000 4 C 2.863930 3.399990 3.995373 0.000000 5 C 3.008608 3.191869 3.285023 1.369862 0.000000 6 C 3.369739 2.905527 2.632330 2.482938 1.436688 7 H 1.079468 2.073476 3.363980 3.162587 3.698009 8 H 2.156909 1.076944 2.096338 3.671400 3.652583 9 H 3.366793 3.724597 3.610237 2.096237 1.076960 10 H 3.686545 2.955284 2.844744 2.920084 2.281725 11 H 4.140280 3.619058 2.942193 3.348771 2.073722 12 H 1.079429 2.251257 2.864122 2.937914 2.941492 13 H 3.350333 2.030394 1.077866 4.749289 4.032907 14 H 2.887882 2.245040 1.077778 4.307273 3.395241 15 H 3.148117 3.529818 4.337022 1.078227 2.216056 16 H 3.346309 4.183854 4.789173 1.077917 2.044962 6 7 8 9 10 6 C 0.000000 7 H 4.130227 0.000000 8 H 3.177536 2.379551 0.000000 9 H 2.156119 4.169220 4.397077 0.000000 10 H 1.079090 4.272423 2.848236 3.172172 0.000000 11 H 1.079486 5.017546 4.004158 2.338644 1.834437 12 H 3.594291 1.858733 3.156968 2.945129 4.179879 13 H 3.061721 4.099453 2.250915 4.469775 2.952300 14 H 2.920239 3.915135 3.120179 3.390454 3.438427 15 H 2.894149 3.156716 3.483505 3.114497 2.935315 16 H 3.390976 3.558167 4.569244 2.295797 3.955245 11 12 13 14 15 11 H 0.000000 12 H 4.193168 0.000000 13 H 3.280641 3.894383 0.000000 14 H 2.917444 2.886032 1.849652 0.000000 15 H 3.893764 3.529371 4.932916 4.870532 0.000000 16 H 4.108179 3.135597 5.643375 4.946587 1.829654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860867 1.483236 -0.260898 2 6 0 1.508611 0.401902 0.378329 3 6 0 1.764874 -0.810809 -0.257450 4 6 0 -1.868108 0.774984 0.242262 5 6 0 -1.491019 -0.389709 -0.372407 6 6 0 -0.738686 -1.436120 0.262489 7 1 0 0.859900 2.371124 0.353027 8 1 0 1.576037 0.386341 1.453048 9 1 0 -1.627970 -0.454246 -1.438672 10 1 0 -0.488856 -1.569769 1.303719 11 1 0 -0.754422 -2.328012 -0.345433 12 1 0 0.518908 1.555779 -1.282157 13 1 0 2.319820 -1.459263 0.400834 14 1 0 1.702000 -1.076550 -1.300060 15 1 0 -1.842645 1.034669 1.288440 16 1 0 -2.482016 1.399031 -0.386696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5680810 2.6337217 1.8966744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2210258306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.27D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998935 0.002608 -0.000657 -0.046068 Ang= 5.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723534. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.542617094 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0041 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 0.004564523 0.049792893 -0.021078481 2 6 -0.000214957 -0.061338660 0.050464622 3 6 0.029205972 0.032788077 0.014549372 4 6 -0.000205798 -0.026793208 -0.004770079 5 6 -0.010740207 0.053735029 -0.026691134 6 6 -0.007141762 -0.044149186 -0.004975842 7 1 0.003010073 -0.010424050 0.010993490 8 1 -0.015920985 -0.003129452 -0.003204727 9 1 0.007816185 0.003816674 0.000910486 10 1 -0.001731023 -0.005584311 0.014763549 11 1 -0.001063226 0.009802745 -0.009756872 12 1 -0.002993402 0.006083342 -0.013814587 13 1 0.013509508 -0.012118985 -0.005869767 14 1 -0.011137636 0.005578769 0.006386839 15 1 0.004640980 -0.005332713 -0.010795830 16 1 -0.011598244 0.007273037 0.002888962 ------------------------------------------------------------------- Cartesian Forces: Max 0.061338660 RMS 0.020446183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037405720 RMS 0.010240404 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.16776 -0.00304 0.00731 0.00740 0.01628 Eigenvalues --- 0.01679 0.01746 0.01957 0.02033 0.02105 Eigenvalues --- 0.02253 0.02277 0.02347 0.02441 0.02472 Eigenvalues --- 0.03096 0.03842 0.06342 0.06407 0.06614 Eigenvalues --- 0.07077 0.07152 0.07288 0.08229 0.12221 Eigenvalues --- 0.13887 0.14465 0.21177 0.35450 0.37751 Eigenvalues --- 0.38238 0.38299 0.38437 0.38627 0.38709 Eigenvalues --- 0.38729 0.38757 0.38782 0.38796 0.39396 Eigenvalues --- 0.44689 0.515851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A10 A25 A16 A1 R13 1 0.28232 0.27573 -0.27296 -0.26018 0.18689 R5 D31 D16 R1 D32 1 0.18002 -0.17530 -0.17452 -0.17280 -0.16820 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04012 0.04012 -0.02311 0.02441 2 R2 -0.64847 -0.64847 -0.01609 -0.00304 3 R3 0.00177 0.00177 0.00003 0.00731 4 R4 0.00149 0.00149 -0.00071 0.00740 5 R5 -0.03877 -0.03877 0.00202 0.01628 6 R6 0.00000 0.00000 -0.00487 0.01679 7 R7 0.65386 0.65386 -0.00271 0.01746 8 R8 -0.00165 -0.00165 -0.00144 0.01957 9 R9 -0.00133 -0.00133 -0.00250 0.02033 10 R10 -0.04063 -0.04063 -0.00156 0.02105 11 R11 -0.00136 -0.00136 0.00164 0.02253 12 R12 -0.00166 -0.00166 0.00047 0.02277 13 R13 0.03487 0.03487 0.00077 0.02347 14 R14 0.00000 0.00000 0.01410 -0.16776 15 R15 0.00152 0.00152 -0.00413 0.02472 16 R16 0.00177 0.00177 -0.00045 0.03096 17 A1 0.09288 0.09288 0.00275 0.03842 18 A2 0.00318 0.00318 -0.00818 0.06342 19 A3 0.00051 0.00051 -0.01687 0.06407 20 A4 -0.02108 -0.02108 -0.00799 0.06614 21 A5 -0.00136 -0.00136 -0.00445 0.07077 22 A6 -0.01505 -0.01505 -0.00283 0.07152 23 A7 -0.01169 -0.01169 -0.00858 0.07288 24 A8 0.01036 0.01036 -0.00004 0.08229 25 A9 0.00426 0.00426 0.00072 0.12221 26 A10 -0.07692 -0.07692 0.00209 0.13887 27 A11 0.00069 0.00069 -0.00010 0.14465 28 A12 0.00160 0.00160 0.02511 0.21177 29 A13 0.02217 0.02217 -0.00327 0.35450 30 A14 0.00088 0.00088 0.00967 0.37751 31 A15 0.01044 0.01044 0.00439 0.38238 32 A16 -0.07426 -0.07426 0.00506 0.38299 33 A17 0.00073 0.00073 0.00027 0.38437 34 A18 0.01833 0.01833 -0.00071 0.38627 35 A19 0.00164 0.00164 -0.00253 0.38709 36 A20 0.00272 0.00272 -0.00872 0.38729 37 A21 0.00890 0.00890 -0.00114 0.38757 38 A22 -0.00722 -0.00722 -0.00080 0.38782 39 A23 0.00369 0.00369 -0.00015 0.38796 40 A24 0.00477 0.00477 -0.01588 0.39396 41 A25 0.08851 0.08851 -0.00106 0.44689 42 A26 0.00022 0.00022 -0.00126 0.51585 43 A27 -0.02120 -0.02120 0.000001000.00000 44 A28 -0.01141 -0.01141 0.000001000.00000 45 A29 0.00087 0.00087 0.000001000.00000 46 A30 -0.01475 -0.01475 0.000001000.00000 47 D1 0.08888 0.08888 0.000001000.00000 48 D2 0.07624 0.07624 0.000001000.00000 49 D3 0.07101 0.07101 0.000001000.00000 50 D4 0.05837 0.05837 0.000001000.00000 51 D5 -0.01374 -0.01374 0.000001000.00000 52 D6 -0.02639 -0.02639 0.000001000.00000 53 D7 0.00694 0.00694 0.000001000.00000 54 D8 0.04082 0.04082 0.000001000.00000 55 D9 0.08664 0.08664 0.000001000.00000 56 D10 -0.07901 -0.07901 0.000001000.00000 57 D11 -0.04513 -0.04513 0.000001000.00000 58 D12 0.00069 0.00069 0.000001000.00000 59 D13 -0.03854 -0.03854 0.000001000.00000 60 D14 -0.00467 -0.00467 0.000001000.00000 61 D15 0.04115 0.04115 0.000001000.00000 62 D16 0.06623 0.06623 0.000001000.00000 63 D17 0.03676 0.03676 0.000001000.00000 64 D18 -0.02071 -0.02071 0.000001000.00000 65 D19 0.07953 0.07953 0.000001000.00000 66 D20 0.05006 0.05006 0.000001000.00000 67 D21 -0.00741 -0.00741 0.000001000.00000 68 D22 -0.00570 -0.00570 0.000001000.00000 69 D23 0.03323 0.03323 0.000001000.00000 70 D24 0.08009 0.08009 0.000001000.00000 71 D25 -0.08478 -0.08478 0.000001000.00000 72 D26 -0.04585 -0.04585 0.000001000.00000 73 D27 0.00101 0.00101 0.000001000.00000 74 D28 -0.03887 -0.03887 0.000001000.00000 75 D29 0.00005 0.00005 0.000001000.00000 76 D30 0.04692 0.04692 0.000001000.00000 77 D31 -0.06720 -0.06720 0.000001000.00000 78 D32 -0.07596 -0.07596 0.000001000.00000 79 D33 0.02270 0.02270 0.000001000.00000 80 D34 0.01394 0.01394 0.000001000.00000 81 D35 -0.03702 -0.03702 0.000001000.00000 82 D36 -0.04577 -0.04577 0.000001000.00000 83 D37 -0.08412 -0.08412 0.000001000.00000 84 D38 0.00829 0.00829 0.000001000.00000 85 D39 -0.06845 -0.06845 0.000001000.00000 86 D40 -0.07547 -0.07547 0.000001000.00000 87 D41 0.01695 0.01695 0.000001000.00000 88 D42 -0.05979 -0.05979 0.000001000.00000 RFO step: Lambda0=3.834128741D-02 Lambda=-2.30207705D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.169 Iteration 1 RMS(Cart)= 0.04131575 RMS(Int)= 0.00714851 Iteration 2 RMS(Cart)= 0.01073610 RMS(Int)= 0.00029930 Iteration 3 RMS(Cart)= 0.00001748 RMS(Int)= 0.00029903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67078 -0.03458 0.00000 -0.01135 -0.01137 2.65941 R2 6.36788 -0.01415 0.00000 -0.26932 -0.26922 6.09866 R3 2.03990 -0.00253 0.00000 -0.00051 -0.00051 2.03939 R4 2.03983 -0.00999 0.00000 -0.00073 -0.00073 2.03910 R5 2.63246 0.01691 0.00000 0.00611 0.00634 2.63880 R6 2.03513 -0.00322 0.00000 0.00001 0.00001 2.03514 R7 7.55016 -0.03741 0.00000 0.09835 0.09811 7.64827 R8 2.03687 -0.00027 0.00000 -0.00131 -0.00131 2.03556 R9 2.03671 -0.00830 0.00000 -0.00182 -0.00182 2.03488 R10 2.58866 0.00705 0.00000 -0.02271 -0.02245 2.56622 R11 2.03755 -0.00747 0.00000 -0.00124 -0.00124 2.03632 R12 2.03697 -0.00029 0.00000 -0.00133 -0.00133 2.03564 R13 2.71495 -0.01450 0.00000 0.02133 0.02132 2.73627 R14 2.03516 -0.00310 0.00000 0.00005 0.00005 2.03521 R15 2.03919 -0.00906 0.00000 -0.00110 -0.00110 2.03809 R16 2.03993 -0.00162 0.00000 -0.00046 -0.00046 2.03947 A1 1.02916 -0.01588 0.00000 -0.00213 -0.00171 1.02745 A2 1.95249 0.01746 0.00000 0.02122 0.02106 1.97356 A3 2.24532 -0.01347 0.00000 -0.01425 -0.01435 2.23097 A4 2.24443 0.01136 0.00000 0.01157 0.01119 2.25562 A5 1.62562 -0.00189 0.00000 0.00439 0.00445 1.63007 A6 2.07432 -0.00351 0.00000 -0.01001 -0.00999 2.06433 A7 2.14593 0.02280 0.00000 -0.00029 -0.00063 2.14530 A8 2.08415 -0.01365 0.00000 0.00374 0.00388 2.08803 A9 2.01679 -0.00773 0.00000 -0.00286 -0.00262 2.01418 A10 0.96443 -0.00189 0.00000 -0.00471 -0.00436 0.96007 A11 1.91740 0.01298 0.00000 0.00179 0.00173 1.91914 A12 2.27237 -0.01215 0.00000 -0.00825 -0.00830 2.26407 A13 2.25306 0.00178 0.00000 0.00994 0.00991 2.26298 A14 1.73737 -0.00178 0.00000 -0.00664 -0.00684 1.73053 A15 2.06292 -0.00139 0.00000 0.00544 0.00548 2.06840 A16 0.87123 -0.01602 0.00000 -0.05038 -0.04988 0.82135 A17 1.76754 -0.00161 0.00000 -0.00328 -0.00350 1.76404 A18 2.31133 0.00443 0.00000 0.01883 0.01857 2.32989 A19 2.25705 -0.01335 0.00000 -0.01315 -0.01391 2.24314 A20 1.96838 0.01656 0.00000 0.01955 0.01997 1.98834 A21 2.02658 -0.00098 0.00000 0.00120 0.00103 2.02761 A22 2.17138 0.02298 0.00000 0.00521 0.00611 2.17748 A23 2.04901 -0.00875 0.00000 0.00038 -0.00002 2.04899 A24 2.04932 -0.01377 0.00000 -0.00559 -0.00609 2.04324 A25 1.10283 -0.00157 0.00000 0.03935 0.03933 1.14216 A26 1.71861 -0.00539 0.00000 -0.00397 -0.00325 1.71535 A27 2.25912 0.00552 0.00000 -0.00023 -0.00068 2.25844 A28 2.26251 -0.01249 0.00000 -0.01407 -0.01454 2.24797 A29 1.92333 0.01107 0.00000 0.00164 0.00149 1.92482 A30 2.03135 0.00057 0.00000 -0.00274 -0.00304 2.02831 D1 1.11644 -0.01012 0.00000 -0.00230 -0.00179 1.11466 D2 -1.72600 -0.01429 0.00000 -0.00425 -0.00393 -1.72993 D3 -3.02194 -0.00621 0.00000 0.00136 0.00168 -3.02027 D4 0.41880 -0.01038 0.00000 -0.00059 -0.00046 0.41833 D5 -0.04367 -0.00256 0.00000 -0.02134 -0.02125 -0.06493 D6 -2.88612 -0.00673 0.00000 -0.02329 -0.02339 -2.90952 D7 3.12169 -0.00265 0.00000 -0.00389 -0.00338 3.11831 D8 0.84683 0.00839 0.00000 0.01929 0.01957 0.86641 D9 -1.50538 0.00883 0.00000 0.02923 0.02948 -1.47590 D10 1.47484 -0.00876 0.00000 -0.02549 -0.02542 1.44942 D11 -0.80002 0.00228 0.00000 -0.00231 -0.00246 -0.80249 D12 3.13095 0.00272 0.00000 0.00763 0.00744 3.13839 D13 -0.81959 -0.01024 0.00000 -0.02440 -0.02420 -0.84379 D14 -3.09445 0.00080 0.00000 -0.00122 -0.00124 -3.09569 D15 0.83652 0.00124 0.00000 0.00872 0.00866 0.84518 D16 -1.03189 -0.00758 0.00000 0.01706 0.01696 -1.01494 D17 3.07960 -0.00212 0.00000 0.00585 0.00572 3.08532 D18 0.21123 -0.00027 0.00000 0.00915 0.00919 0.22042 D19 1.82116 -0.00475 0.00000 0.01997 0.02003 1.84119 D20 -0.35053 0.00071 0.00000 0.00875 0.00879 -0.34174 D21 3.06429 0.00256 0.00000 0.01205 0.01226 3.07655 D22 3.12721 -0.00418 0.00000 -0.01280 -0.01347 3.11374 D23 -0.84189 -0.01327 0.00000 -0.00274 -0.00241 -0.84430 D24 1.64015 -0.01141 0.00000 0.02228 0.02237 1.66252 D25 -1.61597 0.01212 0.00000 -0.02123 -0.02178 -1.63775 D26 0.69812 0.00303 0.00000 -0.01117 -0.01072 0.68740 D27 -3.10303 0.00488 0.00000 0.01385 0.01406 -3.08898 D28 0.80884 0.00926 0.00000 -0.00939 -0.01006 0.79878 D29 3.12293 0.00017 0.00000 0.00068 0.00100 3.12393 D30 -0.67823 0.00202 0.00000 0.02569 0.02578 -0.65245 D31 0.99047 -0.00110 0.00000 -0.04398 -0.04435 0.94612 D32 -1.97048 -0.00252 0.00000 -0.04341 -0.04366 -2.01414 D33 -0.21309 0.00476 0.00000 0.00636 0.00594 -0.20715 D34 3.10914 0.00335 0.00000 0.00693 0.00663 3.11577 D35 -3.07468 -0.00576 0.00000 -0.02818 -0.02831 -3.10298 D36 0.24756 -0.00717 0.00000 -0.02761 -0.02762 0.21993 D37 -1.17877 0.00221 0.00000 -0.02430 -0.02411 -1.20288 D38 0.18625 0.00140 0.00000 0.01701 0.01673 0.20299 D39 2.92411 0.00013 0.00000 -0.02722 -0.02732 2.89679 D40 1.78216 0.00410 0.00000 -0.02431 -0.02423 1.75793 D41 -3.13601 0.00329 0.00000 0.01700 0.01662 -3.11939 D42 -0.39815 0.00202 0.00000 -0.02723 -0.02744 -0.42558 Item Value Threshold Converged? Maximum Force 0.037406 0.000450 NO RMS Force 0.010240 0.000300 NO Maximum Displacement 0.201897 0.001800 NO RMS Displacement 0.048863 0.001200 NO Predicted change in Energy=-3.203223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680277 -0.182750 0.183054 2 6 0 -1.186984 0.441658 -0.977664 3 6 0 -0.398219 -0.222124 -1.919557 4 6 0 0.519464 0.187885 2.000941 5 6 0 1.139372 -0.435638 0.966024 6 6 0 1.489710 0.196891 -0.288484 7 1 0 -2.367038 0.437866 0.737913 8 1 0 -1.173893 1.516756 -1.039411 9 1 0 1.233212 -1.507292 1.017572 10 1 0 1.484718 1.245353 -0.541238 11 1 0 2.179269 -0.423277 -0.840449 12 1 0 -1.578462 -1.217374 0.472053 13 1 0 -0.184961 0.432886 -2.747679 14 1 0 -0.200597 -1.274599 -2.032559 15 1 0 0.348922 1.242184 2.144230 16 1 0 0.375797 -0.438492 2.865463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407299 0.000000 3 C 2.462964 1.396395 0.000000 4 C 2.877663 3.442159 4.047290 0.000000 5 C 2.937246 3.155869 3.276637 1.357984 0.000000 6 C 3.227273 2.774810 2.529871 2.486549 1.447971 7 H 1.079200 2.082245 3.372533 3.160637 3.620768 8 H 2.153872 1.076949 2.097624 3.725197 3.631089 9 H 3.307454 3.692794 3.597214 2.085684 1.076989 10 H 3.547008 2.823895 2.756574 2.917641 2.284039 11 H 4.000188 3.478304 2.801496 3.346935 2.084438 12 H 1.079043 2.237705 2.846628 2.951871 2.870843 13 H 3.347263 2.033981 1.077174 4.806832 4.037299 14 H 2.879328 2.243056 1.076814 4.350456 3.389819 15 H 3.161376 3.570164 4.383695 1.077572 2.197286 16 H 3.389420 4.241059 4.852044 1.077212 2.047175 6 7 8 9 10 6 C 0.000000 7 H 3.998258 0.000000 8 H 3.066058 2.397181 0.000000 9 H 2.162363 4.101665 4.378378 0.000000 10 H 1.078509 4.138150 2.718463 3.173357 0.000000 11 H 1.079243 4.888937 3.879046 2.349969 1.832008 12 H 3.462981 1.852662 3.150185 2.878742 4.058922 13 H 2.984603 4.112279 2.251875 4.466836 2.883801 14 H 2.839757 3.911716 3.118543 3.378351 3.378532 15 H 2.883076 3.162451 3.539763 3.100152 2.915782 16 H 3.404687 3.580171 4.633851 2.300477 3.958617 11 12 13 14 15 11 H 0.000000 12 H 4.058792 0.000000 13 H 3.155966 3.877096 0.000000 14 H 2.794572 2.859172 1.851255 0.000000 15 H 3.877143 3.544067 4.987060 4.907314 0.000000 16 H 4.121472 3.186565 5.707987 5.002192 1.829090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725753 1.501286 -0.260745 2 6 0 1.464939 0.486580 0.375232 3 6 0 1.816740 -0.706866 -0.258676 4 6 0 -1.971413 0.629589 0.235628 5 6 0 -1.449490 -0.469598 -0.367286 6 6 0 -0.554477 -1.413476 0.268848 7 1 0 0.645035 2.400100 0.331110 8 1 0 1.547506 0.481154 1.448997 9 1 0 -1.580392 -0.559779 -1.432480 10 1 0 -0.301792 -1.506733 1.313182 11 1 0 -0.477681 -2.313088 -0.322393 12 1 0 0.391248 1.532679 -1.286149 13 1 0 2.425420 -1.306199 0.397534 14 1 0 1.770153 -0.971968 -1.301307 15 1 0 -1.964807 0.888089 1.281714 16 1 0 -2.646996 1.190663 -0.388207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7561202 2.6425207 1.9314833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6452646396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999271 0.003262 -0.000699 -0.038033 Ang= 4.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723690. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.545509045 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0038 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 -0.003441113 0.047585660 -0.028050045 2 6 -0.010794365 -0.057864573 0.057930187 3 6 0.038154179 0.030958389 0.021059017 4 6 0.001975221 -0.021167192 -0.003113347 5 6 -0.010968669 0.046029252 -0.028353809 6 6 -0.004705041 -0.043111446 -0.013196074 7 1 0.004046957 -0.008608413 0.009817574 8 1 -0.015463650 -0.002997333 -0.002886167 9 1 0.007541475 0.003499211 -0.000049865 10 1 0.000083022 -0.005103973 0.014753385 11 1 0.001304170 0.010414924 -0.007149740 12 1 -0.002248607 0.005941981 -0.012463466 13 1 0.013470539 -0.012052084 -0.006224188 14 1 -0.011768946 0.004865335 0.005050704 15 1 0.002816211 -0.004896372 -0.010024992 16 1 -0.010001385 0.006506634 0.002900825 ------------------------------------------------------------------- Cartesian Forces: Max 0.057930187 RMS 0.020539768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042297299 RMS 0.010761738 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.16407 -0.00378 0.00724 0.00736 0.01148 Eigenvalues --- 0.01636 0.01727 0.01850 0.02000 0.02058 Eigenvalues --- 0.02119 0.02268 0.02329 0.02424 0.02962 Eigenvalues --- 0.03206 0.04257 0.06322 0.06401 0.06598 Eigenvalues --- 0.07068 0.07178 0.07326 0.08231 0.12206 Eigenvalues --- 0.13893 0.14465 0.20971 0.35455 0.37821 Eigenvalues --- 0.38238 0.38298 0.38438 0.38628 0.38708 Eigenvalues --- 0.38729 0.38755 0.38783 0.38796 0.39601 Eigenvalues --- 0.44606 0.518981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A10 A25 A16 A1 R13 1 0.28837 0.27599 -0.26587 -0.25260 0.19117 R5 D16 D31 R1 D19 1 0.18180 -0.17870 -0.17357 -0.17288 -0.16912 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04103 -0.17288 0.04021 -0.16407 2 R2 -0.64085 0.02063 -0.03671 -0.00378 3 R3 0.00184 0.00088 0.00169 0.00724 4 R4 0.00157 0.00452 -0.00155 0.00736 5 R5 -0.03854 0.18180 0.00869 0.01148 6 R6 0.00000 0.00014 0.00631 0.01636 7 R7 0.65706 -0.02233 -0.01067 0.01727 8 R8 -0.00159 -0.00051 0.00956 0.01850 9 R9 -0.00123 -0.00283 0.00616 0.02000 10 R10 -0.04025 -0.15751 -0.00126 0.02058 11 R11 -0.00130 0.00372 0.00019 0.02119 12 R12 -0.00160 -0.00015 0.00129 0.02268 13 R13 0.03177 0.19117 0.00239 0.02329 14 R14 -0.00001 0.00008 -0.00732 0.02424 15 R15 0.00162 -0.00290 0.00438 0.02962 16 R16 0.00183 0.00019 0.00779 0.03206 17 A1 0.09770 -0.25260 0.00644 0.04257 18 A2 0.00160 0.09045 -0.01721 0.06322 19 A3 -0.00028 -0.04044 -0.03037 0.06401 20 A4 -0.02337 0.07746 -0.01405 0.06598 21 A5 0.00088 0.02534 -0.00722 0.07068 22 A6 -0.01523 -0.02302 -0.01289 0.07178 23 A7 -0.01557 -0.02367 -0.00955 0.07326 24 A8 0.01183 0.05779 0.00030 0.08231 25 A9 0.00758 -0.03409 0.00028 0.12206 26 A10 -0.07570 0.28837 0.00290 0.13893 27 A11 0.00156 -0.10863 -0.00074 0.14465 28 A12 0.00095 0.02757 0.04708 0.20971 29 A13 0.02344 -0.07013 -0.00740 0.35455 30 A14 -0.00041 -0.03356 0.02115 0.37821 31 A15 0.01003 0.03287 0.00833 0.38238 32 A16 -0.06977 -0.26587 0.00968 0.38298 33 A17 -0.00052 0.03086 0.00106 0.38438 34 A18 0.01826 0.06528 -0.00171 0.38628 35 A19 -0.00045 -0.03633 -0.00613 0.38708 36 A20 0.00326 0.11587 -0.01550 0.38729 37 A21 0.00812 -0.03987 -0.00013 0.38755 38 A22 -0.00836 0.04734 -0.00150 0.38783 39 A23 0.00464 0.01295 -0.00003 0.38796 40 A24 0.00534 -0.06027 -0.04070 0.39601 41 A25 0.08935 0.27599 0.00430 0.44606 42 A26 0.00357 -0.01570 0.01019 0.51898 43 A27 -0.02346 -0.07580 0.000001000.00000 44 A28 -0.01308 0.01137 0.000001000.00000 45 A29 0.00044 -0.10951 0.000001000.00000 46 A30 -0.01628 0.02015 0.000001000.00000 47 D1 0.09541 -0.15775 0.000001000.00000 48 D2 0.07837 -0.15272 0.000001000.00000 49 D3 0.07850 -0.13596 0.000001000.00000 50 D4 0.06146 -0.13093 0.000001000.00000 51 D5 -0.01267 0.03748 0.000001000.00000 52 D6 -0.02970 0.04251 0.000001000.00000 53 D7 0.01036 -0.07467 0.000001000.00000 54 D8 0.04297 -0.04422 0.000001000.00000 55 D9 0.08853 0.01896 0.000001000.00000 56 D10 -0.07853 0.03226 0.000001000.00000 57 D11 -0.04593 0.06271 0.000001000.00000 58 D12 -0.00037 0.12589 0.000001000.00000 59 D13 -0.03775 -0.02358 0.000001000.00000 60 D14 -0.00514 0.00687 0.000001000.00000 61 D15 0.04042 0.07004 0.000001000.00000 62 D16 0.06393 -0.17870 0.000001000.00000 63 D17 0.03261 -0.14447 0.000001000.00000 64 D18 -0.02281 0.06130 0.000001000.00000 65 D19 0.08118 -0.16912 0.000001000.00000 66 D20 0.04987 -0.13489 0.000001000.00000 67 D21 -0.00556 0.07088 0.000001000.00000 68 D22 -0.00778 -0.13381 0.000001000.00000 69 D23 0.03438 -0.06072 0.000001000.00000 70 D24 0.08023 0.01772 0.000001000.00000 71 D25 -0.08751 0.00271 0.000001000.00000 72 D26 -0.04535 0.07581 0.000001000.00000 73 D27 0.00050 0.15425 0.000001000.00000 74 D28 -0.04156 -0.07369 0.000001000.00000 75 D29 0.00061 -0.00060 0.000001000.00000 76 D30 0.04645 0.07784 0.000001000.00000 77 D31 -0.06545 -0.17357 0.000001000.00000 78 D32 -0.07689 -0.16723 0.000001000.00000 79 D33 0.02446 0.06008 0.000001000.00000 80 D34 0.01301 0.06641 0.000001000.00000 81 D35 -0.03160 -0.13680 0.000001000.00000 82 D36 -0.04304 -0.13046 0.000001000.00000 83 D37 -0.08765 -0.15924 0.000001000.00000 84 D38 0.00484 0.05769 0.000001000.00000 85 D39 -0.07320 -0.14406 0.000001000.00000 86 D40 -0.07630 -0.15870 0.000001000.00000 87 D41 0.01619 0.05823 0.000001000.00000 88 D42 -0.06185 -0.14352 0.000001000.00000 RFO step: Lambda0=9.324781078D-03 Lambda=-5.92724139D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.05312627 RMS(Int)= 0.00651468 Iteration 2 RMS(Cart)= 0.01017679 RMS(Int)= 0.00032265 Iteration 3 RMS(Cart)= 0.00001892 RMS(Int)= 0.00032244 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65941 -0.04230 0.00000 -0.01360 -0.01402 2.64539 R2 6.09866 -0.00615 0.00000 -0.08697 -0.08641 6.01225 R3 2.03939 -0.00248 0.00000 -0.00291 -0.00291 2.03648 R4 2.03910 -0.00925 0.00000 -0.00509 -0.00509 2.03400 R5 2.63880 0.02134 0.00000 -0.00400 -0.00438 2.63442 R6 2.03514 -0.00301 0.00000 -0.00027 -0.00027 2.03487 R7 7.64827 -0.04030 0.00000 -0.26179 -0.26169 7.38658 R8 2.03556 0.00012 0.00000 -0.00165 -0.00165 2.03392 R9 2.03488 -0.00745 0.00000 -0.00337 -0.00337 2.03151 R10 2.56622 0.01332 0.00000 0.01992 0.01956 2.58578 R11 2.03632 -0.00657 0.00000 -0.00362 -0.00362 2.03270 R12 2.03564 -0.00012 0.00000 -0.00179 -0.00179 2.03385 R13 2.73627 -0.01096 0.00000 -0.02785 -0.02824 2.70803 R14 2.03521 -0.00283 0.00000 -0.00017 -0.00017 2.03504 R15 2.03809 -0.00842 0.00000 -0.00393 -0.00393 2.03416 R16 2.03947 -0.00149 0.00000 -0.00244 -0.00244 2.03703 A1 1.02745 -0.01826 0.00000 -0.01282 -0.01305 1.01439 A2 1.97356 0.01725 0.00000 0.02197 0.02206 1.99561 A3 2.23097 -0.01301 0.00000 -0.02116 -0.02126 2.20971 A4 2.25562 0.01277 0.00000 0.02246 0.02235 2.27797 A5 1.63007 -0.00261 0.00000 0.00324 0.00327 1.63335 A6 2.06433 -0.00331 0.00000 -0.00502 -0.00530 2.05903 A7 2.14530 0.02003 0.00000 0.01789 0.01711 2.16240 A8 2.08803 -0.01177 0.00000 -0.01671 -0.01641 2.07163 A9 2.01418 -0.00719 0.00000 -0.00210 -0.00167 2.01251 A10 0.96007 0.00276 0.00000 -0.02610 -0.02689 0.93317 A11 1.91914 0.01054 0.00000 0.03192 0.03240 1.95154 A12 2.26407 -0.01099 0.00000 -0.02726 -0.02746 2.23661 A13 2.26298 0.00023 0.00000 0.02192 0.02220 2.28517 A14 1.73053 -0.00194 0.00000 -0.00457 -0.00471 1.72582 A15 2.06840 -0.00086 0.00000 -0.00494 -0.00511 2.06329 A16 0.82135 -0.01847 0.00000 0.01288 0.01207 0.83342 A17 1.76404 -0.00065 0.00000 -0.01438 -0.01400 1.75004 A18 2.32989 0.00450 0.00000 0.00965 0.00971 2.33960 A19 2.24314 -0.01308 0.00000 -0.02270 -0.02292 2.22022 A20 1.98834 0.01688 0.00000 0.01325 0.01356 2.00190 A21 2.02761 -0.00153 0.00000 0.00501 0.00479 2.03241 A22 2.17748 0.02192 0.00000 0.01068 0.01054 2.18802 A23 2.04899 -0.00769 0.00000 -0.00754 -0.00748 2.04151 A24 2.04324 -0.01373 0.00000 -0.00397 -0.00395 2.03929 A25 1.14216 0.00111 0.00000 -0.05242 -0.05262 1.08954 A26 1.71535 -0.00528 0.00000 -0.00260 -0.00330 1.71205 A27 2.25844 0.00624 0.00000 0.03540 0.03529 2.29373 A28 2.24797 -0.01178 0.00000 -0.02669 -0.02711 2.22086 A29 1.92482 0.00906 0.00000 0.03120 0.03201 1.95683 A30 2.02831 0.00038 0.00000 -0.00108 -0.00142 2.02689 D1 1.11466 -0.01418 0.00000 -0.02831 -0.02825 1.08640 D2 -1.72993 -0.01711 0.00000 -0.02401 -0.02380 -1.75373 D3 -3.02027 -0.00893 0.00000 -0.01316 -0.01327 -3.03354 D4 0.41833 -0.01186 0.00000 -0.00885 -0.00882 0.40951 D5 -0.06493 -0.00279 0.00000 -0.04013 -0.04011 -0.10504 D6 -2.90952 -0.00572 0.00000 -0.03582 -0.03565 -2.94517 D7 3.11831 -0.00381 0.00000 0.00474 0.00533 3.12364 D8 0.86641 0.00705 0.00000 0.02367 0.02355 0.88996 D9 -1.47590 0.00697 0.00000 -0.00668 -0.00692 -1.48282 D10 1.44942 -0.00724 0.00000 -0.00431 -0.00371 1.44571 D11 -0.80249 0.00362 0.00000 0.01462 0.01451 -0.78798 D12 3.13839 0.00354 0.00000 -0.01573 -0.01596 3.12242 D13 -0.84379 -0.00944 0.00000 -0.01832 -0.01789 -0.86168 D14 -3.09569 0.00141 0.00000 0.00060 0.00032 -3.09537 D15 0.84518 0.00134 0.00000 -0.02975 -0.03015 0.81504 D16 -1.01494 -0.00974 0.00000 0.02736 0.02759 -0.98735 D17 3.08532 -0.00356 0.00000 0.01850 0.01891 3.10423 D18 0.22042 0.00148 0.00000 0.01855 0.01869 0.23912 D19 1.84119 -0.00788 0.00000 0.02073 0.02081 1.86200 D20 -0.34174 -0.00171 0.00000 0.01187 0.01213 -0.32961 D21 3.07655 0.00333 0.00000 0.01192 0.01191 3.08846 D22 3.11374 -0.00598 0.00000 0.00849 0.00848 3.12223 D23 -0.84430 -0.01363 0.00000 -0.01752 -0.01746 -0.86176 D24 1.66252 -0.01081 0.00000 -0.01809 -0.01774 1.64478 D25 -1.63775 0.01193 0.00000 0.01766 0.01730 -1.62045 D26 0.68740 0.00429 0.00000 -0.00834 -0.00865 0.67874 D27 -3.08898 0.00711 0.00000 -0.00891 -0.00893 -3.09790 D28 0.79878 0.00784 0.00000 0.02895 0.02876 0.82754 D29 3.12393 0.00019 0.00000 0.00295 0.00282 3.12674 D30 -0.65245 0.00301 0.00000 0.00238 0.00254 -0.64991 D31 0.94612 -0.00134 0.00000 0.00173 0.00101 0.94713 D32 -2.01414 -0.00306 0.00000 0.00786 0.00740 -2.00675 D33 -0.20715 0.00566 0.00000 -0.01898 -0.01886 -0.22601 D34 3.11577 0.00393 0.00000 -0.01284 -0.01247 3.10330 D35 -3.10298 -0.00620 0.00000 0.00183 0.00148 -3.10150 D36 0.21993 -0.00793 0.00000 0.00797 0.00787 0.22781 D37 -1.20288 0.00154 0.00000 0.04898 0.04882 -1.15406 D38 0.20299 0.00210 0.00000 0.01452 0.01493 0.21792 D39 2.89679 -0.00280 0.00000 0.02595 0.02625 2.92304 D40 1.75793 0.00382 0.00000 0.04251 0.04210 1.80004 D41 -3.11939 0.00437 0.00000 0.00806 0.00821 -3.11118 D42 -0.42558 -0.00053 0.00000 0.01948 0.01953 -0.40605 Item Value Threshold Converged? Maximum Force 0.042297 0.000450 NO RMS Force 0.010762 0.000300 NO Maximum Displacement 0.198215 0.001800 NO RMS Displacement 0.061612 0.001200 NO Predicted change in Energy=-1.759231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623376 -0.173004 0.244340 2 6 0 -1.150876 0.436693 -0.923854 3 6 0 -0.363032 -0.210456 -1.874617 4 6 0 0.436696 0.184477 1.931072 5 6 0 1.104886 -0.434579 0.909975 6 6 0 1.486409 0.182418 -0.325874 7 1 0 -2.303841 0.434323 0.818336 8 1 0 -1.154662 1.511819 -0.983837 9 1 0 1.206076 -1.504993 0.970661 10 1 0 1.478588 1.233250 -0.559101 11 1 0 2.182917 -0.422503 -0.883483 12 1 0 -1.524551 -1.210906 0.511771 13 1 0 -0.140879 0.428399 -2.711838 14 1 0 -0.174980 -1.264115 -1.975274 15 1 0 0.269752 1.240013 2.053581 16 1 0 0.270907 -0.430902 2.798351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399880 0.000000 3 C 2.465734 1.394077 0.000000 4 C 2.686402 3.276369 3.908811 0.000000 5 C 2.820444 3.034880 3.155783 1.368336 0.000000 6 C 3.181545 2.716156 2.444051 2.489117 1.433027 7 H 1.077660 2.089153 3.381490 2.968358 3.518921 8 H 2.136993 1.076805 2.094373 3.576444 3.532781 9 H 3.210535 3.593682 3.497646 2.090129 1.076898 10 H 3.499322 2.771575 2.684481 2.895932 2.253772 11 H 3.977701 3.442967 2.740286 3.367407 2.092555 12 H 1.076348 2.217032 2.836348 2.794279 2.770413 13 H 3.361320 2.053546 1.076303 4.685051 3.926091 14 H 2.866192 2.224995 1.075031 4.210950 3.263563 15 H 2.975552 3.395383 4.234975 1.075656 2.193067 16 H 3.190265 4.077866 4.720921 1.076266 2.064339 6 7 8 9 10 6 C 0.000000 7 H 3.967199 0.000000 8 H 3.029105 2.393624 0.000000 9 H 2.146379 4.012937 4.300500 0.000000 10 H 1.076431 4.103948 2.681792 3.148397 0.000000 11 H 1.077952 4.874560 3.858900 2.358782 1.828338 12 H 3.421823 1.846092 3.128401 2.784491 4.017401 13 H 2.898516 4.140117 2.277618 4.371852 2.811536 14 H 2.751943 3.901409 3.106209 3.262494 3.313105 15 H 2.874120 2.966201 3.365820 3.095881 2.878791 16 H 3.407988 3.361309 4.484568 2.317038 3.937051 11 12 13 14 15 11 H 0.000000 12 H 4.039013 0.000000 13 H 3.076840 3.872147 0.000000 14 H 2.731299 2.830117 1.846157 0.000000 15 H 3.879498 3.406421 4.851448 4.764464 0.000000 16 H 4.148705 3.010070 5.591971 4.866266 1.829382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578727 1.511528 -0.261646 2 6 0 1.380862 0.546913 0.359450 3 6 0 1.787378 -0.637642 -0.252941 4 6 0 -1.892988 0.584656 0.236645 5 6 0 -1.364903 -0.530136 -0.355563 6 6 0 -0.458609 -1.449394 0.266661 7 1 0 0.443808 2.413535 0.312401 8 1 0 1.477851 0.567618 1.431678 9 1 0 -1.510730 -0.634609 -1.417415 10 1 0 -0.210426 -1.512635 1.312180 11 1 0 -0.345773 -2.357015 -0.303842 12 1 0 0.256177 1.513603 -1.288527 13 1 0 2.428249 -1.219233 0.386953 14 1 0 1.738892 -0.897014 -1.295086 15 1 0 -1.873860 0.836731 1.282173 16 1 0 -2.586988 1.133469 -0.376150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7282316 2.8855367 2.0458388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9511856128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.24D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.002583 -0.002702 -0.022054 Ang= 2.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723957. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.562398993 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0035 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 -0.001745009 0.038969016 -0.021499186 2 6 -0.011244213 -0.044977405 0.045369150 3 6 0.034418311 0.026232778 0.025183159 4 6 0.003331636 -0.020983190 -0.014206633 5 6 -0.005191975 0.040034413 -0.017774267 6 6 -0.007775528 -0.036243842 -0.011373161 7 1 0.003216434 -0.007204349 0.007912729 8 1 -0.014097062 -0.002343896 -0.003282324 9 1 0.006967604 0.002797236 0.000800507 10 1 0.001201767 -0.003500771 0.012706311 11 1 0.001155202 0.008287888 -0.005540501 12 1 -0.003844513 0.003930204 -0.010958534 13 1 0.011074190 -0.009864265 -0.004559427 14 1 -0.010674902 0.003243411 0.003425134 15 1 0.003009998 -0.003588586 -0.007931258 16 1 -0.009801939 0.005211358 0.001728301 ------------------------------------------------------------------- Cartesian Forces: Max 0.045369150 RMS 0.017207018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038197043 RMS 0.008908223 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15904 -0.00092 0.00725 0.00738 0.01240 Eigenvalues --- 0.01614 0.01746 0.01853 0.02046 0.02060 Eigenvalues --- 0.02114 0.02292 0.02378 0.02459 0.02928 Eigenvalues --- 0.03184 0.04829 0.06340 0.06501 0.06605 Eigenvalues --- 0.07067 0.07178 0.07442 0.08285 0.12228 Eigenvalues --- 0.13892 0.14468 0.21461 0.35485 0.37815 Eigenvalues --- 0.38237 0.38296 0.38439 0.38628 0.38712 Eigenvalues --- 0.38741 0.38760 0.38788 0.38804 0.39578 Eigenvalues --- 0.44796 0.521131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A10 A16 A1 A25 R13 1 0.27603 -0.27394 -0.26345 0.25739 0.18920 D31 R5 R1 D1 D32 1 -0.17943 0.17732 -0.17663 -0.17182 -0.17113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04077 -0.17663 0.04124 -0.15904 2 R2 -0.63639 -0.06321 -0.03290 -0.00092 3 R3 0.00195 0.00023 0.00117 0.00725 4 R4 0.00177 0.00424 -0.00277 0.00738 5 R5 -0.03828 0.17732 0.00358 0.01240 6 R6 0.00001 0.00039 0.00550 0.01614 7 R7 0.66569 -0.10003 -0.00601 0.01746 8 R8 -0.00152 -0.00105 -0.00894 0.01853 9 R9 -0.00109 -0.00310 0.00238 0.02046 10 R10 -0.04020 -0.15377 -0.00416 0.02060 11 R11 -0.00114 0.00353 0.00128 0.02114 12 R12 -0.00152 -0.00089 0.00122 0.02292 13 R13 0.03424 0.18920 0.00025 0.02378 14 R14 0.00000 0.00040 -0.00778 0.02459 15 R15 0.00177 -0.00308 0.00585 0.02928 16 R16 0.00192 -0.00054 0.00717 0.03184 17 A1 0.09356 -0.26345 0.01172 0.04829 18 A2 0.00015 0.10242 -0.00728 0.06340 19 A3 0.00003 -0.04582 -0.02275 0.06501 20 A4 -0.02345 0.08782 0.01628 0.06605 21 A5 0.00228 0.02568 -0.00399 0.07067 22 A6 -0.01517 -0.02668 -0.00787 0.07178 23 A7 -0.01309 -0.01994 -0.00786 0.07442 24 A8 0.01114 0.05455 0.00278 0.08285 25 A9 0.00544 -0.03580 0.00022 0.12228 26 A10 -0.07213 0.27603 0.00210 0.13892 27 A11 -0.00030 -0.10209 -0.00076 0.14468 28 A12 0.00222 0.02142 0.03445 0.21461 29 A13 0.02104 -0.06132 -0.00640 0.35485 30 A14 -0.00144 -0.03130 0.01690 0.37815 31 A15 0.01061 0.03195 0.00699 0.38237 32 A16 -0.06865 -0.27394 0.00731 0.38296 33 A17 -0.00113 0.02353 0.00076 0.38439 34 A18 0.01699 0.07501 -0.00142 0.38628 35 A19 0.00156 -0.04175 0.00026 0.38712 36 A20 0.00148 0.12195 -0.01086 0.38741 37 A21 0.00901 -0.03723 -0.00355 0.38760 38 A22 -0.00830 0.04230 0.00270 0.38788 39 A23 0.00432 0.01526 -0.00290 0.38804 40 A24 0.00550 -0.05785 -0.03075 0.39578 41 A25 0.08835 0.25739 0.00070 0.44796 42 A26 0.00429 -0.01007 0.00492 0.52113 43 A27 -0.02322 -0.06317 0.000001000.00000 44 A28 -0.01001 0.00697 0.000001000.00000 45 A29 -0.00203 -0.10413 0.000001000.00000 46 A30 -0.01542 0.01975 0.000001000.00000 47 D1 0.09174 -0.17182 0.000001000.00000 48 D2 0.07658 -0.16173 0.000001000.00000 49 D3 0.07575 -0.14677 0.000001000.00000 50 D4 0.06059 -0.13669 0.000001000.00000 51 D5 -0.00984 0.01946 0.000001000.00000 52 D6 -0.02500 0.02955 0.000001000.00000 53 D7 0.00716 -0.08089 0.000001000.00000 54 D8 0.04113 -0.03595 0.000001000.00000 55 D9 0.08781 0.01450 0.000001000.00000 56 D10 -0.07972 0.02941 0.000001000.00000 57 D11 -0.04575 0.07434 0.000001000.00000 58 D12 0.00093 0.12479 0.000001000.00000 59 D13 -0.03849 -0.03524 0.000001000.00000 60 D14 -0.00452 0.00969 0.000001000.00000 61 D15 0.04215 0.06014 0.000001000.00000 62 D16 0.06230 -0.16005 0.000001000.00000 63 D17 0.03320 -0.13705 0.000001000.00000 64 D18 -0.02181 0.06874 0.000001000.00000 65 D19 0.07803 -0.15573 0.000001000.00000 66 D20 0.04893 -0.13273 0.000001000.00000 67 D21 -0.00608 0.07306 0.000001000.00000 68 D22 -0.00580 -0.13580 0.000001000.00000 69 D23 0.03664 -0.06638 0.000001000.00000 70 D24 0.08124 0.01973 0.000001000.00000 71 D25 -0.08660 0.00074 0.000001000.00000 72 D26 -0.04416 0.07016 0.000001000.00000 73 D27 0.00043 0.15627 0.000001000.00000 74 D28 -0.04214 -0.06755 0.000001000.00000 75 D29 0.00029 0.00187 0.000001000.00000 76 D30 0.04489 0.08798 0.000001000.00000 77 D31 -0.06375 -0.17943 0.000001000.00000 78 D32 -0.07436 -0.17113 0.000001000.00000 79 D33 0.02306 0.05363 0.000001000.00000 80 D34 0.01245 0.06193 0.000001000.00000 81 D35 -0.03320 -0.13975 0.000001000.00000 82 D36 -0.04380 -0.13145 0.000001000.00000 83 D37 -0.08646 -0.14588 0.000001000.00000 84 D38 0.00437 0.06163 0.000001000.00000 85 D39 -0.07141 -0.14144 0.000001000.00000 86 D40 -0.07598 -0.14714 0.000001000.00000 87 D41 0.01485 0.06037 0.000001000.00000 88 D42 -0.06093 -0.14270 0.000001000.00000 RFO step: Lambda0=1.005641244D-02 Lambda=-4.68055710D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.05323735 RMS(Int)= 0.00732040 Iteration 2 RMS(Cart)= 0.01117409 RMS(Int)= 0.00040001 Iteration 3 RMS(Cart)= 0.00002255 RMS(Int)= 0.00039976 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64539 -0.03414 0.00000 -0.00558 -0.00569 2.63970 R2 6.01225 -0.00267 0.00000 -0.01742 -0.01695 5.99530 R3 2.03648 -0.00188 0.00000 -0.00261 -0.00261 2.03387 R4 2.03400 -0.00687 0.00000 -0.00434 -0.00434 2.02966 R5 2.63442 0.01807 0.00000 -0.00994 -0.00990 2.62452 R6 2.03487 -0.00211 0.00000 -0.00021 -0.00021 2.03465 R7 7.38658 -0.03820 0.00000 -0.26994 -0.27028 7.11630 R8 2.03392 -0.00002 0.00000 -0.00147 -0.00147 2.03245 R9 2.03151 -0.00537 0.00000 -0.00243 -0.00243 2.02908 R10 2.58578 0.00439 0.00000 0.01239 0.01244 2.59822 R11 2.03270 -0.00489 0.00000 -0.00335 -0.00335 2.02935 R12 2.03385 -0.00008 0.00000 -0.00134 -0.00134 2.03251 R13 2.70803 -0.01059 0.00000 -0.04182 -0.04192 2.66611 R14 2.03504 -0.00208 0.00000 -0.00015 -0.00015 2.03489 R15 2.03416 -0.00618 0.00000 -0.00296 -0.00296 2.03120 R16 2.03703 -0.00104 0.00000 -0.00175 -0.00175 2.03528 A1 1.01439 -0.01495 0.00000 0.00379 0.00412 1.01851 A2 1.99561 0.01451 0.00000 0.02057 0.01998 2.01560 A3 2.20971 -0.01075 0.00000 -0.02358 -0.02388 2.18584 A4 2.27797 0.01128 0.00000 0.02667 0.02597 2.30394 A5 1.63335 -0.00212 0.00000 0.00365 0.00400 1.63735 A6 2.05903 -0.00311 0.00000 -0.00688 -0.00732 2.05171 A7 2.16240 0.01386 0.00000 0.00925 0.00875 2.17116 A8 2.07163 -0.00817 0.00000 -0.01343 -0.01333 2.05830 A9 2.01251 -0.00490 0.00000 0.00340 0.00380 2.01631 A10 0.93317 0.00472 0.00000 -0.02321 -0.02344 0.90973 A11 1.95154 0.00710 0.00000 0.03118 0.03150 1.98305 A12 2.23661 -0.00843 0.00000 -0.02648 -0.02676 2.20985 A13 2.28517 0.00015 0.00000 0.02432 0.02461 2.30978 A14 1.72582 -0.00238 0.00000 -0.00906 -0.00948 1.71634 A15 2.06329 -0.00013 0.00000 -0.00474 -0.00476 2.05853 A16 0.83342 -0.01426 0.00000 0.04518 0.04491 0.87833 A17 1.75004 -0.00157 0.00000 -0.02228 -0.02153 1.72850 A18 2.33960 0.00396 0.00000 -0.00114 -0.00203 2.33757 A19 2.22022 -0.01092 0.00000 -0.02139 -0.02192 2.19831 A20 2.00190 0.01389 0.00000 0.01103 0.01171 2.01361 A21 2.03241 -0.00093 0.00000 0.00437 0.00395 2.03635 A22 2.18802 0.01561 0.00000 -0.00045 -0.00003 2.18799 A23 2.04151 -0.00534 0.00000 -0.00515 -0.00544 2.03607 A24 2.03929 -0.00999 0.00000 0.00228 0.00193 2.04122 A25 1.08954 0.00282 0.00000 -0.04739 -0.04712 1.04241 A26 1.71205 -0.00505 0.00000 -0.01481 -0.01551 1.69654 A27 2.29373 0.00515 0.00000 0.04130 0.04107 2.33480 A28 2.22086 -0.00957 0.00000 -0.02873 -0.02940 2.19146 A29 1.95683 0.00627 0.00000 0.03484 0.03540 1.99223 A30 2.02689 0.00078 0.00000 -0.00151 -0.00154 2.02535 D1 1.08640 -0.01260 0.00000 -0.02619 -0.02562 1.06079 D2 -1.75373 -0.01475 0.00000 -0.02341 -0.02293 -1.77666 D3 -3.03354 -0.00760 0.00000 -0.00329 -0.00292 -3.03646 D4 0.40951 -0.00974 0.00000 -0.00050 -0.00024 0.40928 D5 -0.10504 -0.00398 0.00000 -0.05869 -0.05837 -0.16341 D6 -2.94517 -0.00612 0.00000 -0.05590 -0.05569 -3.00085 D7 3.12364 -0.00300 0.00000 0.01154 0.01237 3.13601 D8 0.88996 0.00587 0.00000 0.02566 0.02553 0.91548 D9 -1.48282 0.00592 0.00000 0.00315 0.00329 -1.47953 D10 1.44571 -0.00573 0.00000 -0.00644 -0.00599 1.43971 D11 -0.78798 0.00314 0.00000 0.00768 0.00716 -0.78082 D12 3.12242 0.00319 0.00000 -0.01483 -0.01507 3.10735 D13 -0.86168 -0.00796 0.00000 -0.02297 -0.02256 -0.88424 D14 -3.09537 0.00091 0.00000 -0.00885 -0.00940 -3.10477 D15 0.81504 0.00095 0.00000 -0.03136 -0.03164 0.78340 D16 -0.98735 -0.00771 0.00000 0.03621 0.03646 -0.95089 D17 3.10423 -0.00327 0.00000 0.02454 0.02476 3.12899 D18 0.23912 0.00255 0.00000 0.02393 0.02422 0.26333 D19 1.86200 -0.00628 0.00000 0.03082 0.03112 1.89312 D20 -0.32961 -0.00185 0.00000 0.01914 0.01942 -0.31019 D21 3.08846 0.00398 0.00000 0.01854 0.01888 3.10734 D22 3.12223 -0.00450 0.00000 0.02888 0.02860 -3.13236 D23 -0.86176 -0.01076 0.00000 -0.00458 -0.00464 -0.86640 D24 1.64478 -0.00927 0.00000 -0.03892 -0.03863 1.60615 D25 -1.62045 0.01045 0.00000 0.03727 0.03686 -1.58359 D26 0.67874 0.00420 0.00000 0.00380 0.00362 0.68237 D27 -3.09790 0.00568 0.00000 -0.03053 -0.03037 -3.12827 D28 0.82754 0.00673 0.00000 0.04583 0.04533 0.87287 D29 3.12674 0.00048 0.00000 0.01236 0.01208 3.13882 D30 -0.64991 0.00196 0.00000 -0.02198 -0.02190 -0.67181 D31 0.94713 -0.00263 0.00000 -0.00285 -0.00396 0.94317 D32 -2.00675 -0.00320 0.00000 0.01845 0.01748 -1.98927 D33 -0.22601 0.00316 0.00000 -0.04486 -0.04451 -0.27052 D34 3.10330 0.00258 0.00000 -0.02356 -0.02308 3.08022 D35 -3.10150 -0.00647 0.00000 -0.01887 -0.01882 -3.12032 D36 0.22781 -0.00704 0.00000 0.00243 0.00261 0.23042 D37 -1.15406 0.00174 0.00000 0.08098 0.08066 -1.07339 D38 0.21792 0.00357 0.00000 0.03774 0.03835 0.25626 D39 2.92304 -0.00225 0.00000 0.05197 0.05206 2.97510 D40 1.80004 0.00276 0.00000 0.05899 0.05846 1.85850 D41 -3.11118 0.00458 0.00000 0.01575 0.01615 -3.09503 D42 -0.40605 -0.00123 0.00000 0.02998 0.02986 -0.37619 Item Value Threshold Converged? Maximum Force 0.038197 0.000450 NO RMS Force 0.008908 0.000300 NO Maximum Displacement 0.231271 0.001800 NO RMS Displacement 0.061190 0.001200 NO Predicted change in Energy=-1.466530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572898 -0.158562 0.306545 2 6 0 -1.131397 0.438866 -0.876415 3 6 0 -0.353614 -0.198386 -1.834451 4 6 0 0.356666 0.176185 1.844725 5 6 0 1.101819 -0.435999 0.864738 6 6 0 1.515618 0.165994 -0.342263 7 1 0 -2.250410 0.431920 0.898732 8 1 0 -1.155563 1.513510 -0.938253 9 1 0 1.219319 -1.503513 0.943109 10 1 0 1.499077 1.219871 -0.552996 11 1 0 2.224020 -0.417825 -0.905560 12 1 0 -1.486853 -1.202694 0.543120 13 1 0 -0.122944 0.420311 -2.683428 14 1 0 -0.180508 -1.254648 -1.919722 15 1 0 0.189177 1.232445 1.942148 16 1 0 0.148523 -0.427541 2.710180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396867 0.000000 3 C 2.464164 1.388838 0.000000 4 C 2.490235 3.112544 3.765784 0.000000 5 C 2.746391 2.963825 3.075770 1.374918 0.000000 6 C 3.172574 2.714124 2.419386 2.475114 1.410842 7 H 1.076279 2.098425 3.386061 2.785165 3.462929 8 H 2.125915 1.076692 2.092100 3.438057 3.485274 9 H 3.163951 3.550967 3.448523 2.092478 1.076816 10 H 3.475042 2.762962 2.661962 2.853672 2.215781 11 H 3.994121 3.463176 2.748670 3.376970 2.096096 12 H 1.074050 2.199125 2.818813 2.644625 2.718912 13 H 3.373039 2.069448 1.075526 4.560020 3.850038 14 H 2.845420 2.204693 1.073743 4.062868 3.172974 15 H 2.777590 3.212161 4.074874 1.073885 2.185735 16 H 2.968687 3.905447 4.578026 1.075556 2.077138 6 7 8 9 10 6 C 0.000000 7 H 3.974135 0.000000 8 H 3.050608 2.396464 0.000000 9 H 2.127728 3.973271 4.275747 0.000000 10 H 1.074866 4.097198 2.698474 3.119842 0.000000 11 H 1.077025 4.898781 3.892647 2.367640 1.825347 12 H 3.416437 1.838870 3.111589 2.752063 3.998258 13 H 2.868905 4.166307 2.303697 4.319090 2.794457 14 H 2.717249 3.882356 3.094626 3.196443 3.288189 15 H 2.848736 2.771487 3.191243 3.089456 2.818109 16 H 3.396857 3.126482 4.333518 2.329562 3.896957 11 12 13 14 15 11 H 0.000000 12 H 4.060205 0.000000 13 H 3.061294 3.860699 0.000000 14 H 2.740538 2.788337 1.841751 0.000000 15 H 3.869551 3.270514 4.706690 4.608290 0.000000 16 H 4.169096 2.823379 5.466585 4.714695 1.829502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481871 1.505656 -0.259671 2 6 0 1.328797 0.573967 0.345235 3 6 0 1.754456 -0.604462 -0.253921 4 6 0 -1.781772 0.593883 0.236171 5 6 0 -1.319845 -0.565558 -0.340646 6 6 0 -0.438246 -1.484629 0.266453 7 1 0 0.324246 2.415582 0.293107 8 1 0 1.448018 0.620284 1.414304 9 1 0 -1.498530 -0.684720 -1.395826 10 1 0 -0.193885 -1.518775 1.312617 11 1 0 -0.320515 -2.407001 -0.277009 12 1 0 0.181646 1.492395 -1.290823 13 1 0 2.413651 -1.188238 0.363675 14 1 0 1.692033 -0.851431 -1.297010 15 1 0 -1.732681 0.841897 1.279870 16 1 0 -2.465552 1.166863 -0.364629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6728985 3.1144959 2.1391752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7220248195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.24D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.002478 -0.003891 -0.007418 Ang= 1.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577118420 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0032 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 0.002829611 0.029196522 -0.007339056 2 6 -0.004593001 -0.033434573 0.026786509 3 6 0.021893554 0.022939020 0.025295520 4 6 -0.006056636 -0.017014420 -0.018201092 5 6 0.004024700 0.029862781 -0.016391854 6 6 -0.004846705 -0.028017352 -0.003875475 7 1 0.001482350 -0.006130947 0.005576999 8 1 -0.012275006 -0.001854452 -0.003310233 9 1 0.006214048 0.002154465 0.001447094 10 1 0.000957129 -0.002484070 0.009435513 11 1 -0.000699328 0.005838692 -0.005219674 12 1 -0.005601998 0.001960119 -0.009734101 13 1 0.009188898 -0.007783070 -0.003057722 14 1 -0.008321281 0.002284028 0.002583455 15 1 0.004412015 -0.002199354 -0.005102697 16 1 -0.008608349 0.004682611 0.001106813 ------------------------------------------------------------------- Cartesian Forces: Max 0.033434573 RMS 0.012930996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033943254 RMS 0.006524447 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17226 0.00432 0.00725 0.00740 0.01237 Eigenvalues --- 0.01598 0.01787 0.01851 0.02049 0.02063 Eigenvalues --- 0.02114 0.02325 0.02380 0.02548 0.02957 Eigenvalues --- 0.03307 0.04805 0.06352 0.06497 0.06683 Eigenvalues --- 0.07058 0.07179 0.07463 0.08293 0.12241 Eigenvalues --- 0.13892 0.14464 0.21686 0.35544 0.37816 Eigenvalues --- 0.38239 0.38302 0.38439 0.38628 0.38712 Eigenvalues --- 0.38745 0.38764 0.38787 0.38801 0.39581 Eigenvalues --- 0.44845 0.521401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 A1 A25 R13 1 0.28886 -0.26653 0.26418 -0.25428 -0.19538 R1 R5 D32 D37 D31 1 0.18215 -0.17572 0.16494 0.16489 0.16331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03916 0.18215 -0.01564 -0.17226 2 R2 -0.63649 0.05580 -0.03065 0.00432 3 R3 0.00199 -0.00047 0.00000 0.00725 4 R4 0.00185 -0.00381 0.00188 0.00740 5 R5 -0.03843 -0.17572 0.00087 0.01237 6 R6 0.00002 -0.00019 0.00444 0.01598 7 R7 0.66987 0.00383 -0.00436 0.01787 8 R8 -0.00150 0.00070 -0.00903 0.01851 9 R9 -0.00106 0.00295 0.00147 0.02049 10 R10 -0.03824 0.15976 -0.00396 0.02063 11 R11 -0.00107 -0.00351 0.00145 0.02114 12 R12 -0.00150 0.00067 0.00165 0.02325 13 R13 0.03700 -0.19538 -0.00054 0.02380 14 R14 0.00001 -0.00024 -0.00907 0.02548 15 R15 0.00180 0.00295 -0.00574 0.02957 16 R16 0.00193 0.00013 -0.01101 0.03307 17 A1 0.08871 0.26418 0.01050 0.04805 18 A2 -0.00109 -0.10198 -0.00512 0.06352 19 A3 -0.00108 0.03450 -0.01557 0.06497 20 A4 -0.02342 -0.08064 0.01887 0.06683 21 A5 0.00375 -0.01646 -0.00329 0.07058 22 A6 -0.01533 0.02442 -0.00504 0.07179 23 A7 -0.00846 0.01616 -0.00723 0.07463 24 A8 0.00936 -0.05414 0.00028 0.08293 25 A9 0.00202 0.03936 0.00033 0.12241 26 A10 -0.07068 -0.26653 0.00157 0.13892 27 A11 -0.00137 0.10987 -0.00059 0.14464 28 A12 0.00319 -0.03132 0.02431 0.21686 29 A13 0.01875 0.06760 -0.00112 0.35544 30 A14 -0.00144 0.02287 0.01191 0.37816 31 A15 0.01093 -0.03254 0.00473 0.38239 32 A16 -0.06987 0.28886 0.00515 0.38302 33 A17 -0.00145 -0.02572 0.00123 0.38439 34 A18 0.01712 -0.07872 -0.00104 0.38628 35 A19 0.00431 0.03125 0.00023 0.38712 36 A20 -0.00147 -0.11476 -0.00700 0.38745 37 A21 0.01084 0.03393 -0.00390 0.38764 38 A22 -0.00791 -0.03836 0.00198 0.38787 39 A23 0.00331 -0.01817 -0.00176 0.38801 40 A24 0.00615 0.05507 -0.02202 0.39581 41 A25 0.08665 -0.25428 0.00106 0.44845 42 A26 0.00466 0.00225 0.00299 0.52140 43 A27 -0.02279 0.06981 0.000001000.00000 44 A28 -0.00762 -0.01918 0.000001000.00000 45 A29 -0.00385 0.11320 0.000001000.00000 46 A30 -0.01447 -0.02084 0.000001000.00000 47 D1 0.08569 0.16268 0.000001000.00000 48 D2 0.07356 0.15141 0.000001000.00000 49 D3 0.07157 0.14897 0.000001000.00000 50 D4 0.05944 0.13769 0.000001000.00000 51 D5 -0.00739 -0.03803 0.000001000.00000 52 D6 -0.01952 -0.04930 0.000001000.00000 53 D7 0.00197 0.08751 0.000001000.00000 54 D8 0.03870 0.03941 0.000001000.00000 55 D9 0.08605 -0.01086 0.000001000.00000 56 D10 -0.08198 -0.02600 0.000001000.00000 57 D11 -0.04525 -0.07410 0.000001000.00000 58 D12 0.00211 -0.12437 0.000001000.00000 59 D13 -0.03981 0.03078 0.000001000.00000 60 D14 -0.00308 -0.01732 0.000001000.00000 61 D15 0.04428 -0.06759 0.000001000.00000 62 D16 0.06182 0.16163 0.000001000.00000 63 D17 0.03521 0.13926 0.000001000.00000 64 D18 -0.02064 -0.05415 0.000001000.00000 65 D19 0.07490 0.15807 0.000001000.00000 66 D20 0.04828 0.13571 0.000001000.00000 67 D21 -0.00757 -0.05771 0.000001000.00000 68 D22 -0.00264 0.13496 0.000001000.00000 69 D23 0.03859 0.06265 0.000001000.00000 70 D24 0.08324 -0.02985 0.000001000.00000 71 D25 -0.08539 0.00611 0.000001000.00000 72 D26 -0.04417 -0.06621 0.000001000.00000 73 D27 0.00049 -0.15871 0.000001000.00000 74 D28 -0.04161 0.07207 0.000001000.00000 75 D29 -0.00038 -0.00025 0.000001000.00000 76 D30 0.04427 -0.09275 0.000001000.00000 77 D31 -0.06128 0.16331 0.000001000.00000 78 D32 -0.07104 0.16494 0.000001000.00000 79 D33 0.02187 -0.07007 0.000001000.00000 80 D34 0.01211 -0.06843 0.000001000.00000 81 D35 -0.03566 0.12939 0.000001000.00000 82 D36 -0.04543 0.13103 0.000001000.00000 83 D37 -0.08483 0.16489 0.000001000.00000 84 D38 0.00410 -0.04064 0.000001000.00000 85 D39 -0.06956 0.15648 0.000001000.00000 86 D40 -0.07535 0.15535 0.000001000.00000 87 D41 0.01358 -0.05018 0.000001000.00000 88 D42 -0.06008 0.14694 0.000001000.00000 RFO step: Lambda0=1.408856027D-03 Lambda=-3.94828091D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.04047607 RMS(Int)= 0.00783672 Iteration 2 RMS(Cart)= 0.01226940 RMS(Int)= 0.00023512 Iteration 3 RMS(Cart)= 0.00002648 RMS(Int)= 0.00023446 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63970 -0.01978 0.00000 -0.00825 -0.00831 2.63139 R2 5.99530 -0.00108 0.00000 -0.00426 -0.00400 5.99130 R3 2.03387 -0.00123 0.00000 -0.00231 -0.00231 2.03156 R4 2.02966 -0.00450 0.00000 -0.00244 -0.00244 2.02722 R5 2.62452 0.00985 0.00000 -0.00289 -0.00300 2.62152 R6 2.03465 -0.00139 0.00000 -0.00006 -0.00006 2.03460 R7 7.11630 -0.03394 0.00000 -0.27574 -0.27584 6.84046 R8 2.03245 -0.00009 0.00000 -0.00181 -0.00181 2.03064 R9 2.02908 -0.00379 0.00000 -0.00244 -0.00244 2.02664 R10 2.59822 0.00631 0.00000 0.00887 0.00876 2.60698 R11 2.02935 -0.00331 0.00000 -0.00239 -0.00239 2.02696 R12 2.03251 -0.00007 0.00000 -0.00136 -0.00136 2.03114 R13 2.66611 -0.01197 0.00000 -0.03562 -0.03567 2.63043 R14 2.03489 -0.00135 0.00000 -0.00027 -0.00027 2.03462 R15 2.03120 -0.00430 0.00000 -0.00291 -0.00291 2.02829 R16 2.03528 -0.00089 0.00000 -0.00217 -0.00217 2.03311 A1 1.01851 -0.00925 0.00000 -0.01831 -0.01819 1.00032 A2 2.01560 0.01039 0.00000 0.02737 0.02717 2.04277 A3 2.18584 -0.00793 0.00000 -0.02885 -0.02893 2.15690 A4 2.30394 0.00852 0.00000 0.04158 0.04120 2.34514 A5 1.63735 -0.00128 0.00000 0.00739 0.00701 1.64436 A6 2.05171 -0.00258 0.00000 -0.01085 -0.01174 2.03996 A7 2.17116 0.00894 0.00000 0.00347 0.00345 2.17461 A8 2.05830 -0.00563 0.00000 -0.00775 -0.00780 2.05050 A9 2.01631 -0.00271 0.00000 0.00498 0.00503 2.02133 A10 0.90973 0.00111 0.00000 0.00058 0.00006 0.90979 A11 1.98305 0.00689 0.00000 0.03008 0.03021 2.01325 A12 2.20985 -0.00721 0.00000 -0.02990 -0.03003 2.17981 A13 2.30978 0.00118 0.00000 0.01505 0.01509 2.32486 A14 1.71634 -0.00188 0.00000 -0.01138 -0.01126 1.70508 A15 2.05853 -0.00046 0.00000 -0.00374 -0.00378 2.05475 A16 0.87833 -0.00731 0.00000 0.02677 0.02632 0.90466 A17 1.72850 -0.00197 0.00000 -0.02309 -0.02252 1.70599 A18 2.33757 0.00272 0.00000 0.01069 0.01013 2.34771 A19 2.19831 -0.00795 0.00000 -0.02752 -0.02775 2.17056 A20 2.01361 0.00931 0.00000 0.02003 0.02016 2.03377 A21 2.03635 -0.00030 0.00000 0.00202 0.00192 2.03828 A22 2.18799 0.00900 0.00000 -0.00744 -0.00777 2.18022 A23 2.03607 -0.00298 0.00000 -0.00050 -0.00049 2.03558 A24 2.04122 -0.00595 0.00000 0.00337 0.00338 2.04461 A25 1.04241 -0.00055 0.00000 -0.02194 -0.02185 1.02056 A26 1.69654 -0.00403 0.00000 -0.01680 -0.01717 1.67938 A27 2.33480 0.00457 0.00000 0.02346 0.02343 2.35823 A28 2.19146 -0.00765 0.00000 -0.03008 -0.03031 2.16115 A29 1.99223 0.00619 0.00000 0.03477 0.03466 2.02689 A30 2.02535 0.00038 0.00000 -0.00185 -0.00161 2.02374 D1 1.06079 -0.00857 0.00000 -0.03979 -0.03976 1.02102 D2 -1.77666 -0.01032 0.00000 -0.04330 -0.04318 -1.81984 D3 -3.03646 -0.00420 0.00000 -0.00471 -0.00480 -3.04127 D4 0.40928 -0.00595 0.00000 -0.00822 -0.00822 0.40106 D5 -0.16341 -0.00483 0.00000 -0.05951 -0.05939 -0.22280 D6 -3.00085 -0.00658 0.00000 -0.06302 -0.06281 -3.06366 D7 3.13601 -0.00151 0.00000 -0.00245 -0.00243 3.13358 D8 0.91548 0.00489 0.00000 0.01646 0.01619 0.93167 D9 -1.47953 0.00483 0.00000 0.01721 0.01729 -1.46225 D10 1.43971 -0.00445 0.00000 -0.00551 -0.00530 1.43441 D11 -0.78082 0.00194 0.00000 0.01340 0.01332 -0.76750 D12 3.10735 0.00189 0.00000 0.01415 0.01442 3.12177 D13 -0.88424 -0.00653 0.00000 -0.03623 -0.03638 -0.92062 D14 -3.10477 -0.00013 0.00000 -0.01731 -0.01775 -3.12252 D15 0.78340 -0.00019 0.00000 -0.01657 -0.01666 0.76674 D16 -0.95089 -0.00397 0.00000 0.01348 0.01396 -0.93693 D17 3.12899 -0.00099 0.00000 0.01378 0.01389 -3.14030 D18 0.26333 0.00208 0.00000 0.02824 0.02824 0.29158 D19 1.89312 -0.00278 0.00000 0.01493 0.01532 1.90844 D20 -0.31019 0.00020 0.00000 0.01523 0.01526 -0.29493 D21 3.10734 0.00327 0.00000 0.02968 0.02961 3.13695 D22 -3.13236 -0.00254 0.00000 0.00250 0.00258 -3.12978 D23 -0.86640 -0.00816 0.00000 -0.02676 -0.02685 -0.89325 D24 1.60615 -0.00820 0.00000 -0.04741 -0.04740 1.55875 D25 -1.58359 0.00838 0.00000 0.03826 0.03829 -1.54530 D26 0.68237 0.00276 0.00000 0.00900 0.00886 0.69123 D27 -3.12827 0.00273 0.00000 -0.01164 -0.01169 -3.13996 D28 0.87287 0.00605 0.00000 0.03297 0.03305 0.90591 D29 3.13882 0.00043 0.00000 0.00372 0.00362 -3.14074 D30 -0.67181 0.00039 0.00000 -0.01693 -0.01693 -0.68874 D31 0.94317 -0.00188 0.00000 -0.02486 -0.02528 0.91789 D32 -1.98927 -0.00139 0.00000 0.00105 0.00059 -1.98868 D33 -0.27052 0.00018 0.00000 -0.04661 -0.04631 -0.31683 D34 3.08022 0.00067 0.00000 -0.02070 -0.02044 3.05978 D35 -3.12032 -0.00444 0.00000 -0.02553 -0.02529 3.13758 D36 0.23042 -0.00394 0.00000 0.00038 0.00058 0.23100 D37 -1.07339 0.00384 0.00000 0.06452 0.06433 -1.00907 D38 0.25626 0.00344 0.00000 0.04415 0.04451 0.30077 D39 2.97510 0.00099 0.00000 0.05327 0.05317 3.02827 D40 1.85850 0.00367 0.00000 0.03812 0.03791 1.89640 D41 -3.09503 0.00327 0.00000 0.01775 0.01809 -3.07694 D42 -0.37619 0.00083 0.00000 0.02687 0.02675 -0.34944 Item Value Threshold Converged? Maximum Force 0.033943 0.000450 NO RMS Force 0.006524 0.000300 NO Maximum Displacement 0.191454 0.001800 NO RMS Displacement 0.051423 0.001200 NO Predicted change in Energy=-1.538067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555189 -0.149162 0.350938 2 6 0 -1.112777 0.444043 -0.828618 3 6 0 -0.316464 -0.183579 -1.775422 4 6 0 0.309874 0.171390 1.772080 5 6 0 1.103088 -0.440047 0.823333 6 6 0 1.518361 0.148898 -0.367573 7 1 0 -2.244570 0.414791 0.952979 8 1 0 -1.159483 1.517780 -0.892736 9 1 0 1.232530 -1.504879 0.916076 10 1 0 1.492692 1.205927 -0.552130 11 1 0 2.222090 -0.414607 -0.954714 12 1 0 -1.488607 -1.201739 0.547036 13 1 0 -0.061014 0.414273 -2.631001 14 1 0 -0.162938 -1.242830 -1.843045 15 1 0 0.155634 1.230635 1.840835 16 1 0 0.066807 -0.410959 2.642171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392471 0.000000 3 C 2.461104 1.387249 0.000000 4 C 2.366613 2.976896 3.619816 0.000000 5 C 2.715550 2.901830 2.972277 1.379552 0.000000 6 C 3.170458 2.687482 2.336484 2.457450 1.391964 7 H 1.075054 2.110900 3.394084 2.693576 3.457509 8 H 2.117074 1.076663 2.093905 3.327614 3.449233 9 H 3.150988 3.513221 3.374814 2.096167 1.076673 10 H 3.455629 2.728622 2.588477 2.805580 2.180119 11 H 4.005375 3.445943 2.677908 3.381622 2.101015 12 H 1.072757 2.177676 2.793632 2.573082 2.715401 13 H 3.382599 2.087025 1.074568 4.425344 3.743984 14 H 2.819226 2.185588 1.072453 3.910587 3.058897 15 H 2.655286 3.058361 3.911545 1.072622 2.173512 16 H 2.819425 3.764151 4.440014 1.074835 2.093538 6 7 8 9 10 6 C 0.000000 7 H 3.996774 0.000000 8 H 3.052946 2.408457 0.000000 9 H 2.112921 3.971991 4.257933 0.000000 10 H 1.073326 4.105895 2.692080 3.093830 0.000000 11 H 1.075875 4.927296 3.895253 2.380709 1.822149 12 H 3.420904 1.830147 3.094681 2.762729 3.986623 13 H 2.772715 4.196764 2.333651 4.235345 2.713378 14 H 2.634518 3.859876 3.084988 3.103022 3.225519 15 H 2.811449 2.686051 3.047030 3.081870 2.741280 16 H 3.388069 2.979546 4.209441 2.352654 3.853703 11 12 13 14 15 11 H 0.000000 12 H 4.079719 0.000000 13 H 2.951194 3.840499 0.000000 14 H 2.676461 2.733418 1.837730 0.000000 15 H 3.846057 3.208409 4.550900 4.448649 0.000000 16 H 4.193190 2.726580 5.338885 4.567489 1.828896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431050 1.514483 -0.261335 2 6 0 1.283247 0.588693 0.335028 3 6 0 1.687274 -0.601842 -0.251357 4 6 0 -1.692164 0.597977 0.241490 5 6 0 -1.283963 -0.589882 -0.329059 6 6 0 -0.408994 -1.497774 0.260626 7 1 0 0.272582 2.440457 0.261352 8 1 0 1.426763 0.659280 1.399746 9 1 0 -1.491929 -0.718171 -1.377637 10 1 0 -0.171472 -1.505066 1.307316 11 1 0 -0.270447 -2.428984 -0.260105 12 1 0 0.163944 1.491973 -1.300062 13 1 0 2.347176 -1.206763 0.343031 14 1 0 1.608058 -0.828824 -1.296517 15 1 0 -1.613592 0.826130 1.286617 16 1 0 -2.369788 1.200043 -0.336102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184553 3.3575540 2.2321411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5058122318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001571 -0.004050 -0.002952 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724267. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.592138319 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0027 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 0.007477554 0.020409684 -0.001019508 2 6 -0.005898817 -0.023099967 0.013537206 3 6 0.015683517 0.018918124 0.026649156 4 6 -0.009688986 -0.014233235 -0.020685283 5 6 0.005539743 0.018099238 -0.005801214 6 6 -0.003391329 -0.018067289 -0.007181109 7 1 0.000944599 -0.003920527 0.003651185 8 1 -0.010112810 -0.001412253 -0.003437481 9 1 0.005250632 0.001531289 0.001803235 10 1 0.002191511 -0.001176792 0.006810205 11 1 -0.000514448 0.004201865 -0.003687743 12 1 -0.005721304 0.000603674 -0.007759614 13 1 0.006949369 -0.005848472 -0.002062668 14 1 -0.006986986 0.001084681 0.000774271 15 1 0.004544845 -0.001050846 -0.002342377 16 1 -0.006267092 0.003960826 0.000751739 ------------------------------------------------------------------- Cartesian Forces: Max 0.026649156 RMS 0.009812127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027838508 RMS 0.004632699 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17314 0.00624 0.00726 0.00748 0.01472 Eigenvalues --- 0.01592 0.01807 0.01871 0.02047 0.02104 Eigenvalues --- 0.02171 0.02336 0.02420 0.02602 0.02969 Eigenvalues --- 0.03260 0.04738 0.06361 0.06558 0.06821 Eigenvalues --- 0.07062 0.07177 0.07487 0.08301 0.12239 Eigenvalues --- 0.13895 0.14457 0.21819 0.35615 0.37836 Eigenvalues --- 0.38249 0.38302 0.38446 0.38627 0.38713 Eigenvalues --- 0.38750 0.38762 0.38788 0.38805 0.39657 Eigenvalues --- 0.44875 0.523531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A1 A10 A25 R13 1 0.29248 0.26217 -0.26179 -0.25332 -0.19597 R1 R5 D37 D39 R10 1 0.18256 -0.17431 0.17183 0.16445 0.16071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03837 0.18256 -0.00453 -0.17314 2 R2 -0.63861 0.05461 -0.02225 0.00624 3 R3 0.00197 -0.00059 0.00110 0.00726 4 R4 0.00180 -0.00372 0.00612 0.00748 5 R5 -0.03758 -0.17431 -0.00650 0.01472 6 R6 0.00001 -0.00013 0.00443 0.01592 7 R7 0.67076 -0.03055 -0.00055 0.01807 8 R8 -0.00149 0.00057 -0.00888 0.01871 9 R9 -0.00108 0.00294 0.00083 0.02047 10 R10 -0.03690 0.16071 -0.00184 0.02104 11 R11 -0.00109 -0.00351 -0.00682 0.02171 12 R12 -0.00151 0.00055 0.00204 0.02336 13 R13 0.03722 -0.19597 0.00128 0.02420 14 R14 0.00001 -0.00019 -0.01093 0.02602 15 R15 0.00178 0.00294 0.00668 0.02969 16 R16 0.00193 -0.00002 -0.00849 0.03260 17 A1 0.08478 0.26217 0.00705 0.04738 18 A2 -0.00274 -0.10700 -0.00155 0.06361 19 A3 -0.00220 0.02861 0.00507 0.06558 20 A4 -0.02322 -0.07819 -0.01686 0.06821 21 A5 0.00492 -0.00851 -0.00415 0.07062 22 A6 -0.01474 0.02394 -0.00096 0.07177 23 A7 -0.00558 0.01160 -0.00656 0.07487 24 A8 0.00791 -0.05280 -0.00077 0.08301 25 A9 -0.00014 0.04282 -0.00022 0.12239 26 A10 -0.07072 -0.26179 0.00096 0.13895 27 A11 -0.00275 0.11202 0.00021 0.14457 28 A12 0.00473 -0.03335 0.01449 0.21819 29 A13 0.01814 0.07265 -0.00265 0.35615 30 A14 -0.00241 0.01529 0.00621 0.37836 31 A15 0.01191 -0.03122 0.00224 0.38249 32 A16 -0.07054 0.29248 0.00329 0.38302 33 A17 -0.00241 -0.02225 0.00018 0.38446 34 A18 0.01735 -0.08248 -0.00058 0.38627 35 A19 0.00601 0.02675 -0.00077 0.38713 36 A20 -0.00299 -0.11189 -0.00384 0.38750 37 A21 0.01218 0.03103 -0.00213 0.38762 38 A22 -0.00529 -0.03309 0.00098 0.38788 39 A23 0.00099 -0.02157 -0.00096 0.38805 40 A24 0.00574 0.05220 -0.01261 0.39657 41 A25 0.08344 -0.25332 0.00093 0.44875 42 A26 0.00581 -0.00355 0.00475 0.52353 43 A27 -0.02272 0.07455 0.000001000.00000 44 A28 -0.00647 -0.02457 0.000001000.00000 45 A29 -0.00355 0.11672 0.000001000.00000 46 A30 -0.01456 -0.02079 0.000001000.00000 47 D1 0.08116 0.16002 0.000001000.00000 48 D2 0.07221 0.14718 0.000001000.00000 49 D3 0.06748 0.15128 0.000001000.00000 50 D4 0.05854 0.13844 0.000001000.00000 51 D5 -0.00610 -0.04224 0.000001000.00000 52 D6 -0.01505 -0.05508 0.000001000.00000 53 D7 0.00114 0.09300 0.000001000.00000 54 D8 0.03909 0.04106 0.000001000.00000 55 D9 0.08552 -0.00677 0.000001000.00000 56 D10 -0.08345 -0.02485 0.000001000.00000 57 D11 -0.04551 -0.07679 0.000001000.00000 58 D12 0.00092 -0.12463 0.000001000.00000 59 D13 -0.03949 0.02966 0.000001000.00000 60 D14 -0.00154 -0.02228 0.000001000.00000 61 D15 0.04489 -0.07011 0.000001000.00000 62 D16 0.06234 0.15896 0.000001000.00000 63 D17 0.03888 0.14058 0.000001000.00000 64 D18 -0.01862 -0.04676 0.000001000.00000 65 D19 0.07242 0.15689 0.000001000.00000 66 D20 0.04896 0.13851 0.000001000.00000 67 D21 -0.00854 -0.04883 0.000001000.00000 68 D22 -0.00154 0.13141 0.000001000.00000 69 D23 0.04005 0.05735 0.000001000.00000 70 D24 0.08451 -0.03504 0.000001000.00000 71 D25 -0.08542 0.00868 0.000001000.00000 72 D26 -0.04383 -0.06537 0.000001000.00000 73 D27 0.00063 -0.15777 0.000001000.00000 74 D28 -0.04197 0.07168 0.000001000.00000 75 D29 -0.00038 -0.00238 0.000001000.00000 76 D30 0.04408 -0.09477 0.000001000.00000 77 D31 -0.06107 0.15481 0.000001000.00000 78 D32 -0.06927 0.16024 0.000001000.00000 79 D33 0.01972 -0.07269 0.000001000.00000 80 D34 0.01152 -0.06726 0.000001000.00000 81 D35 -0.03932 0.12676 0.000001000.00000 82 D36 -0.04752 0.13219 0.000001000.00000 83 D37 -0.08118 0.17183 0.000001000.00000 84 D38 0.00406 -0.03052 0.000001000.00000 85 D39 -0.06720 0.16445 0.000001000.00000 86 D40 -0.07353 0.15733 0.000001000.00000 87 D41 0.01171 -0.04502 0.000001000.00000 88 D42 -0.05955 0.14995 0.000001000.00000 RFO step: Lambda0=1.185001044D-04 Lambda=-2.91998167D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.03759734 RMS(Int)= 0.00808534 Iteration 2 RMS(Cart)= 0.01259674 RMS(Int)= 0.00024545 Iteration 3 RMS(Cart)= 0.00002717 RMS(Int)= 0.00024472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63139 -0.01299 0.00000 -0.01282 -0.01281 2.61858 R2 5.99130 0.00037 0.00000 -0.01131 -0.01115 5.98015 R3 2.03156 -0.00062 0.00000 -0.00093 -0.00093 2.03063 R4 2.02722 -0.00237 0.00000 -0.00030 -0.00030 2.02692 R5 2.62152 0.00390 0.00000 0.00039 0.00040 2.62192 R6 2.03460 -0.00077 0.00000 0.00006 0.00006 2.03466 R7 6.84046 -0.02784 0.00000 -0.27797 -0.27813 6.56233 R8 2.03064 0.00004 0.00000 -0.00083 -0.00083 2.02981 R9 2.02664 -0.00212 0.00000 -0.00094 -0.00094 2.02571 R10 2.60698 0.00497 0.00000 0.00084 0.00085 2.60782 R11 2.02696 -0.00184 0.00000 -0.00080 -0.00080 2.02616 R12 2.03114 -0.00012 0.00000 -0.00062 -0.00062 2.03052 R13 2.63043 -0.00394 0.00000 -0.00809 -0.00806 2.62237 R14 2.03462 -0.00073 0.00000 -0.00022 -0.00022 2.03439 R15 2.02829 -0.00238 0.00000 -0.00091 -0.00091 2.02738 R16 2.03311 -0.00052 0.00000 -0.00131 -0.00131 2.03180 A1 1.00032 -0.00447 0.00000 -0.00908 -0.00892 0.99140 A2 2.04277 0.00623 0.00000 0.02401 0.02358 2.06635 A3 2.15690 -0.00526 0.00000 -0.02840 -0.02862 2.12828 A4 2.34514 0.00564 0.00000 0.04443 0.04403 2.38917 A5 1.64436 -0.00110 0.00000 -0.00156 -0.00186 1.64250 A6 2.03996 -0.00161 0.00000 -0.01099 -0.01166 2.02830 A7 2.17461 0.00404 0.00000 -0.01097 -0.01105 2.16356 A8 2.05050 -0.00310 0.00000 0.00018 0.00013 2.05062 A9 2.02133 -0.00079 0.00000 0.00623 0.00621 2.02754 A10 0.90979 0.00049 0.00000 0.02595 0.02547 0.93526 A11 2.01325 0.00541 0.00000 0.02567 0.02529 2.03855 A12 2.17981 -0.00541 0.00000 -0.02919 -0.02968 2.15014 A13 2.32486 0.00189 0.00000 0.02326 0.02274 2.34761 A14 1.70508 -0.00168 0.00000 -0.01543 -0.01478 1.69030 A15 2.05475 -0.00068 0.00000 -0.00804 -0.00815 2.04659 A16 0.90466 -0.00248 0.00000 0.02266 0.02234 0.92700 A17 1.70599 -0.00177 0.00000 -0.01564 -0.01526 1.69073 A18 2.34771 0.00182 0.00000 0.01739 0.01709 2.36479 A19 2.17056 -0.00526 0.00000 -0.02405 -0.02433 2.14623 A20 2.03377 0.00557 0.00000 0.01873 0.01851 2.05228 A21 2.03828 -0.00012 0.00000 -0.00387 -0.00392 2.03436 A22 2.18022 0.00413 0.00000 -0.01473 -0.01482 2.16540 A23 2.03558 -0.00137 0.00000 0.00520 0.00505 2.04062 A24 2.04461 -0.00285 0.00000 0.00338 0.00317 2.04778 A25 1.02056 -0.00197 0.00000 -0.00892 -0.00887 1.01170 A26 1.67938 -0.00236 0.00000 -0.00780 -0.00793 1.67145 A27 2.35823 0.00410 0.00000 0.03282 0.03254 2.39077 A28 2.16115 -0.00555 0.00000 -0.02852 -0.02856 2.13259 A29 2.02689 0.00523 0.00000 0.02543 0.02511 2.05199 A30 2.02374 -0.00041 0.00000 -0.00809 -0.00818 2.01556 D1 1.02102 -0.00649 0.00000 -0.07299 -0.07296 0.94806 D2 -1.81984 -0.00688 0.00000 -0.05599 -0.05600 -1.87584 D3 -3.04127 -0.00302 0.00000 -0.03119 -0.03112 -3.07239 D4 0.40106 -0.00341 0.00000 -0.01419 -0.01415 0.38690 D5 -0.22280 -0.00548 0.00000 -0.08795 -0.08786 -0.31066 D6 -3.06366 -0.00587 0.00000 -0.07095 -0.07089 -3.13456 D7 3.13358 -0.00077 0.00000 -0.00137 -0.00132 3.13226 D8 0.93167 0.00374 0.00000 0.02516 0.02524 0.95692 D9 -1.46225 0.00319 0.00000 0.01205 0.01223 -1.45002 D10 1.43441 -0.00310 0.00000 -0.00587 -0.00591 1.42850 D11 -0.76750 0.00142 0.00000 0.02066 0.02065 -0.74684 D12 3.12177 0.00086 0.00000 0.00755 0.00764 3.12940 D13 -0.92062 -0.00474 0.00000 -0.03217 -0.03232 -0.95293 D14 -3.12252 -0.00023 0.00000 -0.00564 -0.00576 -3.12828 D15 0.76674 -0.00078 0.00000 -0.01875 -0.01877 0.74797 D16 -0.93693 -0.00031 0.00000 0.03752 0.03823 -0.89870 D17 -3.14030 0.00062 0.00000 0.02344 0.02316 -3.11714 D18 0.29158 0.00326 0.00000 0.07022 0.07000 0.36158 D19 1.90844 -0.00031 0.00000 0.01990 0.02057 1.92902 D20 -0.29493 0.00063 0.00000 0.00582 0.00551 -0.28942 D21 3.13695 0.00326 0.00000 0.05260 0.05234 -3.09389 D22 -3.12978 -0.00126 0.00000 -0.00835 -0.00840 -3.13818 D23 -0.89325 -0.00567 0.00000 -0.03686 -0.03701 -0.93026 D24 1.55875 -0.00637 0.00000 -0.04684 -0.04706 1.51168 D25 -1.54530 0.00625 0.00000 0.03829 0.03851 -1.50680 D26 0.69123 0.00184 0.00000 0.00977 0.00989 0.70112 D27 -3.13996 0.00113 0.00000 -0.00021 -0.00016 -3.14012 D28 0.90591 0.00474 0.00000 0.02891 0.02901 0.93493 D29 -3.14074 0.00033 0.00000 0.00040 0.00040 -3.14034 D30 -0.68874 -0.00037 0.00000 -0.00958 -0.00965 -0.69839 D31 0.91789 -0.00144 0.00000 -0.03889 -0.03940 0.87849 D32 -1.98868 -0.00055 0.00000 -0.00832 -0.00882 -1.99750 D33 -0.31683 -0.00175 0.00000 -0.06200 -0.06187 -0.37870 D34 3.05978 -0.00085 0.00000 -0.03143 -0.03129 3.02849 D35 3.13758 -0.00259 0.00000 -0.02747 -0.02729 3.11029 D36 0.23100 -0.00170 0.00000 0.00311 0.00329 0.23429 D37 -1.00907 0.00427 0.00000 0.06466 0.06454 -0.94452 D38 0.30077 0.00367 0.00000 0.06888 0.06890 0.36968 D39 3.02827 0.00175 0.00000 0.03712 0.03695 3.06522 D40 1.89640 0.00356 0.00000 0.03414 0.03407 1.93047 D41 -3.07694 0.00296 0.00000 0.03837 0.03842 -3.03852 D42 -0.34944 0.00104 0.00000 0.00660 0.00647 -0.34297 Item Value Threshold Converged? Maximum Force 0.027839 0.000450 NO RMS Force 0.004633 0.000300 NO Maximum Displacement 0.165331 0.001800 NO RMS Displacement 0.048109 0.001200 NO Predicted change in Energy=-1.292448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543875 -0.134246 0.384853 2 6 0 -1.112313 0.453580 -0.793435 3 6 0 -0.271205 -0.166416 -1.706224 4 6 0 0.273940 0.159972 1.707788 5 6 0 1.104942 -0.450970 0.790953 6 6 0 1.509879 0.132791 -0.401084 7 1 0 -2.246411 0.402053 0.996010 8 1 0 -1.193275 1.524237 -0.873476 9 1 0 1.248658 -1.512788 0.895155 10 1 0 1.489559 1.194583 -0.553322 11 1 0 2.216297 -0.407698 -1.005118 12 1 0 -1.490064 -1.193700 0.543372 13 1 0 0.009553 0.404662 -2.571556 14 1 0 -0.140045 -1.229175 -1.755555 15 1 0 0.141526 1.222783 1.757811 16 1 0 0.002866 -0.399735 2.584036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385694 0.000000 3 C 2.448127 1.387458 0.000000 4 C 2.267416 2.874721 3.472635 0.000000 5 C 2.698419 2.871361 2.865423 1.380000 0.000000 6 C 3.164557 2.670718 2.228268 2.444509 1.387697 7 H 1.074563 2.119185 3.395094 2.630096 3.464284 8 H 2.111132 1.076694 2.098092 3.267548 3.457394 9 H 3.155793 3.506012 3.299981 2.099660 1.076554 10 H 3.442047 2.715968 2.506351 2.767809 2.159364 11 H 4.018170 3.444743 2.595657 3.384502 2.112547 12 H 1.072599 2.154827 2.757102 2.509982 2.710536 13 H 3.382886 2.103020 1.074130 4.294480 3.638468 14 H 2.784054 2.168558 1.071958 3.754445 2.939439 15 H 2.562639 2.944935 3.754965 1.072196 2.159730 16 H 2.701721 3.657742 4.305332 1.074506 2.105313 6 7 8 9 10 6 C 0.000000 7 H 4.016726 0.000000 8 H 3.076739 2.421440 0.000000 9 H 2.111019 3.986514 4.279558 0.000000 10 H 1.072843 4.121409 2.721906 3.079931 0.000000 11 H 1.075180 4.957416 3.921083 2.401788 1.816473 12 H 3.413391 1.823011 3.079404 2.779598 3.973008 13 H 2.652516 4.221008 2.362990 4.150913 2.624436 14 H 2.532152 3.829986 3.077115 3.005860 3.158414 15 H 2.778723 2.637458 2.965846 3.074616 2.675691 16 H 3.386091 2.867741 4.133620 2.375542 3.820356 11 12 13 14 15 11 H 0.000000 12 H 4.093010 0.000000 13 H 2.825487 3.808725 0.000000 14 H 2.605826 2.666247 1.832392 0.000000 15 H 3.820591 3.158535 4.407965 4.293614 0.000000 16 H 4.216795 2.650195 5.217972 4.420457 1.826045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416479 1.515222 -0.262042 2 6 0 1.268968 0.590344 0.319346 3 6 0 1.594204 -0.630986 -0.253030 4 6 0 -1.604699 0.623677 0.248997 5 6 0 -1.270251 -0.590379 -0.315461 6 6 0 -0.393010 -1.499372 0.258894 7 1 0 0.277183 2.460935 0.228784 8 1 0 1.462382 0.686982 1.374107 9 1 0 -1.514926 -0.728620 -1.354688 10 1 0 -0.167804 -1.491749 1.307806 11 1 0 -0.262128 -2.445141 -0.235476 12 1 0 0.169454 1.481944 -1.305277 13 1 0 2.249114 -1.270274 0.309249 14 1 0 1.488549 -0.835131 -1.300052 15 1 0 -1.499019 0.829254 1.295981 16 1 0 -2.272955 1.260758 -0.300662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5786553 3.5958426 2.3175085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0640478709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.002057 -0.006615 0.005756 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724390. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604724162 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0024 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 0.006233251 0.011807623 -0.000186813 2 6 -0.006843002 -0.012990753 0.007192541 3 6 0.015231989 0.013319843 0.024164356 4 6 -0.007311521 -0.010890886 -0.018322438 5 6 0.005096813 0.010522740 0.000674505 6 6 -0.005305423 -0.010573314 -0.009440690 7 1 0.001090128 -0.002032681 0.002486278 8 1 -0.007826055 -0.001219845 -0.003062838 9 1 0.004088637 0.001103141 0.001630425 10 1 0.003097808 -0.000303080 0.005177962 11 1 0.000004195 0.002573714 -0.002046602 12 1 -0.005279099 0.000209842 -0.005399230 13 1 0.004271750 -0.004425875 -0.001670259 14 1 -0.006265313 0.000279667 -0.001176208 15 1 0.003860636 -0.000492941 -0.000619393 16 1 -0.004144793 0.003112806 0.000598404 ------------------------------------------------------------------- Cartesian Forces: Max 0.024164356 RMS 0.007424162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020444306 RMS 0.003317013 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17031 0.00721 0.00739 0.00984 0.01470 Eigenvalues --- 0.01602 0.01808 0.01817 0.02045 0.02098 Eigenvalues --- 0.02174 0.02332 0.02419 0.02841 0.02933 Eigenvalues --- 0.03246 0.04706 0.06364 0.06577 0.06846 Eigenvalues --- 0.07056 0.07177 0.07475 0.08301 0.12226 Eigenvalues --- 0.13895 0.14423 0.21875 0.35629 0.37827 Eigenvalues --- 0.38250 0.38304 0.38446 0.38627 0.38713 Eigenvalues --- 0.38750 0.38758 0.38789 0.38808 0.39634 Eigenvalues --- 0.44918 0.523681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 A1 A25 R13 1 0.28849 -0.26489 0.26307 -0.25228 -0.19326 R1 R5 D1 D37 R10 1 0.18310 -0.17333 0.17276 0.16333 0.16131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03733 0.18310 -0.00795 -0.17031 2 R2 -0.64277 0.05983 -0.00249 0.00721 3 R3 0.00190 -0.00051 0.00177 0.00739 4 R4 0.00168 -0.00401 0.01674 0.00984 5 R5 -0.03584 -0.17333 -0.00649 0.01470 6 R6 0.00001 -0.00028 0.00512 0.01602 7 R7 0.66947 0.00915 -0.00032 0.01808 8 R8 -0.00155 0.00078 -0.00622 0.01817 9 R9 -0.00117 0.00298 0.00044 0.02045 10 R10 -0.03576 0.16131 -0.00138 0.02098 11 R11 -0.00118 -0.00360 -0.00454 0.02174 12 R12 -0.00156 0.00054 0.00115 0.02332 13 R13 0.03601 -0.19326 0.00035 0.02419 14 R14 0.00001 -0.00026 -0.01051 0.02841 15 R15 0.00168 0.00297 0.00466 0.02933 16 R16 0.00188 0.00020 -0.00725 0.03246 17 A1 0.08077 0.26307 0.00389 0.04706 18 A2 -0.00342 -0.11657 -0.00103 0.06364 19 A3 -0.00407 0.02924 0.00233 0.06577 20 A4 -0.02233 -0.08596 -0.01156 0.06846 21 A5 0.00596 -0.00199 -0.00080 0.07056 22 A6 -0.01452 0.02510 0.00049 0.07177 23 A7 -0.00320 0.00758 -0.00375 0.07475 24 A8 0.00757 -0.05030 -0.00018 0.08301 25 A9 -0.00263 0.04554 0.00006 0.12226 26 A10 -0.07152 -0.26489 0.00064 0.13895 27 A11 -0.00338 0.11070 0.00014 0.14423 28 A12 0.00695 -0.02600 0.00660 0.21875 29 A13 0.01775 0.07320 -0.00245 0.35629 30 A14 -0.00375 0.01152 0.00332 0.37827 31 A15 0.01338 -0.02781 0.00101 0.38250 32 A16 -0.07149 0.28849 0.00172 0.38304 33 A17 -0.00338 -0.01381 -0.00006 0.38446 34 A18 0.01725 -0.08876 -0.00034 0.38627 35 A19 0.00756 0.02582 -0.00045 0.38713 36 A20 -0.00323 -0.11373 -0.00224 0.38750 37 A21 0.01326 0.02885 -0.00091 0.38758 38 A22 -0.00245 -0.02631 0.00039 0.38789 39 A23 -0.00189 -0.02496 -0.00006 0.38808 40 A24 0.00562 0.04952 -0.00658 0.39634 41 A25 0.07992 -0.25228 0.00139 0.44918 42 A26 0.00681 -0.00791 0.00353 0.52368 43 A27 -0.02188 0.07223 0.000001000.00000 44 A28 -0.00727 -0.02037 0.000001000.00000 45 A29 -0.00358 0.11790 0.000001000.00000 46 A30 -0.01468 -0.01841 0.000001000.00000 47 D1 0.07668 0.17276 0.000001000.00000 48 D2 0.07055 0.15481 0.000001000.00000 49 D3 0.06404 0.15800 0.000001000.00000 50 D4 0.05792 0.14006 0.000001000.00000 51 D5 -0.00570 -0.02619 0.000001000.00000 52 D6 -0.01182 -0.04414 0.000001000.00000 53 D7 0.00143 0.09917 0.000001000.00000 54 D8 0.03973 0.04047 0.000001000.00000 55 D9 0.08647 -0.00605 0.000001000.00000 56 D10 -0.08479 -0.02487 0.000001000.00000 57 D11 -0.04648 -0.08358 0.000001000.00000 58 D12 0.00026 -0.13009 0.000001000.00000 59 D13 -0.03933 0.03597 0.000001000.00000 60 D14 -0.00102 -0.02274 0.000001000.00000 61 D15 0.04572 -0.06925 0.000001000.00000 62 D16 0.06156 0.14718 0.000001000.00000 63 D17 0.04302 0.13610 0.000001000.00000 64 D18 -0.01716 -0.05409 0.000001000.00000 65 D19 0.06931 0.14913 0.000001000.00000 66 D20 0.05077 0.13806 0.000001000.00000 67 D21 -0.00941 -0.05214 0.000001000.00000 68 D22 -0.00139 0.13067 0.000001000.00000 69 D23 0.04039 0.05930 0.000001000.00000 70 D24 0.08512 -0.03080 0.000001000.00000 71 D25 -0.08593 0.00442 0.000001000.00000 72 D26 -0.04415 -0.06695 0.000001000.00000 73 D27 0.00057 -0.15705 0.000001000.00000 74 D28 -0.04209 0.06854 0.000001000.00000 75 D29 -0.00031 -0.00284 0.000001000.00000 76 D30 0.04442 -0.09294 0.000001000.00000 77 D31 -0.06107 0.15967 0.000001000.00000 78 D32 -0.06757 0.15993 0.000001000.00000 79 D33 0.01789 -0.05999 0.000001000.00000 80 D34 0.01139 -0.05974 0.000001000.00000 81 D35 -0.04329 0.13297 0.000001000.00000 82 D36 -0.04979 0.13322 0.000001000.00000 83 D37 -0.07623 0.16333 0.000001000.00000 84 D38 0.00457 -0.03706 0.000001000.00000 85 D39 -0.06388 0.16088 0.000001000.00000 86 D40 -0.07076 0.15263 0.000001000.00000 87 D41 0.01005 -0.04777 0.000001000.00000 88 D42 -0.05841 0.15017 0.000001000.00000 RFO step: Lambda0=3.700207614D-04 Lambda=-1.95789408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.03724835 RMS(Int)= 0.00792934 Iteration 2 RMS(Cart)= 0.01207888 RMS(Int)= 0.00040069 Iteration 3 RMS(Cart)= 0.00002291 RMS(Int)= 0.00040030 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61858 -0.00835 0.00000 -0.00294 -0.00268 2.61590 R2 5.98015 0.00110 0.00000 0.01311 0.01297 5.99312 R3 2.03063 -0.00031 0.00000 -0.00029 -0.00029 2.03034 R4 2.02692 -0.00127 0.00000 0.00028 0.00028 2.02720 R5 2.62192 0.00341 0.00000 -0.00240 -0.00216 2.61975 R6 2.03466 -0.00040 0.00000 -0.00046 -0.00046 2.03420 R7 6.56233 -0.02044 0.00000 -0.27602 -0.27631 6.28602 R8 2.02981 0.00011 0.00000 0.00031 0.00031 2.03012 R9 2.02571 -0.00099 0.00000 0.00071 0.00071 2.02641 R10 2.60782 0.00236 0.00000 0.00513 0.00536 2.61318 R11 2.02616 -0.00099 0.00000 0.00014 0.00014 2.02629 R12 2.03052 -0.00009 0.00000 -0.00019 -0.00019 2.03034 R13 2.62237 0.00043 0.00000 -0.00437 -0.00411 2.61825 R14 2.03439 -0.00038 0.00000 -0.00053 -0.00053 2.03387 R15 2.02738 -0.00109 0.00000 0.00070 0.00070 2.02808 R16 2.03180 -0.00014 0.00000 -0.00022 -0.00022 2.03158 A1 0.99140 -0.00339 0.00000 0.00568 0.00605 0.99746 A2 2.06635 0.00424 0.00000 0.01758 0.01675 2.08310 A3 2.12828 -0.00342 0.00000 -0.02559 -0.02611 2.10217 A4 2.38917 0.00380 0.00000 0.02919 0.02866 2.41783 A5 1.64250 -0.00036 0.00000 0.00947 0.00963 1.65212 A6 2.02830 -0.00137 0.00000 -0.01443 -0.01513 2.01318 A7 2.16356 0.00031 0.00000 -0.02369 -0.02369 2.13987 A8 2.05062 -0.00082 0.00000 0.00396 0.00381 2.05443 A9 2.02754 0.00045 0.00000 0.01285 0.01272 2.04026 A10 0.93526 0.00226 0.00000 0.02605 0.02603 0.96129 A11 2.03855 0.00270 0.00000 0.02331 0.02219 2.06073 A12 2.15014 -0.00328 0.00000 -0.02909 -0.03007 2.12007 A13 2.34761 0.00127 0.00000 0.03207 0.03141 2.37902 A14 1.69030 -0.00090 0.00000 -0.00279 -0.00215 1.68815 A15 2.04659 -0.00064 0.00000 -0.01628 -0.01678 2.02982 A16 0.92700 -0.00184 0.00000 0.04033 0.04027 0.96727 A17 1.69073 -0.00110 0.00000 -0.00855 -0.00756 1.68317 A18 2.36479 0.00183 0.00000 0.01796 0.01710 2.38189 A19 2.14623 -0.00376 0.00000 -0.02630 -0.02722 2.11901 A20 2.05228 0.00421 0.00000 0.01764 0.01687 2.06915 A21 2.03436 -0.00051 0.00000 -0.01074 -0.01101 2.02334 A22 2.16540 0.00081 0.00000 -0.02519 -0.02480 2.14060 A23 2.04062 0.00006 0.00000 0.00907 0.00853 2.04915 A24 2.04778 -0.00104 0.00000 0.00751 0.00698 2.05476 A25 1.01170 0.00002 0.00000 -0.01025 -0.00989 1.00180 A26 1.67145 -0.00121 0.00000 -0.00053 -0.00088 1.67056 A27 2.39077 0.00238 0.00000 0.03339 0.03313 2.42390 A28 2.13259 -0.00351 0.00000 -0.02783 -0.02788 2.10470 A29 2.05199 0.00257 0.00000 0.02033 0.01993 2.07192 A30 2.01556 -0.00024 0.00000 -0.00914 -0.00951 2.00604 D1 0.94806 -0.00531 0.00000 -0.06784 -0.06768 0.88038 D2 -1.87584 -0.00514 0.00000 -0.04483 -0.04491 -1.92075 D3 -3.07239 -0.00298 0.00000 -0.03881 -0.03854 -3.11093 D4 0.38690 -0.00281 0.00000 -0.01579 -0.01578 0.37113 D5 -0.31066 -0.00488 0.00000 -0.10949 -0.10912 -0.41978 D6 -3.13456 -0.00471 0.00000 -0.08647 -0.08636 3.06227 D7 3.13226 -0.00075 0.00000 0.00618 0.00636 3.13863 D8 0.95692 0.00270 0.00000 0.03658 0.03682 0.99373 D9 -1.45002 0.00207 0.00000 0.01097 0.01121 -1.43882 D10 1.42850 -0.00200 0.00000 -0.01164 -0.01175 1.41676 D11 -0.74684 0.00145 0.00000 0.01877 0.01870 -0.72814 D12 3.12940 0.00082 0.00000 -0.00684 -0.00691 3.12250 D13 -0.95293 -0.00346 0.00000 -0.03531 -0.03542 -0.98835 D14 -3.12828 -0.00001 0.00000 -0.00490 -0.00497 -3.13325 D15 0.74797 -0.00064 0.00000 -0.03051 -0.03058 0.71739 D16 -0.89870 0.00005 0.00000 0.04880 0.04931 -0.84938 D17 -3.11714 -0.00023 0.00000 0.01956 0.01916 -3.09798 D18 0.36158 0.00398 0.00000 0.09718 0.09687 0.45845 D19 1.92902 -0.00032 0.00000 0.02470 0.02531 1.95433 D20 -0.28942 -0.00060 0.00000 -0.00454 -0.00484 -0.29427 D21 -3.09389 0.00360 0.00000 0.07308 0.07287 -3.02102 D22 -3.13818 -0.00083 0.00000 0.00594 0.00565 -3.13253 D23 -0.93026 -0.00410 0.00000 -0.03777 -0.03803 -0.96829 D24 1.51168 -0.00445 0.00000 -0.04886 -0.04935 1.46234 D25 -1.50680 0.00465 0.00000 0.04495 0.04524 -1.46156 D26 0.70112 0.00138 0.00000 0.00124 0.00156 0.70268 D27 -3.14012 0.00103 0.00000 -0.00984 -0.00976 3.13331 D28 0.93493 0.00361 0.00000 0.05197 0.05197 0.98690 D29 -3.14034 0.00034 0.00000 0.00826 0.00829 -3.13205 D30 -0.69839 -0.00001 0.00000 -0.00283 -0.00303 -0.70142 D31 0.87849 -0.00188 0.00000 -0.03509 -0.03583 0.84266 D32 -1.99750 -0.00095 0.00000 0.00153 0.00076 -1.99675 D33 -0.37870 -0.00222 0.00000 -0.08540 -0.08501 -0.46371 D34 3.02849 -0.00130 0.00000 -0.04877 -0.04843 2.98006 D35 3.11029 -0.00202 0.00000 -0.01904 -0.01857 3.09172 D36 0.23429 -0.00109 0.00000 0.01759 0.01802 0.25231 D37 -0.94452 0.00266 0.00000 0.07687 0.07688 -0.86764 D38 0.36968 0.00379 0.00000 0.09036 0.09035 0.46002 D39 3.06522 0.00080 0.00000 0.04641 0.04632 3.11155 D40 1.93047 0.00189 0.00000 0.04030 0.04039 1.97086 D41 -3.03852 0.00302 0.00000 0.05379 0.05385 -2.98467 D42 -0.34297 0.00002 0.00000 0.00984 0.00982 -0.33314 Item Value Threshold Converged? Maximum Force 0.020444 0.000450 NO RMS Force 0.003317 0.000300 NO Maximum Displacement 0.155402 0.001800 NO RMS Displacement 0.045784 0.001200 NO Predicted change in Energy=-9.664306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528139 -0.121931 0.418659 2 6 0 -1.121423 0.465150 -0.767149 3 6 0 -0.241900 -0.152081 -1.643122 4 6 0 0.231443 0.145758 1.635948 5 6 0 1.118620 -0.462559 0.766978 6 6 0 1.519761 0.123068 -0.422893 7 1 0 -2.234043 0.391166 1.045384 8 1 0 -1.236747 1.531080 -0.863299 9 1 0 1.280486 -1.520121 0.884168 10 1 0 1.514109 1.190347 -0.535473 11 1 0 2.234214 -0.393820 -1.037833 12 1 0 -1.501089 -1.188046 0.534673 13 1 0 0.056661 0.386885 -2.523167 14 1 0 -0.151960 -1.219754 -1.686494 15 1 0 0.130683 1.212546 1.675576 16 1 0 -0.070642 -0.387755 2.518252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384276 0.000000 3 C 2.430279 1.386313 0.000000 4 C 2.156288 2.776172 3.326418 0.000000 5 C 2.691223 2.869143 2.784958 1.382838 0.000000 6 C 3.171423 2.685402 2.160582 2.428807 1.385521 7 H 1.074408 2.128067 3.389957 2.547079 3.470836 8 H 2.112053 1.076452 2.104964 3.212621 3.490007 9 H 3.171751 3.526658 3.252136 2.107324 1.076276 10 H 3.447856 2.743285 2.472361 2.729737 2.141235 11 H 4.043586 3.474392 2.560460 3.383982 2.122879 12 H 1.072749 2.138210 2.720583 2.448164 2.728218 13 H 3.380063 2.116036 1.074292 4.169764 3.560108 14 H 2.744221 2.150339 1.072332 3.612512 2.864828 15 H 2.472319 2.844868 3.607600 1.072269 2.146519 16 H 2.569679 3.553230 4.171559 1.074407 2.118230 6 7 8 9 10 6 C 0.000000 7 H 4.039647 0.000000 8 H 3.126466 2.436610 0.000000 9 H 2.113228 4.003863 4.324341 0.000000 10 H 1.073215 4.145653 2.791196 3.068647 0.000000 11 H 1.075066 4.992124 3.972816 2.423270 1.811215 12 H 3.429503 1.814375 3.068851 2.823045 3.986651 13 H 2.573211 4.240506 2.395256 4.091987 2.592419 14 H 2.488877 3.793848 3.069446 2.958112 3.147892 15 H 2.742275 2.581421 2.901244 3.068524 2.608274 16 H 3.382404 2.730634 4.059139 2.403753 3.785112 11 12 13 14 15 11 H 0.000000 12 H 4.129898 0.000000 13 H 2.749083 3.775894 0.000000 14 H 2.607058 2.598988 1.823412 0.000000 15 H 3.790493 3.118843 4.279795 4.159265 0.000000 16 H 4.237704 2.573176 5.102174 4.287042 1.819779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540354 1.469904 -0.257975 2 6 0 1.317853 0.473757 0.307185 3 6 0 1.446618 -0.785077 -0.259048 4 6 0 -1.440089 0.786644 0.252496 5 6 0 -1.320522 -0.473735 -0.303732 6 6 0 -0.536643 -1.467873 0.259198 7 1 0 0.500289 2.436115 0.210196 8 1 0 1.571605 0.567362 1.349106 9 1 0 -1.617540 -0.591934 -1.331438 10 1 0 -0.333564 -1.472199 1.313015 11 1 0 -0.511449 -2.434211 -0.211252 12 1 0 0.322133 1.459094 -1.308239 13 1 0 2.036112 -1.516149 0.262615 14 1 0 1.319873 -0.940747 -1.312423 15 1 0 -1.304101 0.948765 1.303678 16 1 0 -2.028787 1.522181 -0.264002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513757 3.7976204 2.3861194 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0950862745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998577 0.000232 -0.006814 0.052894 Ang= 6.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613860531 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0021 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 0.006337966 0.004685635 0.003599774 2 6 -0.002391924 -0.005983687 0.000395548 3 6 0.008560538 0.009273006 0.015748269 4 6 -0.008643491 -0.006559268 -0.012918830 5 6 0.004917851 0.005211271 -0.000175864 6 6 -0.004250571 -0.005876931 -0.004060531 7 1 0.000310223 -0.000671325 0.000987202 8 1 -0.005151951 -0.000927559 -0.002232714 9 1 0.002639247 0.000712897 0.001181269 10 1 0.001809034 -0.000228515 0.002470765 11 1 -0.000534029 0.000928771 -0.001306949 12 1 -0.004352829 -0.000205562 -0.003373797 13 1 0.002061720 -0.002789023 -0.001164291 14 1 -0.003350749 0.000172214 -0.001069873 15 1 0.003338349 0.000037129 0.000907318 16 1 -0.001299384 0.002220946 0.001012704 ------------------------------------------------------------------- Cartesian Forces: Max 0.015748269 RMS 0.004699248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011929506 RMS 0.001913552 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16973 0.00721 0.00743 0.01141 0.01508 Eigenvalues --- 0.01622 0.01806 0.01865 0.02050 0.02090 Eigenvalues --- 0.02155 0.02407 0.02444 0.02833 0.02999 Eigenvalues --- 0.03449 0.04760 0.06366 0.06578 0.06923 Eigenvalues --- 0.07047 0.07173 0.07470 0.08305 0.12183 Eigenvalues --- 0.13884 0.14356 0.21639 0.35788 0.37815 Eigenvalues --- 0.38250 0.38306 0.38450 0.38627 0.38713 Eigenvalues --- 0.38749 0.38754 0.38789 0.38825 0.39596 Eigenvalues --- 0.44977 0.523631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A1 A10 A25 R13 1 0.29173 0.26578 -0.26157 -0.25069 -0.19174 R1 D1 R5 D37 D39 1 0.18367 0.17294 -0.17206 0.16675 0.16349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03512 0.18367 -0.00210 -0.16973 2 R2 -0.64937 0.06006 -0.00133 0.00721 3 R3 0.00181 -0.00054 -0.00031 0.00743 4 R4 0.00155 -0.00403 -0.00898 0.01141 5 R5 -0.03458 -0.17206 -0.00417 0.01508 6 R6 0.00001 -0.00027 0.00443 0.01622 7 R7 0.66494 -0.00026 -0.00006 0.01806 8 R8 -0.00163 0.00076 -0.00548 0.01865 9 R9 -0.00130 0.00303 -0.00053 0.02050 10 R10 -0.03388 0.16175 -0.00129 0.02090 11 R11 -0.00130 -0.00362 -0.00216 0.02155 12 R12 -0.00164 0.00052 0.00006 0.02407 13 R13 0.03478 -0.19174 0.00033 0.02444 14 R14 0.00001 -0.00026 -0.00465 0.02833 15 R15 0.00154 0.00304 -0.00323 0.02999 16 R16 0.00180 0.00020 -0.00695 0.03449 17 A1 0.07706 0.26578 0.00266 0.04760 18 A2 -0.00263 -0.12185 -0.00061 0.06366 19 A3 -0.00762 0.02169 0.00184 0.06578 20 A4 -0.02112 -0.08805 -0.00617 0.06923 21 A5 0.00723 0.00523 -0.00056 0.07047 22 A6 -0.01494 0.02391 0.00043 0.07173 23 A7 -0.00060 0.00364 -0.00190 0.07470 24 A8 0.00730 -0.04844 0.00009 0.08305 25 A9 -0.00564 0.04800 0.00001 0.12183 26 A10 -0.07293 -0.26157 0.00041 0.13884 27 A11 -0.00223 0.11460 -0.00017 0.14356 28 A12 0.00972 -0.01997 0.00338 0.21639 29 A13 0.01802 0.07580 0.00115 0.35788 30 A14 -0.00598 0.00372 0.00123 0.37815 31 A15 0.01451 -0.02511 0.00050 0.38250 32 A16 -0.07295 0.29173 0.00057 0.38306 33 A17 -0.00551 -0.00602 0.00037 0.38450 34 A18 0.01814 -0.09395 -0.00007 0.38627 35 A19 0.01004 0.01784 -0.00028 0.38713 36 A20 -0.00287 -0.11486 -0.00092 0.38749 37 A21 0.01476 0.02515 0.00010 0.38754 38 A22 -0.00089 -0.02063 0.00026 0.38789 39 A23 -0.00458 -0.02831 0.00073 0.38825 40 A24 0.00633 0.04651 -0.00245 0.39596 41 A25 0.07657 -0.25069 0.00180 0.44977 42 A26 0.00777 -0.01349 0.00154 0.52363 43 A27 -0.02043 0.07400 0.000001000.00000 44 A28 -0.00946 -0.01827 0.000001000.00000 45 A29 -0.00308 0.12248 0.000001000.00000 46 A30 -0.01484 -0.01745 0.000001000.00000 47 D1 0.07054 0.17294 0.000001000.00000 48 D2 0.06799 0.15336 0.000001000.00000 49 D3 0.06003 0.15961 0.000001000.00000 50 D4 0.05748 0.14003 0.000001000.00000 51 D5 -0.00695 -0.02619 0.000001000.00000 52 D6 -0.00950 -0.04577 0.000001000.00000 53 D7 0.00006 0.10298 0.000001000.00000 54 D8 0.03958 0.04210 0.000001000.00000 55 D9 0.08702 -0.00563 0.000001000.00000 56 D10 -0.08656 -0.02432 0.000001000.00000 57 D11 -0.04704 -0.08520 0.000001000.00000 58 D12 0.00040 -0.13293 0.000001000.00000 59 D13 -0.04002 0.03822 0.000001000.00000 60 D14 -0.00049 -0.02265 0.000001000.00000 61 D15 0.04694 -0.07038 0.000001000.00000 62 D16 0.06260 0.14388 0.000001000.00000 63 D17 0.04841 0.13655 0.000001000.00000 64 D18 -0.01476 -0.04789 0.000001000.00000 65 D19 0.06747 0.14580 0.000001000.00000 66 D20 0.05328 0.13848 0.000001000.00000 67 D21 -0.00988 -0.04597 0.000001000.00000 68 D22 -0.00025 0.12583 0.000001000.00000 69 D23 0.04054 0.05690 0.000001000.00000 70 D24 0.08596 -0.03405 0.000001000.00000 71 D25 -0.08609 0.00324 0.000001000.00000 72 D26 -0.04530 -0.06570 0.000001000.00000 73 D27 0.00012 -0.15664 0.000001000.00000 74 D28 -0.04103 0.06801 0.000001000.00000 75 D29 -0.00024 -0.00093 0.000001000.00000 76 D30 0.04518 -0.09187 0.000001000.00000 77 D31 -0.06166 0.15509 0.000001000.00000 78 D32 -0.06601 0.15641 0.000001000.00000 79 D33 0.01501 -0.05940 0.000001000.00000 80 D34 0.01066 -0.05808 0.000001000.00000 81 D35 -0.04866 0.13334 0.000001000.00000 82 D36 -0.05301 0.13466 0.000001000.00000 83 D37 -0.07085 0.16675 0.000001000.00000 84 D38 0.00653 -0.03008 0.000001000.00000 85 D39 -0.05985 0.16349 0.000001000.00000 86 D40 -0.06828 0.15318 0.000001000.00000 87 D41 0.00910 -0.04364 0.000001000.00000 88 D42 -0.05727 0.14993 0.000001000.00000 RFO step: Lambda0=2.593458618D-05 Lambda=-9.46529329D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.03510135 RMS(Int)= 0.00689867 Iteration 2 RMS(Cart)= 0.01038642 RMS(Int)= 0.00060578 Iteration 3 RMS(Cart)= 0.00001729 RMS(Int)= 0.00060562 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61590 -0.00129 0.00000 0.00765 0.00761 2.62352 R2 5.99312 -0.00057 0.00000 -0.04910 -0.04906 5.94406 R3 2.03034 0.00005 0.00000 0.00115 0.00115 2.03149 R4 2.02720 -0.00027 0.00000 0.00172 0.00172 2.02892 R5 2.61975 0.00058 0.00000 -0.00338 -0.00326 2.61649 R6 2.03420 -0.00017 0.00000 -0.00047 -0.00047 2.03373 R7 6.28602 -0.01193 0.00000 -0.26421 -0.26432 6.02169 R8 2.03012 0.00013 0.00000 0.00137 0.00137 2.03149 R9 2.02641 -0.00041 0.00000 0.00125 0.00125 2.02766 R10 2.61318 0.00284 0.00000 0.01170 0.01183 2.62501 R11 2.02629 -0.00024 0.00000 0.00210 0.00210 2.02839 R12 2.03034 0.00009 0.00000 0.00151 0.00151 2.03184 R13 2.61825 -0.00061 0.00000 -0.00215 -0.00219 2.61607 R14 2.03387 -0.00017 0.00000 -0.00048 -0.00048 2.03339 R15 2.02808 -0.00050 0.00000 0.00075 0.00075 2.02883 R16 2.03158 -0.00005 0.00000 0.00077 0.00077 2.03235 A1 0.99746 -0.00162 0.00000 0.01007 0.01044 1.00790 A2 2.08310 0.00189 0.00000 0.00473 0.00365 2.08675 A3 2.10217 -0.00160 0.00000 -0.02377 -0.02486 2.07731 A4 2.41783 0.00219 0.00000 0.04510 0.04455 2.46238 A5 1.65212 0.00017 0.00000 0.01301 0.01291 1.66504 A6 2.01318 -0.00097 0.00000 -0.01920 -0.02110 1.99207 A7 2.13987 -0.00017 0.00000 -0.02772 -0.02809 2.11179 A8 2.05443 -0.00028 0.00000 0.00465 0.00462 2.05905 A9 2.04026 0.00035 0.00000 0.01459 0.01459 2.05485 A10 0.96129 0.00086 0.00000 0.03170 0.03121 0.99249 A11 2.06073 0.00186 0.00000 0.01834 0.01659 2.07732 A12 2.12007 -0.00205 0.00000 -0.02816 -0.02918 2.09089 A13 2.37902 0.00134 0.00000 0.04519 0.04466 2.42368 A14 1.68815 -0.00058 0.00000 -0.00760 -0.00696 1.68119 A15 2.02982 -0.00070 0.00000 -0.02174 -0.02241 2.00740 A16 0.96727 -0.00073 0.00000 0.03060 0.03053 0.99780 A17 1.68317 -0.00031 0.00000 0.00404 0.00424 1.68741 A18 2.38189 0.00179 0.00000 0.05444 0.05425 2.43614 A19 2.11901 -0.00194 0.00000 -0.02842 -0.03012 2.08890 A20 2.06915 0.00215 0.00000 0.00800 0.00565 2.07480 A21 2.02334 -0.00080 0.00000 -0.02261 -0.02483 1.99851 A22 2.14060 0.00002 0.00000 -0.02488 -0.02478 2.11582 A23 2.04915 0.00018 0.00000 0.00700 0.00658 2.05574 A24 2.05476 -0.00042 0.00000 0.00690 0.00634 2.06110 A25 1.00180 -0.00038 0.00000 -0.00037 -0.00056 1.00124 A26 1.67056 -0.00059 0.00000 0.00262 0.00272 1.67328 A27 2.42390 0.00115 0.00000 0.02439 0.02420 2.44810 A28 2.10470 -0.00183 0.00000 -0.01932 -0.01938 2.08532 A29 2.07192 0.00151 0.00000 0.01306 0.01282 2.08474 A30 2.00604 -0.00015 0.00000 -0.01147 -0.01182 1.99422 D1 0.88038 -0.00337 0.00000 -0.09194 -0.09170 0.78868 D2 -1.92075 -0.00312 0.00000 -0.06633 -0.06633 -1.98708 D3 -3.11093 -0.00172 0.00000 -0.03754 -0.03766 3.13460 D4 0.37113 -0.00147 0.00000 -0.01193 -0.01229 0.35884 D5 -0.41978 -0.00367 0.00000 -0.13827 -0.13763 -0.55741 D6 3.06227 -0.00342 0.00000 -0.11267 -0.11226 2.95002 D7 3.13863 -0.00056 0.00000 -0.00614 -0.00581 3.13282 D8 0.99373 0.00115 0.00000 0.01920 0.01957 1.01331 D9 -1.43882 0.00088 0.00000 0.00239 0.00263 -1.43618 D10 1.41676 -0.00081 0.00000 -0.00249 -0.00238 1.41437 D11 -0.72814 0.00091 0.00000 0.02286 0.02300 -0.70514 D12 3.12250 0.00064 0.00000 0.00604 0.00606 3.12856 D13 -0.98835 -0.00213 0.00000 -0.04821 -0.04839 -1.03675 D14 -3.13325 -0.00042 0.00000 -0.02286 -0.02302 3.12692 D15 0.71739 -0.00069 0.00000 -0.03968 -0.03995 0.67743 D16 -0.84938 0.00085 0.00000 0.06401 0.06463 -0.78476 D17 -3.09798 -0.00003 0.00000 0.01329 0.01299 -3.08498 D18 0.45845 0.00253 0.00000 0.10387 0.10350 0.56196 D19 1.95433 0.00049 0.00000 0.03687 0.03753 1.99185 D20 -0.29427 -0.00039 0.00000 -0.01385 -0.01411 -0.30837 D21 -3.02102 0.00217 0.00000 0.07674 0.07640 -2.94462 D22 -3.13253 -0.00067 0.00000 -0.01248 -0.01269 3.13797 D23 -0.96829 -0.00263 0.00000 -0.06135 -0.06184 -1.03013 D24 1.46234 -0.00229 0.00000 -0.02389 -0.02435 1.43799 D25 -1.46156 0.00229 0.00000 0.02039 0.02087 -1.44069 D26 0.70268 0.00033 0.00000 -0.02848 -0.02828 0.67440 D27 3.13331 0.00067 0.00000 0.00898 0.00921 -3.14067 D28 0.98690 0.00176 0.00000 0.02769 0.02785 1.01475 D29 -3.13205 -0.00020 0.00000 -0.02117 -0.02130 3.12984 D30 -0.70142 0.00014 0.00000 0.01628 0.01619 -0.68523 D31 0.84266 -0.00172 0.00000 -0.06051 -0.06140 0.78126 D32 -1.99675 -0.00085 0.00000 -0.02020 -0.02102 -2.01777 D33 -0.46371 -0.00237 0.00000 -0.11648 -0.11587 -0.57958 D34 2.98006 -0.00150 0.00000 -0.07617 -0.07549 2.90457 D35 3.09172 -0.00060 0.00000 0.00688 0.00652 3.09824 D36 0.25231 0.00027 0.00000 0.04719 0.04690 0.29921 D37 -0.86764 0.00202 0.00000 0.07641 0.07640 -0.79124 D38 0.46002 0.00236 0.00000 0.09539 0.09522 0.55524 D39 3.11155 0.00126 0.00000 0.05205 0.05207 -3.11957 D40 1.97086 0.00124 0.00000 0.03597 0.03592 2.00677 D41 -2.98467 0.00159 0.00000 0.05495 0.05474 -2.92993 D42 -0.33314 0.00048 0.00000 0.01161 0.01158 -0.32156 Item Value Threshold Converged? Maximum Force 0.011930 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.124752 0.001800 NO RMS Displacement 0.041945 0.001200 NO Predicted change in Energy=-5.536182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501977 -0.112294 0.449602 2 6 0 -1.127938 0.477392 -0.750297 3 6 0 -0.194916 -0.122248 -1.579143 4 6 0 0.185006 0.131674 1.574465 5 6 0 1.123411 -0.475021 0.749295 6 6 0 1.504484 0.102174 -0.449910 7 1 0 -2.223790 0.376663 1.078544 8 1 0 -1.296670 1.533764 -0.867844 9 1 0 1.306773 -1.526400 0.886444 10 1 0 1.515714 1.171817 -0.541432 11 1 0 2.218362 -0.402453 -1.076303 12 1 0 -1.509122 -1.183374 0.523648 13 1 0 0.110559 0.387259 -2.475108 14 1 0 -0.128062 -1.192360 -1.620478 15 1 0 0.131387 1.202707 1.620875 16 1 0 -0.113187 -0.369365 2.477850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388305 0.000000 3 C 2.413362 1.384589 0.000000 4 C 2.042241 2.692185 3.186544 0.000000 5 C 2.667218 2.867828 2.698900 1.389096 0.000000 6 C 3.145461 2.675942 2.052680 2.416606 1.384364 7 H 1.075017 2.134407 3.380613 2.471489 3.469514 8 H 2.118330 1.076202 2.112388 3.182152 3.536545 9 H 3.174839 3.552734 3.210270 2.116823 1.076024 10 H 3.426011 2.741304 2.382794 2.707342 2.128838 11 H 4.031563 3.475360 2.480982 3.383252 2.130021 12 H 1.073660 2.127529 2.697194 2.388228 2.735491 13 H 3.376944 2.125317 1.075018 4.058313 3.488004 14 H 2.709136 2.131909 1.072994 3.472569 2.774272 15 H 2.401872 2.781086 3.478807 1.073379 2.135073 16 H 2.471561 3.488215 4.065334 1.075204 2.127967 6 7 8 9 10 6 C 0.000000 7 H 4.038755 0.000000 8 H 3.173418 2.446806 0.000000 9 H 2.115936 4.015399 4.384067 0.000000 10 H 1.073610 4.152166 2.854305 3.059879 0.000000 11 H 1.075472 4.998310 4.018438 2.438570 1.805029 12 H 3.417933 1.803435 3.060102 2.859816 3.978813 13 H 2.475021 4.251792 2.424472 4.048833 2.515770 14 H 2.389823 3.760137 3.060041 2.907747 3.075008 15 H 2.717484 2.554081 2.888368 3.060874 2.567662 16 H 3.378015 2.639936 4.026934 2.426436 3.760934 11 12 13 14 15 11 H 0.000000 12 H 4.130837 0.000000 13 H 2.650120 3.752704 0.000000 14 H 2.534913 2.550428 1.811774 0.000000 15 H 3.769188 3.096540 4.176418 4.038568 0.000000 16 H 4.250790 2.535774 5.015409 4.180172 1.807106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749896 1.354978 -0.262887 2 6 0 1.384856 0.247503 0.282746 3 6 0 1.203352 -1.015387 -0.255074 4 6 0 -1.194559 1.018271 0.262919 5 6 0 -1.383397 -0.245893 -0.280973 6 6 0 -0.755649 -1.358123 0.253200 7 1 0 0.902144 2.323925 0.177138 8 1 0 1.730263 0.313804 1.299854 9 1 0 -1.752020 -0.307879 -1.289983 10 1 0 -0.555025 -1.396301 1.307207 11 1 0 -0.906104 -2.320290 -0.203129 12 1 0 0.558126 1.377627 -1.319039 13 1 0 1.668186 -1.858026 0.224045 14 1 0 1.037823 -1.127265 -1.309303 15 1 0 -1.041852 1.124755 1.320030 16 1 0 -1.668532 1.861565 -0.206409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5808978 4.0089633 2.4630747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5354818963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995970 0.000395 -0.010351 0.089087 Ang= 10.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618664810 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003482799 -0.000675640 0.003450245 2 6 -0.000733508 0.000150223 -0.000784017 3 6 0.001768793 0.000864375 0.003696289 4 6 -0.004878871 -0.001653584 -0.005218096 5 6 0.002874995 0.000612476 0.000859100 6 6 -0.000333180 0.001240650 -0.000419589 7 1 -0.000047496 0.000491654 0.000078918 8 1 -0.002282529 -0.000527206 -0.001064267 9 1 0.001143070 0.000249184 0.000474413 10 1 0.002458653 0.000088189 0.001751296 11 1 -0.000275910 -0.000087224 -0.000127027 12 1 -0.002646001 -0.000280806 -0.001466256 13 1 0.000198241 -0.001197614 -0.000768463 14 1 -0.002511882 -0.000175584 -0.001961314 15 1 0.001760157 0.000192397 0.000822034 16 1 0.000022668 0.000708509 0.000676734 ------------------------------------------------------------------- Cartesian Forces: Max 0.005218096 RMS 0.001780171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003135726 RMS 0.001097379 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16740 0.00732 0.00744 0.01126 0.01500 Eigenvalues --- 0.01587 0.01798 0.01819 0.02062 0.02077 Eigenvalues --- 0.02169 0.02387 0.02465 0.02933 0.03224 Eigenvalues --- 0.03909 0.04859 0.06359 0.06601 0.06903 Eigenvalues --- 0.07044 0.07181 0.07434 0.08279 0.12096 Eigenvalues --- 0.13856 0.14254 0.21471 0.35791 0.37784 Eigenvalues --- 0.38250 0.38305 0.38448 0.38626 0.38712 Eigenvalues --- 0.38744 0.38754 0.38789 0.38822 0.39512 Eigenvalues --- 0.44944 0.523681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A1 A10 A25 R13 1 0.29490 0.26721 -0.25502 -0.24962 -0.18997 R1 D37 D39 R5 R10 1 0.18533 0.17940 0.17267 -0.17179 0.16322 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03331 0.18533 0.00654 -0.16740 2 R2 -0.65584 0.04786 0.00048 0.00732 3 R3 0.00175 -0.00049 0.00033 0.00744 4 R4 0.00146 -0.00380 -0.00416 0.01126 5 R5 -0.03288 -0.17179 -0.00220 0.01500 6 R6 0.00000 -0.00024 0.00158 0.01587 7 R7 0.66078 -0.04393 -0.00125 0.01798 8 R8 -0.00170 0.00093 -0.00103 0.01819 9 R9 -0.00140 0.00321 0.00007 0.02062 10 R10 -0.03285 0.16322 -0.00039 0.02077 11 R11 -0.00140 -0.00331 0.00062 0.02169 12 R12 -0.00170 0.00067 0.00005 0.02387 13 R13 0.03320 -0.18997 -0.00069 0.02465 14 R14 0.00000 -0.00027 0.00115 0.02933 15 R15 0.00146 0.00320 0.00126 0.03224 16 R16 0.00174 0.00039 -0.00114 0.03909 17 A1 0.07386 0.26721 0.00262 0.04859 18 A2 -0.00339 -0.13051 0.00000 0.06359 19 A3 -0.01180 0.00896 -0.00041 0.06601 20 A4 -0.01848 -0.07706 -0.00185 0.06903 21 A5 0.00846 0.01269 -0.00040 0.07044 22 A6 -0.01540 0.01849 -0.00042 0.07181 23 A7 0.00011 -0.00208 -0.00120 0.07434 24 A8 0.00850 -0.04618 0.00112 0.08279 25 A9 -0.00820 0.05025 -0.00030 0.12096 26 A10 -0.07328 -0.25502 -0.00036 0.13856 27 A11 0.00005 0.12200 0.00031 0.14254 28 A12 0.01217 -0.01700 -0.00361 0.21471 29 A13 0.01755 0.08169 -0.00152 0.35791 30 A14 -0.00745 -0.00389 0.00029 0.37784 31 A15 0.01545 -0.02478 -0.00014 0.38250 32 A16 -0.07322 0.29490 0.00019 0.38305 33 A17 -0.00780 0.00397 -0.00026 0.38448 34 A18 0.01714 -0.08222 -0.00010 0.38626 35 A19 0.01312 0.00331 -0.00001 0.38712 36 A20 0.00100 -0.12595 0.00042 0.38744 37 A21 0.01545 0.01791 0.00021 0.38754 38 A22 0.00007 -0.01844 -0.00016 0.38789 39 A23 -0.00759 -0.03049 -0.00021 0.38822 40 A24 0.00779 0.04396 -0.00039 0.39512 41 A25 0.07405 -0.24962 0.00037 0.44944 42 A26 0.00771 -0.01756 -0.00072 0.52368 43 A27 -0.01814 0.07791 0.000001000.00000 44 A28 -0.01193 -0.01613 0.000001000.00000 45 A29 -0.00232 0.12649 0.000001000.00000 46 A30 -0.01528 -0.01778 0.000001000.00000 47 D1 0.06422 0.15580 0.000001000.00000 48 D2 0.06466 0.13950 0.000001000.00000 49 D3 0.05623 0.15344 0.000001000.00000 50 D4 0.05666 0.13714 0.000001000.00000 51 D5 -0.00927 -0.04540 0.000001000.00000 52 D6 -0.00884 -0.06170 0.000001000.00000 53 D7 0.00010 0.10467 0.000001000.00000 54 D8 0.03999 0.04461 0.000001000.00000 55 D9 0.08806 -0.00581 0.000001000.00000 56 D10 -0.08823 -0.02379 0.000001000.00000 57 D11 -0.04834 -0.08385 0.000001000.00000 58 D12 -0.00027 -0.13427 0.000001000.00000 59 D13 -0.03992 0.03469 0.000001000.00000 60 D14 -0.00003 -0.02537 0.000001000.00000 61 D15 0.04804 -0.07579 0.000001000.00000 62 D16 0.06174 0.14976 0.000001000.00000 63 D17 0.05238 0.13861 0.000001000.00000 64 D18 -0.01239 -0.02984 0.000001000.00000 65 D19 0.06468 0.14655 0.000001000.00000 66 D20 0.05532 0.13540 0.000001000.00000 67 D21 -0.00945 -0.03305 0.000001000.00000 68 D22 -0.00013 0.12235 0.000001000.00000 69 D23 0.03973 0.04887 0.000001000.00000 70 D24 0.08735 -0.03893 0.000001000.00000 71 D25 -0.08713 0.00431 0.000001000.00000 72 D26 -0.04727 -0.06917 0.000001000.00000 73 D27 0.00035 -0.15698 0.000001000.00000 74 D28 -0.04018 0.07104 0.000001000.00000 75 D29 -0.00032 -0.00244 0.000001000.00000 76 D30 0.04730 -0.09025 0.000001000.00000 77 D31 -0.06150 0.14018 0.000001000.00000 78 D32 -0.06389 0.14792 0.000001000.00000 79 D33 0.01234 -0.07519 0.000001000.00000 80 D34 0.00995 -0.06745 0.000001000.00000 81 D35 -0.05261 0.13355 0.000001000.00000 82 D36 -0.05500 0.14129 0.000001000.00000 83 D37 -0.06415 0.17940 0.000001000.00000 84 D38 0.00971 -0.01357 0.000001000.00000 85 D39 -0.05590 0.17267 0.000001000.00000 86 D40 -0.06467 0.15749 0.000001000.00000 87 D41 0.00919 -0.03548 0.000001000.00000 88 D42 -0.05642 0.15076 0.000001000.00000 RFO step: Lambda0=2.548830054D-04 Lambda=-2.30909532D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03828398 RMS(Int)= 0.00146856 Iteration 2 RMS(Cart)= 0.00139952 RMS(Int)= 0.00069045 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00069045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62352 0.00085 0.00000 -0.00742 -0.00746 2.61605 R2 5.94406 0.00190 0.00000 0.02344 0.02342 5.96748 R3 2.03149 0.00030 0.00000 0.00158 0.00158 2.03307 R4 2.02892 0.00020 0.00000 0.00207 0.00207 2.03099 R5 2.61649 0.00031 0.00000 0.01285 0.01290 2.62939 R6 2.03373 -0.00004 0.00000 -0.00081 -0.00081 2.03292 R7 6.02169 -0.00098 0.00000 -0.03731 -0.03730 5.98439 R8 2.03149 0.00013 0.00000 0.00087 0.00087 2.03236 R9 2.02766 0.00009 0.00000 0.00264 0.00264 2.03031 R10 2.62501 0.00059 0.00000 -0.00515 -0.00510 2.61991 R11 2.02839 0.00014 0.00000 0.00248 0.00248 2.03087 R12 2.03184 0.00023 0.00000 0.00165 0.00165 2.03349 R13 2.61607 -0.00094 0.00000 0.01227 0.01222 2.62829 R14 2.03339 0.00001 0.00000 -0.00068 -0.00068 2.03271 R15 2.02883 -0.00004 0.00000 0.00167 0.00167 2.03050 R16 2.03235 -0.00007 0.00000 -0.00003 -0.00003 2.03232 A1 1.00790 0.00264 0.00000 -0.00087 -0.00051 1.00739 A2 2.08675 -0.00143 0.00000 -0.00299 -0.00341 2.08334 A3 2.07731 -0.00017 0.00000 -0.01903 -0.02000 2.05731 A4 2.46238 -0.00129 0.00000 -0.01400 -0.01420 2.44818 A5 1.66504 0.00083 0.00000 0.05489 0.05518 1.72022 A6 1.99207 0.00027 0.00000 -0.01317 -0.01414 1.97793 A7 2.11179 -0.00174 0.00000 -0.01366 -0.01358 2.09820 A8 2.05905 0.00043 0.00000 0.00576 0.00574 2.06479 A9 2.05485 0.00145 0.00000 0.00834 0.00830 2.06315 A10 0.99249 -0.00099 0.00000 0.03243 0.03299 1.02549 A11 2.07732 0.00132 0.00000 0.00157 -0.00023 2.07709 A12 2.09089 -0.00081 0.00000 -0.02745 -0.03034 2.06055 A13 2.42368 0.00099 0.00000 0.02326 0.02262 2.44630 A14 1.68119 0.00088 0.00000 0.03883 0.03990 1.72109 A15 2.00740 -0.00113 0.00000 -0.03102 -0.03350 1.97390 A16 0.99780 0.00314 0.00000 0.00485 0.00534 1.00314 A17 1.68741 0.00012 0.00000 0.02204 0.02187 1.70928 A18 2.43614 -0.00081 0.00000 0.02017 0.01997 2.45611 A19 2.08890 -0.00051 0.00000 -0.02269 -0.02342 2.06548 A20 2.07480 -0.00123 0.00000 0.00049 -0.00005 2.07475 A21 1.99851 0.00033 0.00000 -0.01342 -0.01465 1.98387 A22 2.11582 -0.00214 0.00000 -0.02021 -0.02035 2.09547 A23 2.05574 0.00084 0.00000 0.00894 0.00891 2.06465 A24 2.06110 0.00127 0.00000 0.00440 0.00430 2.06540 A25 1.00124 -0.00102 0.00000 0.02420 0.02480 1.02604 A26 1.67328 0.00070 0.00000 0.05147 0.05281 1.72609 A27 2.44810 0.00046 0.00000 -0.00892 -0.00942 2.43867 A28 2.08532 -0.00072 0.00000 -0.02526 -0.02776 2.05757 A29 2.08474 0.00085 0.00000 -0.00323 -0.00376 2.08099 A30 1.99422 -0.00048 0.00000 -0.01888 -0.02047 1.97375 D1 0.78868 0.00153 0.00000 -0.02689 -0.02707 0.76161 D2 -1.98708 0.00079 0.00000 -0.03012 -0.03030 -2.01738 D3 3.13460 0.00092 0.00000 -0.04281 -0.04300 3.09160 D4 0.35884 0.00018 0.00000 -0.04603 -0.04623 0.31261 D5 -0.55741 -0.00164 0.00000 -0.11679 -0.11644 -0.67385 D6 2.95002 -0.00238 0.00000 -0.12002 -0.11967 2.83034 D7 3.13282 0.00061 0.00000 0.00384 0.00420 3.13702 D8 1.01331 0.00169 0.00000 0.07656 0.07634 1.08964 D9 -1.43618 0.00063 0.00000 0.02996 0.02978 -1.40641 D10 1.41437 -0.00067 0.00000 0.00345 0.00389 1.41827 D11 -0.70514 0.00042 0.00000 0.07617 0.07603 -0.62911 D12 3.12856 -0.00065 0.00000 0.02957 0.02947 -3.12516 D13 -1.03675 -0.00089 0.00000 -0.05632 -0.05594 -1.09269 D14 3.12692 0.00020 0.00000 0.01641 0.01620 -3.14007 D15 0.67743 -0.00086 0.00000 -0.03020 -0.03036 0.64707 D16 -0.78476 0.00024 0.00000 0.00771 0.00825 -0.77650 D17 -3.08498 -0.00029 0.00000 -0.02493 -0.02458 -3.10956 D18 0.56196 0.00140 0.00000 0.10802 0.10707 0.66903 D19 1.99185 0.00077 0.00000 0.01042 0.01097 2.00282 D20 -0.30837 0.00024 0.00000 -0.02222 -0.02186 -0.33023 D21 -2.94462 0.00193 0.00000 0.11073 0.10978 -2.83484 D22 3.13797 0.00052 0.00000 -0.01036 -0.01009 3.12788 D23 -1.03013 -0.00098 0.00000 -0.05426 -0.05414 -1.08427 D24 1.43799 -0.00134 0.00000 -0.00645 -0.00616 1.43182 D25 -1.44069 0.00108 0.00000 0.01504 0.01508 -1.42561 D26 0.67440 -0.00042 0.00000 -0.02886 -0.02898 0.64542 D27 -3.14067 -0.00078 0.00000 0.01895 0.01900 -3.12167 D28 1.01475 0.00186 0.00000 0.05921 0.05914 1.07389 D29 3.12984 0.00036 0.00000 0.01531 0.01508 -3.13826 D30 -0.68523 0.00000 0.00000 0.06312 0.06306 -0.62217 D31 0.78126 0.00157 0.00000 -0.01612 -0.01638 0.76488 D32 -2.01777 0.00140 0.00000 0.00529 0.00506 -2.01271 D33 -0.57958 -0.00126 0.00000 -0.06800 -0.06772 -0.64730 D34 2.90457 -0.00142 0.00000 -0.04659 -0.04628 2.85830 D35 3.09824 0.00154 0.00000 0.00866 0.00837 3.10661 D36 0.29921 0.00137 0.00000 0.03006 0.02981 0.32903 D37 -0.79124 0.00077 0.00000 0.00847 0.00874 -0.78250 D38 0.55524 0.00158 0.00000 0.11753 0.11674 0.67198 D39 -3.11957 0.00069 0.00000 0.01391 0.01415 -3.10543 D40 2.00677 0.00086 0.00000 -0.01216 -0.01184 1.99493 D41 -2.92993 0.00166 0.00000 0.09690 0.09615 -2.83378 D42 -0.32156 0.00078 0.00000 -0.00672 -0.00643 -0.32799 Item Value Threshold Converged? Maximum Force 0.003136 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.166993 0.001800 NO RMS Displacement 0.038385 0.001200 NO Predicted change in Energy=-1.186700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523219 -0.117761 0.438163 2 6 0 -1.148092 0.468708 -0.758405 3 6 0 -0.176586 -0.127599 -1.556296 4 6 0 0.203126 0.131266 1.576985 5 6 0 1.146253 -0.471839 0.759142 6 6 0 1.497810 0.117093 -0.450808 7 1 0 -2.241779 0.378518 1.066523 8 1 0 -1.347189 1.516737 -0.897279 9 1 0 1.338349 -1.522001 0.890735 10 1 0 1.578561 1.188039 -0.483832 11 1 0 2.205896 -0.379142 -1.090315 12 1 0 -1.597491 -1.189444 0.470981 13 1 0 0.121444 0.360043 -2.467358 14 1 0 -0.171870 -1.199386 -1.630908 15 1 0 0.193345 1.204093 1.639475 16 1 0 -0.078526 -0.357392 2.493406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384356 0.000000 3 C 2.406530 1.391415 0.000000 4 C 2.083074 2.719136 3.166803 0.000000 5 C 2.711914 2.907163 2.688802 1.386395 0.000000 6 C 3.157854 2.686828 2.021281 2.405899 1.390832 7 H 1.075852 2.129471 3.376441 2.509834 3.506616 8 H 2.118012 1.075775 2.123312 3.231871 3.593802 9 H 3.219516 3.586778 3.198023 2.119661 1.075666 10 H 3.489445 2.833278 2.441644 2.693614 2.118271 11 H 4.038671 3.475378 2.440622 3.374328 2.133524 12 H 1.074755 2.112538 2.693759 2.491936 2.850635 13 H 3.372724 2.131678 1.075477 4.051632 3.486052 14 H 2.697613 2.120568 1.074392 3.493113 2.824732 15 H 2.477305 2.844305 3.481839 1.074690 2.119380 16 H 2.523605 3.521461 4.057401 1.076077 2.126230 6 7 8 9 10 6 C 0.000000 7 H 4.044152 0.000000 8 H 3.201930 2.439744 0.000000 9 H 2.124099 4.057116 4.432047 0.000000 10 H 1.074494 4.201657 2.973044 3.048189 0.000000 11 H 1.075456 5.000781 4.031877 2.446083 1.793719 12 H 3.483909 1.796742 3.042729 2.984283 4.080613 13 H 2.453544 4.251292 2.441306 4.037294 2.596756 14 H 2.431786 3.748392 3.049083 2.956946 3.174837 15 H 2.693043 2.634327 2.984311 3.050121 2.535254 16 H 3.373184 2.693923 4.076593 2.435652 3.741422 11 12 13 14 15 11 H 0.000000 12 H 4.190464 0.000000 13 H 2.605299 3.740252 0.000000 14 H 2.572706 2.539770 1.793740 0.000000 15 H 3.742826 3.209594 4.193288 4.074985 0.000000 16 H 4.249954 2.662661 5.016361 4.210420 1.800375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976070 1.227908 -0.253978 2 6 0 1.424198 0.036773 0.290834 3 6 0 1.011441 -1.178351 -0.246884 4 6 0 -1.043344 1.178540 0.254675 5 6 0 -1.422547 -0.036807 -0.294169 6 6 0 -0.947337 -1.225437 0.249655 7 1 0 1.266645 2.158507 0.201004 8 1 0 1.797386 0.045833 1.299764 9 1 0 -1.786177 -0.047861 -1.306448 10 1 0 -0.859002 -1.289173 1.318613 11 1 0 -1.223059 -2.159201 -0.207146 12 1 0 0.882488 1.287766 -1.322976 13 1 0 1.347740 -2.092001 0.210059 14 1 0 0.914570 -1.251786 -1.314377 15 1 0 -0.935339 1.244930 1.321860 16 1 0 -1.396138 2.087224 -0.201148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6008413 3.9326752 2.4416576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7824696467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997059 -0.001346 0.004771 0.076481 Ang= -8.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618095854 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006676334 0.001481369 -0.004773911 2 6 0.000445781 0.004161348 0.006584902 3 6 0.006091728 0.000746762 -0.000644983 4 6 0.007957564 -0.004003166 0.001842379 5 6 -0.007160909 -0.001874647 0.003025346 6 6 -0.001269578 -0.000814239 -0.007310708 7 1 0.000927541 0.001122433 0.000401307 8 1 0.000735263 0.000382948 0.000268764 9 1 -0.000229838 -0.000205157 -0.000144647 10 1 -0.003585577 0.000845265 -0.002485416 11 1 0.001167115 -0.000941362 0.000811497 12 1 0.005841049 -0.000409218 0.004601072 13 1 -0.000366528 0.000921186 -0.000459791 14 1 0.003119442 -0.000879745 0.002116894 15 1 -0.004949877 -0.000020207 -0.002878942 16 1 -0.002046843 -0.000513570 -0.000953762 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957564 RMS 0.003248484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007499840 RMS 0.002791582 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17162 -0.00080 0.00739 0.00832 0.01474 Eigenvalues --- 0.01580 0.01797 0.01913 0.02055 0.02072 Eigenvalues --- 0.02196 0.02437 0.02738 0.02898 0.03218 Eigenvalues --- 0.04018 0.06310 0.06460 0.06587 0.07015 Eigenvalues --- 0.07108 0.07349 0.08037 0.09302 0.12077 Eigenvalues --- 0.13853 0.14179 0.23020 0.35800 0.37786 Eigenvalues --- 0.38249 0.38305 0.38450 0.38626 0.38713 Eigenvalues --- 0.38753 0.38772 0.38797 0.38833 0.39513 Eigenvalues --- 0.45297 0.523711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 A1 A25 R13 1 0.28685 -0.26431 0.26333 -0.25606 -0.19290 R1 R5 D37 D3 D1 1 0.18146 -0.17564 0.16818 0.16774 0.16363 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03262 0.18146 -0.00976 -0.17162 2 R2 -0.65744 0.04586 -0.00347 -0.00080 3 R3 0.00173 -0.00098 0.00007 0.00739 4 R4 0.00143 -0.00443 -0.00048 0.00832 5 R5 -0.03146 -0.17564 -0.00043 0.01474 6 R6 0.00000 -0.00017 0.00027 0.01580 7 R7 0.65868 -0.01879 -0.00038 0.01797 8 R8 -0.00172 0.00036 0.00003 0.01913 9 R9 -0.00142 0.00185 0.00010 0.02055 10 R10 -0.03304 0.15893 0.00010 0.02072 11 R11 -0.00142 -0.00407 0.00033 0.02196 12 R12 -0.00172 0.00019 -0.00021 0.02437 13 R13 0.03161 -0.19290 0.00149 0.02738 14 R14 0.00000 -0.00021 -0.00068 0.02898 15 R15 0.00144 0.00215 -0.00013 0.03218 16 R16 0.00173 0.00009 0.00210 0.04018 17 A1 0.07446 0.26333 -0.00233 0.06310 18 A2 -0.00231 -0.12519 -0.00383 0.06460 19 A3 -0.01690 0.00057 -0.00028 0.06587 20 A4 -0.01839 -0.07065 -0.00058 0.07015 21 A5 0.01107 -0.00050 -0.00089 0.07108 22 A6 -0.01581 0.02157 -0.00158 0.07349 23 A7 -0.00061 -0.00523 -0.00412 0.08037 24 A8 0.00880 -0.04287 -0.01259 0.09302 25 A9 -0.00811 0.04989 0.00189 0.12077 26 A10 -0.07386 -0.26431 0.00065 0.13853 27 A11 0.00208 0.12804 0.00042 0.14179 28 A12 0.01723 0.00933 0.01563 0.23020 29 A13 0.01829 0.06973 -0.00360 0.35800 30 A14 -0.01123 -0.02672 -0.00157 0.37786 31 A15 0.01635 -0.00786 -0.00017 0.38249 32 A16 -0.07390 0.28685 -0.00017 0.38305 33 A17 -0.01052 0.00484 -0.00107 0.38450 34 A18 0.01765 -0.08856 0.00035 0.38626 35 A19 0.01585 0.00265 -0.00019 0.38713 36 A20 0.00302 -0.12920 -0.00010 0.38753 37 A21 0.01555 0.02173 -0.00169 0.38772 38 A22 0.00032 -0.01434 -0.00149 0.38797 39 A23 -0.00865 -0.03160 0.00239 0.38833 40 A24 0.00834 0.04387 0.00258 0.39513 41 A25 0.07468 -0.25606 0.00936 0.45297 42 A26 0.01142 -0.04712 -0.00096 0.52371 43 A27 -0.01893 0.08186 0.000001000.00000 44 A28 -0.01729 0.01054 0.000001000.00000 45 A29 -0.00199 0.12733 0.000001000.00000 46 A30 -0.01633 -0.00542 0.000001000.00000 47 D1 0.06292 0.16363 0.000001000.00000 48 D2 0.06429 0.14795 0.000001000.00000 49 D3 0.05483 0.16774 0.000001000.00000 50 D4 0.05620 0.15207 0.000001000.00000 51 D5 -0.01001 0.00149 0.000001000.00000 52 D6 -0.00864 -0.01418 0.000001000.00000 53 D7 0.00162 0.09239 0.000001000.00000 54 D8 0.03904 0.01668 0.000001000.00000 55 D9 0.08795 -0.01768 0.000001000.00000 56 D10 -0.08664 -0.03149 0.000001000.00000 57 D11 -0.04922 -0.10719 0.000001000.00000 58 D12 -0.00032 -0.14155 0.000001000.00000 59 D13 -0.03757 0.05097 0.000001000.00000 60 D14 -0.00015 -0.02474 0.000001000.00000 61 D15 0.04875 -0.05909 0.000001000.00000 62 D16 0.06140 0.13536 0.000001000.00000 63 D17 0.05422 0.14191 0.000001000.00000 64 D18 -0.01045 -0.06847 0.000001000.00000 65 D19 0.06348 0.13212 0.000001000.00000 66 D20 0.05629 0.13868 0.000001000.00000 67 D21 -0.00838 -0.07171 0.000001000.00000 68 D22 -0.00161 0.11696 0.000001000.00000 69 D23 0.03829 0.06257 0.000001000.00000 70 D24 0.08717 -0.04319 0.000001000.00000 71 D25 -0.08846 -0.00059 0.000001000.00000 72 D26 -0.04856 -0.05498 0.000001000.00000 73 D27 0.00032 -0.16074 0.000001000.00000 74 D28 -0.03960 0.05084 0.000001000.00000 75 D29 0.00030 -0.00354 0.000001000.00000 76 D30 0.04918 -0.10930 0.000001000.00000 77 D31 -0.06299 0.14625 0.000001000.00000 78 D32 -0.06475 0.14341 0.000001000.00000 79 D33 0.01074 -0.04431 0.000001000.00000 80 D34 0.00898 -0.04715 0.000001000.00000 81 D35 -0.05399 0.12888 0.000001000.00000 82 D36 -0.05575 0.12604 0.000001000.00000 83 D37 -0.06195 0.16818 0.000001000.00000 84 D38 0.00978 -0.05548 0.000001000.00000 85 D39 -0.05500 0.16115 0.000001000.00000 86 D40 -0.06368 0.15552 0.000001000.00000 87 D41 0.00805 -0.06813 0.000001000.00000 88 D42 -0.05673 0.14849 0.000001000.00000 RFO step: Lambda0=5.533693730D-04 Lambda=-6.00850991D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.07387549 RMS(Int)= 0.00330379 Iteration 2 RMS(Cart)= 0.00284817 RMS(Int)= 0.00102155 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00102152 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61605 0.00037 0.00000 0.01981 0.01865 2.63470 R2 5.96748 -0.00532 0.00000 -0.15155 -0.15033 5.81715 R3 2.03307 0.00013 0.00000 0.00443 0.00443 2.03749 R4 2.03099 0.00014 0.00000 0.00015 0.00015 2.03115 R5 2.62939 0.00722 0.00000 0.00614 0.00497 2.63436 R6 2.03292 0.00020 0.00000 0.00064 0.00064 2.03356 R7 5.98439 -0.00641 0.00000 -0.20176 -0.20087 5.78353 R8 2.03236 0.00071 0.00000 0.00448 0.00448 2.03683 R9 2.03031 0.00074 0.00000 0.00383 0.00383 2.03413 R10 2.61991 -0.00165 0.00000 0.01088 0.00969 2.62959 R11 2.03087 -0.00014 0.00000 0.00016 0.00016 2.03103 R12 2.03349 -0.00004 0.00000 0.00264 0.00264 2.03613 R13 2.62829 0.00750 0.00000 0.00975 0.00860 2.63689 R14 2.03271 0.00014 0.00000 0.00069 0.00069 2.03340 R15 2.03050 0.00065 0.00000 0.00305 0.00305 2.03355 R16 2.03232 0.00072 0.00000 0.00391 0.00391 2.03623 A1 1.00739 -0.00659 0.00000 0.01222 0.01086 1.01825 A2 2.08334 0.00305 0.00000 -0.02766 -0.02694 2.05640 A3 2.05731 0.00166 0.00000 0.03344 0.03338 2.09070 A4 2.44818 0.00259 0.00000 -0.00229 -0.00199 2.44619 A5 1.72022 -0.00213 0.00000 0.01591 0.01597 1.73619 A6 1.97793 -0.00037 0.00000 -0.01173 -0.01192 1.96601 A7 2.09820 0.00427 0.00000 0.00351 0.00134 2.09955 A8 2.06479 -0.00188 0.00000 -0.00687 -0.00597 2.05881 A9 2.06315 -0.00270 0.00000 0.00275 0.00377 2.06692 A10 1.02549 -0.00128 0.00000 -0.01243 -0.01143 1.01406 A11 2.07709 -0.00017 0.00000 -0.01371 -0.01146 2.06563 A12 2.06055 0.00128 0.00000 -0.01243 -0.01340 2.04716 A13 2.44630 0.00129 0.00000 0.09968 0.09879 2.54509 A14 1.72109 -0.00170 0.00000 -0.00783 -0.00982 1.71128 A15 1.97390 0.00036 0.00000 -0.03361 -0.03795 1.93595 A16 1.00314 -0.00630 0.00000 0.02475 0.02350 1.02665 A17 1.70928 -0.00194 0.00000 -0.01268 -0.01264 1.69664 A18 2.45611 0.00238 0.00000 0.03696 0.03764 2.49375 A19 2.06548 0.00062 0.00000 0.00259 0.00248 2.06796 A20 2.07475 0.00368 0.00000 -0.01380 -0.01366 2.06109 A21 1.98387 -0.00042 0.00000 -0.01473 -0.01530 1.96856 A22 2.09547 0.00469 0.00000 -0.00680 -0.00907 2.08641 A23 2.06465 -0.00205 0.00000 -0.00185 -0.00117 2.06348 A24 2.06540 -0.00294 0.00000 -0.00426 -0.00365 2.06176 A25 1.02604 -0.00163 0.00000 -0.01379 -0.01252 1.01352 A26 1.72609 -0.00178 0.00000 -0.00182 -0.00322 1.72287 A27 2.43867 0.00169 0.00000 0.07641 0.07533 2.51400 A28 2.05757 0.00155 0.00000 -0.00787 -0.00854 2.04903 A29 2.08099 -0.00019 0.00000 -0.01699 -0.01535 2.06564 A30 1.97375 0.00018 0.00000 -0.02319 -0.02629 1.94747 D1 0.76161 -0.00476 0.00000 -0.05958 -0.05997 0.70164 D2 -2.01738 -0.00323 0.00000 -0.05825 -0.05811 -2.07549 D3 3.09160 -0.00385 0.00000 -0.05085 -0.05141 3.04018 D4 0.31261 -0.00232 0.00000 -0.04952 -0.04955 0.26305 D5 -0.67385 0.00334 0.00000 -0.06468 -0.06484 -0.73869 D6 2.83034 0.00488 0.00000 -0.06334 -0.06298 2.76737 D7 3.13702 -0.00051 0.00000 0.05871 0.05881 -3.08735 D8 1.08964 -0.00363 0.00000 0.06499 0.06517 1.15482 D9 -1.40641 -0.00330 0.00000 -0.01515 -0.01612 -1.42253 D10 1.41827 0.00310 0.00000 0.08904 0.08958 1.50785 D11 -0.62911 -0.00002 0.00000 0.09532 0.09594 -0.53317 D12 -3.12516 0.00032 0.00000 0.01517 0.01465 -3.11051 D13 -1.09269 0.00388 0.00000 0.08656 0.08684 -1.00585 D14 -3.14007 0.00076 0.00000 0.09284 0.09320 -3.04686 D15 0.64707 0.00110 0.00000 0.01270 0.01191 0.65898 D16 -0.77650 0.00263 0.00000 0.11807 0.11870 -0.65780 D17 -3.10956 0.00130 0.00000 -0.00192 -0.00012 -3.10967 D18 0.66903 -0.00126 0.00000 0.10853 0.10797 0.77700 D19 2.00282 0.00126 0.00000 0.11478 0.11484 2.11766 D20 -0.33023 -0.00008 0.00000 -0.00521 -0.00397 -0.33421 D21 -2.83484 -0.00263 0.00000 0.10524 0.10411 -2.73072 D22 3.12788 0.00005 0.00000 0.05398 0.05452 -3.10078 D23 -1.08427 0.00325 0.00000 0.06065 0.06104 -1.02323 D24 1.43182 0.00238 0.00000 0.06634 0.06704 1.49886 D25 -1.42561 -0.00219 0.00000 -0.02417 -0.02521 -1.45082 D26 0.64542 0.00101 0.00000 -0.01750 -0.01869 0.62673 D27 -3.12167 0.00014 0.00000 -0.01181 -0.01269 -3.13436 D28 1.07389 -0.00268 0.00000 0.06206 0.06257 1.13646 D29 -3.13826 0.00052 0.00000 0.06872 0.06909 -3.06918 D30 -0.62217 -0.00035 0.00000 0.07441 0.07508 -0.54709 D31 0.76488 -0.00488 0.00000 -0.06054 -0.06100 0.70388 D32 -2.01271 -0.00334 0.00000 -0.02049 -0.02059 -2.03330 D33 -0.64730 0.00227 0.00000 -0.05756 -0.05748 -0.70478 D34 2.85830 0.00381 0.00000 -0.01751 -0.01707 2.84123 D35 3.10661 -0.00427 0.00000 -0.00779 -0.00851 3.09810 D36 0.32903 -0.00273 0.00000 0.03225 0.03190 0.36092 D37 -0.78250 0.00271 0.00000 0.12734 0.12741 -0.65509 D38 0.67198 -0.00165 0.00000 0.12191 0.12145 0.79342 D39 -3.10543 0.00098 0.00000 0.03426 0.03528 -3.07015 D40 1.99493 0.00136 0.00000 0.08777 0.08755 2.08248 D41 -2.83378 -0.00301 0.00000 0.08234 0.08159 -2.75219 D42 -0.32799 -0.00038 0.00000 -0.00531 -0.00458 -0.33257 Item Value Threshold Converged? Maximum Force 0.007500 0.000450 NO RMS Force 0.002792 0.000300 NO Maximum Displacement 0.277097 0.001800 NO RMS Displacement 0.073693 0.001200 NO Predicted change in Energy=-3.173224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444933 -0.065494 0.496073 2 6 0 -1.120447 0.473375 -0.748192 3 6 0 -0.129504 -0.114976 -1.532557 4 6 0 0.113652 0.066410 1.512882 5 6 0 1.133358 -0.480727 0.740112 6 6 0 1.470310 0.114940 -0.475919 7 1 0 -2.147634 0.474197 1.110441 8 1 0 -1.380253 1.500541 -0.936472 9 1 0 1.377800 -1.519061 0.881364 10 1 0 1.570926 1.186218 -0.491556 11 1 0 2.216019 -0.362193 -1.090187 12 1 0 -1.527367 -1.130932 0.611480 13 1 0 0.116985 0.344806 -2.475740 14 1 0 -0.140721 -1.187841 -1.619224 15 1 0 0.046712 1.136320 1.590065 16 1 0 -0.154870 -0.435650 2.427640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394225 0.000000 3 C 2.418293 1.394042 0.000000 4 C 1.865606 2.607887 3.060510 0.000000 5 C 2.622891 2.864436 2.625570 1.391522 0.000000 6 C 3.078305 2.629568 1.930996 2.407946 1.395381 7 H 1.078195 2.123589 3.377190 2.332737 3.437140 8 H 2.123401 1.076112 2.128282 3.207462 3.613114 9 H 3.198301 3.586989 3.173395 2.123818 1.076030 10 H 3.411393 2.795979 2.380809 2.719447 2.118297 11 H 4.000852 3.456463 2.399642 3.373369 2.129836 12 H 1.074836 2.141983 2.753739 2.222408 2.742037 13 H 3.382249 2.128894 1.077846 3.998327 3.472208 14 H 2.726740 2.116175 1.076418 3.383480 2.773041 15 H 2.205941 2.696145 3.368614 1.074777 2.125573 16 H 2.352069 3.441594 3.973239 1.077474 2.123514 6 7 8 9 10 6 C 0.000000 7 H 3.966752 0.000000 8 H 3.202765 2.414976 0.000000 9 H 2.126202 4.056383 4.475419 0.000000 10 H 1.076107 4.111090 3.001034 3.039859 0.000000 11 H 1.077526 4.958203 4.052971 2.434742 1.781034 12 H 3.423550 1.791685 3.056541 2.943378 4.023095 13 H 2.425616 4.243341 2.438604 4.041511 2.599790 14 H 2.366390 3.773744 3.038089 2.944241 3.136483 15 H 2.708900 2.341709 2.924427 3.053702 2.580478 16 H 3.372686 2.556157 4.070337 2.431836 3.759060 11 12 13 14 15 11 H 0.000000 12 H 4.183248 0.000000 13 H 2.612575 3.796396 0.000000 14 H 2.552605 2.627178 1.774553 0.000000 15 H 3.759679 2.928443 4.142729 3.966911 0.000000 16 H 4.242831 2.380252 4.972540 4.116199 1.792555 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 1.346710 0.693970 -0.225310 2 6 0 1.266879 -0.619546 0.235305 3 6 0 0.302037 -1.486461 -0.275472 4 6 0 -0.286785 1.474990 0.224341 5 6 0 -1.274871 0.612529 -0.240609 6 6 0 -1.361630 -0.679022 0.280406 7 1 0 2.042650 1.357078 0.263014 8 1 0 1.704070 -0.846147 1.192140 9 1 0 -1.692889 0.795610 -1.215074 10 1 0 -1.292305 -0.787752 1.348759 11 1 0 -2.090038 -1.352567 -0.140095 12 1 0 1.248067 0.898326 -1.275920 13 1 0 0.248963 -2.486018 0.124304 14 1 0 0.157569 -1.490919 -1.342142 15 1 0 -0.064995 1.481009 1.275967 16 1 0 -0.215133 2.452625 -0.222924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6285823 4.2609801 2.5398811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.2856512325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971444 -0.005174 -0.017463 0.236568 Ang= -27.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724595. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613654821 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0011 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 -0.010020961 -0.011669142 -0.000169833 2 6 -0.000434993 0.004294933 -0.002602068 3 6 -0.010587472 -0.004885969 -0.009047963 4 6 0.006032643 0.014836690 0.011763818 5 6 0.000967613 -0.005700318 -0.005859855 6 6 0.011612014 0.002108738 0.004509371 7 1 -0.001457924 -0.001191605 -0.001731056 8 1 0.002628020 0.000721023 0.001334339 9 1 -0.000942267 -0.000280146 -0.000341967 10 1 -0.005684351 0.000430637 -0.003226529 11 1 -0.000514910 -0.001811381 0.000312445 12 1 -0.005278768 -0.000880863 -0.005681488 13 1 0.001450217 0.003214721 0.001821618 14 1 0.004822767 -0.000450262 0.004143498 15 1 0.007676921 0.001037693 0.005030677 16 1 -0.000268548 0.000225253 -0.000255007 ------------------------------------------------------------------- Cartesian Forces: Max 0.014836690 RMS 0.005339223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011866425 RMS 0.004441425 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16816 0.00574 0.00772 0.01126 0.01478 Eigenvalues --- 0.01588 0.01850 0.01914 0.02044 0.02072 Eigenvalues --- 0.02293 0.02469 0.02861 0.03188 0.03620 Eigenvalues --- 0.04156 0.06339 0.06569 0.06907 0.07008 Eigenvalues --- 0.07102 0.07378 0.08330 0.10535 0.11924 Eigenvalues --- 0.13833 0.14059 0.25692 0.36467 0.37779 Eigenvalues --- 0.38248 0.38304 0.38481 0.38625 0.38713 Eigenvalues --- 0.38756 0.38777 0.38796 0.38968 0.39505 Eigenvalues --- 0.45893 0.523711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A1 A10 A25 R13 1 0.28918 0.26771 -0.25441 -0.24806 -0.19350 R1 D3 R5 D1 D27 1 0.18159 0.17798 -0.17582 0.17324 -0.16340 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03008 0.18159 -0.01443 -0.16816 2 R2 -0.66227 0.07551 -0.00308 0.00574 3 R3 0.00173 -0.00191 -0.00106 0.00772 4 R4 0.00143 -0.00426 0.00479 0.01126 5 R5 -0.03360 -0.17582 0.00088 0.01478 6 R6 0.00000 -0.00041 -0.00069 0.01588 7 R7 0.65992 0.01708 -0.00224 0.01850 8 R8 -0.00173 -0.00022 -0.00067 0.01914 9 R9 -0.00144 0.00116 0.00033 0.02044 10 R10 -0.03079 0.16102 0.00082 0.02072 11 R11 -0.00145 -0.00381 0.00296 0.02293 12 R12 -0.00174 -0.00029 0.00200 0.02469 13 R13 0.03331 -0.19350 -0.00049 0.02861 14 R14 0.00000 -0.00039 -0.00006 0.03188 15 R15 0.00143 0.00158 -0.01094 0.03620 16 R16 0.00172 -0.00035 -0.00738 0.04156 17 A1 0.07201 0.26771 -0.00129 0.06339 18 A2 -0.00156 -0.12446 -0.00019 0.06569 19 A3 -0.01739 -0.00913 0.00784 0.06907 20 A4 -0.01246 -0.06387 -0.00096 0.07008 21 A5 0.00662 -0.01041 0.00028 0.07102 22 A6 -0.01619 0.02490 0.00322 0.07378 23 A7 0.00112 -0.00505 0.00807 0.08330 24 A8 0.00992 -0.03939 0.01222 0.10535 25 A9 -0.01137 0.04726 -0.00054 0.11924 26 A10 -0.07135 -0.25441 0.00005 0.13833 27 A11 0.00879 0.14552 -0.00101 0.14059 28 A12 0.01846 0.01535 -0.02313 0.25692 29 A13 0.01200 0.03533 0.01413 0.36467 30 A14 -0.00949 -0.02342 0.00335 0.37779 31 A15 0.01544 0.00477 0.00032 0.38248 32 A16 -0.07159 0.28918 -0.00087 0.38304 33 A17 -0.00789 0.00531 0.00322 0.38481 34 A18 0.01295 -0.08943 -0.00003 0.38625 35 A19 0.01550 -0.00138 -0.00039 0.38713 36 A20 0.00533 -0.13742 -0.00087 0.38756 37 A21 0.01609 0.02370 0.00150 0.38777 38 A22 -0.00193 -0.01006 0.00062 0.38796 39 A23 -0.01097 -0.03012 0.00679 0.38968 40 A24 0.01283 0.04135 -0.00630 0.39505 41 A25 0.07183 -0.24806 -0.01233 0.45893 42 A26 0.01003 -0.04445 0.00332 0.52371 43 A27 -0.01282 0.05434 0.000001000.00000 44 A28 -0.01869 0.01632 0.000001000.00000 45 A29 -0.00661 0.14152 0.000001000.00000 46 A30 -0.01593 0.00444 0.000001000.00000 47 D1 0.05446 0.17324 0.000001000.00000 48 D2 0.05779 0.15500 0.000001000.00000 49 D3 0.05022 0.17798 0.000001000.00000 50 D4 0.05355 0.15973 0.000001000.00000 51 D5 -0.01398 0.00468 0.000001000.00000 52 D6 -0.01065 -0.01356 0.000001000.00000 53 D7 -0.00269 0.08931 0.000001000.00000 54 D8 0.03613 0.00640 0.000001000.00000 55 D9 0.08718 -0.01551 0.000001000.00000 56 D10 -0.08779 -0.04171 0.000001000.00000 57 D11 -0.04897 -0.12461 0.000001000.00000 58 D12 0.00208 -0.14653 0.000001000.00000 59 D13 -0.03846 0.04361 0.000001000.00000 60 D14 0.00036 -0.03930 0.000001000.00000 61 D15 0.05141 -0.06121 0.000001000.00000 62 D16 0.05786 0.10564 0.000001000.00000 63 D17 0.05319 0.13481 0.000001000.00000 64 D18 -0.01084 -0.09027 0.000001000.00000 65 D19 0.05889 0.10615 0.000001000.00000 66 D20 0.05422 0.13532 0.000001000.00000 67 D21 -0.00981 -0.08976 0.000001000.00000 68 D22 0.00297 0.11795 0.000001000.00000 69 D23 0.03992 0.05773 0.000001000.00000 70 D24 0.09005 -0.05156 0.000001000.00000 71 D25 -0.08874 0.00611 0.000001000.00000 72 D26 -0.05179 -0.05412 0.000001000.00000 73 D27 -0.00166 -0.16340 0.000001000.00000 74 D28 -0.03642 0.04401 0.000001000.00000 75 D29 0.00053 -0.01622 0.000001000.00000 76 D30 0.05065 -0.12550 0.000001000.00000 77 D31 -0.05626 0.15518 0.000001000.00000 78 D32 -0.05903 0.14247 0.000001000.00000 79 D33 0.01161 -0.04052 0.000001000.00000 80 D34 0.00884 -0.05323 0.000001000.00000 81 D35 -0.05217 0.13143 0.000001000.00000 82 D36 -0.05494 0.11873 0.000001000.00000 83 D37 -0.05681 0.13844 0.000001000.00000 84 D38 0.01238 -0.08015 0.000001000.00000 85 D39 -0.05181 0.14851 0.000001000.00000 86 D40 -0.05950 0.13476 0.000001000.00000 87 D41 0.00970 -0.08383 0.000001000.00000 88 D42 -0.05449 0.14484 0.000001000.00000 RFO step: Lambda0=1.228528029D-03 Lambda=-1.17579073D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04624234 RMS(Int)= 0.00168167 Iteration 2 RMS(Cart)= 0.00145790 RMS(Int)= 0.00078423 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00078423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 -0.00157 0.00000 -0.00082 -0.00136 2.63335 R2 5.81715 0.01187 0.00000 0.13111 0.13166 5.94882 R3 2.03749 -0.00063 0.00000 -0.00327 -0.00327 2.03422 R4 2.03115 0.00067 0.00000 -0.00033 -0.00033 2.03082 R5 2.63436 -0.00458 0.00000 -0.00957 -0.01018 2.62418 R6 2.03356 -0.00018 0.00000 -0.00046 -0.00046 2.03310 R7 5.78353 0.01180 0.00000 0.12487 0.12534 5.90886 R8 2.03683 0.00011 0.00000 -0.00231 -0.00231 2.03452 R9 2.03413 0.00006 0.00000 -0.00302 -0.00302 2.03111 R10 2.62959 0.00191 0.00000 0.00093 0.00032 2.62992 R11 2.03103 0.00092 0.00000 -0.00022 -0.00022 2.03081 R12 2.03613 -0.00025 0.00000 -0.00221 -0.00221 2.03392 R13 2.63689 -0.00412 0.00000 -0.01183 -0.01237 2.62452 R14 2.03340 0.00001 0.00000 -0.00027 -0.00027 2.03313 R15 2.03355 -0.00006 0.00000 -0.00261 -0.00261 2.03094 R16 2.03623 0.00027 0.00000 -0.00184 -0.00184 2.03439 A1 1.01825 -0.00219 0.00000 -0.00649 -0.00724 1.01101 A2 2.05640 0.00048 0.00000 0.01164 0.01199 2.06839 A3 2.09070 -0.00103 0.00000 -0.01191 -0.01211 2.07858 A4 2.44619 0.00087 0.00000 0.00773 0.00787 2.45406 A5 1.73619 0.00238 0.00000 -0.02445 -0.02435 1.71183 A6 1.96601 -0.00106 0.00000 0.01236 0.01221 1.97822 A7 2.09955 -0.00562 0.00000 0.00577 0.00463 2.10418 A8 2.05881 0.00481 0.00000 0.00160 0.00203 2.06084 A9 2.06692 0.00145 0.00000 -0.00243 -0.00196 2.06497 A10 1.01406 0.01162 0.00000 -0.00676 -0.00626 1.00780 A11 2.06563 -0.00781 0.00000 0.00790 0.00759 2.07322 A12 2.04716 0.00026 0.00000 0.02436 0.02298 2.07014 A13 2.54509 -0.00816 0.00000 -0.07553 -0.07597 2.46912 A14 1.71128 -0.00002 0.00000 -0.01235 -0.01354 1.69774 A15 1.93595 0.00531 0.00000 0.04897 0.04494 1.98089 A16 1.02665 -0.00327 0.00000 -0.00680 -0.00728 1.01937 A17 1.69664 0.00432 0.00000 0.01051 0.01052 1.70716 A18 2.49375 -0.00071 0.00000 -0.03526 -0.03511 2.45864 A19 2.06796 -0.00048 0.00000 0.00269 0.00263 2.07059 A20 2.06109 0.00126 0.00000 0.00844 0.00869 2.06978 A21 1.96856 -0.00184 0.00000 0.01024 0.00973 1.97829 A22 2.08641 -0.00431 0.00000 0.01285 0.01174 2.09815 A23 2.06348 0.00446 0.00000 0.00077 0.00086 2.06433 A24 2.06176 0.00098 0.00000 0.00073 0.00089 2.06264 A25 1.01352 0.01100 0.00000 -0.00828 -0.00746 1.00606 A26 1.72287 0.00014 0.00000 -0.02526 -0.02613 1.69674 A27 2.51400 -0.00717 0.00000 -0.05140 -0.05183 2.46218 A28 2.04903 0.00023 0.00000 0.02526 0.02382 2.07285 A29 2.06564 -0.00689 0.00000 0.01089 0.01016 2.07580 A30 1.94747 0.00426 0.00000 0.03911 0.03565 1.98312 D1 0.70164 0.00177 0.00000 0.05396 0.05374 0.75537 D2 -2.07549 -0.00052 0.00000 0.03955 0.03957 -2.03592 D3 3.04018 0.00234 0.00000 0.05816 0.05788 3.09806 D4 0.26305 0.00005 0.00000 0.04375 0.04371 0.30677 D5 -0.73869 -0.00071 0.00000 0.08286 0.08280 -0.65589 D6 2.76737 -0.00300 0.00000 0.06845 0.06864 2.83600 D7 -3.08735 -0.00397 0.00000 -0.04227 -0.04245 -3.12980 D8 1.15482 -0.00255 0.00000 -0.08914 -0.08892 1.06589 D9 -1.42253 0.00195 0.00000 -0.00843 -0.00905 -1.43157 D10 1.50785 -0.00185 0.00000 -0.05020 -0.05007 1.45778 D11 -0.53317 -0.00044 0.00000 -0.09707 -0.09654 -0.62971 D12 -3.11051 0.00407 0.00000 -0.01636 -0.01667 -3.12718 D13 -1.00585 -0.00631 0.00000 -0.04039 -0.04037 -1.04621 D14 -3.04686 -0.00489 0.00000 -0.08726 -0.08684 -3.13370 D15 0.65898 -0.00039 0.00000 -0.00655 -0.00696 0.65202 D16 -0.65780 -0.01058 0.00000 -0.08854 -0.08818 -0.74598 D17 -3.10967 -0.00456 0.00000 0.00390 0.00522 -3.10446 D18 0.77700 -0.00375 0.00000 -0.12602 -0.12679 0.65021 D19 2.11766 -0.00760 0.00000 -0.07322 -0.07316 2.04451 D20 -0.33421 -0.00157 0.00000 0.01921 0.02024 -0.31397 D21 -2.73072 -0.00076 0.00000 -0.11070 -0.11177 -2.84249 D22 -3.10078 -0.00382 0.00000 -0.03110 -0.03118 -3.13196 D23 -1.02323 -0.00645 0.00000 -0.03316 -0.03326 -1.05650 D24 1.49886 -0.00220 0.00000 -0.05323 -0.05304 1.44582 D25 -1.45082 0.00245 0.00000 0.01221 0.01149 -1.43932 D26 0.62673 -0.00018 0.00000 0.01015 0.00941 0.63614 D27 -3.13436 0.00407 0.00000 -0.00992 -0.01037 3.13846 D28 1.13646 -0.00227 0.00000 -0.06890 -0.06844 1.06801 D29 -3.06918 -0.00490 0.00000 -0.07095 -0.07053 -3.13971 D30 -0.54709 -0.00065 0.00000 -0.09103 -0.09031 -0.63739 D31 0.70388 0.00274 0.00000 0.05154 0.05145 0.75533 D32 -2.03330 -0.00057 0.00000 0.01278 0.01285 -2.02045 D33 -0.70478 -0.00125 0.00000 0.04379 0.04393 -0.66084 D34 2.84123 -0.00455 0.00000 0.00503 0.00533 2.84656 D35 3.09810 0.00107 0.00000 0.00651 0.00616 3.10426 D36 0.36092 -0.00223 0.00000 -0.03225 -0.03244 0.32848 D37 -0.65509 -0.01136 0.00000 -0.08453 -0.08418 -0.73927 D38 0.79342 -0.00474 0.00000 -0.14034 -0.14103 0.65239 D39 -3.07015 -0.00638 0.00000 -0.01918 -0.01818 -3.08833 D40 2.08248 -0.00726 0.00000 -0.04581 -0.04563 2.03686 D41 -2.75219 -0.00064 0.00000 -0.10161 -0.10248 -2.85467 D42 -0.33257 -0.00228 0.00000 0.01955 0.02037 -0.31220 Item Value Threshold Converged? Maximum Force 0.011866 0.000450 NO RMS Force 0.004441 0.000300 NO Maximum Displacement 0.163539 0.001800 NO RMS Displacement 0.046267 0.001200 NO Predicted change in Energy=-6.475614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494503 -0.102635 0.466735 2 6 0 -1.133095 0.475849 -0.748421 3 6 0 -0.172406 -0.119057 -1.555593 4 6 0 0.162890 0.111533 1.544650 5 6 0 1.139801 -0.477454 0.747438 6 6 0 1.507670 0.110139 -0.456002 7 1 0 -2.212895 0.407512 1.085153 8 1 0 -1.348939 1.519387 -0.896532 9 1 0 1.349193 -1.523490 0.887073 10 1 0 1.555139 1.182198 -0.514903 11 1 0 2.229401 -0.388588 -1.079971 12 1 0 -1.555025 -1.173202 0.538330 13 1 0 0.110098 0.370346 -2.471994 14 1 0 -0.143624 -1.191782 -1.616158 15 1 0 0.133253 1.183446 1.615471 16 1 0 -0.126926 -0.384268 2.454933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393508 0.000000 3 C 2.416200 1.388655 0.000000 4 C 1.988648 2.659037 3.126835 0.000000 5 C 2.675601 2.883130 2.674749 1.391693 0.000000 6 C 3.147977 2.681957 2.020962 2.410610 1.388834 7 H 1.076465 2.128998 3.378521 2.437846 3.483932 8 H 2.123827 1.075870 2.122048 3.197975 3.589406 9 H 3.206574 3.582450 3.202235 2.124387 1.075887 10 H 3.451772 2.789276 2.400148 2.706740 2.126136 11 H 4.042466 3.487629 2.463237 3.377754 2.129447 12 H 1.074663 2.133805 2.721648 2.369484 2.791035 13 H 3.381506 2.127760 1.076622 4.025320 3.484795 14 H 2.711007 2.124386 1.074819 3.432679 2.782810 15 H 2.371327 2.773503 3.441742 1.074658 2.127254 16 H 2.429510 3.466072 4.019543 1.076303 2.128103 6 7 8 9 10 6 C 0.000000 7 H 4.038092 0.000000 8 H 3.215628 2.431000 0.000000 9 H 2.120779 4.056657 4.440749 0.000000 10 H 1.074725 4.166341 2.948390 3.054291 0.000000 11 H 1.076550 5.005549 4.059376 2.435575 1.800360 12 H 3.466376 1.797349 3.057995 2.945981 4.041080 13 H 2.466808 4.248643 2.435398 4.050346 2.564655 14 H 2.401611 3.759881 3.053045 2.933376 3.119990 15 H 2.707768 2.527394 2.935968 3.055581 2.561300 16 H 3.374890 2.618106 4.043456 2.436173 3.755408 11 12 13 14 15 11 H 0.000000 12 H 4.190035 0.000000 13 H 2.646726 3.770573 0.000000 14 H 2.562004 2.575697 1.799187 0.000000 15 H 3.759060 3.092621 4.167618 4.020174 0.000000 16 H 4.248275 2.516993 4.990014 4.150439 1.797253 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 1.079518 1.112390 -0.250187 2 6 0 1.407216 -0.137420 0.271784 3 6 0 0.850888 -1.292945 -0.260781 4 6 0 -0.836707 1.289069 0.251396 5 6 0 -1.410959 0.134707 -0.272524 6 6 0 -1.092984 -1.107864 0.260174 7 1 0 1.498244 1.988840 0.213796 8 1 0 1.816876 -0.179500 1.265717 9 1 0 -1.811432 0.172333 -1.270391 10 1 0 -0.950780 -1.194352 1.321932 11 1 0 -1.510408 -1.990912 -0.192533 12 1 0 0.943116 1.216179 -1.311094 13 1 0 1.097072 -2.240734 0.186662 14 1 0 0.696843 -1.347689 -1.323094 15 1 0 -0.686755 1.353290 1.313601 16 1 0 -1.074607 2.234935 -0.203761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941103 4.0503450 2.4750553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8957241211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984312 0.003113 0.010002 -0.176128 Ang= 20.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619226252 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001604498 -0.000713063 0.001413072 2 6 0.001429522 -0.000390598 -0.001552150 3 6 -0.005589254 -0.000119586 -0.002430549 4 6 -0.002387946 0.001777011 0.002930599 5 6 0.000240305 -0.000690716 -0.004137611 6 6 0.003224231 -0.000276577 0.003455114 7 1 -0.000024826 -0.000013903 -0.000000604 8 1 0.000781688 0.000169357 0.000402616 9 1 -0.000390746 -0.000037734 -0.000069833 10 1 -0.001376877 -0.000305755 -0.000854208 11 1 -0.000568360 -0.000058543 -0.000136776 12 1 0.000145257 -0.000060691 -0.000990003 13 1 0.000740978 0.000266212 0.000667220 14 1 0.001679171 0.000291256 0.001095341 15 1 0.000264202 0.000108550 -0.000130306 16 1 0.000228159 0.000054781 0.000338078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005589254 RMS 0.001546687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003358156 RMS 0.000741622 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19482 0.00675 0.00779 0.01363 0.01556 Eigenvalues --- 0.01797 0.01911 0.01935 0.02045 0.02093 Eigenvalues --- 0.02423 0.02531 0.02974 0.03220 0.04062 Eigenvalues --- 0.04642 0.06372 0.06557 0.06922 0.07104 Eigenvalues --- 0.07114 0.07475 0.09137 0.10862 0.12013 Eigenvalues --- 0.13870 0.14189 0.26471 0.36552 0.37822 Eigenvalues --- 0.38250 0.38306 0.38488 0.38626 0.38714 Eigenvalues --- 0.38757 0.38789 0.38812 0.39016 0.39648 Eigenvalues --- 0.46153 0.524121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A1 A10 A25 R13 1 0.27950 0.25702 -0.24911 -0.24720 -0.19797 R5 R1 D3 D1 R10 1 -0.18376 0.18160 0.18019 0.17160 0.17048 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03204 0.18160 0.00510 -0.19482 2 R2 -0.66046 0.07826 -0.00004 0.00675 3 R3 0.00172 -0.00131 -0.00004 0.00779 4 R4 0.00142 -0.00440 -0.00025 0.01363 5 R5 -0.03299 -0.18376 0.00030 0.01556 6 R6 0.00000 -0.00096 -0.00095 0.01797 7 R7 0.65801 -0.00685 0.00017 0.01911 8 R8 -0.00173 -0.00065 -0.00059 0.01935 9 R9 -0.00144 -0.00075 0.00053 0.02045 10 R10 -0.03201 0.17048 -0.00065 0.02093 11 R11 -0.00144 -0.00281 0.00097 0.02423 12 R12 -0.00173 0.00074 0.00036 0.02531 13 R13 0.03283 -0.19797 0.00118 0.02974 14 R14 0.00000 -0.00063 -0.00032 0.03220 15 R15 0.00142 -0.00052 -0.00177 0.04062 16 R16 0.00172 -0.00110 0.00037 0.04642 17 A1 0.07285 0.25702 0.00019 0.06372 18 A2 -0.00250 -0.13358 -0.00029 0.06557 19 A3 -0.01575 0.00465 0.00079 0.06922 20 A4 -0.01579 -0.06361 0.00001 0.07104 21 A5 0.00881 -0.00785 -0.00012 0.07114 22 A6 -0.01582 0.02845 -0.00026 0.07475 23 A7 0.00050 -0.00867 -0.00126 0.09137 24 A8 0.00832 -0.03649 0.00099 0.10862 25 A9 -0.00897 0.05179 0.00057 0.12013 26 A10 -0.07342 -0.24911 -0.00014 0.13870 27 A11 0.00379 0.12358 -0.00030 0.14189 28 A12 0.01509 0.01018 0.00069 0.26471 29 A13 0.01618 0.04475 0.00167 0.36552 30 A14 -0.00895 -0.03592 0.00033 0.37822 31 A15 0.01549 0.00761 0.00014 0.38250 32 A16 -0.07341 0.27950 -0.00011 0.38306 33 A17 -0.00951 0.01619 0.00037 0.38488 34 A18 0.01663 -0.09274 -0.00001 0.38626 35 A19 0.01560 0.00147 0.00010 0.38714 36 A20 0.00328 -0.12753 -0.00007 0.38757 37 A21 0.01593 0.01729 -0.00025 0.38789 38 A22 -0.00045 -0.01016 -0.00076 0.38812 39 A23 -0.00899 -0.02868 0.00082 0.39016 40 A24 0.00929 0.04310 -0.00109 0.39648 41 A25 0.07296 -0.24720 0.00008 0.46153 42 A26 0.00878 -0.05422 0.00213 0.52412 43 A27 -0.01619 0.05873 0.000001000.00000 44 A28 -0.01506 0.01044 0.000001000.00000 45 A29 -0.00274 0.12547 0.000001000.00000 46 A30 -0.01566 0.00763 0.000001000.00000 47 D1 0.05978 0.17160 0.000001000.00000 48 D2 0.06202 0.14029 0.000001000.00000 49 D3 0.05265 0.18019 0.000001000.00000 50 D4 0.05489 0.14888 0.000001000.00000 51 D5 -0.01196 0.01483 0.000001000.00000 52 D6 -0.00973 -0.01648 0.000001000.00000 53 D7 -0.00089 0.08391 0.000001000.00000 54 D8 0.03864 -0.01726 0.000001000.00000 55 D9 0.08748 -0.02420 0.000001000.00000 56 D10 -0.08802 -0.02179 0.000001000.00000 57 D11 -0.04849 -0.12296 0.000001000.00000 58 D12 0.00034 -0.12991 0.000001000.00000 59 D13 -0.03918 0.04568 0.000001000.00000 60 D14 0.00036 -0.05548 0.000001000.00000 61 D15 0.04919 -0.06243 0.000001000.00000 62 D16 0.06170 0.10752 0.000001000.00000 63 D17 0.05436 0.13262 0.000001000.00000 64 D18 -0.01041 -0.11444 0.000001000.00000 65 D19 0.06285 0.12155 0.000001000.00000 66 D20 0.05551 0.14666 0.000001000.00000 67 D21 -0.00925 -0.10040 0.000001000.00000 68 D22 0.00118 0.10929 0.000001000.00000 69 D23 0.03911 0.04974 0.000001000.00000 70 D24 0.08827 -0.04602 0.000001000.00000 71 D25 -0.08748 -0.00107 0.000001000.00000 72 D26 -0.04955 -0.06062 0.000001000.00000 73 D27 -0.00040 -0.15638 0.000001000.00000 74 D28 -0.03810 0.02166 0.000001000.00000 75 D29 -0.00017 -0.03789 0.000001000.00000 76 D30 0.04899 -0.13364 0.000001000.00000 77 D31 -0.06120 0.15660 0.000001000.00000 78 D32 -0.06263 0.13474 0.000001000.00000 79 D33 0.01021 -0.04533 0.000001000.00000 80 D34 0.00877 -0.06720 0.000001000.00000 81 D35 -0.05424 0.13281 0.000001000.00000 82 D36 -0.05567 0.11094 0.000001000.00000 83 D37 -0.06037 0.13843 0.000001000.00000 84 D38 0.01186 -0.10943 0.000001000.00000 85 D39 -0.05306 0.14908 0.000001000.00000 86 D40 -0.06269 0.14553 0.000001000.00000 87 D41 0.00954 -0.10232 0.000001000.00000 88 D42 -0.05538 0.15619 0.000001000.00000 RFO step: Lambda0=1.335186670D-04 Lambda=-3.50894199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01640114 RMS(Int)= 0.00015708 Iteration 2 RMS(Cart)= 0.00018410 RMS(Int)= 0.00006814 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 0.00079 0.00000 -0.00822 -0.00821 2.62514 R2 5.94882 -0.00093 0.00000 -0.03633 -0.03634 5.91248 R3 2.03422 0.00001 0.00000 -0.00036 -0.00036 2.03386 R4 2.03082 -0.00001 0.00000 -0.00052 -0.00052 2.03030 R5 2.62418 -0.00259 0.00000 0.00119 0.00124 2.62541 R6 2.03310 -0.00005 0.00000 -0.00010 -0.00010 2.03300 R7 5.90886 0.00092 0.00000 0.03161 0.03156 5.94042 R8 2.03452 -0.00025 0.00000 -0.00115 -0.00115 2.03337 R9 2.03111 -0.00031 0.00000 -0.00130 -0.00130 2.02981 R10 2.62992 0.00336 0.00000 -0.00130 -0.00126 2.62866 R11 2.03081 0.00009 0.00000 -0.00020 -0.00020 2.03061 R12 2.03392 0.00020 0.00000 0.00007 0.00007 2.03399 R13 2.62452 -0.00152 0.00000 0.00112 0.00114 2.62565 R14 2.03313 -0.00005 0.00000 0.00013 0.00013 2.03326 R15 2.03094 -0.00032 0.00000 -0.00092 -0.00092 2.03002 R16 2.03439 -0.00027 0.00000 -0.00105 -0.00105 2.03334 A1 1.01101 0.00128 0.00000 -0.00087 -0.00087 1.01014 A2 2.06839 -0.00092 0.00000 0.00234 0.00232 2.07071 A3 2.07858 -0.00017 0.00000 -0.00659 -0.00659 2.07200 A4 2.45406 -0.00051 0.00000 0.00171 0.00169 2.45575 A5 1.71183 -0.00020 0.00000 -0.00865 -0.00864 1.70319 A6 1.97822 0.00062 0.00000 0.00664 0.00664 1.98487 A7 2.10418 -0.00027 0.00000 -0.00585 -0.00576 2.09842 A8 2.06084 0.00008 0.00000 0.00436 0.00429 2.06513 A9 2.06497 0.00014 0.00000 -0.00062 -0.00066 2.06431 A10 1.00780 -0.00143 0.00000 0.00507 0.00519 1.01299 A11 2.07322 0.00091 0.00000 0.00284 0.00284 2.07605 A12 2.07014 0.00010 0.00000 0.00599 0.00596 2.07610 A13 2.46912 -0.00008 0.00000 -0.01047 -0.01055 2.45857 A14 1.69774 -0.00029 0.00000 -0.01025 -0.01040 1.68734 A15 1.98089 0.00014 0.00000 0.00598 0.00571 1.98660 A16 1.01937 0.00045 0.00000 -0.02606 -0.02593 0.99344 A17 1.70716 0.00026 0.00000 -0.00277 -0.00265 1.70451 A18 2.45864 -0.00037 0.00000 0.00290 0.00271 2.46135 A19 2.07059 0.00013 0.00000 0.00487 0.00459 2.07517 A20 2.06978 -0.00046 0.00000 0.00185 0.00186 2.07164 A21 1.97829 0.00011 0.00000 0.00685 0.00679 1.98509 A22 2.09815 0.00057 0.00000 0.01106 0.01102 2.10917 A23 2.06433 -0.00045 0.00000 -0.00470 -0.00473 2.05960 A24 2.06264 0.00007 0.00000 -0.00087 -0.00093 2.06171 A25 1.00606 -0.00158 0.00000 -0.00272 -0.00268 1.00337 A26 1.69674 -0.00006 0.00000 0.00250 0.00253 1.69927 A27 2.46218 -0.00001 0.00000 -0.00451 -0.00456 2.45762 A28 2.07285 -0.00021 0.00000 -0.00001 -0.00001 2.07284 A29 2.07580 0.00117 0.00000 0.00336 0.00334 2.07914 A30 1.98312 -0.00003 0.00000 -0.00029 -0.00029 1.98283 D1 0.75537 0.00064 0.00000 -0.00774 -0.00772 0.74765 D2 -2.03592 0.00075 0.00000 -0.00097 -0.00094 -2.03686 D3 3.09806 0.00055 0.00000 -0.00665 -0.00665 3.09142 D4 0.30677 0.00066 0.00000 0.00012 0.00014 0.30691 D5 -0.65589 -0.00005 0.00000 -0.00022 -0.00023 -0.65611 D6 2.83600 0.00006 0.00000 0.00655 0.00656 2.84256 D7 -3.12980 -0.00016 0.00000 -0.00512 -0.00516 -3.13496 D8 1.06589 -0.00028 0.00000 -0.00405 -0.00405 1.06184 D9 -1.43157 -0.00005 0.00000 -0.00054 -0.00054 -1.43211 D10 1.45778 -0.00035 0.00000 -0.00714 -0.00718 1.45060 D11 -0.62971 -0.00047 0.00000 -0.00608 -0.00607 -0.63578 D12 -3.12718 -0.00025 0.00000 -0.00257 -0.00256 -3.12974 D13 -1.04621 -0.00047 0.00000 -0.00729 -0.00732 -1.05353 D14 -3.13370 -0.00059 0.00000 -0.00623 -0.00621 -3.13992 D15 0.65202 -0.00037 0.00000 -0.00272 -0.00270 0.64931 D16 -0.74598 0.00033 0.00000 -0.00241 -0.00236 -0.74834 D17 -3.10446 0.00094 0.00000 0.01030 0.01036 -3.09410 D18 0.65021 -0.00109 0.00000 -0.01736 -0.01740 0.63281 D19 2.04451 0.00021 0.00000 -0.00823 -0.00817 2.03634 D20 -0.31397 0.00082 0.00000 0.00449 0.00455 -0.30943 D21 -2.84249 -0.00121 0.00000 -0.02317 -0.02321 -2.86570 D22 -3.13196 0.00005 0.00000 -0.01742 -0.01744 3.13379 D23 -1.05650 -0.00005 0.00000 -0.00514 -0.00505 -1.06154 D24 1.44582 0.00013 0.00000 0.01099 0.01101 1.45683 D25 -1.43932 -0.00009 0.00000 -0.00159 -0.00168 -1.44100 D26 0.63614 -0.00019 0.00000 0.01070 0.01071 0.64685 D27 3.13846 -0.00002 0.00000 0.02683 0.02677 -3.11795 D28 1.06801 -0.00056 0.00000 -0.03025 -0.03025 1.03776 D29 -3.13971 -0.00066 0.00000 -0.01796 -0.01786 3.12561 D30 -0.63739 -0.00048 0.00000 -0.00183 -0.00180 -0.63919 D31 0.75533 0.00106 0.00000 0.00979 0.00968 0.76501 D32 -2.02045 0.00051 0.00000 -0.00660 -0.00671 -2.02716 D33 -0.66084 0.00051 0.00000 0.03384 0.03385 -0.62699 D34 2.84656 -0.00005 0.00000 0.01745 0.01745 2.86402 D35 3.10426 0.00085 0.00000 0.00847 0.00855 3.11281 D36 0.32848 0.00030 0.00000 -0.00791 -0.00785 0.32063 D37 -0.73927 -0.00028 0.00000 -0.03100 -0.03112 -0.77039 D38 0.65239 -0.00127 0.00000 -0.02943 -0.02947 0.62292 D39 -3.08833 0.00037 0.00000 -0.02405 -0.02411 -3.11243 D40 2.03686 0.00016 0.00000 -0.01542 -0.01548 2.02137 D41 -2.85467 -0.00082 0.00000 -0.01385 -0.01383 -2.86850 D42 -0.31220 0.00082 0.00000 -0.00847 -0.00847 -0.32067 Item Value Threshold Converged? Maximum Force 0.003358 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.059564 0.001800 NO RMS Displacement 0.016414 0.001200 NO Predicted change in Energy=-1.106346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492183 -0.105989 0.458422 2 6 0 -1.132920 0.475113 -0.751137 3 6 0 -0.165538 -0.118518 -1.552358 4 6 0 0.171951 0.119699 1.563918 5 6 0 1.120988 -0.477780 0.740931 6 6 0 1.489958 0.108619 -0.463447 7 1 0 -2.210076 0.399759 1.080688 8 1 0 -1.347300 1.518850 -0.899582 9 1 0 1.317673 -1.527012 0.875509 10 1 0 1.538785 1.180085 -0.523173 11 1 0 2.206792 -0.391069 -1.091321 12 1 0 -1.544517 -1.177271 0.521079 13 1 0 0.128743 0.372115 -2.463665 14 1 0 -0.117385 -1.190436 -1.601624 15 1 0 0.142774 1.191844 1.629624 16 1 0 -0.107712 -0.378075 2.476344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389166 0.000000 3 C 2.409020 1.389310 0.000000 4 C 2.010572 2.681135 3.143537 0.000000 5 C 2.654563 2.866073 2.653939 1.391028 0.000000 6 C 3.128748 2.663939 1.994489 2.418155 1.389435 7 H 1.076275 2.126388 3.373674 2.446631 3.461431 8 H 2.122562 1.075817 2.122181 3.214744 3.573550 9 H 3.176249 3.558073 3.174635 2.120906 1.075957 10 H 3.435736 2.772537 2.377038 2.710830 2.126271 11 H 4.020621 3.466940 2.432034 3.384044 2.131581 12 H 1.074388 2.125633 2.705861 2.390796 2.764514 13 H 3.375585 2.129591 1.076012 4.035716 3.460680 14 H 2.703679 2.128073 1.074129 3.438142 2.743904 15 H 2.393569 2.794481 3.455013 1.074553 2.129395 16 H 2.462275 3.492221 4.037469 1.076342 2.128686 6 7 8 9 10 6 C 0.000000 7 H 4.019872 0.000000 8 H 3.198281 2.432738 0.000000 9 H 2.120796 4.024868 4.419311 0.000000 10 H 1.074239 4.151535 2.930177 3.055090 0.000000 11 H 1.075995 4.985154 4.039323 2.439123 1.799319 12 H 3.439599 1.800876 3.053889 2.905180 4.019246 13 H 2.433764 4.246561 2.437224 4.021234 2.531116 14 H 2.359352 3.755379 3.057087 2.882510 3.086312 15 H 2.714633 2.542564 2.953665 3.056347 2.565837 16 H 3.381094 2.640609 4.065929 2.431965 3.759776 11 12 13 14 15 11 H 0.000000 12 H 4.158157 0.000000 13 H 2.604624 3.756207 0.000000 14 H 2.510218 2.557880 1.801460 0.000000 15 H 3.764217 3.112640 4.174586 4.022922 0.000000 16 H 4.252686 2.554639 5.002238 4.158106 1.801200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859622 1.281085 -0.256408 2 6 0 1.408014 0.119347 0.272188 3 6 0 1.064023 -1.119248 -0.254817 4 6 0 -1.077753 1.123956 0.257681 5 6 0 -1.394699 -0.120455 -0.277057 6 6 0 -0.856254 -1.284033 0.258380 7 1 0 1.107320 2.223172 0.201286 8 1 0 1.816380 0.154361 1.266870 9 1 0 -1.781614 -0.155514 -1.280427 10 1 0 -0.702551 -1.341666 1.320003 11 1 0 -1.098809 -2.229760 -0.193873 12 1 0 0.706865 1.343194 -1.318066 13 1 0 1.466517 -2.008169 0.198637 14 1 0 0.901984 -1.207227 -1.313002 15 1 0 -0.940501 1.213114 1.319697 16 1 0 -1.493306 2.004583 -0.200930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904241 4.0796662 2.4871078 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2252912513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995791 0.001168 0.000405 -0.091644 Ang= 10.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619130642 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003670356 0.000581535 -0.000133004 2 6 -0.000610345 0.000877178 0.000870600 3 6 0.001006447 -0.000845938 -0.001402807 4 6 0.003193343 -0.001032265 -0.002250532 5 6 0.001815043 0.000122362 0.003635630 6 6 -0.000000766 0.001478627 0.000056529 7 1 -0.000348385 -0.000441961 0.000068254 8 1 0.000484090 0.000064165 0.000280162 9 1 -0.000031828 -0.000029234 -0.000067623 10 1 0.000270298 0.000229429 0.000268563 11 1 0.000210175 -0.000380773 0.000467394 12 1 0.000725748 0.000066978 0.000733220 13 1 -0.000490782 -0.000311370 -0.000471537 14 1 -0.001226696 -0.000131183 -0.000935009 15 1 -0.000402478 -0.000141794 -0.000519804 16 1 -0.000923507 -0.000105757 -0.000600036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670356 RMS 0.001131188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003788775 RMS 0.000866229 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19282 0.00045 0.00654 0.00820 0.01541 Eigenvalues --- 0.01592 0.01869 0.01916 0.02043 0.02113 Eigenvalues --- 0.02457 0.02617 0.03198 0.03559 0.04951 Eigenvalues --- 0.05334 0.06398 0.06854 0.06980 0.07108 Eigenvalues --- 0.07321 0.08326 0.09313 0.10635 0.12864 Eigenvalues --- 0.13916 0.14266 0.27892 0.36747 0.37826 Eigenvalues --- 0.38254 0.38311 0.38499 0.38628 0.38715 Eigenvalues --- 0.38763 0.38792 0.38892 0.39024 0.39681 Eigenvalues --- 0.46624 0.534911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A1 A25 A10 R13 1 0.26444 0.25492 -0.25453 -0.24271 -0.19727 R5 R1 R10 D3 D42 1 -0.18531 0.18200 0.17104 0.16981 0.16265 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03223 0.18200 0.00053 -0.19282 2 R2 -0.65821 0.06072 0.00106 0.00045 3 R3 0.00173 -0.00071 -0.00016 0.00654 4 R4 0.00144 -0.00445 0.00006 0.00820 5 R5 -0.03199 -0.18531 0.00051 0.01541 6 R6 0.00000 -0.00137 -0.00005 0.01592 7 R7 0.66000 -0.03817 0.00012 0.01869 8 R8 -0.00172 0.00003 -0.00004 0.01916 9 R9 -0.00142 -0.00094 -0.00017 0.02043 10 R10 -0.03321 0.17104 0.00020 0.02113 11 R11 -0.00142 -0.00209 0.00007 0.02457 12 R12 -0.00172 0.00133 -0.00030 0.02617 13 R13 0.03285 -0.19727 -0.00008 0.03198 14 R14 0.00000 -0.00054 -0.00074 0.03559 15 R15 0.00144 -0.00085 -0.00031 0.04951 16 R16 0.00173 -0.00050 0.00130 0.05334 17 A1 0.07292 0.25492 -0.00021 0.06398 18 A2 -0.00260 -0.14213 0.00048 0.06854 19 A3 -0.01523 0.00722 -0.00026 0.06980 20 A4 -0.01664 -0.05838 -0.00010 0.07108 21 A5 0.00951 -0.00261 -0.00058 0.07321 22 A6 -0.01583 0.02801 0.00255 0.08326 23 A7 -0.00020 -0.01673 0.00128 0.09313 24 A8 0.00889 -0.03109 -0.00062 0.10635 25 A9 -0.00857 0.05720 0.00255 0.12864 26 A10 -0.07242 -0.24271 -0.00077 0.13916 27 A11 0.00211 0.11805 0.00063 0.14266 28 A12 0.01440 0.01158 -0.00361 0.27892 29 A13 0.01657 0.05287 -0.00178 0.36747 30 A14 -0.00866 -0.05174 -0.00019 0.37826 31 A15 0.01592 0.01050 -0.00023 0.38254 32 A16 -0.07275 0.26444 0.00024 0.38311 33 A17 -0.00903 0.02579 -0.00035 0.38499 34 A18 0.01583 -0.08292 -0.00010 0.38628 35 A19 0.01458 0.00503 -0.00011 0.38715 36 A20 0.00330 -0.12869 -0.00012 0.38763 37 A21 0.01536 0.01280 -0.00012 0.38792 38 A22 -0.00001 -0.00734 0.00103 0.38892 39 A23 -0.00827 -0.02787 -0.00069 0.39024 40 A24 0.00835 0.04336 0.00077 0.39681 41 A25 0.07345 -0.25453 -0.00222 0.46624 42 A26 0.00894 -0.06026 -0.00464 0.53491 43 A27 -0.01679 0.06311 0.000001000.00000 44 A28 -0.01437 0.01531 0.000001000.00000 45 A29 -0.00309 0.12105 0.000001000.00000 46 A30 -0.01554 0.01162 0.000001000.00000 47 D1 0.06195 0.15198 0.000001000.00000 48 D2 0.06329 0.11116 0.000001000.00000 49 D3 0.05401 0.16981 0.000001000.00000 50 D4 0.05535 0.12899 0.000001000.00000 51 D5 -0.01026 -0.00783 0.000001000.00000 52 D6 -0.00892 -0.04865 0.000001000.00000 53 D7 0.00014 0.08865 0.000001000.00000 54 D8 0.03897 -0.02367 0.000001000.00000 55 D9 0.08776 -0.03486 0.000001000.00000 56 D10 -0.08750 0.00164 0.000001000.00000 57 D11 -0.04868 -0.11068 0.000001000.00000 58 D12 0.00011 -0.12187 0.000001000.00000 59 D13 -0.03875 0.04824 0.000001000.00000 60 D14 0.00008 -0.06408 0.000001000.00000 61 D15 0.04886 -0.07528 0.000001000.00000 62 D16 0.06056 0.12074 0.000001000.00000 63 D17 0.05336 0.13658 0.000001000.00000 64 D18 -0.01138 -0.12412 0.000001000.00000 65 D19 0.06272 0.14382 0.000001000.00000 66 D20 0.05553 0.15965 0.000001000.00000 67 D21 -0.00922 -0.10104 0.000001000.00000 68 D22 -0.00031 0.10464 0.000001000.00000 69 D23 0.03914 0.03635 0.000001000.00000 70 D24 0.08782 -0.03370 0.000001000.00000 71 D25 -0.08805 -0.00507 0.000001000.00000 72 D26 -0.04859 -0.07336 0.000001000.00000 73 D27 0.00008 -0.14341 0.000001000.00000 74 D28 -0.03963 0.00203 0.000001000.00000 75 D29 -0.00018 -0.06626 0.000001000.00000 76 D30 0.04850 -0.13631 0.000001000.00000 77 D31 -0.06148 0.16230 0.000001000.00000 78 D32 -0.06333 0.12766 0.000001000.00000 79 D33 0.01140 -0.04875 0.000001000.00000 80 D34 0.00956 -0.08338 0.000001000.00000 81 D35 -0.05298 0.14470 0.000001000.00000 82 D36 -0.05482 0.11007 0.000001000.00000 83 D37 -0.06180 0.13522 0.000001000.00000 84 D38 0.01046 -0.12939 0.000001000.00000 85 D39 -0.05436 0.14184 0.000001000.00000 86 D40 -0.06318 0.15603 0.000001000.00000 87 D41 0.00908 -0.10858 0.000001000.00000 88 D42 -0.05574 0.16265 0.000001000.00000 RFO step: Lambda0=1.440834639D-06 Lambda=-1.08659470D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.05055351 RMS(Int)= 0.00250940 Iteration 2 RMS(Cart)= 0.00256501 RMS(Int)= 0.00095340 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00095337 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62514 0.00036 0.00000 -0.01613 -0.01633 2.60881 R2 5.91248 0.00288 0.00000 0.03397 0.03492 5.94740 R3 2.03386 0.00006 0.00000 -0.00159 -0.00159 2.03228 R4 2.03030 -0.00006 0.00000 -0.00328 -0.00328 2.02701 R5 2.62541 0.00174 0.00000 0.01243 0.01185 2.63726 R6 2.03300 -0.00007 0.00000 -0.00063 -0.00063 2.03237 R7 5.94042 0.00136 0.00000 0.20715 0.20687 6.14730 R8 2.03337 0.00012 0.00000 -0.00305 -0.00305 2.03032 R9 2.02981 0.00012 0.00000 -0.00295 -0.00295 2.02686 R10 2.62866 -0.00379 0.00000 -0.03144 -0.03199 2.59667 R11 2.03061 -0.00016 0.00000 -0.00624 -0.00624 2.02437 R12 2.03399 -0.00022 0.00000 -0.00352 -0.00352 2.03047 R13 2.62565 -0.00100 0.00000 0.00283 0.00264 2.62830 R14 2.03326 0.00001 0.00000 -0.00145 -0.00145 2.03182 R15 2.03002 0.00023 0.00000 -0.00244 -0.00244 2.02757 R16 2.03334 0.00004 0.00000 -0.00146 -0.00146 2.03187 A1 1.01014 0.00087 0.00000 0.00642 0.00761 1.01775 A2 2.07071 -0.00036 0.00000 0.01643 0.01587 2.08658 A3 2.07200 0.00017 0.00000 0.00082 0.00000 2.07200 A4 2.45575 -0.00049 0.00000 -0.00684 -0.00754 2.44821 A5 1.70319 0.00007 0.00000 -0.05263 -0.05340 1.64979 A6 1.98487 0.00006 0.00000 0.02405 0.02269 2.00756 A7 2.09842 0.00029 0.00000 0.01726 0.01584 2.11426 A8 2.06513 -0.00021 0.00000 0.00268 0.00283 2.06796 A9 2.06431 0.00012 0.00000 -0.00474 -0.00463 2.05967 A10 1.01299 0.00026 0.00000 0.00703 0.00654 1.01953 A11 2.07605 -0.00011 0.00000 0.01542 0.01590 2.09195 A12 2.07610 -0.00014 0.00000 0.01932 0.01801 2.09410 A13 2.45857 -0.00001 0.00000 -0.02924 -0.02989 2.42868 A14 1.68734 0.00064 0.00000 -0.04432 -0.04498 1.64236 A15 1.98660 -0.00035 0.00000 0.02075 0.01687 2.00347 A16 0.99344 0.00257 0.00000 -0.00291 -0.00304 0.99040 A17 1.70451 -0.00092 0.00000 -0.09811 -0.09839 1.60611 A18 2.46135 -0.00074 0.00000 -0.01219 -0.01250 2.44884 A19 2.07517 -0.00003 0.00000 0.00796 0.00438 2.07956 A20 2.07164 -0.00133 0.00000 0.00063 -0.00013 2.07151 A21 1.98509 0.00094 0.00000 0.06740 0.06344 2.04853 A22 2.10917 -0.00202 0.00000 -0.01969 -0.02059 2.08858 A23 2.05960 0.00086 0.00000 0.01969 0.01919 2.07879 A24 2.06171 0.00094 0.00000 0.02153 0.02076 2.08247 A25 1.00337 0.00141 0.00000 0.03816 0.03752 1.04090 A26 1.69927 -0.00059 0.00000 -0.10526 -0.10483 1.59444 A27 2.45762 0.00018 0.00000 0.07245 0.07352 2.53113 A28 2.07284 0.00025 0.00000 -0.01028 -0.00926 2.06357 A29 2.07914 -0.00114 0.00000 -0.01653 -0.01825 2.06089 A30 1.98283 0.00038 0.00000 0.02814 0.02887 2.01170 D1 0.74765 0.00143 0.00000 0.05099 0.05101 0.79867 D2 -2.03686 0.00079 0.00000 0.00476 0.00473 -2.03212 D3 3.09142 0.00110 0.00000 0.03816 0.03814 3.12956 D4 0.30691 0.00046 0.00000 -0.00807 -0.00814 0.29877 D5 -0.65611 0.00088 0.00000 0.11858 0.11860 -0.53752 D6 2.84256 0.00024 0.00000 0.07235 0.07232 2.91488 D7 -3.13496 0.00061 0.00000 0.02697 0.02690 -3.10806 D8 1.06184 0.00022 0.00000 -0.02193 -0.02150 1.04034 D9 -1.43211 0.00026 0.00000 0.00885 0.00943 -1.42269 D10 1.45060 -0.00003 0.00000 -0.01078 -0.01107 1.43953 D11 -0.63578 -0.00042 0.00000 -0.05969 -0.05947 -0.69526 D12 -3.12974 -0.00038 0.00000 -0.02891 -0.02854 3.12491 D13 -1.05353 0.00060 0.00000 0.06063 0.06027 -0.99326 D14 -3.13992 0.00021 0.00000 0.01173 0.01186 -3.12806 D15 0.64931 0.00024 0.00000 0.04250 0.04279 0.69211 D16 -0.74834 -0.00078 0.00000 -0.03479 -0.03451 -0.78284 D17 -3.09410 -0.00085 0.00000 0.00398 0.00496 -3.08914 D18 0.63281 0.00037 0.00000 -0.10469 -0.10564 0.52717 D19 2.03634 -0.00020 0.00000 0.01291 0.01303 2.04937 D20 -0.30943 -0.00027 0.00000 0.05167 0.05250 -0.25693 D21 -2.86570 0.00095 0.00000 -0.05699 -0.05810 -2.92380 D22 3.13379 0.00023 0.00000 -0.00755 -0.00793 3.12586 D23 -1.06154 0.00026 0.00000 0.06875 0.06901 -0.99253 D24 1.45683 -0.00094 0.00000 -0.01157 -0.01076 1.44608 D25 -1.44100 0.00034 0.00000 0.03946 0.03799 -1.40301 D26 0.64685 0.00038 0.00000 0.11576 0.11493 0.76178 D27 -3.11795 -0.00083 0.00000 0.03543 0.03516 -3.08280 D28 1.03776 0.00087 0.00000 -0.05810 -0.05799 0.97977 D29 3.12561 0.00090 0.00000 0.01820 0.01895 -3.13862 D30 -0.63919 -0.00030 0.00000 -0.06213 -0.06082 -0.70001 D31 0.76501 -0.00012 0.00000 0.03162 0.03063 0.79564 D32 -2.02716 0.00039 0.00000 -0.04176 -0.04250 -2.06967 D33 -0.62699 -0.00061 0.00000 0.17435 0.17481 -0.45219 D34 2.86402 -0.00010 0.00000 0.10097 0.10167 2.96569 D35 3.11281 -0.00018 0.00000 0.01638 0.01526 3.12807 D36 0.32063 0.00033 0.00000 -0.05700 -0.05787 0.26276 D37 -0.77039 0.00090 0.00000 -0.04728 -0.04764 -0.81803 D38 0.62292 0.00086 0.00000 -0.15743 -0.15754 0.46538 D39 -3.11243 0.00006 0.00000 -0.14570 -0.14557 3.02519 D40 2.02137 0.00037 0.00000 0.02582 0.02532 2.04669 D41 -2.86850 0.00033 0.00000 -0.08434 -0.08458 -2.95308 D42 -0.32067 -0.00047 0.00000 -0.07260 -0.07261 -0.39328 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.189343 0.001800 NO RMS Displacement 0.051264 0.001200 NO Predicted change in Energy=-6.520573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531352 -0.078574 0.425750 2 6 0 -1.150202 0.493550 -0.771430 3 6 0 -0.215729 -0.126207 -1.602274 4 6 0 0.247199 0.102814 1.609473 5 6 0 1.135195 -0.515281 0.762377 6 6 0 1.491397 0.102544 -0.431705 7 1 0 -2.245269 0.426653 1.051551 8 1 0 -1.349136 1.539019 -0.926631 9 1 0 1.344837 -1.561215 0.896946 10 1 0 1.438589 1.172870 -0.484884 11 1 0 2.268020 -0.348495 -1.022909 12 1 0 -1.531828 -1.148001 0.508844 13 1 0 0.102240 0.360173 -2.505967 14 1 0 -0.136023 -1.195729 -1.615176 15 1 0 0.158757 1.170116 1.584425 16 1 0 -0.026662 -0.394305 2.521818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380523 0.000000 3 C 2.417853 1.395578 0.000000 4 C 2.144142 2.788208 3.253009 0.000000 5 C 2.722959 2.931441 2.750990 1.374100 0.000000 6 C 3.147229 2.691904 2.082508 2.390489 1.390834 7 H 1.075434 2.127653 3.386366 2.574596 3.521137 8 H 2.116305 1.075485 2.124637 3.323070 3.639340 9 H 3.269972 3.637411 3.277303 2.116955 1.075192 10 H 3.349018 2.691733 2.381791 2.636430 2.120746 11 H 4.075132 3.529380 2.560095 3.349154 2.120932 12 H 1.072650 2.116466 2.689423 2.437387 2.752749 13 H 3.384685 2.143600 1.074398 4.126026 3.537723 14 H 2.712998 2.143392 1.072566 3.497346 2.780604 15 H 2.399629 2.778699 3.460598 1.071252 2.114180 16 H 2.599476 3.591116 4.137119 1.074477 2.111915 6 7 8 9 10 6 C 0.000000 7 H 4.033333 0.000000 8 H 3.221342 2.440004 0.000000 9 H 2.134219 4.106627 4.493816 0.000000 10 H 1.072946 4.060577 2.846158 3.064876 0.000000 11 H 1.075221 5.027327 4.081151 2.451285 1.814381 12 H 3.404172 1.811923 3.051892 2.931991 3.898373 13 H 2.509719 4.262764 2.447544 4.100682 2.555598 14 H 2.394705 3.767290 3.069949 2.938925 3.060592 15 H 2.642048 2.572165 2.952157 3.056073 2.433109 16 H 3.357777 2.785296 4.168751 2.425470 3.693678 11 12 13 14 15 11 H 0.000000 12 H 4.174245 0.000000 13 H 2.718873 3.746178 0.000000 14 H 2.616869 2.542048 1.808621 0.000000 15 H 3.681489 3.064084 4.170192 3.990183 0.000000 16 H 4.222885 2.624051 5.085713 4.215324 1.833166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787130 1.357152 -0.252178 2 6 0 1.420409 0.250308 0.276686 3 6 0 1.229984 -1.019735 -0.269543 4 6 0 -1.264969 1.000274 0.256617 5 6 0 -1.410863 -0.249539 -0.295501 6 6 0 -0.755078 -1.335128 0.275342 7 1 0 0.943481 2.322242 0.195834 8 1 0 1.824859 0.317040 1.270988 9 1 0 -1.808897 -0.338612 -1.290324 10 1 0 -0.521003 -1.293855 1.321630 11 1 0 -0.971748 -2.316031 -0.108042 12 1 0 0.570720 1.374236 -1.302631 13 1 0 1.694578 -1.873821 0.187646 14 1 0 1.022083 -1.127383 -1.316246 15 1 0 -1.025187 1.086317 1.297138 16 1 0 -1.768558 1.829875 -0.204534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6352651 3.8071301 2.4005716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8974574608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998861 0.002496 -0.000188 -0.047639 Ang= 5.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615912579 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0019 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 -0.005012805 -0.002893087 -0.006578304 2 6 0.000528857 -0.003390418 0.004034419 3 6 0.015756830 -0.000747088 0.013501834 4 6 -0.001336230 -0.003446780 -0.004181550 5 6 -0.001799626 0.006613798 0.000779925 6 6 -0.004854551 -0.000489967 -0.009342278 7 1 0.001898008 -0.000212730 0.001445995 8 1 -0.000162606 0.000220657 -0.000275672 9 1 0.001562899 0.000537825 0.000134037 10 1 0.006406228 0.000304250 0.001861638 11 1 -0.002737033 0.000885400 -0.004881502 12 1 -0.001654269 0.000056609 0.001038576 13 1 -0.001318010 -0.000220445 -0.000812778 14 1 -0.005095704 -0.000631737 -0.002840234 15 1 0.002396896 0.000118511 0.005756386 16 1 -0.004578885 0.003295202 0.000359509 ------------------------------------------------------------------- Cartesian Forces: Max 0.015756830 RMS 0.004384328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011267395 RMS 0.003401423 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20259 0.00068 0.00832 0.00985 0.01513 Eigenvalues --- 0.01742 0.01909 0.01960 0.02046 0.02122 Eigenvalues --- 0.02510 0.02557 0.03443 0.04374 0.05177 Eigenvalues --- 0.05324 0.06401 0.06948 0.07095 0.07127 Eigenvalues --- 0.07410 0.08967 0.10614 0.10670 0.13201 Eigenvalues --- 0.14036 0.14426 0.28089 0.36794 0.37833 Eigenvalues --- 0.38254 0.38318 0.38503 0.38628 0.38717 Eigenvalues --- 0.38762 0.38795 0.38922 0.39028 0.39706 Eigenvalues --- 0.47275 0.538521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A25 A1 A10 D39 1 0.26088 -0.25094 0.24161 -0.23884 0.20115 R13 R5 D42 R1 R10 1 -0.19999 -0.19127 0.18587 0.18102 0.17403 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03345 0.18102 -0.01618 -0.20259 2 R2 -0.65081 0.06187 0.00064 0.00068 3 R3 0.00177 -0.00027 -0.00020 0.00832 4 R4 0.00151 -0.00305 0.00180 0.00985 5 R5 -0.03209 -0.19127 -0.00269 0.01513 6 R6 0.00002 -0.00084 0.00351 0.01742 7 R7 0.66208 -0.06624 0.00024 0.01909 8 R8 -0.00166 0.00073 0.00371 0.01960 9 R9 -0.00135 -0.00050 -0.00128 0.02046 10 R10 -0.03372 0.17403 0.00162 0.02122 11 R11 -0.00133 0.00049 -0.00089 0.02510 12 R12 -0.00167 0.00262 0.00234 0.02557 13 R13 0.03392 -0.19999 -0.00220 0.03443 14 R14 0.00002 0.00045 0.00016 0.04374 15 R15 0.00151 -0.00012 0.00679 0.05177 16 R16 0.00177 -0.00025 0.00023 0.05324 17 A1 0.07716 0.24161 -0.00090 0.06401 18 A2 -0.00328 -0.13726 -0.00164 0.06948 19 A3 -0.01149 0.02120 0.00219 0.07095 20 A4 -0.01994 -0.05347 -0.00230 0.07127 21 A5 0.00785 0.00308 -0.00222 0.07410 22 A6 -0.01527 0.02279 -0.00151 0.08967 23 A7 -0.00061 -0.01568 0.01322 0.10614 24 A8 0.00704 -0.03671 0.00846 0.10670 25 A9 -0.00583 0.05172 0.00790 0.13201 26 A10 -0.07504 -0.23884 0.00482 0.14036 27 A11 -0.00075 0.09367 -0.00297 0.14426 28 A12 0.01148 -0.00520 0.00529 0.28089 29 A13 0.01888 0.05709 0.00310 0.36794 30 A14 -0.00507 -0.02757 -0.00029 0.37833 31 A15 0.01564 0.00706 0.00011 0.38254 32 A16 -0.07417 0.26088 -0.00119 0.38318 33 A17 -0.00523 0.05186 0.00084 0.38503 34 A18 0.01706 -0.08669 0.00019 0.38628 35 A19 0.00814 0.03467 0.00056 0.38717 36 A20 0.00183 -0.12353 0.00025 0.38762 37 A21 0.01458 -0.00439 0.00063 0.38795 38 A22 0.00084 -0.00425 -0.00206 0.38922 39 A23 -0.00525 -0.03591 -0.00001 0.39028 40 A24 0.00501 0.03779 -0.00006 0.39706 41 A25 0.07474 -0.25094 0.01160 0.47275 42 A26 0.00977 -0.02083 0.01081 0.53852 43 A27 -0.01913 0.01973 0.000001000.00000 44 A28 -0.00834 0.00562 0.000001000.00000 45 A29 -0.01048 0.13635 0.000001000.00000 46 A30 -0.01488 0.00524 0.000001000.00000 47 D1 0.06649 0.13541 0.000001000.00000 48 D2 0.06532 0.12880 0.000001000.00000 49 D3 0.05884 0.16186 0.000001000.00000 50 D4 0.05767 0.15525 0.000001000.00000 51 D5 -0.00794 -0.02434 0.000001000.00000 52 D6 -0.00911 -0.03095 0.000001000.00000 53 D7 -0.00071 0.06698 0.000001000.00000 54 D8 0.04159 -0.03990 0.000001000.00000 55 D9 0.09110 -0.04073 0.000001000.00000 56 D10 -0.09008 -0.00313 0.000001000.00000 57 D11 -0.04778 -0.11001 0.000001000.00000 58 D12 0.00173 -0.11084 0.000001000.00000 59 D13 -0.04155 0.02265 0.000001000.00000 60 D14 0.00075 -0.08423 0.000001000.00000 61 D15 0.05026 -0.08506 0.000001000.00000 62 D16 0.05889 0.12172 0.000001000.00000 63 D17 0.05247 0.13461 0.000001000.00000 64 D18 -0.01439 -0.09455 0.000001000.00000 65 D19 0.06227 0.11313 0.000001000.00000 66 D20 0.05585 0.12602 0.000001000.00000 67 D21 -0.01101 -0.10313 0.000001000.00000 68 D22 -0.00193 0.10855 0.000001000.00000 69 D23 0.04205 0.00806 0.000001000.00000 70 D24 0.08863 -0.03059 0.000001000.00000 71 D25 -0.09058 -0.02031 0.000001000.00000 72 D26 -0.04661 -0.12080 0.000001000.00000 73 D27 -0.00003 -0.15944 0.000001000.00000 74 D28 -0.04286 0.02113 0.000001000.00000 75 D29 0.00111 -0.07936 0.000001000.00000 76 D30 0.04769 -0.11801 0.000001000.00000 77 D31 -0.06153 0.14952 0.000001000.00000 78 D32 -0.06477 0.15308 0.000001000.00000 79 D33 0.01307 -0.10555 0.000001000.00000 80 D34 0.00983 -0.10199 0.000001000.00000 81 D35 -0.05142 0.12684 0.000001000.00000 82 D36 -0.05466 0.13039 0.000001000.00000 83 D37 -0.06822 0.15303 0.000001000.00000 84 D38 0.00639 -0.06382 0.000001000.00000 85 D39 -0.05877 0.20115 0.000001000.00000 86 D40 -0.06661 0.13775 0.000001000.00000 87 D41 0.00800 -0.07910 0.000001000.00000 88 D42 -0.05715 0.18587 0.000001000.00000 RFO step: Lambda0=1.283423170D-03 Lambda=-6.63006916D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04190019 RMS(Int)= 0.00127758 Iteration 2 RMS(Cart)= 0.00114709 RMS(Int)= 0.00047946 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00047946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60881 -0.00187 0.00000 0.01536 0.01534 2.62415 R2 5.94740 -0.00248 0.00000 0.00540 0.00585 5.95325 R3 2.03228 -0.00052 0.00000 0.00059 0.00059 2.03287 R4 2.02701 0.00002 0.00000 0.00267 0.00267 2.02968 R5 2.63726 0.00359 0.00000 -0.01239 -0.01261 2.62465 R6 2.03237 0.00028 0.00000 0.00055 0.00055 2.03292 R7 6.14730 -0.00935 0.00000 -0.16208 -0.16232 5.98497 R8 2.03032 0.00019 0.00000 0.00197 0.00197 2.03229 R9 2.02686 0.00029 0.00000 0.00262 0.00262 2.02948 R10 2.59667 0.00616 0.00000 0.02521 0.02499 2.62167 R11 2.02437 -0.00021 0.00000 0.00446 0.00446 2.02883 R12 2.03047 -0.00005 0.00000 0.00188 0.00188 2.03234 R13 2.62830 0.00955 0.00000 -0.00439 -0.00441 2.62389 R14 2.03182 -0.00020 0.00000 0.00093 0.00093 2.03275 R15 2.02757 -0.00010 0.00000 0.00196 0.00196 2.02953 R16 2.03187 0.00034 0.00000 0.00077 0.00077 2.03264 A1 1.01775 -0.01048 0.00000 -0.01484 -0.01428 1.00347 A2 2.08658 0.00654 0.00000 -0.00398 -0.00432 2.08225 A3 2.07200 -0.00073 0.00000 0.00403 0.00394 2.07594 A4 2.44821 0.00168 0.00000 -0.00327 -0.00352 2.44468 A5 1.64979 0.00306 0.00000 0.04407 0.04368 1.69346 A6 2.00756 -0.00306 0.00000 -0.01751 -0.01777 1.98979 A7 2.11426 -0.00037 0.00000 -0.00723 -0.00762 2.10664 A8 2.06796 0.00104 0.00000 -0.00373 -0.00369 2.06427 A9 2.05967 -0.00073 0.00000 0.00391 0.00391 2.06359 A10 1.01953 0.00148 0.00000 -0.01443 -0.01481 1.00472 A11 2.09195 -0.00095 0.00000 -0.00517 -0.00494 2.08701 A12 2.09410 -0.00034 0.00000 -0.01416 -0.01457 2.07953 A13 2.42868 -0.00207 0.00000 0.01255 0.01214 2.44082 A14 1.64236 0.00327 0.00000 0.04411 0.04377 1.68613 A15 2.00347 -0.00040 0.00000 -0.01111 -0.01296 1.99051 A16 0.99040 -0.01127 0.00000 0.00684 0.00668 0.99708 A17 1.60611 0.00606 0.00000 0.07536 0.07569 1.68180 A18 2.44884 0.00114 0.00000 -0.00543 -0.00554 2.44330 A19 2.07956 -0.00172 0.00000 0.00063 -0.00156 2.07800 A20 2.07151 0.00863 0.00000 0.00892 0.00879 2.08029 A21 2.04853 -0.00545 0.00000 -0.04702 -0.04820 2.00033 A22 2.08858 0.00380 0.00000 0.01473 0.01428 2.10286 A23 2.07879 -0.00073 0.00000 -0.01268 -0.01290 2.06589 A24 2.08247 -0.00306 0.00000 -0.01441 -0.01483 2.06764 A25 1.04090 -0.00110 0.00000 -0.03505 -0.03523 1.00567 A26 1.59444 0.00559 0.00000 0.07440 0.07461 1.66905 A27 2.53113 -0.00447 0.00000 -0.05908 -0.05832 2.47281 A28 2.06357 -0.00005 0.00000 0.00674 0.00751 2.07108 A29 2.06089 0.00153 0.00000 0.02100 0.01972 2.08061 A30 2.01170 -0.00178 0.00000 -0.01953 -0.01919 1.99251 D1 0.79867 -0.00203 0.00000 -0.01540 -0.01547 0.78320 D2 -2.03212 -0.00170 0.00000 0.00969 0.00962 -2.02250 D3 3.12956 -0.00412 0.00000 -0.02095 -0.02087 3.10869 D4 0.29877 -0.00379 0.00000 0.00414 0.00422 0.30299 D5 -0.53752 0.00066 0.00000 -0.06229 -0.06240 -0.59991 D6 2.91488 0.00100 0.00000 -0.03720 -0.03731 2.87757 D7 -3.10806 -0.00245 0.00000 -0.01875 -0.01892 -3.12697 D8 1.04034 0.00103 0.00000 0.01156 0.01195 1.05228 D9 -1.42269 0.00069 0.00000 -0.00399 -0.00354 -1.42623 D10 1.43953 -0.00063 0.00000 0.00289 0.00246 1.44200 D11 -0.69526 0.00285 0.00000 0.03320 0.03332 -0.66193 D12 3.12491 0.00251 0.00000 0.01766 0.01783 -3.14045 D13 -0.99326 -0.00245 0.00000 -0.03940 -0.03975 -1.03302 D14 -3.12806 0.00103 0.00000 -0.00909 -0.00889 -3.13694 D15 0.69211 0.00069 0.00000 -0.02463 -0.02438 0.66773 D16 -0.78284 -0.00397 0.00000 0.00765 0.00785 -0.77499 D17 -3.08914 -0.00211 0.00000 -0.00579 -0.00529 -3.09443 D18 0.52717 0.00201 0.00000 0.06957 0.06904 0.59621 D19 2.04937 -0.00399 0.00000 -0.01863 -0.01853 2.03084 D20 -0.25693 -0.00213 0.00000 -0.03208 -0.03168 -0.28861 D21 -2.92380 0.00198 0.00000 0.04328 0.04266 -2.88114 D22 3.12586 0.00016 0.00000 0.01785 0.01752 -3.13980 D23 -0.99253 -0.00215 0.00000 -0.04192 -0.04143 -1.03396 D24 1.44608 -0.00065 0.00000 -0.00755 -0.00726 1.43881 D25 -1.40301 0.00109 0.00000 -0.01081 -0.01167 -1.41468 D26 0.76178 -0.00123 0.00000 -0.07058 -0.07062 0.69116 D27 -3.08280 0.00027 0.00000 -0.03621 -0.03646 -3.11926 D28 0.97977 0.00329 0.00000 0.06081 0.06073 1.04050 D29 -3.13862 0.00097 0.00000 0.00103 0.00178 -3.13684 D30 -0.70001 0.00247 0.00000 0.03540 0.03594 -0.66407 D31 0.79564 -0.00037 0.00000 -0.00835 -0.00879 0.78685 D32 -2.06967 0.00007 0.00000 0.04402 0.04363 -2.02604 D33 -0.45219 -0.00153 0.00000 -0.12207 -0.12202 -0.57420 D34 2.96569 -0.00110 0.00000 -0.06969 -0.06959 2.89610 D35 3.12807 -0.00379 0.00000 -0.01742 -0.01776 3.11031 D36 0.26276 -0.00335 0.00000 0.03496 0.03466 0.29742 D37 -0.81803 -0.00458 0.00000 0.03390 0.03343 -0.78460 D38 0.46538 0.00232 0.00000 0.10505 0.10486 0.57024 D39 3.02519 0.00120 0.00000 0.11330 0.11335 3.13853 D40 2.04669 -0.00465 0.00000 -0.01830 -0.01873 2.02796 D41 -2.95308 0.00225 0.00000 0.05286 0.05270 -2.90038 D42 -0.39328 0.00114 0.00000 0.06110 0.06118 -0.33209 Item Value Threshold Converged? Maximum Force 0.011267 0.000450 NO RMS Force 0.003401 0.000300 NO Maximum Displacement 0.153107 0.001800 NO RMS Displacement 0.041867 0.001200 NO Predicted change in Energy=-3.110678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506794 -0.104133 0.453152 2 6 0 -1.129665 0.478989 -0.749374 3 6 0 -0.185537 -0.128772 -1.566876 4 6 0 0.189394 0.118411 1.568236 5 6 0 1.127315 -0.484836 0.742965 6 6 0 1.502742 0.113964 -0.452205 7 1 0 -2.217341 0.401090 1.083317 8 1 0 -1.326786 1.526961 -0.891469 9 1 0 1.324627 -1.533996 0.874967 10 1 0 1.518371 1.186356 -0.508505 11 1 0 2.233870 -0.370325 -1.075012 12 1 0 -1.546139 -1.175287 0.521619 13 1 0 0.125386 0.359961 -2.472987 14 1 0 -0.145321 -1.201024 -1.612000 15 1 0 0.143593 1.190255 1.609349 16 1 0 -0.107683 -0.377680 2.475029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388642 0.000000 3 C 2.413885 1.388906 0.000000 4 C 2.042055 2.690957 3.167112 0.000000 5 C 2.677211 2.872280 2.680620 1.387327 0.000000 6 C 3.150324 2.674157 2.037571 2.409789 1.388502 7 H 1.075749 2.132572 3.381199 2.471321 3.476698 8 H 2.121527 1.075776 2.121339 3.214493 3.569498 9 H 3.199903 3.565689 3.196537 2.121279 1.075683 10 H 3.426626 2.751451 2.398544 2.686920 2.124143 11 H 4.049532 3.484356 2.480687 3.377204 2.131342 12 H 1.074061 2.127323 2.703376 2.404399 2.770032 13 H 3.382556 2.135454 1.075440 4.048941 3.472735 14 H 2.705851 2.129670 1.073954 3.459312 2.770990 15 H 2.394996 2.773203 3.454933 1.073610 2.127031 16 H 2.473929 3.489284 4.050310 1.075469 2.129965 6 7 8 9 10 6 C 0.000000 7 H 4.034760 0.000000 8 H 3.193077 2.441404 0.000000 9 H 2.123413 4.041473 4.418116 0.000000 10 H 1.073982 4.135950 2.890950 3.058079 0.000000 11 H 1.075627 5.006670 4.038769 2.446073 1.804473 12 H 3.450533 1.803047 3.057299 2.914588 4.003715 13 H 2.457881 4.258798 2.443746 4.029150 2.546080 14 H 2.406331 3.758293 3.058909 2.908028 3.112098 15 H 2.693639 2.544308 2.920526 3.058709 2.524942 16 H 3.376964 2.644617 4.055512 2.439012 3.740553 11 12 13 14 15 11 H 0.000000 12 H 4.181586 0.000000 13 H 2.633126 3.757479 0.000000 14 H 2.576619 2.552505 1.803123 0.000000 15 H 3.743055 3.103891 4.165955 4.022284 0.000000 16 H 4.252731 2.553653 5.008123 4.169307 1.808580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913723 1.259857 -0.252812 2 6 0 1.407269 0.077631 0.282987 3 6 0 1.054999 -1.149868 -0.263100 4 6 0 -1.061091 1.148917 0.254917 5 6 0 -1.403204 -0.081064 -0.288020 6 6 0 -0.910443 -1.256143 0.263626 7 1 0 1.176767 2.196333 0.206594 8 1 0 1.795590 0.095797 1.286068 9 1 0 -1.785877 -0.107468 -1.292986 10 1 0 -0.738353 -1.295375 1.323005 11 1 0 -1.191229 -2.198663 -0.172019 12 1 0 0.753450 1.323001 -1.312969 13 1 0 1.412601 -2.055908 0.192734 14 1 0 0.898531 -1.225358 -1.322909 15 1 0 -0.897874 1.224504 1.313353 16 1 0 -1.431130 2.047156 -0.206464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5860489 4.0099659 2.4663198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5245270184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998069 -0.002806 0.002519 0.062003 Ang= -7.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619097613 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618222 0.000319041 -0.000919055 2 6 -0.002383194 -0.000963962 -0.000572540 3 6 0.003213955 0.000922820 0.002650174 4 6 -0.001759783 -0.001875226 -0.003182243 5 6 0.002337221 0.001995072 0.002066936 6 6 -0.001832582 -0.001145811 -0.000191000 7 1 -0.000038968 0.000099492 -0.000239765 8 1 0.000250606 0.000075276 0.000165335 9 1 0.000370066 0.000134859 0.000062724 10 1 0.001188773 -0.000050937 0.000051496 11 1 -0.000769104 -0.000237410 -0.000763479 12 1 -0.000229543 0.000053637 0.000008903 13 1 -0.001317353 0.000122984 -0.000496116 14 1 -0.000372810 0.000015783 -0.000190582 15 1 0.000907615 -0.000059964 0.001310757 16 1 -0.000183121 0.000594345 0.000238457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213955 RMS 0.001206084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349987 RMS 0.000460001 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19655 0.00562 0.00861 0.01314 0.01535 Eigenvalues --- 0.01631 0.01876 0.01969 0.02129 0.02323 Eigenvalues --- 0.02498 0.02881 0.03476 0.04473 0.05296 Eigenvalues --- 0.05419 0.06415 0.06959 0.07118 0.07288 Eigenvalues --- 0.07573 0.09066 0.10822 0.10963 0.13235 Eigenvalues --- 0.14032 0.14356 0.27970 0.36822 0.37845 Eigenvalues --- 0.38257 0.38327 0.38505 0.38628 0.38717 Eigenvalues --- 0.38762 0.38794 0.38927 0.39036 0.39756 Eigenvalues --- 0.48183 0.540291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A25 A1 A10 R13 1 0.26295 -0.25617 0.25197 -0.23697 -0.19926 D39 R5 D42 R1 R10 1 0.19155 -0.19088 0.18364 0.18051 0.17894 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 0.18051 -0.00142 -0.19655 2 R2 -0.65722 0.04875 0.00032 0.00562 3 R3 0.00173 -0.00033 0.00009 0.00861 4 R4 0.00144 -0.00347 0.00258 0.01314 5 R5 -0.03251 -0.19088 -0.00059 0.01535 6 R6 0.00000 -0.00088 0.00045 0.01631 7 R7 0.65909 -0.08322 -0.00047 0.01876 8 R8 -0.00171 0.00091 0.00018 0.01969 9 R9 -0.00142 -0.00066 0.00018 0.02129 10 R10 -0.03274 0.17894 -0.00118 0.02323 11 R11 -0.00142 0.00015 -0.00039 0.02498 12 R12 -0.00172 0.00266 -0.00148 0.02881 13 R13 0.03315 -0.19926 -0.00029 0.03476 14 R14 0.00000 0.00018 -0.00034 0.04473 15 R15 0.00144 -0.00048 0.00026 0.05296 16 R16 0.00173 -0.00012 -0.00012 0.05419 17 A1 0.07366 0.25197 0.00006 0.06415 18 A2 -0.00185 -0.14280 -0.00013 0.06959 19 A3 -0.01391 0.01326 -0.00038 0.07118 20 A4 -0.01809 -0.05400 0.00050 0.07288 21 A5 0.00915 0.00363 0.00041 0.07573 22 A6 -0.01562 0.02343 0.00086 0.09066 23 A7 0.00020 -0.02055 -0.00035 0.10822 24 A8 0.00743 -0.03370 -0.00093 0.10963 25 A9 -0.00751 0.05558 0.00033 0.13235 26 A10 -0.07351 -0.23697 0.00016 0.14032 27 A11 0.00098 0.10096 -0.00004 0.14356 28 A12 0.01365 0.00432 0.00039 0.27970 29 A13 0.01821 0.06340 -0.00010 0.36822 30 A14 -0.00851 -0.04262 0.00018 0.37845 31 A15 0.01570 0.00824 0.00014 0.38257 32 A16 -0.07321 0.26295 0.00019 0.38327 33 A17 -0.00870 0.05347 0.00004 0.38505 34 A18 0.01772 -0.08149 0.00000 0.38628 35 A19 0.01284 0.01369 0.00005 0.38717 36 A20 0.00159 -0.12367 0.00000 0.38762 37 A21 0.01554 -0.00772 0.00012 0.38794 38 A22 0.00002 0.00267 0.00004 0.38927 39 A23 -0.00710 -0.03689 -0.00027 0.39036 40 A24 0.00721 0.03391 -0.00033 0.39756 41 A25 0.07314 -0.25617 -0.00144 0.48183 42 A26 0.00925 -0.02615 0.00005 0.54029 43 A27 -0.01779 0.03395 0.000001000.00000 44 A28 -0.01257 0.01383 0.000001000.00000 45 A29 -0.00399 0.12560 0.000001000.00000 46 A30 -0.01540 0.00258 0.000001000.00000 47 D1 0.06338 0.13240 0.000001000.00000 48 D2 0.06437 0.11734 0.000001000.00000 49 D3 0.05497 0.16038 0.000001000.00000 50 D4 0.05596 0.14532 0.000001000.00000 51 D5 -0.01000 -0.03490 0.000001000.00000 52 D6 -0.00901 -0.04996 0.000001000.00000 53 D7 -0.00068 0.07285 0.000001000.00000 54 D8 0.03984 -0.02819 0.000001000.00000 55 D9 0.08832 -0.03779 0.000001000.00000 56 D10 -0.08832 -0.00115 0.000001000.00000 57 D11 -0.04780 -0.10219 0.000001000.00000 58 D12 0.00068 -0.11178 0.000001000.00000 59 D13 -0.04013 0.02970 0.000001000.00000 60 D14 0.00038 -0.07134 0.000001000.00000 61 D15 0.04887 -0.08094 0.000001000.00000 62 D16 0.06215 0.13298 0.000001000.00000 63 D17 0.05419 0.13497 0.000001000.00000 64 D18 -0.01122 -0.09421 0.000001000.00000 65 D19 0.06396 0.13130 0.000001000.00000 66 D20 0.05600 0.13329 0.000001000.00000 67 D21 -0.00941 -0.09590 0.000001000.00000 68 D22 -0.00015 0.10428 0.000001000.00000 69 D23 0.04000 0.01766 0.000001000.00000 70 D24 0.08761 -0.02727 0.000001000.00000 71 D25 -0.08785 -0.02237 0.000001000.00000 72 D26 -0.04770 -0.10899 0.000001000.00000 73 D27 -0.00009 -0.15392 0.000001000.00000 74 D28 -0.03996 0.01373 0.000001000.00000 75 D29 0.00019 -0.07289 0.000001000.00000 76 D30 0.04780 -0.11782 0.000001000.00000 77 D31 -0.06273 0.14569 0.000001000.00000 78 D32 -0.06452 0.14053 0.000001000.00000 79 D33 0.01098 -0.10322 0.000001000.00000 80 D34 0.00919 -0.10838 0.000001000.00000 81 D35 -0.05375 0.13471 0.000001000.00000 82 D36 -0.05554 0.12955 0.000001000.00000 83 D37 -0.06393 0.15014 0.000001000.00000 84 D38 0.00957 -0.07545 0.000001000.00000 85 D39 -0.05535 0.19155 0.000001000.00000 86 D40 -0.06478 0.14223 0.000001000.00000 87 D41 0.00872 -0.08336 0.000001000.00000 88 D42 -0.05620 0.18364 0.000001000.00000 RFO step: Lambda0=1.023065992D-05 Lambda=-7.23037273D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01885394 RMS(Int)= 0.00043060 Iteration 2 RMS(Cart)= 0.00036053 RMS(Int)= 0.00019193 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00019193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62415 -0.00124 0.00000 0.00181 0.00169 2.62584 R2 5.95325 0.00036 0.00000 -0.00607 -0.00594 5.94731 R3 2.03287 -0.00007 0.00000 0.00121 0.00121 2.03408 R4 2.02968 -0.00004 0.00000 0.00043 0.00043 2.03011 R5 2.62465 -0.00029 0.00000 0.00143 0.00134 2.62599 R6 2.03292 0.00001 0.00000 0.00003 0.00003 2.03295 R7 5.98497 -0.00046 0.00000 -0.04525 -0.04519 5.93978 R8 2.03229 0.00009 0.00000 0.00156 0.00156 2.03385 R9 2.02948 -0.00002 0.00000 0.00052 0.00052 2.03000 R10 2.62167 -0.00056 0.00000 0.00612 0.00603 2.62769 R11 2.02883 -0.00005 0.00000 0.00172 0.00172 2.03054 R12 2.03234 -0.00002 0.00000 0.00181 0.00181 2.03415 R13 2.62389 -0.00017 0.00000 0.00194 0.00182 2.62571 R14 2.03275 -0.00006 0.00000 0.00031 0.00031 2.03306 R15 2.02953 -0.00004 0.00000 0.00038 0.00038 2.02992 R16 2.03264 0.00003 0.00000 0.00079 0.00079 2.03343 A1 1.00347 -0.00002 0.00000 0.00845 0.00848 1.01195 A2 2.08225 -0.00007 0.00000 -0.01388 -0.01392 2.06833 A3 2.07594 0.00008 0.00000 0.00224 0.00218 2.07812 A4 2.44468 0.00045 0.00000 0.01006 0.01006 2.45474 A5 1.69346 -0.00026 0.00000 0.00287 0.00285 1.69631 A6 1.98979 -0.00007 0.00000 -0.00184 -0.00203 1.98775 A7 2.10664 0.00003 0.00000 -0.00469 -0.00485 2.10179 A8 2.06427 0.00005 0.00000 -0.00077 -0.00081 2.06346 A9 2.06359 -0.00023 0.00000 -0.00031 -0.00030 2.06328 A10 1.00472 0.00109 0.00000 0.01609 0.01618 1.02090 A11 2.08701 -0.00072 0.00000 -0.01322 -0.01359 2.07342 A12 2.07953 -0.00003 0.00000 -0.00835 -0.00861 2.07092 A13 2.44082 0.00032 0.00000 0.02985 0.03003 2.47085 A14 1.68613 -0.00027 0.00000 -0.00517 -0.00532 1.68081 A15 1.99051 0.00011 0.00000 -0.00462 -0.00530 1.98521 A16 0.99708 -0.00007 0.00000 0.01444 0.01437 1.01145 A17 1.68180 0.00041 0.00000 0.02096 0.02091 1.70271 A18 2.44330 0.00045 0.00000 0.01809 0.01812 2.46141 A19 2.07800 0.00007 0.00000 -0.00152 -0.00217 2.07583 A20 2.08029 0.00022 0.00000 -0.00997 -0.01024 2.07005 A21 2.00033 -0.00065 0.00000 -0.01953 -0.02032 1.98001 A22 2.10286 0.00045 0.00000 0.00046 -0.00001 2.10285 A23 2.06589 -0.00016 0.00000 -0.00469 -0.00477 2.06112 A24 2.06764 -0.00048 0.00000 -0.00656 -0.00666 2.06098 A25 1.00567 0.00094 0.00000 0.01328 0.01327 1.01893 A26 1.66905 0.00035 0.00000 0.02692 0.02705 1.69610 A27 2.47281 -0.00065 0.00000 -0.02667 -0.02679 2.44602 A28 2.07108 0.00025 0.00000 0.00533 0.00493 2.07601 A29 2.08061 -0.00051 0.00000 -0.00390 -0.00355 2.07706 A30 1.99251 0.00000 0.00000 -0.00747 -0.00749 1.98502 D1 0.78320 -0.00101 0.00000 -0.03753 -0.03745 0.74575 D2 -2.02250 -0.00049 0.00000 -0.01823 -0.01814 -2.04064 D3 3.10869 -0.00046 0.00000 -0.01922 -0.01928 3.08940 D4 0.30299 0.00007 0.00000 0.00008 0.00003 0.30301 D5 -0.59991 -0.00058 0.00000 -0.04555 -0.04549 -0.64541 D6 2.87757 -0.00006 0.00000 -0.02625 -0.02619 2.85139 D7 -3.12697 -0.00046 0.00000 -0.01002 -0.00986 -3.13684 D8 1.05228 -0.00028 0.00000 0.00522 0.00508 1.05736 D9 -1.42623 0.00011 0.00000 0.01192 0.01183 -1.41440 D10 1.44200 -0.00012 0.00000 0.00788 0.00809 1.45009 D11 -0.66193 0.00006 0.00000 0.02313 0.02304 -0.63890 D12 -3.14045 0.00045 0.00000 0.02982 0.02979 -3.11066 D13 -1.03302 -0.00019 0.00000 -0.01113 -0.01098 -1.04400 D14 -3.13694 0.00000 0.00000 0.00411 0.00396 -3.13298 D15 0.66773 0.00039 0.00000 0.01081 0.01072 0.67844 D16 -0.77499 0.00027 0.00000 0.02886 0.02892 -0.74607 D17 -3.09443 -0.00056 0.00000 -0.01439 -0.01411 -3.10854 D18 0.59621 0.00069 0.00000 0.03933 0.03918 0.63539 D19 2.03084 -0.00020 0.00000 0.00948 0.00952 2.04036 D20 -0.28861 -0.00103 0.00000 -0.03377 -0.03351 -0.32212 D21 -2.88114 0.00021 0.00000 0.01996 0.01977 -2.86137 D22 -3.13980 -0.00003 0.00000 0.00178 0.00166 -3.13814 D23 -1.03396 -0.00020 0.00000 -0.01810 -0.01812 -1.05208 D24 1.43881 -0.00008 0.00000 0.01083 0.01088 1.44970 D25 -1.41468 -0.00013 0.00000 -0.01558 -0.01572 -1.43041 D26 0.69116 -0.00031 0.00000 -0.03546 -0.03551 0.65565 D27 -3.11926 -0.00018 0.00000 -0.00653 -0.00650 -3.12576 D28 1.04050 0.00009 0.00000 0.01227 0.01227 1.05277 D29 -3.13684 -0.00008 0.00000 -0.00761 -0.00751 3.13883 D30 -0.66407 0.00004 0.00000 0.02132 0.02149 -0.64258 D31 0.78685 -0.00089 0.00000 -0.03842 -0.03851 0.74833 D32 -2.02604 -0.00013 0.00000 -0.00046 -0.00049 -2.02653 D33 -0.57420 -0.00135 0.00000 -0.07880 -0.07866 -0.65286 D34 2.89610 -0.00059 0.00000 -0.04084 -0.04064 2.85546 D35 3.11031 -0.00043 0.00000 -0.01077 -0.01105 3.09926 D36 0.29742 0.00032 0.00000 0.02720 0.02697 0.32439 D37 -0.78460 0.00035 0.00000 0.03748 0.03745 -0.74715 D38 0.57024 0.00130 0.00000 0.07968 0.07972 0.64997 D39 3.13853 0.00081 0.00000 0.06597 0.06597 -3.07868 D40 2.02796 -0.00035 0.00000 -0.00017 -0.00022 2.02774 D41 -2.90038 0.00060 0.00000 0.04203 0.04206 -2.85832 D42 -0.33209 0.00011 0.00000 0.02832 0.02831 -0.30379 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.056193 0.001800 NO RMS Displacement 0.018950 0.001200 NO Predicted change in Energy=-3.727362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506087 -0.099463 0.453285 2 6 0 -1.140491 0.478482 -0.756313 3 6 0 -0.169157 -0.113948 -1.554164 4 6 0 0.176593 0.109282 1.561972 5 6 0 1.143002 -0.477555 0.752522 6 6 0 1.499658 0.107125 -0.456426 7 1 0 -2.226105 0.410783 1.069596 8 1 0 -1.356522 1.521413 -0.907808 9 1 0 1.351959 -1.523889 0.890255 10 1 0 1.546749 1.178270 -0.522025 11 1 0 2.207102 -0.397175 -1.091314 12 1 0 -1.550771 -1.170238 0.527738 13 1 0 0.115965 0.372230 -2.471054 14 1 0 -0.124859 -1.186232 -1.601235 15 1 0 0.137929 1.180814 1.632063 16 1 0 -0.104932 -0.389967 2.473119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389536 0.000000 3 C 2.411938 1.389615 0.000000 4 C 2.025876 2.691740 3.143196 0.000000 5 C 2.692614 2.899126 2.678577 1.390515 0.000000 6 C 3.147183 2.682952 2.009688 2.413387 1.389464 7 H 1.076390 2.125343 3.374981 2.471092 3.498652 8 H 2.121836 1.075790 2.121796 3.231775 3.605578 9 H 3.223097 3.596246 3.205763 2.121305 1.075848 10 H 3.450165 2.786728 2.383164 2.713505 2.128201 11 H 4.032641 3.476403 2.437428 3.379259 2.130375 12 H 1.074289 2.129646 2.712733 2.385497 2.790475 13 H 3.377174 2.128452 1.076266 4.042043 3.488320 14 H 2.703684 2.125247 1.074230 3.431487 2.765839 15 H 2.394038 2.798566 3.452934 1.074518 2.129307 16 H 2.475350 3.500831 4.037242 1.076427 2.127314 6 7 8 9 10 6 C 0.000000 7 H 4.037607 0.000000 8 H 3.218963 2.428951 0.000000 9 H 2.120276 4.071567 4.454522 0.000000 10 H 1.074185 4.166140 2.948823 3.055183 0.000000 11 H 1.076046 4.997564 4.051428 2.434619 1.800606 12 H 3.450413 1.802585 3.056716 2.946579 4.026428 13 H 2.458376 4.245348 2.435688 4.052326 2.548638 14 H 2.371163 3.754867 3.054370 2.915909 3.090281 15 H 2.714572 2.549113 2.966537 3.056070 2.573883 16 H 3.376988 2.666544 4.080505 2.431824 3.762753 11 12 13 14 15 11 H 0.000000 12 H 4.164200 0.000000 13 H 2.620786 3.761644 0.000000 14 H 2.514095 2.562421 1.800940 0.000000 15 H 3.766737 3.098174 4.182088 4.015741 0.000000 16 H 4.248616 2.546327 5.007453 4.151481 1.798252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987270 1.202395 -0.253675 2 6 0 1.424767 -0.008562 0.268809 3 6 0 0.963756 -1.209426 -0.256952 4 6 0 -0.974214 1.212136 0.252940 5 6 0 -1.424042 0.004267 -0.268825 6 6 0 -0.978492 -1.201239 0.259236 7 1 0 1.326137 2.113629 0.208318 8 1 0 1.840924 -0.014048 1.260831 9 1 0 -1.827408 0.002081 -1.266192 10 1 0 -0.822416 -1.278472 1.319212 11 1 0 -1.296018 -2.121142 -0.199930 12 1 0 0.824469 1.285729 -1.312281 13 1 0 1.295929 -2.131560 0.187659 14 1 0 0.792773 -1.276494 -1.315365 15 1 0 -0.820455 1.295403 1.313135 16 1 0 -1.308207 2.127454 -0.204593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5994718 4.0115501 2.4598475 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5543089760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999514 -0.000459 -0.003560 0.030957 Ang= -3.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619131069 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178280 -0.000457979 -0.000642625 2 6 0.001670029 0.000184845 0.003089409 3 6 0.000401757 -0.002203168 -0.001019969 4 6 0.003116022 0.001427347 0.001409637 5 6 -0.004175466 -0.000421938 -0.000113148 6 6 0.000040546 0.001918038 -0.002505170 7 1 0.000408338 -0.000581867 0.000673468 8 1 0.000299819 0.000123839 0.000258961 9 1 -0.000209459 -0.000146175 -0.000047474 10 1 0.000075381 0.000133228 0.000231333 11 1 0.000901435 0.000256770 0.000713612 12 1 -0.000014294 0.000179356 -0.000224973 13 1 0.000615979 -0.000060908 0.000249208 14 1 -0.000567217 -0.000105777 -0.000669102 15 1 -0.000253811 -0.000043996 -0.000817752 16 1 -0.001130780 -0.000201616 -0.000585414 ------------------------------------------------------------------- Cartesian Forces: Max 0.004175466 RMS 0.001191283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414045 RMS 0.000810745 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20328 0.00183 0.00783 0.00871 0.01620 Eigenvalues --- 0.01758 0.01919 0.01953 0.02123 0.02372 Eigenvalues --- 0.02488 0.02652 0.03510 0.04577 0.05327 Eigenvalues --- 0.05396 0.06407 0.06969 0.07109 0.07290 Eigenvalues --- 0.07841 0.09609 0.11071 0.12830 0.13887 Eigenvalues --- 0.14265 0.15572 0.28136 0.37247 0.37859 Eigenvalues --- 0.38260 0.38329 0.38541 0.38628 0.38717 Eigenvalues --- 0.38775 0.38798 0.38940 0.39226 0.39973 Eigenvalues --- 0.48983 0.542661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A16 A1 A10 R13 1 0.26925 -0.25308 -0.24954 0.24549 0.20002 R5 R10 R1 D39 D42 1 0.19348 -0.18455 -0.18204 -0.17006 -0.16702 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03243 -0.18204 0.00103 -0.20328 2 R2 -0.65943 -0.04302 0.00009 0.00183 3 R3 0.00172 0.00016 -0.00043 0.00783 4 R4 0.00143 0.00212 -0.00010 0.00871 5 R5 -0.03248 0.19348 -0.00002 0.01620 6 R6 0.00000 0.00059 -0.00078 0.01758 7 R7 0.65897 0.07796 -0.00030 0.01919 8 R8 -0.00173 -0.00058 0.00037 0.01953 9 R9 -0.00144 0.00072 0.00013 0.02123 10 R10 -0.03271 -0.18455 0.00073 0.02372 11 R11 -0.00143 -0.00095 0.00018 0.02488 12 R12 -0.00173 -0.00285 0.00074 0.02652 13 R13 0.03237 0.20002 0.00079 0.03510 14 R14 0.00000 -0.00028 0.00022 0.04577 15 R15 0.00143 0.00044 0.00025 0.05327 16 R16 0.00172 0.00029 0.00061 0.05396 17 A1 0.07356 -0.24954 -0.00017 0.06407 18 A2 -0.00269 0.14199 0.00000 0.06969 19 A3 -0.01488 -0.00401 0.00022 0.07109 20 A4 -0.01603 0.04819 0.00037 0.07290 21 A5 0.00823 -0.01292 0.00081 0.07841 22 A6 -0.01564 -0.01680 -0.00072 0.09609 23 A7 -0.00004 0.02078 0.00011 0.11071 24 A8 0.00887 0.03365 0.00171 0.12830 25 A9 -0.00887 -0.05392 -0.00105 0.13887 26 A10 -0.07339 0.24549 0.00060 0.14265 27 A11 0.00360 -0.10640 -0.00475 0.15572 28 A12 0.01451 -0.01063 0.00045 0.28136 29 A13 0.01627 -0.04383 -0.00117 0.37247 30 A14 -0.00837 0.02490 -0.00054 0.37859 31 A15 0.01577 -0.01037 -0.00024 0.38260 32 A16 -0.07371 -0.25308 -0.00030 0.38329 33 A17 -0.00858 -0.05860 0.00041 0.38541 34 A18 0.01609 0.07729 -0.00001 0.38628 35 A19 0.01530 -0.00181 -0.00006 0.38717 36 A20 0.00342 0.12686 0.00026 0.38775 37 A21 0.01554 0.00860 0.00011 0.38798 38 A22 -0.00028 -0.01002 -0.00010 0.38940 39 A23 -0.00916 0.03901 -0.00080 0.39226 40 A24 0.00936 -0.03066 0.00167 0.39973 41 A25 0.07417 0.26925 0.00438 0.48983 42 A26 0.00812 0.01723 0.00051 0.54266 43 A27 -0.01686 -0.03971 0.000001000.00000 44 A28 -0.01509 -0.01798 0.000001000.00000 45 A29 -0.00190 -0.12141 0.000001000.00000 46 A30 -0.01588 -0.00068 0.000001000.00000 47 D1 0.06046 -0.13524 0.000001000.00000 48 D2 0.06234 -0.12590 0.000001000.00000 49 D3 0.05327 -0.16389 0.000001000.00000 50 D4 0.05516 -0.15456 0.000001000.00000 51 D5 -0.01161 0.04870 0.000001000.00000 52 D6 -0.00972 0.05804 0.000001000.00000 53 D7 0.00047 -0.06736 0.000001000.00000 54 D8 0.03892 0.02052 0.000001000.00000 55 D9 0.08770 0.05422 0.000001000.00000 56 D10 -0.08734 0.00870 0.000001000.00000 57 D11 -0.04889 0.09658 0.000001000.00000 58 D12 -0.00010 0.13028 0.000001000.00000 59 D13 -0.03846 -0.01034 0.000001000.00000 60 D14 -0.00001 0.07754 0.000001000.00000 61 D15 0.04877 0.11125 0.000001000.00000 62 D16 0.06036 -0.12260 0.000001000.00000 63 D17 0.05410 -0.14398 0.000001000.00000 64 D18 -0.01099 0.08425 0.000001000.00000 65 D19 0.06201 -0.11450 0.000001000.00000 66 D20 0.05575 -0.13588 0.000001000.00000 67 D21 -0.00935 0.09235 0.000001000.00000 68 D22 0.00016 -0.09450 0.000001000.00000 69 D23 0.03890 -0.00779 0.000001000.00000 70 D24 0.08820 0.02719 0.000001000.00000 71 D25 -0.08824 0.03897 0.000001000.00000 72 D26 -0.04950 0.12569 0.000001000.00000 73 D27 -0.00020 0.16067 0.000001000.00000 74 D28 -0.03905 -0.01061 0.000001000.00000 75 D29 -0.00032 0.07610 0.000001000.00000 76 D30 0.04899 0.11108 0.000001000.00000 77 D31 -0.06078 -0.15069 0.000001000.00000 78 D32 -0.06246 -0.13945 0.000001000.00000 79 D33 0.01126 0.09653 0.000001000.00000 80 D34 0.00958 0.10776 0.000001000.00000 81 D35 -0.05370 -0.13944 0.000001000.00000 82 D36 -0.05539 -0.12821 0.000001000.00000 83 D37 -0.05986 -0.12979 0.000001000.00000 84 D38 0.01168 0.08676 0.000001000.00000 85 D39 -0.05375 -0.17006 0.000001000.00000 86 D40 -0.06198 -0.12674 0.000001000.00000 87 D41 0.00956 0.08980 0.000001000.00000 88 D42 -0.05587 -0.16702 0.000001000.00000 RFO step: Lambda0=5.211186502D-06 Lambda=-3.91696344D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01285220 RMS(Int)= 0.00014036 Iteration 2 RMS(Cart)= 0.00012717 RMS(Int)= 0.00005748 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62584 0.00024 0.00000 -0.00307 -0.00311 2.62273 R2 5.94731 -0.00131 0.00000 0.00701 0.00705 5.95437 R3 2.03408 -0.00016 0.00000 -0.00100 -0.00100 2.03308 R4 2.03011 -0.00019 0.00000 -0.00045 -0.00045 2.02966 R5 2.62599 0.00240 0.00000 -0.00005 -0.00010 2.62589 R6 2.03295 0.00002 0.00000 0.00008 0.00008 2.03303 R7 5.93978 -0.00167 0.00000 0.00307 0.00310 5.94288 R8 2.03385 -0.00008 0.00000 -0.00097 -0.00097 2.03288 R9 2.03000 0.00011 0.00000 0.00006 0.00006 2.03006 R10 2.62769 -0.00043 0.00000 -0.00406 -0.00411 2.62359 R11 2.03054 -0.00009 0.00000 -0.00064 -0.00064 2.02991 R12 2.03415 -0.00011 0.00000 -0.00106 -0.00106 2.03310 R13 2.62571 0.00241 0.00000 0.00028 0.00024 2.62594 R14 2.03306 0.00010 0.00000 0.00003 0.00003 2.03309 R15 2.02992 0.00012 0.00000 0.00016 0.00016 2.03008 R16 2.03343 0.00005 0.00000 -0.00066 -0.00066 2.03278 A1 1.01195 -0.00178 0.00000 -0.00998 -0.01000 1.00195 A2 2.06833 0.00127 0.00000 0.00938 0.00933 2.07766 A3 2.07812 -0.00027 0.00000 -0.00040 -0.00046 2.07766 A4 2.45474 -0.00051 0.00000 -0.01140 -0.01135 2.44339 A5 1.69631 0.00107 0.00000 0.00156 0.00155 1.69786 A6 1.98775 -0.00044 0.00000 0.00303 0.00292 1.99067 A7 2.10179 0.00015 0.00000 0.00309 0.00295 2.10474 A8 2.06346 -0.00010 0.00000 -0.00037 -0.00031 2.06315 A9 2.06328 0.00016 0.00000 -0.00066 -0.00060 2.06268 A10 1.02090 -0.00174 0.00000 -0.01349 -0.01351 1.00739 A11 2.07342 0.00109 0.00000 0.01076 0.01068 2.08410 A12 2.07092 -0.00009 0.00000 0.00269 0.00257 2.07349 A13 2.47085 -0.00070 0.00000 -0.00988 -0.00980 2.46105 A14 1.68081 0.00145 0.00000 0.00091 0.00092 1.68173 A15 1.98521 -0.00055 0.00000 0.00160 0.00143 1.98664 A16 1.01145 -0.00145 0.00000 -0.00364 -0.00361 1.00783 A17 1.70271 0.00045 0.00000 -0.00641 -0.00648 1.69623 A18 2.46141 -0.00078 0.00000 -0.01475 -0.01476 2.44666 A19 2.07583 -0.00040 0.00000 -0.00007 -0.00015 2.07568 A20 2.07005 0.00105 0.00000 0.00800 0.00799 2.07804 A21 1.98001 0.00020 0.00000 0.00866 0.00839 1.98840 A22 2.10285 -0.00020 0.00000 -0.00145 -0.00148 2.10137 A23 2.06112 0.00021 0.00000 0.00294 0.00292 2.06404 A24 2.06098 0.00024 0.00000 0.00255 0.00253 2.06351 A25 1.01893 -0.00160 0.00000 -0.00828 -0.00827 1.01066 A26 1.69610 0.00075 0.00000 -0.00459 -0.00460 1.69150 A27 2.44602 0.00030 0.00000 -0.00022 -0.00018 2.44584 A28 2.07601 -0.00033 0.00000 -0.00064 -0.00069 2.07531 A29 2.07706 0.00099 0.00000 0.00915 0.00913 2.08619 A30 1.98502 -0.00053 0.00000 0.00017 0.00012 1.98514 D1 0.74575 0.00152 0.00000 0.02507 0.02511 0.77086 D2 -2.04064 0.00084 0.00000 0.01876 0.01880 -2.02184 D3 3.08940 0.00021 0.00000 0.00682 0.00676 3.09616 D4 0.30301 -0.00047 0.00000 0.00051 0.00045 0.30347 D5 -0.64541 0.00107 0.00000 0.02942 0.02946 -0.61595 D6 2.85139 0.00039 0.00000 0.02311 0.02315 2.87454 D7 -3.13684 0.00013 0.00000 -0.00284 -0.00279 -3.13963 D8 1.05736 0.00068 0.00000 -0.00670 -0.00670 1.05067 D9 -1.41440 -0.00019 0.00000 0.00285 0.00286 -1.41154 D10 1.45009 -0.00015 0.00000 -0.01223 -0.01219 1.43790 D11 -0.63890 0.00039 0.00000 -0.01609 -0.01609 -0.65499 D12 -3.11066 -0.00047 0.00000 -0.00654 -0.00654 -3.11720 D13 -1.04400 -0.00050 0.00000 -0.00220 -0.00219 -1.04619 D14 -3.13298 0.00004 0.00000 -0.00606 -0.00609 -3.13907 D15 0.67844 -0.00082 0.00000 0.00349 0.00346 0.68190 D16 -0.74607 -0.00139 0.00000 -0.02335 -0.02336 -0.76942 D17 -3.10854 0.00006 0.00000 -0.00608 -0.00599 -3.11454 D18 0.63539 -0.00054 0.00000 -0.03317 -0.03322 0.60218 D19 2.04036 -0.00076 0.00000 -0.01698 -0.01699 2.02337 D20 -0.32212 0.00069 0.00000 0.00029 0.00037 -0.32175 D21 -2.86137 0.00009 0.00000 -0.02680 -0.02685 -2.88822 D22 -3.13814 0.00013 0.00000 0.00405 0.00399 -3.13415 D23 -1.05208 -0.00036 0.00000 0.00883 0.00877 -1.04331 D24 1.44970 -0.00030 0.00000 -0.01200 -0.01197 1.43772 D25 -1.43041 0.00018 0.00000 0.01039 0.01034 -1.42007 D26 0.65565 -0.00030 0.00000 0.01517 0.01513 0.67078 D27 -3.12576 -0.00024 0.00000 -0.00566 -0.00562 -3.13138 D28 1.05277 0.00078 0.00000 -0.00161 -0.00163 1.05114 D29 3.13883 0.00029 0.00000 0.00317 0.00316 -3.14120 D30 -0.64258 0.00035 0.00000 -0.01766 -0.01759 -0.66017 D31 0.74833 0.00124 0.00000 0.01661 0.01659 0.76493 D32 -2.02653 0.00046 0.00000 0.00381 0.00382 -2.02271 D33 -0.65286 0.00130 0.00000 0.02767 0.02772 -0.62514 D34 2.85546 0.00052 0.00000 0.01487 0.01495 2.87041 D35 3.09926 -0.00026 0.00000 -0.00420 -0.00429 3.09497 D36 0.32439 -0.00105 0.00000 -0.01700 -0.01707 0.30733 D37 -0.74715 -0.00111 0.00000 -0.01424 -0.01419 -0.76135 D38 0.64997 -0.00093 0.00000 -0.02552 -0.02551 0.62446 D39 -3.07868 -0.00087 0.00000 -0.00955 -0.00950 -3.08818 D40 2.02774 -0.00033 0.00000 -0.00136 -0.00134 2.02640 D41 -2.85832 -0.00015 0.00000 -0.01264 -0.01265 -2.87098 D42 -0.30379 -0.00008 0.00000 0.00333 0.00335 -0.30043 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.057667 0.001800 NO RMS Displacement 0.012848 0.001200 NO Predicted change in Energy=-1.952700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507124 -0.106805 0.453961 2 6 0 -1.129824 0.478650 -0.746507 3 6 0 -0.174926 -0.122752 -1.557290 4 6 0 0.177040 0.115990 1.558654 5 6 0 1.135393 -0.477270 0.748038 6 6 0 1.501699 0.113188 -0.455349 7 1 0 -2.217405 0.401283 1.082309 8 1 0 -1.326006 1.527383 -0.884649 9 1 0 1.339945 -1.524723 0.884006 10 1 0 1.540038 1.184977 -0.517425 11 1 0 2.209102 -0.383282 -1.095838 12 1 0 -1.551231 -1.177882 0.520533 13 1 0 0.121604 0.360218 -2.471653 14 1 0 -0.133419 -1.195366 -1.599827 15 1 0 0.136946 1.187852 1.616687 16 1 0 -0.121800 -0.381525 2.464560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387890 0.000000 3 C 2.412496 1.389562 0.000000 4 C 2.026424 2.674544 3.144835 0.000000 5 C 2.684516 2.877266 2.675286 1.388343 0.000000 6 C 3.150914 2.672686 2.020152 2.410589 1.389590 7 H 1.075859 2.129175 3.378434 2.457979 3.482075 8 H 2.120201 1.075831 2.121409 3.197015 3.569704 9 H 3.209553 3.573770 3.196918 2.121187 1.075865 10 H 3.449274 2.771198 2.394279 2.703812 2.127957 11 H 4.035921 3.466033 2.442213 3.380070 2.135782 12 H 1.074050 2.127692 2.706449 2.395562 2.785779 13 H 3.380841 2.134532 1.075755 4.038080 3.477868 14 H 2.700014 2.126807 1.074260 3.433954 2.763696 15 H 2.393958 2.773511 3.448054 1.074180 2.126988 16 H 2.457052 3.473754 4.030517 1.075868 2.129824 6 7 8 9 10 6 C 0.000000 7 H 4.034740 0.000000 8 H 3.190637 2.435491 0.000000 9 H 2.121977 4.050131 4.421627 0.000000 10 H 1.074270 4.158329 2.909691 3.057208 0.000000 11 H 1.075698 4.995381 4.023957 2.445016 1.800457 12 H 3.455371 1.803647 3.056751 2.934503 4.026959 13 H 2.455844 4.254796 2.444674 4.037053 2.551703 14 H 2.386578 3.753150 3.057304 2.906665 3.104526 15 H 2.703847 2.539138 2.917566 3.056483 2.554038 16 H 3.377330 2.629632 4.038718 2.437571 3.756044 11 12 13 14 15 11 H 0.000000 12 H 4.169430 0.000000 13 H 2.608314 3.757300 0.000000 14 H 2.529998 2.550769 1.801377 0.000000 15 H 3.757670 3.106154 4.171299 4.012330 0.000000 16 H 4.255531 2.541003 4.997562 4.145083 1.802438 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 1.012771 1.182741 -0.254842 2 6 0 1.408543 -0.035311 0.279904 3 6 0 0.945353 -1.228807 -0.260377 4 6 0 -0.948251 1.228818 0.253747 5 6 0 -1.413265 0.033637 -0.278044 6 6 0 -1.006016 -1.181070 0.260097 7 1 0 1.352762 2.091954 0.209064 8 1 0 1.795693 -0.048338 1.283576 9 1 0 -1.806121 0.040391 -1.279595 10 1 0 -0.852344 -1.253665 1.320837 11 1 0 -1.335568 -2.099059 -0.193576 12 1 0 0.861690 1.262202 -1.315240 13 1 0 1.244418 -2.161392 0.184701 14 1 0 0.779314 -1.287232 -1.320118 15 1 0 -0.791624 1.299643 1.314084 16 1 0 -1.243027 2.155446 -0.206645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904761 4.0339428 2.4726941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7830895480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.000063 0.002441 0.010102 Ang= -1.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619267469 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859613 0.000572789 -0.000031798 2 6 -0.000989982 -0.000162032 -0.001233458 3 6 0.000941972 -0.000314045 0.001470186 4 6 0.000480813 -0.000166001 0.000683921 5 6 0.000236882 -0.000225983 -0.000112709 6 6 -0.001137407 0.000258981 -0.001563542 7 1 -0.000250442 -0.000274668 -0.000109088 8 1 -0.000097988 -0.000013298 -0.000093849 9 1 -0.000220840 -0.000023919 -0.000123760 10 1 0.000017397 0.000016831 0.000120951 11 1 0.001047507 -0.000281813 0.001176355 12 1 -0.000130782 0.000024623 -0.000044685 13 1 -0.000325266 0.000449998 0.000114763 14 1 -0.000652247 -0.000004682 -0.000547282 15 1 -0.000066249 -0.000033444 0.000056362 16 1 0.000287021 0.000176662 0.000237632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563542 RMS 0.000567319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136806 RMS 0.000335986 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.20835 0.00702 0.00849 0.01137 0.01619 Eigenvalues --- 0.01856 0.02018 0.02107 0.02224 0.02457 Eigenvalues --- 0.02595 0.02840 0.03917 0.04521 0.05271 Eigenvalues --- 0.05407 0.06407 0.06991 0.07178 0.07360 Eigenvalues --- 0.07859 0.09541 0.11241 0.12995 0.13991 Eigenvalues --- 0.14331 0.15594 0.28262 0.37307 0.37869 Eigenvalues --- 0.38267 0.38334 0.38546 0.38628 0.38718 Eigenvalues --- 0.38776 0.38801 0.38953 0.39276 0.40046 Eigenvalues --- 0.50250 0.543401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A1 A16 A10 R13 1 0.26594 -0.25352 -0.24855 0.23661 0.20096 R5 R10 R1 D3 D4 1 0.19641 -0.18863 -0.18422 -0.16717 -0.15983 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03257 -0.18422 0.00097 -0.20835 2 R2 -0.65902 -0.03230 -0.00013 0.00702 3 R3 0.00172 -0.00055 -0.00011 0.00849 4 R4 0.00143 0.00171 -0.00037 0.01137 5 R5 -0.03275 0.19641 -0.00001 0.01619 6 R6 0.00000 0.00061 -0.00011 0.01856 7 R7 0.65835 0.07420 0.00005 0.02018 8 R8 -0.00172 -0.00104 0.00014 0.02107 9 R9 -0.00143 0.00122 0.00040 0.02224 10 R10 -0.03237 -0.18863 0.00022 0.02457 11 R11 -0.00143 -0.00111 -0.00042 0.02595 12 R12 -0.00173 -0.00350 -0.00062 0.02840 13 R13 0.03230 0.20096 -0.00099 0.03917 14 R14 0.00000 -0.00010 0.00001 0.04521 15 R15 0.00143 0.00089 0.00030 0.05271 16 R16 0.00172 -0.00038 -0.00024 0.05407 17 A1 0.07335 -0.25352 -0.00011 0.06407 18 A2 -0.00169 0.14387 0.00008 0.06991 19 A3 -0.01423 -0.00645 -0.00036 0.07178 20 A4 -0.01725 0.04085 -0.00043 0.07360 21 A5 0.00886 -0.01226 0.00042 0.07859 22 A6 -0.01565 -0.01440 0.00066 0.09541 23 A7 -0.00004 0.02287 -0.00048 0.11241 24 A8 0.00812 0.03372 0.00071 0.12995 25 A9 -0.00814 -0.05544 0.00060 0.13991 26 A10 -0.07327 0.23661 -0.00041 0.14331 27 A11 0.00275 -0.09378 0.00055 0.15594 28 A12 0.01361 -0.01067 -0.00062 0.28262 29 A13 0.01751 -0.04446 0.00024 0.37307 30 A14 -0.00876 0.02326 0.00006 0.37869 31 A15 0.01561 -0.01123 0.00016 0.38267 32 A16 -0.07335 -0.24855 0.00005 0.38334 33 A17 -0.00908 -0.05845 -0.00013 0.38546 34 A18 0.01747 0.07037 0.00005 0.38628 35 A19 0.01444 -0.00524 -0.00001 0.38718 36 A20 0.00184 0.12589 -0.00008 0.38776 37 A21 0.01577 0.00920 0.00009 0.38801 38 A22 -0.00013 -0.01275 0.00017 0.38953 39 A23 -0.00832 0.04037 0.00015 0.39276 40 A24 0.00840 -0.03032 -0.00012 0.40046 41 A25 0.07345 0.26594 -0.00190 0.50250 42 A26 0.00880 0.02255 0.00043 0.54340 43 A27 -0.01791 -0.05423 0.000001000.00000 44 A28 -0.01438 -0.01523 0.000001000.00000 45 A29 -0.00137 -0.11011 0.000001000.00000 46 A30 -0.01587 -0.00227 0.000001000.00000 47 D1 0.06194 -0.12412 0.000001000.00000 48 D2 0.06373 -0.11677 0.000001000.00000 49 D3 0.05370 -0.16717 0.000001000.00000 50 D4 0.05549 -0.15983 0.000001000.00000 51 D5 -0.01108 0.06116 0.000001000.00000 52 D6 -0.00928 0.06850 0.000001000.00000 53 D7 0.00006 -0.07101 0.000001000.00000 54 D8 0.03931 0.02076 0.000001000.00000 55 D9 0.08757 0.07047 0.000001000.00000 56 D10 -0.08736 -0.00276 0.000001000.00000 57 D11 -0.04811 0.08901 0.000001000.00000 58 D12 0.00015 0.13872 0.000001000.00000 59 D13 -0.03921 -0.01466 0.000001000.00000 60 D14 0.00004 0.07711 0.000001000.00000 61 D15 0.04830 0.12683 0.000001000.00000 62 D16 0.06223 -0.13695 0.000001000.00000 63 D17 0.05472 -0.15535 0.000001000.00000 64 D18 -0.01047 0.06583 0.000001000.00000 65 D19 0.06361 -0.12691 0.000001000.00000 66 D20 0.05610 -0.14532 0.000001000.00000 67 D21 -0.00909 0.07587 0.000001000.00000 68 D22 0.00039 -0.08876 0.000001000.00000 69 D23 0.03955 -0.00308 0.000001000.00000 70 D24 0.08787 0.01784 0.000001000.00000 71 D25 -0.08788 0.05027 0.000001000.00000 72 D26 -0.04872 0.13595 0.000001000.00000 73 D27 -0.00040 0.15688 0.000001000.00000 74 D28 -0.03936 -0.00389 0.000001000.00000 75 D29 -0.00020 0.08179 0.000001000.00000 76 D30 0.04812 0.10271 0.000001000.00000 77 D31 -0.06220 -0.14847 0.000001000.00000 78 D32 -0.06371 -0.13407 0.000001000.00000 79 D33 0.01056 0.09557 0.000001000.00000 80 D34 0.00906 0.10998 0.000001000.00000 81 D35 -0.05424 -0.14913 0.000001000.00000 82 D36 -0.05574 -0.13473 0.000001000.00000 83 D37 -0.06152 -0.12974 0.000001000.00000 84 D38 0.01101 0.09285 0.000001000.00000 85 D39 -0.05432 -0.15082 0.000001000.00000 86 D40 -0.06334 -0.13012 0.000001000.00000 87 D41 0.00919 0.09248 0.000001000.00000 88 D42 -0.05614 -0.15119 0.000001000.00000 RFO step: Lambda0=4.559356905D-06 Lambda=-1.07030453D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00607775 RMS(Int)= 0.00005158 Iteration 2 RMS(Cart)= 0.00004039 RMS(Int)= 0.00001908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62273 -0.00069 0.00000 0.00209 0.00209 2.62482 R2 5.95437 0.00052 0.00000 -0.00678 -0.00678 5.94758 R3 2.03308 -0.00003 0.00000 0.00030 0.00030 2.03337 R4 2.02966 -0.00002 0.00000 0.00040 0.00040 2.03006 R5 2.62589 -0.00096 0.00000 -0.00045 -0.00045 2.62544 R6 2.03303 0.00002 0.00000 0.00004 0.00004 2.03306 R7 5.94288 0.00072 0.00000 0.00719 0.00720 5.95008 R8 2.03288 0.00001 0.00000 0.00032 0.00032 2.03320 R9 2.03006 0.00000 0.00000 -0.00005 -0.00005 2.03001 R10 2.62359 -0.00020 0.00000 0.00121 0.00121 2.62480 R11 2.02991 -0.00003 0.00000 0.00008 0.00008 2.02998 R12 2.03310 0.00004 0.00000 0.00022 0.00022 2.03331 R13 2.62594 -0.00005 0.00000 -0.00044 -0.00044 2.62550 R14 2.03309 -0.00003 0.00000 -0.00001 -0.00001 2.03308 R15 2.03008 0.00001 0.00000 -0.00009 -0.00009 2.02999 R16 2.03278 0.00012 0.00000 0.00046 0.00046 2.03324 A1 1.00195 0.00025 0.00000 0.00505 0.00505 1.00700 A2 2.07766 -0.00012 0.00000 -0.00107 -0.00110 2.07655 A3 2.07766 0.00003 0.00000 -0.00232 -0.00234 2.07532 A4 2.44339 0.00036 0.00000 0.00714 0.00714 2.45053 A5 1.69786 -0.00022 0.00000 -0.00158 -0.00158 1.69629 A6 1.99067 -0.00009 0.00000 -0.00287 -0.00289 1.98777 A7 2.10474 -0.00036 0.00000 -0.00156 -0.00157 2.10317 A8 2.06315 0.00013 0.00000 -0.00007 -0.00007 2.06308 A9 2.06268 0.00014 0.00000 -0.00010 -0.00011 2.06257 A10 1.00739 0.00114 0.00000 0.00170 0.00171 1.00911 A11 2.08410 -0.00091 0.00000 -0.00483 -0.00486 2.07924 A12 2.07349 0.00019 0.00000 0.00094 0.00090 2.07440 A13 2.46105 -0.00026 0.00000 -0.00600 -0.00602 2.45503 A14 1.68173 0.00001 0.00000 0.01064 0.01065 1.69238 A15 1.98664 0.00023 0.00000 -0.00110 -0.00110 1.98555 A16 1.00783 -0.00009 0.00000 -0.00108 -0.00107 1.00676 A17 1.69623 -0.00007 0.00000 -0.00258 -0.00259 1.69364 A18 2.44666 0.00030 0.00000 0.00649 0.00649 2.45314 A19 2.07568 -0.00006 0.00000 -0.00004 -0.00004 2.07563 A20 2.07804 0.00014 0.00000 -0.00219 -0.00217 2.07586 A21 1.98840 -0.00016 0.00000 0.00002 0.00001 1.98841 A22 2.10137 0.00019 0.00000 0.00232 0.00231 2.10368 A23 2.06404 0.00001 0.00000 -0.00130 -0.00130 2.06274 A24 2.06351 -0.00014 0.00000 -0.00068 -0.00068 2.06283 A25 1.01066 0.00077 0.00000 -0.00124 -0.00121 1.00945 A26 1.69150 -0.00013 0.00000 0.00051 0.00047 1.69197 A27 2.44584 0.00021 0.00000 0.00935 0.00932 2.45516 A28 2.07531 0.00010 0.00000 -0.00049 -0.00051 2.07480 A29 2.08619 -0.00071 0.00000 -0.00686 -0.00680 2.07938 A30 1.98514 0.00012 0.00000 0.00026 0.00015 1.98529 D1 0.77086 -0.00046 0.00000 -0.00718 -0.00718 0.76368 D2 -2.02184 -0.00020 0.00000 -0.00162 -0.00162 -2.02346 D3 3.09616 0.00006 0.00000 0.00256 0.00256 3.09872 D4 0.30347 0.00031 0.00000 0.00813 0.00812 0.31158 D5 -0.61595 -0.00031 0.00000 -0.01022 -0.01021 -0.62616 D6 2.87454 -0.00006 0.00000 -0.00465 -0.00465 2.86989 D7 -3.13963 0.00002 0.00000 -0.00178 -0.00176 -3.14139 D8 1.05067 -0.00001 0.00000 -0.00113 -0.00111 1.04956 D9 -1.41154 -0.00038 0.00000 -0.01845 -0.01847 -1.43001 D10 1.43790 0.00010 0.00000 -0.00223 -0.00222 1.43567 D11 -0.65499 0.00007 0.00000 -0.00158 -0.00157 -0.65655 D12 -3.11720 -0.00029 0.00000 -0.01889 -0.01893 -3.13613 D13 -1.04619 0.00014 0.00000 -0.00466 -0.00464 -1.05083 D14 -3.13907 0.00011 0.00000 -0.00400 -0.00399 3.14013 D15 0.68190 -0.00025 0.00000 -0.02132 -0.02135 0.66055 D16 -0.76942 0.00018 0.00000 0.00564 0.00563 -0.76379 D17 -3.11454 0.00000 0.00000 0.01093 0.01091 -3.10363 D18 0.60218 0.00083 0.00000 0.02066 0.02067 0.62284 D19 2.02337 -0.00007 0.00000 0.00009 0.00008 2.02345 D20 -0.32175 -0.00026 0.00000 0.00537 0.00536 -0.31639 D21 -2.88822 0.00058 0.00000 0.01511 0.01511 -2.87311 D22 -3.13415 0.00006 0.00000 -0.00625 -0.00625 -3.14040 D23 -1.04331 0.00006 0.00000 -0.00437 -0.00437 -1.04767 D24 1.43772 0.00009 0.00000 0.00157 0.00158 1.43930 D25 -1.42007 0.00000 0.00000 -0.00952 -0.00951 -1.42958 D26 0.67078 0.00000 0.00000 -0.00763 -0.00763 0.66315 D27 -3.13138 0.00002 0.00000 -0.00169 -0.00168 -3.13306 D28 1.05114 0.00011 0.00000 0.00011 0.00009 1.05123 D29 -3.14120 0.00011 0.00000 0.00199 0.00198 -3.13922 D30 -0.66017 0.00013 0.00000 0.00793 0.00793 -0.65225 D31 0.76493 -0.00007 0.00000 -0.00180 -0.00180 0.76312 D32 -2.02271 -0.00022 0.00000 -0.00268 -0.00268 -2.02539 D33 -0.62514 0.00004 0.00000 0.00243 0.00243 -0.62271 D34 2.87041 -0.00010 0.00000 0.00155 0.00155 2.87196 D35 3.09497 0.00023 0.00000 0.00653 0.00652 3.10148 D36 0.30733 0.00008 0.00000 0.00564 0.00564 0.31296 D37 -0.76135 -0.00028 0.00000 -0.00235 -0.00234 -0.76368 D38 0.62446 -0.00001 0.00000 -0.00212 -0.00214 0.62233 D39 -3.08818 -0.00091 0.00000 -0.01554 -0.01551 -3.10369 D40 2.02640 -0.00010 0.00000 -0.00159 -0.00158 2.02482 D41 -2.87098 0.00017 0.00000 -0.00136 -0.00138 -2.87236 D42 -0.30043 -0.00074 0.00000 -0.01478 -0.01476 -0.31519 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.023779 0.001800 NO RMS Displacement 0.006084 0.001200 NO Predicted change in Energy=-5.143213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503725 -0.107587 0.454992 2 6 0 -1.133516 0.477672 -0.749053 3 6 0 -0.175780 -0.120181 -1.558700 4 6 0 0.177685 0.118425 1.560932 5 6 0 1.133971 -0.477457 0.748700 6 6 0 1.501019 0.108791 -0.456248 7 1 0 -2.218470 0.396607 1.081679 8 1 0 -1.333534 1.525626 -0.887758 9 1 0 1.336662 -1.524985 0.886828 10 1 0 1.540184 1.180336 -0.521149 11 1 0 2.218143 -0.389870 -1.084518 12 1 0 -1.547776 -1.178991 0.519717 13 1 0 0.120023 0.370091 -2.469604 14 1 0 -0.138504 -1.192424 -1.612410 15 1 0 0.138061 1.190487 1.616276 16 1 0 -0.114412 -0.376605 2.470526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388995 0.000000 3 C 2.412167 1.389322 0.000000 4 C 2.025173 2.680361 3.148646 0.000000 5 C 2.679647 2.880457 2.677160 1.388985 0.000000 6 C 3.147326 2.676300 2.019772 2.412534 1.389356 7 H 1.076016 2.129619 3.378055 2.459397 3.480478 8 H 2.121162 1.075850 2.121141 3.203136 3.574761 9 H 3.203639 3.576105 3.200244 2.120953 1.075862 10 H 3.446299 2.773868 2.390060 2.705386 2.127393 11 H 4.037582 3.478330 2.455289 3.379384 2.131616 12 H 1.074261 2.127422 2.706154 2.396797 2.781430 13 H 3.379052 2.131485 1.075924 4.038797 3.479067 14 H 2.704598 2.127124 1.074234 3.447956 2.775827 15 H 2.393541 2.778452 3.449176 1.074220 2.127572 16 H 2.462710 3.483397 4.037843 1.075982 2.129159 6 7 8 9 10 6 C 0.000000 7 H 4.035177 0.000000 8 H 3.198173 2.436489 0.000000 9 H 2.121342 4.045918 4.425532 0.000000 10 H 1.074223 4.160621 2.917512 3.056564 0.000000 11 H 1.075943 4.999449 4.040079 2.439611 1.800710 12 H 3.450513 1.802260 3.056442 2.928220 4.023098 13 H 2.455408 4.252160 2.439329 4.041926 2.543586 14 H 2.391215 3.756248 3.056307 2.921114 3.104647 15 H 2.706118 2.543478 2.923713 3.056554 2.556293 16 H 3.378051 2.637009 4.047569 2.435670 3.756577 11 12 13 14 15 11 H 0.000000 12 H 4.168744 0.000000 13 H 2.626425 3.757293 0.000000 14 H 2.544906 2.555816 1.800853 0.000000 15 H 3.757466 3.107879 4.167468 4.022334 0.000000 16 H 4.251979 2.550297 5.001740 4.163714 1.802571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971068 1.212803 -0.256385 2 6 0 1.413118 0.009256 0.277819 3 6 0 0.985137 -1.199323 -0.257330 4 6 0 -0.988155 1.199950 0.256066 5 6 0 -1.413237 -0.009962 -0.277503 6 6 0 -0.967948 -1.212499 0.257224 7 1 0 1.286428 2.133754 0.202098 8 1 0 1.804305 0.010938 1.280028 9 1 0 -1.806245 -0.013606 -1.279007 10 1 0 -0.810729 -1.282144 1.317595 11 1 0 -1.283599 -2.136056 -0.195610 12 1 0 0.817986 1.285018 -1.317227 13 1 0 1.313444 -2.118315 0.195749 14 1 0 0.830218 -1.270769 -1.317931 15 1 0 -0.832229 1.274058 1.316323 16 1 0 -1.319471 2.115768 -0.201366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906094 4.0288189 2.4697291 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7092872086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.000229 -0.000210 -0.015865 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319888 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255004 0.000254887 -0.000373529 2 6 -0.000150488 0.000050943 0.000458602 3 6 0.000770183 -0.000454624 0.000143942 4 6 0.000513257 -0.000259046 -0.000274546 5 6 -0.000234882 -0.000003890 0.000285244 6 6 -0.000467741 0.000409035 -0.000767687 7 1 -0.000051200 -0.000148022 -0.000010475 8 1 -0.000003417 0.000012187 0.000034003 9 1 -0.000006218 0.000006112 -0.000007163 10 1 0.000153598 0.000048680 0.000182403 11 1 0.000095487 -0.000174918 0.000215658 12 1 0.000165069 0.000071779 0.000134145 13 1 -0.000190952 0.000160254 -0.000009869 14 1 -0.000138621 -0.000052125 -0.000057468 15 1 0.000006614 -0.000069820 0.000065360 16 1 -0.000205685 0.000148567 -0.000018620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770183 RMS 0.000259281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493434 RMS 0.000131956 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20920 0.00653 0.01011 0.01253 0.01602 Eigenvalues --- 0.01868 0.02039 0.02063 0.02270 0.02458 Eigenvalues --- 0.02570 0.02967 0.03742 0.04497 0.05171 Eigenvalues --- 0.05422 0.06411 0.07009 0.07182 0.07345 Eigenvalues --- 0.07779 0.09382 0.11425 0.13100 0.14056 Eigenvalues --- 0.14349 0.15545 0.28214 0.37269 0.37867 Eigenvalues --- 0.38268 0.38335 0.38548 0.38629 0.38718 Eigenvalues --- 0.38777 0.38801 0.38953 0.39243 0.40018 Eigenvalues --- 0.50289 0.543411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A1 A16 A10 R13 1 0.26390 -0.25024 -0.24523 0.23595 0.19942 R5 R10 R1 D3 D39 1 0.19278 -0.19003 -0.18410 -0.16610 -0.16467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03260 -0.18410 0.00084 -0.20920 2 R2 -0.65869 -0.02846 -0.00011 0.00653 3 R3 0.00172 -0.00049 0.00004 0.01011 4 R4 0.00143 0.00226 0.00008 0.01253 5 R5 -0.03254 0.19278 0.00009 0.01602 6 R6 0.00000 0.00069 0.00000 0.01868 7 R7 0.65885 0.07592 0.00012 0.02039 8 R8 -0.00172 -0.00078 -0.00009 0.02063 9 R9 -0.00143 0.00131 -0.00006 0.02270 10 R10 -0.03259 -0.19003 0.00000 0.02458 11 R11 -0.00143 -0.00090 -0.00006 0.02570 12 R12 -0.00172 -0.00354 0.00010 0.02967 13 R13 0.03250 0.19942 0.00019 0.03742 14 R14 0.00000 0.00000 -0.00001 0.04497 15 R15 0.00143 0.00083 0.00011 0.05171 16 R16 0.00172 0.00028 -0.00006 0.05422 17 A1 0.07346 -0.25024 0.00001 0.06411 18 A2 -0.00228 0.14701 -0.00010 0.07009 19 A3 -0.01448 -0.00706 0.00001 0.07182 20 A4 -0.01712 0.04110 -0.00012 0.07345 21 A5 0.00893 -0.01536 0.00009 0.07779 22 A6 -0.01567 -0.01417 0.00011 0.09382 23 A7 -0.00005 0.01905 -0.00055 0.11425 24 A8 0.00847 0.03404 0.00009 0.13100 25 A9 -0.00841 -0.05528 0.00017 0.14056 26 A10 -0.07340 0.23595 -0.00015 0.14349 27 A11 0.00247 -0.09562 -0.00023 0.15545 28 A12 0.01439 -0.01323 0.00005 0.28214 29 A13 0.01719 -0.05300 -0.00023 0.37269 30 A14 -0.00887 0.04222 -0.00003 0.37867 31 A15 0.01569 -0.01624 0.00000 0.38268 32 A16 -0.07329 -0.24523 -0.00001 0.38335 33 A17 -0.00884 -0.06833 -0.00003 0.38548 34 A18 0.01696 0.07273 0.00002 0.38629 35 A19 0.01436 -0.00532 0.00000 0.38718 36 A20 0.00238 0.12922 0.00000 0.38777 37 A21 0.01566 0.01122 0.00004 0.38801 38 A22 0.00001 -0.00986 0.00004 0.38953 39 A23 -0.00840 0.03980 -0.00026 0.39243 40 A24 0.00840 -0.03210 0.00017 0.40018 41 A25 0.07338 0.26390 0.00028 0.50289 42 A26 0.00883 0.02487 -0.00009 0.54341 43 A27 -0.01720 -0.04326 0.000001000.00000 44 A28 -0.01437 -0.01475 0.000001000.00000 45 A29 -0.00245 -0.11836 0.000001000.00000 46 A30 -0.01569 -0.00501 0.000001000.00000 47 D1 0.06182 -0.12416 0.000001000.00000 48 D2 0.06344 -0.10611 0.000001000.00000 49 D3 0.05399 -0.16610 0.000001000.00000 50 D4 0.05562 -0.14805 0.000001000.00000 51 D5 -0.01086 0.06095 0.000001000.00000 52 D6 -0.00924 0.07900 0.000001000.00000 53 D7 -0.00002 -0.08353 0.000001000.00000 54 D8 0.03923 0.00875 0.000001000.00000 55 D9 0.08782 0.04366 0.000001000.00000 56 D10 -0.08769 -0.02122 0.000001000.00000 57 D11 -0.04844 0.07107 0.000001000.00000 58 D12 0.00015 0.10598 0.000001000.00000 59 D13 -0.03919 -0.02778 0.000001000.00000 60 D14 0.00006 0.06451 0.000001000.00000 61 D15 0.04865 0.09942 0.000001000.00000 62 D16 0.06160 -0.14043 0.000001000.00000 63 D17 0.05414 -0.14864 0.000001000.00000 64 D18 -0.01090 0.08681 0.000001000.00000 65 D19 0.06333 -0.14076 0.000001000.00000 66 D20 0.05587 -0.14898 0.000001000.00000 67 D21 -0.00918 0.08647 0.000001000.00000 68 D22 -0.00010 -0.09243 0.000001000.00000 69 D23 0.03923 0.00047 0.000001000.00000 70 D24 0.08774 0.00971 0.000001000.00000 71 D25 -0.08794 0.04472 0.000001000.00000 72 D26 -0.04861 0.13762 0.000001000.00000 73 D27 -0.00010 0.14686 0.000001000.00000 74 D28 -0.03936 0.00307 0.000001000.00000 75 D29 -0.00003 0.09597 0.000001000.00000 76 D30 0.04848 0.10521 0.000001000.00000 77 D31 -0.06173 -0.15150 0.000001000.00000 78 D32 -0.06339 -0.13844 0.000001000.00000 79 D33 0.01094 0.10469 0.000001000.00000 80 D34 0.00929 0.11776 0.000001000.00000 81 D35 -0.05387 -0.14805 0.000001000.00000 82 D36 -0.05553 -0.13499 0.000001000.00000 83 D37 -0.06165 -0.13245 0.000001000.00000 84 D38 0.01083 0.09146 0.000001000.00000 85 D39 -0.05422 -0.16467 0.000001000.00000 86 D40 -0.06331 -0.13131 0.000001000.00000 87 D41 0.00918 0.09260 0.000001000.00000 88 D42 -0.05588 -0.16353 0.000001000.00000 RFO step: Lambda0=3.406838017D-06 Lambda=-1.05358449D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288120 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62482 -0.00030 0.00000 0.00029 0.00030 2.62512 R2 5.94758 -0.00007 0.00000 -0.00198 -0.00198 5.94560 R3 2.03337 -0.00004 0.00000 -0.00007 -0.00007 2.03331 R4 2.03006 -0.00007 0.00000 -0.00003 -0.00003 2.03003 R5 2.62544 0.00049 0.00000 0.00035 0.00035 2.62579 R6 2.03306 0.00001 0.00000 0.00003 0.00003 2.03309 R7 5.95008 -0.00025 0.00000 -0.00246 -0.00246 5.94762 R8 2.03320 0.00003 0.00000 0.00008 0.00008 2.03328 R9 2.03001 0.00005 0.00000 0.00004 0.00004 2.03005 R10 2.62480 -0.00034 0.00000 0.00024 0.00024 2.62504 R11 2.02998 -0.00007 0.00000 0.00000 0.00000 2.02998 R12 2.03331 -0.00003 0.00000 -0.00002 -0.00002 2.03329 R13 2.62550 0.00034 0.00000 -0.00004 -0.00004 2.62547 R14 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03308 R15 2.02999 0.00004 0.00000 0.00006 0.00006 2.03005 R16 2.03324 0.00002 0.00000 0.00005 0.00005 2.03329 A1 1.00700 -0.00033 0.00000 0.00104 0.00103 1.00803 A2 2.07655 0.00027 0.00000 0.00095 0.00094 2.07749 A3 2.07532 -0.00005 0.00000 -0.00128 -0.00128 2.07404 A4 2.45053 0.00017 0.00000 0.00514 0.00514 2.45567 A5 1.69629 -0.00003 0.00000 -0.00421 -0.00420 1.69208 A6 1.98777 -0.00011 0.00000 -0.00059 -0.00058 1.98719 A7 2.10317 0.00000 0.00000 -0.00038 -0.00038 2.10279 A8 2.06308 -0.00002 0.00000 0.00003 0.00003 2.06311 A9 2.06257 0.00003 0.00000 0.00026 0.00026 2.06283 A10 1.00911 0.00018 0.00000 -0.00086 -0.00086 1.00824 A11 2.07924 -0.00018 0.00000 -0.00165 -0.00166 2.07759 A12 2.07440 0.00002 0.00000 0.00007 0.00007 2.07446 A13 2.45503 -0.00009 0.00000 -0.00092 -0.00092 2.45411 A14 1.69238 0.00005 0.00000 0.00161 0.00161 1.69399 A15 1.98555 0.00007 0.00000 0.00094 0.00094 1.98649 A16 1.00676 -0.00032 0.00000 0.00023 0.00023 1.00699 A17 1.69364 0.00010 0.00000 0.00054 0.00054 1.69418 A18 2.45314 0.00004 0.00000 0.00045 0.00045 2.45359 A19 2.07563 -0.00005 0.00000 -0.00082 -0.00082 2.07481 A20 2.07586 0.00027 0.00000 0.00093 0.00093 2.07680 A21 1.98841 -0.00013 0.00000 -0.00090 -0.00090 1.98751 A22 2.10368 -0.00001 0.00000 -0.00034 -0.00034 2.10334 A23 2.06274 0.00003 0.00000 -0.00021 -0.00021 2.06252 A24 2.06283 -0.00002 0.00000 -0.00005 -0.00005 2.06278 A25 1.00945 0.00016 0.00000 -0.00173 -0.00173 1.00772 A26 1.69197 0.00008 0.00000 0.00412 0.00411 1.69608 A27 2.45516 -0.00009 0.00000 -0.00127 -0.00128 2.45388 A28 2.07480 0.00004 0.00000 -0.00068 -0.00068 2.07412 A29 2.07938 -0.00022 0.00000 -0.00201 -0.00202 2.07736 A30 1.98529 0.00007 0.00000 0.00053 0.00053 1.98582 D1 0.76368 -0.00006 0.00000 -0.00129 -0.00129 0.76239 D2 -2.02346 -0.00010 0.00000 -0.00104 -0.00104 -2.02450 D3 3.09872 0.00000 0.00000 0.00468 0.00469 3.10341 D4 0.31158 -0.00004 0.00000 0.00493 0.00494 0.31652 D5 -0.62616 0.00016 0.00000 0.00279 0.00279 -0.62337 D6 2.86989 0.00012 0.00000 0.00304 0.00303 2.87292 D7 -3.14139 0.00007 0.00000 -0.00064 -0.00064 3.14115 D8 1.04956 0.00010 0.00000 0.00248 0.00249 1.05205 D9 -1.43001 -0.00007 0.00000 -0.00535 -0.00534 -1.43535 D10 1.43567 0.00008 0.00000 -0.00094 -0.00094 1.43473 D11 -0.65655 0.00012 0.00000 0.00219 0.00219 -0.65437 D12 -3.13613 -0.00006 0.00000 -0.00564 -0.00564 3.14142 D13 -1.05083 0.00010 0.00000 0.00035 0.00035 -1.05048 D14 3.14013 0.00013 0.00000 0.00348 0.00348 -3.13958 D15 0.66055 -0.00004 0.00000 -0.00435 -0.00435 0.65620 D16 -0.76379 -0.00011 0.00000 0.00054 0.00054 -0.76325 D17 -3.10363 -0.00010 0.00000 0.00123 0.00123 -3.10240 D18 0.62284 0.00006 0.00000 0.00210 0.00210 0.62494 D19 2.02345 -0.00008 0.00000 0.00025 0.00025 2.02370 D20 -0.31639 -0.00006 0.00000 0.00094 0.00093 -0.31546 D21 -2.87311 0.00009 0.00000 0.00181 0.00181 -2.87130 D22 -3.14040 0.00004 0.00000 -0.00264 -0.00264 3.14014 D23 -1.04767 -0.00001 0.00000 -0.00404 -0.00404 -1.05171 D24 1.43930 -0.00002 0.00000 -0.00422 -0.00422 1.43508 D25 -1.42958 -0.00001 0.00000 -0.00592 -0.00592 -1.43550 D26 0.66315 -0.00006 0.00000 -0.00731 -0.00731 0.65584 D27 -3.13306 -0.00007 0.00000 -0.00750 -0.00750 -3.14056 D28 1.05123 0.00009 0.00000 -0.00185 -0.00185 1.04938 D29 -3.13922 0.00004 0.00000 -0.00325 -0.00325 3.14071 D30 -0.65225 0.00003 0.00000 -0.00344 -0.00344 -0.65568 D31 0.76312 -0.00002 0.00000 0.00032 0.00032 0.76344 D32 -2.02539 -0.00002 0.00000 0.00222 0.00222 -2.02318 D33 -0.62271 0.00002 0.00000 -0.00119 -0.00119 -0.62390 D34 2.87196 0.00003 0.00000 0.00071 0.00071 2.87267 D35 3.10148 -0.00012 0.00000 0.00057 0.00057 3.10205 D36 0.31296 -0.00011 0.00000 0.00246 0.00246 0.31543 D37 -0.76368 -0.00010 0.00000 -0.00095 -0.00095 -0.76463 D38 0.62233 0.00008 0.00000 0.00399 0.00398 0.62631 D39 -3.10369 -0.00010 0.00000 0.00018 0.00018 -3.10351 D40 2.02482 -0.00010 0.00000 -0.00288 -0.00288 2.02194 D41 -2.87236 0.00008 0.00000 0.00205 0.00205 -2.87031 D42 -0.31519 -0.00009 0.00000 -0.00175 -0.00175 -0.31694 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.012131 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-3.565137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501978 -0.108465 0.456183 2 6 0 -1.133897 0.477497 -0.748353 3 6 0 -0.175866 -0.119275 -1.558766 4 6 0 0.176655 0.120426 1.559575 5 6 0 1.132655 -0.477366 0.748195 6 6 0 1.501167 0.108129 -0.456650 7 1 0 -2.220066 0.391669 1.082242 8 1 0 -1.335502 1.525202 -0.886750 9 1 0 1.332163 -1.525560 0.885876 10 1 0 1.545278 1.179610 -0.519972 11 1 0 2.217952 -0.393369 -1.083094 12 1 0 -1.541357 -1.180070 0.520330 13 1 0 0.118194 0.373106 -2.469144 14 1 0 -0.138333 -1.191463 -1.613823 15 1 0 0.140080 1.192606 1.614727 16 1 0 -0.117112 -0.372742 2.469631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389152 0.000000 3 C 2.412200 1.389506 0.000000 4 C 2.021799 2.677980 3.147344 0.000000 5 C 2.676312 2.879006 2.676289 1.389110 0.000000 6 C 3.146276 2.676767 2.019606 2.412394 1.389337 7 H 1.075980 2.130307 3.378570 2.458798 3.479590 8 H 2.121332 1.075864 2.121477 3.200706 3.574230 9 H 3.197678 3.572729 3.198134 2.120928 1.075857 10 H 3.449316 2.779046 2.393435 2.705460 2.126987 11 H 4.035892 3.479274 2.455964 3.378547 2.130387 12 H 1.074245 2.126760 2.704162 2.392255 2.774177 13 H 3.378521 2.130669 1.075964 4.037058 3.479037 14 H 2.705058 2.127348 1.074256 3.448293 2.775694 15 H 2.394026 2.778227 3.448465 1.074220 2.127179 16 H 2.457980 3.480256 4.036790 1.075972 2.129837 6 7 8 9 10 6 C 0.000000 7 H 4.036850 0.000000 8 H 3.199964 2.438089 0.000000 9 H 2.121291 4.041368 4.423323 0.000000 10 H 1.074256 4.167224 2.924526 3.056103 0.000000 11 H 1.075971 5.000097 4.043081 2.437893 1.801071 12 H 3.445417 1.801875 3.056263 2.917208 4.022143 13 H 2.456207 4.252075 2.438140 4.041634 2.546819 14 H 2.390805 3.756153 3.056487 2.919328 3.106934 15 H 2.705412 2.548593 2.923243 3.056257 2.555717 16 H 3.378341 2.632791 4.043755 2.436733 3.756470 11 12 13 14 15 11 H 0.000000 12 H 4.162004 0.000000 13 H 2.630133 3.755452 0.000000 14 H 2.543759 2.554059 1.801459 0.000000 15 H 3.756476 3.107173 4.165340 4.023038 0.000000 16 H 4.251448 2.545589 5.000315 4.164775 1.802033 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972537 1.209749 -0.257047 2 6 0 1.412864 0.005672 0.277795 3 6 0 0.981558 -1.202434 -0.256229 4 6 0 -0.982714 1.202485 0.257354 5 6 0 -1.411963 -0.005310 -0.278000 6 6 0 -0.971889 -1.209884 0.256409 7 1 0 1.293193 2.131077 0.196901 8 1 0 1.804970 0.007401 1.279660 9 1 0 -1.802017 -0.006479 -1.280659 10 1 0 -0.820040 -1.281299 1.317479 11 1 0 -1.291455 -2.130821 -0.199076 12 1 0 0.816318 1.279235 -1.317598 13 1 0 1.308368 -2.120971 0.198945 14 1 0 0.827150 -1.274801 -1.316865 15 1 0 -0.829149 1.274402 1.318106 16 1 0 -1.309703 2.120588 -0.198587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907212 4.0333988 2.4716956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7578494948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000021 0.000047 0.001507 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321968 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132222 0.000011140 -0.000327989 2 6 -0.000004958 0.000043901 0.000185392 3 6 0.000344924 -0.000027884 0.000196249 4 6 0.000306217 -0.000142738 -0.000104481 5 6 -0.000085549 -0.000059233 0.000252587 6 6 -0.000054302 0.000127043 -0.000222437 7 1 0.000050391 -0.000004171 0.000034897 8 1 -0.000023596 -0.000020561 -0.000003279 9 1 0.000031281 -0.000001942 0.000006772 10 1 -0.000097917 0.000032060 -0.000052807 11 1 0.000022738 -0.000064424 0.000034646 12 1 -0.000078234 0.000028207 0.000071743 13 1 -0.000076152 0.000019601 -0.000028370 14 1 -0.000077516 0.000003561 -0.000071264 15 1 -0.000083434 -0.000011234 0.000011441 16 1 -0.000041671 0.000066672 0.000016900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344924 RMS 0.000116987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202576 RMS 0.000074724 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.20355 0.00260 0.01032 0.01248 0.01680 Eigenvalues --- 0.01862 0.02049 0.02194 0.02443 0.02475 Eigenvalues --- 0.02575 0.02931 0.04039 0.04499 0.05012 Eigenvalues --- 0.05450 0.06409 0.07066 0.07199 0.07288 Eigenvalues --- 0.07706 0.09390 0.11027 0.13144 0.14056 Eigenvalues --- 0.14353 0.15682 0.28206 0.37215 0.37865 Eigenvalues --- 0.38269 0.38335 0.38549 0.38629 0.38720 Eigenvalues --- 0.38778 0.38801 0.38956 0.39185 0.39969 Eigenvalues --- 0.50448 0.543661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A1 A16 A10 R13 1 0.25755 -0.24629 -0.24061 0.23418 0.19889 R5 R10 R1 D42 D31 1 0.19449 -0.19102 -0.18401 -0.16744 -0.15763 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03256 -0.18401 0.00054 -0.20355 2 R2 -0.65870 -0.03418 -0.00004 0.00260 3 R3 0.00172 -0.00053 0.00004 0.01032 4 R4 0.00143 0.00239 0.00003 0.01248 5 R5 -0.03248 0.19449 -0.00003 0.01680 6 R6 0.00000 0.00096 0.00000 0.01862 7 R7 0.65884 0.04786 -0.00003 0.02049 8 R8 -0.00172 -0.00038 -0.00003 0.02194 9 R9 -0.00143 0.00186 -0.00005 0.02443 10 R10 -0.03260 -0.19102 0.00010 0.02475 11 R11 -0.00143 -0.00064 0.00000 0.02575 12 R12 -0.00172 -0.00358 -0.00005 0.02931 13 R13 0.03255 0.19889 0.00014 0.04039 14 R14 0.00000 -0.00002 -0.00011 0.04499 15 R15 0.00143 0.00077 0.00009 0.05012 16 R16 0.00172 0.00049 0.00003 0.05450 17 A1 0.07327 -0.24629 -0.00002 0.06409 18 A2 -0.00252 0.15155 0.00006 0.07066 19 A3 -0.01435 -0.01195 0.00007 0.07199 20 A4 -0.01708 0.06007 -0.00010 0.07288 21 A5 0.00894 -0.03944 0.00003 0.07706 22 A6 -0.01568 -0.01134 0.00004 0.09390 23 A7 0.00000 0.01337 -0.00029 0.11027 24 A8 0.00846 0.03604 0.00005 0.13144 25 A9 -0.00844 -0.05362 0.00008 0.14056 26 A10 -0.07326 0.23418 -0.00003 0.14353 27 A11 0.00240 -0.10147 0.00008 0.15682 28 A12 0.01446 -0.01664 0.00001 0.28206 29 A13 0.01709 -0.05229 -0.00004 0.37215 30 A14 -0.00896 0.05269 -0.00003 0.37865 31 A15 0.01571 -0.01678 0.00000 0.38269 32 A16 -0.07336 -0.24061 0.00001 0.38335 33 A17 -0.00891 -0.07208 -0.00001 0.38549 34 A18 0.01704 0.07447 0.00000 0.38629 35 A19 0.01441 -0.00766 -0.00003 0.38720 36 A20 0.00245 0.13520 0.00000 0.38778 37 A21 0.01566 0.00808 0.00000 0.38801 38 A22 0.00001 -0.01103 0.00002 0.38956 39 A23 -0.00846 0.03914 -0.00005 0.39185 40 A24 0.00845 -0.03385 0.00010 0.39969 41 A25 0.07339 0.25755 -0.00004 0.50448 42 A26 0.00902 0.04882 0.00001 0.54366 43 A27 -0.01709 -0.04985 0.000001000.00000 44 A28 -0.01455 -0.01664 0.000001000.00000 45 A29 -0.00250 -0.12755 0.000001000.00000 46 A30 -0.01568 -0.00705 0.000001000.00000 47 D1 0.06176 -0.13350 0.000001000.00000 48 D2 0.06336 -0.10950 0.000001000.00000 49 D3 0.05406 -0.15315 0.000001000.00000 50 D4 0.05567 -0.12915 0.000001000.00000 51 D5 -0.01080 0.07839 0.000001000.00000 52 D6 -0.00920 0.10239 0.000001000.00000 53 D7 0.00015 -0.09633 0.000001000.00000 54 D8 0.03933 0.01101 0.000001000.00000 55 D9 0.08792 0.01161 0.000001000.00000 56 D10 -0.08776 -0.03526 0.000001000.00000 57 D11 -0.04858 0.07209 0.000001000.00000 58 D12 0.00000 0.07269 0.000001000.00000 59 D13 -0.03920 -0.03027 0.000001000.00000 60 D14 -0.00002 0.07707 0.000001000.00000 61 D15 0.04857 0.07767 0.000001000.00000 62 D16 0.06167 -0.13949 0.000001000.00000 63 D17 0.05401 -0.14971 0.000001000.00000 64 D18 -0.01087 0.10314 0.000001000.00000 65 D19 0.06342 -0.14568 0.000001000.00000 66 D20 0.05576 -0.15590 0.000001000.00000 67 D21 -0.00912 0.09695 0.000001000.00000 68 D22 -0.00009 -0.10233 0.000001000.00000 69 D23 0.03921 -0.01132 0.000001000.00000 70 D24 0.08775 -0.01456 0.000001000.00000 71 D25 -0.08787 0.02294 0.000001000.00000 72 D26 -0.04857 0.11395 0.000001000.00000 73 D27 -0.00003 0.11070 0.000001000.00000 74 D28 -0.03934 0.00334 0.000001000.00000 75 D29 -0.00005 0.09435 0.000001000.00000 76 D30 0.04849 0.09111 0.000001000.00000 77 D31 -0.06172 -0.15763 0.000001000.00000 78 D32 -0.06338 -0.13298 0.000001000.00000 79 D33 0.01092 0.09816 0.000001000.00000 80 D34 0.00926 0.12281 0.000001000.00000 81 D35 -0.05394 -0.15367 0.000001000.00000 82 D36 -0.05560 -0.12902 0.000001000.00000 83 D37 -0.06176 -0.13155 0.000001000.00000 84 D38 0.01081 0.12095 0.000001000.00000 85 D39 -0.05407 -0.15728 0.000001000.00000 86 D40 -0.06345 -0.14171 0.000001000.00000 87 D41 0.00911 0.11079 0.000001000.00000 88 D42 -0.05577 -0.16744 0.000001000.00000 RFO step: Lambda0=1.440395703D-06 Lambda=-3.53736347D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219251 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62512 -0.00018 0.00000 0.00011 0.00011 2.62523 R2 5.94560 0.00002 0.00000 -0.00117 -0.00118 5.94442 R3 2.03331 -0.00002 0.00000 0.00002 0.00002 2.03333 R4 2.03003 -0.00002 0.00000 0.00002 0.00002 2.03005 R5 2.62579 0.00010 0.00000 -0.00011 -0.00010 2.62568 R6 2.03309 -0.00002 0.00000 -0.00002 -0.00002 2.03307 R7 5.94762 -0.00004 0.00000 -0.00175 -0.00175 5.94587 R8 2.03328 0.00001 0.00000 0.00013 0.00013 2.03341 R9 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R10 2.62504 -0.00018 0.00000 0.00040 0.00040 2.62544 R11 2.02998 -0.00001 0.00000 0.00006 0.00006 2.03004 R12 2.03329 0.00000 0.00000 0.00006 0.00006 2.03335 R13 2.62547 0.00020 0.00000 0.00016 0.00016 2.62562 R14 2.03308 0.00001 0.00000 0.00000 0.00000 2.03308 R15 2.03005 0.00003 0.00000 -0.00002 -0.00002 2.03003 R16 2.03329 0.00003 0.00000 0.00007 0.00007 2.03336 A1 1.00803 -0.00020 0.00000 -0.00033 -0.00033 1.00770 A2 2.07749 0.00011 0.00000 0.00023 0.00023 2.07773 A3 2.07404 0.00005 0.00000 0.00029 0.00029 2.07433 A4 2.45567 0.00002 0.00000 -0.00012 -0.00012 2.45555 A5 1.69208 0.00009 0.00000 0.00216 0.00216 1.69424 A6 1.98719 -0.00009 0.00000 -0.00148 -0.00148 1.98571 A7 2.10279 0.00006 0.00000 0.00094 0.00094 2.10374 A8 2.06311 -0.00001 0.00000 -0.00073 -0.00073 2.06237 A9 2.06283 -0.00004 0.00000 -0.00049 -0.00049 2.06234 A10 1.00824 0.00015 0.00000 -0.00157 -0.00157 1.00668 A11 2.07759 -0.00013 0.00000 -0.00150 -0.00150 2.07609 A12 2.07446 0.00004 0.00000 0.00087 0.00087 2.07533 A13 2.45411 -0.00006 0.00000 -0.00132 -0.00132 2.45278 A14 1.69399 0.00005 0.00000 0.00362 0.00362 1.69760 A15 1.98649 0.00001 0.00000 -0.00035 -0.00035 1.98614 A16 1.00699 -0.00012 0.00000 0.00152 0.00152 1.00850 A17 1.69418 -0.00004 0.00000 -0.00188 -0.00188 1.69230 A18 2.45359 0.00011 0.00000 0.00324 0.00324 2.45683 A19 2.07481 -0.00001 0.00000 -0.00048 -0.00048 2.07433 A20 2.07680 0.00012 0.00000 0.00025 0.00024 2.07704 A21 1.98751 -0.00006 0.00000 -0.00112 -0.00112 1.98638 A22 2.10334 -0.00002 0.00000 -0.00068 -0.00068 2.10266 A23 2.06252 0.00004 0.00000 0.00025 0.00025 2.06277 A24 2.06278 -0.00003 0.00000 0.00011 0.00011 2.06289 A25 1.00772 0.00020 0.00000 0.00015 0.00015 1.00787 A26 1.69608 -0.00008 0.00000 -0.00097 -0.00097 1.69511 A27 2.45388 -0.00004 0.00000 -0.00049 -0.00049 2.45339 A28 2.07412 0.00004 0.00000 0.00084 0.00084 2.07496 A29 2.07736 -0.00015 0.00000 -0.00137 -0.00137 2.07599 A30 1.98582 0.00008 0.00000 0.00135 0.00135 1.98716 D1 0.76239 -0.00005 0.00000 0.00014 0.00014 0.76253 D2 -2.02450 -0.00005 0.00000 0.00112 0.00112 -2.02338 D3 3.10341 -0.00009 0.00000 -0.00013 -0.00013 3.10328 D4 0.31652 -0.00010 0.00000 0.00085 0.00085 0.31737 D5 -0.62337 0.00000 0.00000 -0.00236 -0.00236 -0.62573 D6 2.87292 0.00000 0.00000 -0.00138 -0.00138 2.87154 D7 3.14115 -0.00002 0.00000 -0.00205 -0.00205 3.13910 D8 1.05205 -0.00008 0.00000 -0.00367 -0.00367 1.04838 D9 -1.43535 -0.00002 0.00000 -0.00390 -0.00390 -1.43926 D10 1.43473 0.00005 0.00000 -0.00211 -0.00211 1.43262 D11 -0.65437 -0.00001 0.00000 -0.00373 -0.00373 -0.65809 D12 3.14142 0.00005 0.00000 -0.00396 -0.00396 3.13745 D13 -1.05048 0.00003 0.00000 -0.00305 -0.00305 -1.05353 D14 -3.13958 -0.00004 0.00000 -0.00466 -0.00466 3.13894 D15 0.65620 0.00003 0.00000 -0.00490 -0.00490 0.65130 D16 -0.76325 -0.00009 0.00000 -0.00077 -0.00077 -0.76402 D17 -3.10240 -0.00009 0.00000 0.00055 0.00055 -3.10185 D18 0.62494 0.00005 0.00000 0.00245 0.00245 0.62739 D19 2.02370 -0.00008 0.00000 -0.00180 -0.00180 2.02190 D20 -0.31546 -0.00008 0.00000 -0.00048 -0.00048 -0.31593 D21 -2.87130 0.00006 0.00000 0.00143 0.00143 -2.86987 D22 3.14014 0.00001 0.00000 -0.00041 -0.00041 3.13973 D23 -1.05171 0.00005 0.00000 -0.00009 -0.00009 -1.05180 D24 1.43508 0.00001 0.00000 -0.00102 -0.00102 1.43406 D25 -1.43550 0.00000 0.00000 -0.00404 -0.00404 -1.43954 D26 0.65584 0.00004 0.00000 -0.00372 -0.00372 0.65212 D27 -3.14056 -0.00001 0.00000 -0.00465 -0.00465 3.13798 D28 1.04938 0.00002 0.00000 0.00057 0.00057 1.04995 D29 3.14071 0.00006 0.00000 0.00090 0.00090 -3.14158 D30 -0.65568 0.00002 0.00000 -0.00003 -0.00003 -0.65572 D31 0.76344 -0.00014 0.00000 -0.00240 -0.00240 0.76104 D32 -2.02318 -0.00011 0.00000 -0.00144 -0.00144 -2.02462 D33 -0.62390 -0.00001 0.00000 -0.00123 -0.00123 -0.62513 D34 2.87267 0.00002 0.00000 -0.00026 -0.00026 2.87240 D35 3.10205 -0.00007 0.00000 0.00163 0.00163 3.10368 D36 0.31543 -0.00004 0.00000 0.00259 0.00259 0.31802 D37 -0.76463 0.00000 0.00000 0.00188 0.00188 -0.76275 D38 0.62631 -0.00001 0.00000 0.00004 0.00004 0.62634 D39 -3.10351 -0.00004 0.00000 0.00197 0.00197 -3.10154 D40 2.02194 -0.00001 0.00000 0.00094 0.00094 2.02288 D41 -2.87031 -0.00002 0.00000 -0.00090 -0.00090 -2.87121 D42 -0.31694 -0.00005 0.00000 0.00103 0.00103 -0.31591 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.008084 0.001800 NO RMS Displacement 0.002193 0.001200 NO Predicted change in Energy=-1.048285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501150 -0.109623 0.456776 2 6 0 -1.132846 0.477069 -0.747404 3 6 0 -0.175314 -0.118567 -1.559146 4 6 0 0.175364 0.120738 1.558499 5 6 0 1.133262 -0.477239 0.749132 6 6 0 1.501174 0.106982 -0.456612 7 1 0 -2.218863 0.390271 1.083475 8 1 0 -1.333444 1.525200 -0.883946 9 1 0 1.334049 -1.524967 0.888491 10 1 0 1.543358 1.178365 -0.522619 11 1 0 2.218073 -0.396103 -1.081720 12 1 0 -1.543255 -1.181202 0.519814 13 1 0 0.117629 0.376569 -2.468470 14 1 0 -0.138603 -1.190560 -1.618101 15 1 0 0.137972 1.193013 1.611809 16 1 0 -0.117373 -0.370012 2.470231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389210 0.000000 3 C 2.412853 1.389451 0.000000 4 C 2.019297 2.674991 3.146419 0.000000 5 C 2.675955 2.878466 2.677529 1.389324 0.000000 6 C 3.145654 2.675740 2.019174 2.412184 1.389421 7 H 1.075992 2.130512 3.379120 2.455732 3.478663 8 H 2.120921 1.075854 2.121115 3.196022 3.572302 9 H 3.198113 3.573495 3.201103 2.121274 1.075858 10 H 3.447776 2.775683 2.389614 2.705741 2.127570 11 H 4.035053 3.478915 2.456270 3.377949 2.129651 12 H 1.074256 2.127002 2.706016 2.393233 2.777029 13 H 3.378446 2.129756 1.076033 4.035501 3.480440 14 H 2.707411 2.127820 1.074240 3.450923 2.780334 15 H 2.391168 2.773706 3.445772 1.074250 2.127100 16 H 2.456958 3.478779 4.037630 1.076004 2.130203 6 7 8 9 10 6 C 0.000000 7 H 4.036185 0.000000 8 H 3.198283 2.437781 0.000000 9 H 2.121435 4.040957 4.422733 0.000000 10 H 1.074244 4.165926 2.920076 3.056640 0.000000 11 H 1.076010 4.999285 4.042745 2.436711 1.801884 12 H 3.446936 1.801024 3.056006 2.921125 4.022611 13 H 2.456511 4.251552 2.436326 4.045332 2.542030 14 H 2.391974 3.758327 3.056465 2.926352 3.104977 15 H 2.704838 2.545231 2.916198 3.056338 2.555604 16 H 3.378405 2.630092 4.039945 2.437713 3.756681 11 12 13 14 15 11 H 0.000000 12 H 4.162796 0.000000 13 H 2.632862 3.756997 0.000000 14 H 2.544167 2.558088 1.801299 0.000000 15 H 3.755956 3.107390 4.161211 4.023709 0.000000 16 H 4.251040 2.548587 5.000338 4.169917 1.801426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970874 1.210354 -0.258025 2 6 0 1.411706 0.006684 0.277466 3 6 0 0.982300 -1.202471 -0.255571 4 6 0 -0.981413 1.201744 0.257784 5 6 0 -1.412758 -0.005648 -0.277347 6 6 0 -0.971100 -1.210417 0.255533 7 1 0 1.290388 2.132170 0.195763 8 1 0 1.802198 0.009585 1.279948 9 1 0 -1.804892 -0.006304 -1.279196 10 1 0 -0.815981 -1.282962 1.316040 11 1 0 -1.291273 -2.130475 -0.201394 12 1 0 0.817290 1.280380 -1.318938 13 1 0 1.310451 -2.119330 0.202177 14 1 0 0.830592 -1.277672 -1.316383 15 1 0 -0.826009 1.272621 1.318368 16 1 0 -1.310424 2.120518 -0.195418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903813 4.0365498 2.4725206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7846387026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000103 -0.000249 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320684 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091154 -0.000134766 -0.000011381 2 6 -0.000035580 0.000078080 -0.000125406 3 6 -0.000193808 0.000003806 0.000051198 4 6 0.000109168 -0.000022652 0.000084001 5 6 -0.000151305 0.000022256 -0.000143842 6 6 0.000070862 -0.000074051 0.000027956 7 1 0.000002298 0.000092681 -0.000061029 8 1 -0.000023650 0.000011318 -0.000028717 9 1 0.000050223 0.000025575 0.000019349 10 1 0.000138936 -0.000022810 0.000064338 11 1 0.000026458 0.000111770 -0.000056821 12 1 0.000109419 -0.000024257 0.000056302 13 1 0.000048075 -0.000023784 0.000015819 14 1 -0.000016598 -0.000020520 0.000085684 15 1 0.000008536 -0.000004134 0.000046686 16 1 -0.000051881 -0.000018513 -0.000024138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193808 RMS 0.000072928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152041 RMS 0.000054504 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20837 0.00007 0.00998 0.01555 0.01683 Eigenvalues --- 0.01887 0.02042 0.02200 0.02444 0.02530 Eigenvalues --- 0.02571 0.03005 0.04256 0.04849 0.05033 Eigenvalues --- 0.05485 0.06423 0.07092 0.07245 0.07440 Eigenvalues --- 0.07717 0.09398 0.11383 0.13266 0.14055 Eigenvalues --- 0.14355 0.15671 0.28311 0.37224 0.37866 Eigenvalues --- 0.38270 0.38336 0.38551 0.38629 0.38728 Eigenvalues --- 0.38780 0.38801 0.38961 0.39197 0.39976 Eigenvalues --- 0.50700 0.544431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A1 A16 A10 R13 1 0.26035 -0.24580 -0.24108 0.23612 0.19894 R5 R10 R1 D42 D31 1 0.19636 -0.19219 -0.18485 -0.16242 -0.15871 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03262 -0.18485 -0.00010 -0.20837 2 R2 -0.65877 -0.04138 0.00002 0.00007 3 R3 0.00172 -0.00070 0.00001 0.00998 4 R4 0.00143 0.00152 -0.00009 0.01555 5 R5 -0.03255 0.19636 0.00000 0.01683 6 R6 0.00000 0.00070 -0.00005 0.01887 7 R7 0.65886 0.04689 -0.00001 0.02042 8 R8 -0.00172 -0.00023 0.00002 0.02200 9 R9 -0.00143 0.00177 0.00000 0.02444 10 R10 -0.03256 -0.19219 -0.00003 0.02530 11 R11 -0.00143 -0.00097 0.00000 0.02571 12 R12 -0.00172 -0.00356 0.00006 0.03005 13 R13 0.03249 0.19894 -0.00011 0.04256 14 R14 0.00000 0.00001 0.00021 0.04849 15 R15 0.00143 0.00094 -0.00007 0.05033 16 R16 0.00172 0.00053 -0.00001 0.05485 17 A1 0.07336 -0.24580 -0.00006 0.06423 18 A2 -0.00257 0.14997 0.00002 0.07092 19 A3 -0.01446 -0.01087 0.00006 0.07245 20 A4 -0.01704 0.05950 -0.00017 0.07440 21 A5 0.00891 -0.04064 -0.00005 0.07717 22 A6 -0.01566 -0.00967 0.00005 0.09398 23 A7 -0.00002 0.01364 0.00016 0.11383 24 A8 0.00852 0.03619 0.00018 0.13266 25 A9 -0.00848 -0.05255 0.00005 0.14055 26 A10 -0.07332 0.23612 -0.00003 0.14355 27 A11 0.00243 -0.09929 -0.00004 0.15671 28 A12 0.01458 -0.01661 -0.00014 0.28311 29 A13 0.01695 -0.04473 0.00000 0.37224 30 A14 -0.00896 0.04281 0.00000 0.37866 31 A15 0.01566 -0.01713 0.00001 0.38270 32 A16 -0.07323 -0.24108 -0.00001 0.38336 33 A17 -0.00892 -0.07251 0.00002 0.38551 34 A18 0.01699 0.07574 0.00001 0.38629 35 A19 0.01440 -0.00738 0.00005 0.38728 36 A20 0.00259 0.13417 -0.00002 0.38780 37 A21 0.01568 0.00882 0.00002 0.38801 38 A22 0.00001 -0.01338 0.00003 0.38961 39 A23 -0.00853 0.03979 0.00004 0.39197 40 A24 0.00851 -0.03208 0.00000 0.39976 41 A25 0.07327 0.26035 -0.00019 0.50700 42 A26 0.00895 0.04460 0.00010 0.54443 43 A27 -0.01698 -0.05036 0.000001000.00000 44 A28 -0.01448 -0.01649 0.000001000.00000 45 A29 -0.00243 -0.12755 0.000001000.00000 46 A30 -0.01570 -0.00504 0.000001000.00000 47 D1 0.06167 -0.13587 0.000001000.00000 48 D2 0.06328 -0.11674 0.000001000.00000 49 D3 0.05405 -0.15566 0.000001000.00000 50 D4 0.05566 -0.13653 0.000001000.00000 51 D5 -0.01087 0.07775 0.000001000.00000 52 D6 -0.00926 0.09689 0.000001000.00000 53 D7 0.00012 -0.08985 0.000001000.00000 54 D8 0.03932 0.01577 0.000001000.00000 55 D9 0.08784 0.02159 0.000001000.00000 56 D10 -0.08777 -0.02706 0.000001000.00000 57 D11 -0.04857 0.07857 0.000001000.00000 58 D12 -0.00005 0.08439 0.000001000.00000 59 D13 -0.03913 -0.02260 0.000001000.00000 60 D14 0.00006 0.08302 0.000001000.00000 61 D15 0.04858 0.08884 0.000001000.00000 62 D16 0.06167 -0.13412 0.000001000.00000 63 D17 0.05389 -0.15245 0.000001000.00000 64 D18 -0.01093 0.09617 0.000001000.00000 65 D19 0.06344 -0.13560 0.000001000.00000 66 D20 0.05566 -0.15393 0.000001000.00000 67 D21 -0.00916 0.09469 0.000001000.00000 68 D22 -0.00018 -0.10037 0.000001000.00000 69 D23 0.03915 -0.00843 0.000001000.00000 70 D24 0.08776 -0.00876 0.000001000.00000 71 D25 -0.08788 0.02706 0.000001000.00000 72 D26 -0.04854 0.11899 0.000001000.00000 73 D27 0.00007 0.11867 0.000001000.00000 74 D28 -0.03932 -0.00164 0.000001000.00000 75 D29 0.00001 0.09029 0.000001000.00000 76 D30 0.04862 0.08997 0.000001000.00000 77 D31 -0.06163 -0.15871 0.000001000.00000 78 D32 -0.06328 -0.13470 0.000001000.00000 79 D33 0.01089 0.09808 0.000001000.00000 80 D34 0.00924 0.12210 0.000001000.00000 81 D35 -0.05398 -0.15262 0.000001000.00000 82 D36 -0.05564 -0.12860 0.000001000.00000 83 D37 -0.06170 -0.12753 0.000001000.00000 84 D38 0.01085 0.12172 0.000001000.00000 85 D39 -0.05395 -0.15272 0.000001000.00000 86 D40 -0.06344 -0.13723 0.000001000.00000 87 D41 0.00911 0.11203 0.000001000.00000 88 D42 -0.05569 -0.16242 0.000001000.00000 RFO step: Lambda0=4.456376422D-08 Lambda=-8.27388382D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03054718 RMS(Int)= 0.00046665 Iteration 2 RMS(Cart)= 0.00047849 RMS(Int)= 0.00016463 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 -0.00004 0.00000 0.00203 0.00227 2.62750 R2 5.94442 0.00013 0.00000 -0.01403 -0.01414 5.93028 R3 2.03333 0.00001 0.00000 0.00040 0.00040 2.03373 R4 2.03005 0.00002 0.00000 -0.00045 -0.00045 2.02960 R5 2.62568 -0.00015 0.00000 -0.00157 -0.00137 2.62431 R6 2.03307 0.00002 0.00000 -0.00002 -0.00002 2.03305 R7 5.94587 0.00003 0.00000 0.00862 0.00834 5.95421 R8 2.03341 -0.00001 0.00000 -0.00031 -0.00031 2.03310 R9 2.03002 0.00002 0.00000 0.00007 0.00007 2.03008 R10 2.62544 0.00003 0.00000 0.00365 0.00385 2.62929 R11 2.03004 0.00000 0.00000 -0.00024 -0.00024 2.02980 R12 2.03335 0.00000 0.00000 0.00045 0.00045 2.03380 R13 2.62562 -0.00001 0.00000 -0.00328 -0.00304 2.62259 R14 2.03308 -0.00001 0.00000 -0.00004 -0.00004 2.03304 R15 2.03003 -0.00002 0.00000 0.00023 0.00023 2.03026 R16 2.03336 0.00000 0.00000 -0.00069 -0.00069 2.03267 A1 1.00770 0.00014 0.00000 -0.01611 -0.01607 0.99163 A2 2.07773 -0.00010 0.00000 -0.01283 -0.01327 2.06446 A3 2.07433 0.00001 0.00000 0.00675 0.00687 2.08120 A4 2.45555 -0.00003 0.00000 -0.01491 -0.01530 2.44025 A5 1.69424 -0.00009 0.00000 0.03517 0.03509 1.72934 A6 1.98571 0.00008 0.00000 -0.00226 -0.00223 1.98348 A7 2.10374 -0.00015 0.00000 0.01088 0.01120 2.11493 A8 2.06237 0.00008 0.00000 -0.00375 -0.00397 2.05840 A9 2.06234 0.00007 0.00000 -0.00250 -0.00268 2.05966 A10 1.00668 0.00009 0.00000 0.00056 0.00057 1.00725 A11 2.07609 -0.00004 0.00000 0.01435 0.01418 2.09027 A12 2.07533 -0.00003 0.00000 0.00219 0.00207 2.07740 A13 2.45278 0.00002 0.00000 0.01165 0.01154 2.46433 A14 1.69760 -0.00010 0.00000 -0.02053 -0.02054 1.67707 A15 1.98614 0.00006 0.00000 -0.00465 -0.00472 1.98142 A16 1.00850 0.00003 0.00000 -0.00877 -0.00883 0.99967 A17 1.69230 0.00007 0.00000 0.02361 0.02355 1.71585 A18 2.45683 -0.00009 0.00000 -0.01050 -0.01081 2.44603 A19 2.07433 0.00000 0.00000 0.00320 0.00320 2.07753 A20 2.07704 -0.00001 0.00000 -0.01736 -0.01757 2.05947 A21 1.98638 0.00000 0.00000 0.00466 0.00460 1.99098 A22 2.10266 0.00005 0.00000 -0.00792 -0.00753 2.09513 A23 2.06277 -0.00001 0.00000 0.00125 0.00109 2.06387 A24 2.06289 -0.00002 0.00000 0.00586 0.00568 2.06857 A25 1.00787 -0.00005 0.00000 0.01381 0.01384 1.02171 A26 1.69511 0.00008 0.00000 -0.03661 -0.03666 1.65846 A27 2.45339 0.00001 0.00000 0.01893 0.01855 2.47195 A28 2.07496 0.00000 0.00000 -0.00924 -0.00917 2.06580 A29 2.07599 0.00005 0.00000 0.01487 0.01435 2.09034 A30 1.98716 -0.00007 0.00000 0.00171 0.00186 1.98903 D1 0.76253 -0.00001 0.00000 0.01916 0.01918 0.78172 D2 -2.02338 -0.00001 0.00000 0.00526 0.00520 -2.01818 D3 3.10328 0.00001 0.00000 0.00314 0.00343 3.10671 D4 0.31737 0.00001 0.00000 -0.01077 -0.01055 0.30682 D5 -0.62573 0.00001 0.00000 -0.01284 -0.01282 -0.63855 D6 2.87154 0.00002 0.00000 -0.02674 -0.02680 2.84474 D7 3.13910 0.00000 0.00000 0.03763 0.03761 -3.10648 D8 1.04838 0.00005 0.00000 0.02773 0.02783 1.07622 D9 -1.43926 0.00002 0.00000 0.06889 0.06918 -1.37007 D10 1.43262 -0.00001 0.00000 0.07022 0.06994 1.50256 D11 -0.65809 0.00004 0.00000 0.06032 0.06017 -0.59793 D12 3.13745 0.00001 0.00000 0.10148 0.10152 -3.04421 D13 -1.05353 0.00004 0.00000 0.02618 0.02602 -1.02752 D14 3.13894 0.00009 0.00000 0.01629 0.01624 -3.12800 D15 0.65130 0.00006 0.00000 0.05744 0.05759 0.70889 D16 -0.76402 0.00006 0.00000 0.00523 0.00525 -0.75877 D17 -3.10185 0.00000 0.00000 -0.00381 -0.00389 -3.10575 D18 0.62739 0.00000 0.00000 -0.02400 -0.02403 0.60337 D19 2.02190 0.00005 0.00000 0.01888 0.01899 2.04089 D20 -0.31593 0.00000 0.00000 0.00985 0.00984 -0.30609 D21 -2.86987 0.00000 0.00000 -0.01034 -0.01029 -2.88016 D22 3.13973 0.00005 0.00000 0.03094 0.03097 -3.11249 D23 -1.05180 0.00000 0.00000 0.02123 0.02121 -1.03059 D24 1.43406 -0.00002 0.00000 0.06473 0.06465 1.49872 D25 -1.43954 0.00008 0.00000 0.04962 0.04970 -1.38984 D26 0.65212 0.00003 0.00000 0.03991 0.03994 0.69206 D27 3.13798 0.00001 0.00000 0.08341 0.08339 -3.06182 D28 1.04995 0.00004 0.00000 0.01496 0.01498 1.06493 D29 -3.14158 -0.00001 0.00000 0.00525 0.00522 -3.13636 D30 -0.65572 -0.00003 0.00000 0.04875 0.04867 -0.60705 D31 0.76104 0.00013 0.00000 0.00665 0.00663 0.76767 D32 -2.02462 0.00006 0.00000 0.00792 0.00779 -2.01682 D33 -0.62513 0.00002 0.00000 -0.01719 -0.01714 -0.64227 D34 2.87240 -0.00005 0.00000 -0.01593 -0.01598 2.85642 D35 3.10368 0.00003 0.00000 -0.00138 -0.00118 3.10250 D36 0.31802 -0.00004 0.00000 -0.00012 -0.00002 0.31800 D37 -0.76275 -0.00008 0.00000 0.01403 0.01400 -0.74875 D38 0.62634 0.00001 0.00000 -0.01964 -0.01962 0.60673 D39 -3.10154 -0.00007 0.00000 -0.00566 -0.00598 -3.10752 D40 2.02288 -0.00001 0.00000 0.01185 0.01192 2.03480 D41 -2.87121 0.00008 0.00000 -0.02183 -0.02170 -2.89291 D42 -0.31591 0.00000 0.00000 -0.00784 -0.00806 -0.32398 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.097494 0.001800 NO RMS Displacement 0.030533 0.001200 NO Predicted change in Energy=-4.202970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505929 -0.089223 0.459219 2 6 0 -1.118858 0.473706 -0.751786 3 6 0 -0.169466 -0.139461 -1.558783 4 6 0 0.178164 0.101512 1.563526 5 6 0 1.138801 -0.480694 0.742493 6 6 0 1.488108 0.125478 -0.456075 7 1 0 -2.221217 0.441861 1.062982 8 1 0 -1.312520 1.520723 -0.905706 9 1 0 1.349834 -1.528007 0.869111 10 1 0 1.495700 1.198838 -0.501954 11 1 0 2.208215 -0.344512 -1.102269 12 1 0 -1.582135 -1.157427 0.540732 13 1 0 0.137519 0.332700 -2.475475 14 1 0 -0.130979 -1.212426 -1.595249 15 1 0 0.138967 1.172049 1.641950 16 1 0 -0.094173 -0.415182 2.467491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390412 0.000000 3 C 2.420948 1.388727 0.000000 4 C 2.022880 2.679825 3.150830 0.000000 5 C 2.688510 2.870675 2.669059 1.391360 0.000000 6 C 3.138170 2.646692 2.008410 2.407345 1.387813 7 H 1.076206 2.123580 3.379537 2.474553 3.499078 8 H 2.119518 1.075845 2.118795 3.214562 3.568082 9 H 3.223894 3.567717 3.182924 2.123759 1.075839 10 H 3.404810 2.724729 2.383424 2.684442 2.120579 11 H 4.037113 3.444087 2.429778 3.380311 2.136665 12 H 1.074017 2.132094 2.727610 2.393677 2.811079 13 H 3.389892 2.137632 1.075871 4.045816 3.466914 14 H 2.715310 2.128468 1.074274 3.435092 2.759132 15 H 2.386492 2.792808 3.472734 1.074121 2.130787 16 H 2.476381 3.493401 4.036407 1.076241 2.121353 6 7 8 9 10 6 C 0.000000 7 H 4.020787 0.000000 8 H 3.161075 2.421861 0.000000 9 H 2.123499 4.082937 4.419600 0.000000 10 H 1.074367 4.103354 2.855298 3.055614 0.000000 11 H 1.075645 4.992651 3.989150 2.454347 1.802771 12 H 3.473595 1.799693 3.055711 2.973484 4.014007 13 H 2.438239 4.253966 2.445032 4.014747 2.547477 14 H 2.389382 3.764565 3.056405 2.892312 3.107342 15 H 2.705032 2.537489 2.952785 3.058395 2.537275 16 H 3.367961 2.689142 4.075606 2.424532 3.735018 11 12 13 14 15 11 H 0.000000 12 H 4.210349 0.000000 13 H 2.575285 3.778253 0.000000 14 H 2.543253 2.582885 1.798417 0.000000 15 H 3.756658 3.098602 4.202106 4.029646 0.000000 16 H 4.248432 2.545066 5.004590 4.140388 1.804211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900323 1.273599 -0.239879 2 6 0 1.400744 0.083018 0.275234 3 6 0 1.047397 -1.142639 -0.273832 4 6 0 -1.060588 1.142270 0.239311 5 6 0 -1.409956 -0.100878 -0.278768 6 6 0 -0.881007 -1.258096 0.275381 7 1 0 1.178998 2.194726 0.241873 8 1 0 1.795747 0.093335 1.275888 9 1 0 -1.802354 -0.143450 -1.279589 10 1 0 -0.705511 -1.282505 1.335037 11 1 0 -1.129321 -2.215021 -0.148467 12 1 0 0.758323 1.367877 -1.300284 13 1 0 1.421784 -2.051581 0.163382 14 1 0 0.884918 -1.211690 -1.333501 15 1 0 -0.923007 1.245182 1.299602 16 1 0 -1.461058 2.019479 -0.238624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5864736 4.0514824 2.4772835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9063190232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 0.000545 -0.000239 -0.030767 Ang= 3.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618999000 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226379 -0.000162950 -0.001997959 2 6 -0.003508837 0.000138761 -0.001288857 3 6 0.000999324 -0.000679942 0.002103731 4 6 0.002301986 -0.001678168 0.000301874 5 6 -0.001714551 0.000642356 0.001059182 6 6 0.000983287 0.000281007 -0.001912332 7 1 0.000823166 -0.000121005 0.001030546 8 1 0.000336635 0.000221257 0.000093782 9 1 0.000167765 0.000185323 -0.000107182 10 1 0.001038698 -0.000139860 -0.000511512 11 1 0.001101191 -0.000228543 0.001149964 12 1 0.000706974 -0.000287480 -0.000392902 13 1 -0.001442827 0.000992236 0.000101494 14 1 -0.000376755 -0.000092521 0.000214150 15 1 0.000240671 -0.000083728 0.000117244 16 1 -0.001883105 0.001013255 0.000038777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508837 RMS 0.001079560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002249953 RMS 0.000722058 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 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 --- -0.21427 0.00550 0.01015 0.01564 0.01728 Eigenvalues --- 0.01891 0.02133 0.02202 0.02442 0.02563 Eigenvalues --- 0.02628 0.02981 0.04323 0.05020 0.05118 Eigenvalues --- 0.05520 0.06430 0.07088 0.07291 0.07583 Eigenvalues --- 0.07740 0.09665 0.11830 0.13444 0.14067 Eigenvalues --- 0.14352 0.15700 0.28482 0.37303 0.37870 Eigenvalues --- 0.38270 0.38337 0.38565 0.38630 0.38733 Eigenvalues --- 0.38780 0.38804 0.38969 0.39224 0.40040 Eigenvalues --- 0.50884 0.545661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A16 A1 A10 R13 1 0.25965 -0.23880 -0.23864 0.23754 0.20035 R5 R10 R1 D42 D39 1 0.19813 -0.19104 -0.18332 -0.16635 -0.16186 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03245 -0.18332 -0.00139 -0.21427 2 R2 -0.65810 -0.04737 -0.00107 0.00550 3 R3 0.00173 -0.00082 -0.00033 0.01015 4 R4 0.00144 0.00117 -0.00106 0.01564 5 R5 -0.03321 0.19813 -0.00039 0.01728 6 R6 0.00000 0.00065 0.00005 0.01891 7 R7 0.65968 0.04996 -0.00119 0.02133 8 R8 -0.00172 -0.00010 -0.00041 0.02202 9 R9 -0.00142 0.00184 -0.00011 0.02442 10 R10 -0.03211 -0.19104 0.00012 0.02563 11 R11 -0.00142 -0.00137 0.00072 0.02628 12 R12 -0.00172 -0.00366 0.00002 0.02981 13 R13 0.03289 0.20035 -0.00090 0.04323 14 R14 0.00000 -0.00007 -0.00148 0.05020 15 R15 0.00144 0.00105 0.00081 0.05118 16 R16 0.00173 0.00088 -0.00029 0.05520 17 A1 0.07337 -0.23864 -0.00063 0.06430 18 A2 -0.00247 0.15083 0.00009 0.07088 19 A3 -0.01555 -0.00716 -0.00033 0.07291 20 A4 -0.01595 0.06015 -0.00180 0.07583 21 A5 0.00925 -0.04594 -0.00007 0.07740 22 A6 -0.01536 -0.01008 0.00051 0.09665 23 A7 0.00079 0.01316 0.00162 0.11830 24 A8 0.00765 0.03612 0.00287 0.13444 25 A9 -0.00836 -0.05157 0.00081 0.14067 26 A10 -0.07321 0.23754 -0.00002 0.14352 27 A11 0.00238 -0.10352 0.00039 0.15700 28 A12 0.01364 -0.01183 -0.00175 0.28482 29 A13 0.01715 -0.04580 -0.00132 0.37303 30 A14 -0.00774 0.04116 -0.00029 0.37870 31 A15 0.01553 -0.01392 0.00010 0.38270 32 A16 -0.07257 -0.23880 0.00015 0.38337 33 A17 -0.00987 -0.08004 0.00066 0.38565 34 A18 0.01607 0.07773 -0.00013 0.38630 35 A19 0.01513 -0.00430 0.00045 0.38733 36 A20 0.00256 0.13683 -0.00025 0.38780 37 A21 0.01569 0.01010 0.00032 0.38804 38 A22 -0.00086 -0.01071 0.00058 0.38969 39 A23 -0.00808 0.03946 -0.00065 0.39224 40 A24 0.00905 -0.03279 0.00133 0.40040 41 A25 0.07324 0.25965 -0.00257 0.50884 42 A26 0.00876 0.04600 0.00222 0.54566 43 A27 -0.01815 -0.04755 0.000001000.00000 44 A28 -0.01301 -0.01117 0.000001000.00000 45 A29 -0.00303 -0.13398 0.000001000.00000 46 A30 -0.01594 -0.00413 0.000001000.00000 47 D1 0.06235 -0.13876 0.000001000.00000 48 D2 0.06371 -0.12130 0.000001000.00000 49 D3 0.05325 -0.15517 0.000001000.00000 50 D4 0.05460 -0.13771 0.000001000.00000 51 D5 -0.01073 0.07753 0.000001000.00000 52 D6 -0.00937 0.09499 0.000001000.00000 53 D7 -0.00105 -0.08862 0.000001000.00000 54 D8 0.03910 0.02161 0.000001000.00000 55 D9 0.08765 0.01411 0.000001000.00000 56 D10 -0.08789 -0.03585 0.000001000.00000 57 D11 -0.04774 0.07438 0.000001000.00000 58 D12 0.00080 0.06688 0.000001000.00000 59 D13 -0.03923 -0.02373 0.000001000.00000 60 D14 0.00092 0.08650 0.000001000.00000 61 D15 0.04946 0.07900 0.000001000.00000 62 D16 0.06082 -0.12858 0.000001000.00000 63 D17 0.05432 -0.15032 0.000001000.00000 64 D18 -0.01156 0.10357 0.000001000.00000 65 D19 0.06249 -0.12948 0.000001000.00000 66 D20 0.05598 -0.15122 0.000001000.00000 67 D21 -0.00989 0.10267 0.000001000.00000 68 D22 0.00112 -0.10334 0.000001000.00000 69 D23 0.03980 -0.01006 0.000001000.00000 70 D24 0.08797 -0.01587 0.000001000.00000 71 D25 -0.08766 0.02148 0.000001000.00000 72 D26 -0.04898 0.11476 0.000001000.00000 73 D27 -0.00080 0.10895 0.000001000.00000 74 D28 -0.03891 -0.00190 0.000001000.00000 75 D29 -0.00023 0.09138 0.000001000.00000 76 D30 0.04795 0.08556 0.000001000.00000 77 D31 -0.06195 -0.15842 0.000001000.00000 78 D32 -0.06411 -0.13939 0.000001000.00000 79 D33 0.01109 0.10665 0.000001000.00000 80 D34 0.00893 0.12568 0.000001000.00000 81 D35 -0.05248 -0.14643 0.000001000.00000 82 D36 -0.05464 -0.12739 0.000001000.00000 83 D37 -0.06184 -0.12830 0.000001000.00000 84 D38 0.01001 0.12073 0.000001000.00000 85 D39 -0.05551 -0.16186 0.000001000.00000 86 D40 -0.06314 -0.13279 0.000001000.00000 87 D41 0.00871 0.11625 0.000001000.00000 88 D42 -0.05681 -0.16635 0.000001000.00000 RFO step: Lambda0=9.053698012D-06 Lambda=-6.30555308D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02511403 RMS(Int)= 0.00032255 Iteration 2 RMS(Cart)= 0.00033887 RMS(Int)= 0.00011896 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62750 -0.00197 0.00000 -0.00299 -0.00283 2.62466 R2 5.93028 0.00149 0.00000 0.01745 0.01740 5.94768 R3 2.03373 -0.00003 0.00000 -0.00041 -0.00041 2.03332 R4 2.02960 0.00021 0.00000 0.00032 0.00032 2.02992 R5 2.62431 -0.00169 0.00000 0.00102 0.00115 2.62546 R6 2.03305 0.00014 0.00000 -0.00002 -0.00002 2.03304 R7 5.95421 0.00030 0.00000 -0.00671 -0.00692 5.94729 R8 2.03310 -0.00006 0.00000 0.00016 0.00016 2.03326 R9 2.03008 0.00007 0.00000 -0.00004 -0.00004 2.03005 R10 2.62929 -0.00012 0.00000 -0.00458 -0.00445 2.62483 R11 2.02980 -0.00008 0.00000 0.00014 0.00014 2.02994 R12 2.03380 0.00002 0.00000 -0.00048 -0.00048 2.03332 R13 2.62259 0.00136 0.00000 0.00300 0.00316 2.62575 R14 2.03304 -0.00016 0.00000 0.00001 0.00001 2.03305 R15 2.03026 -0.00011 0.00000 -0.00019 -0.00019 2.03007 R16 2.03267 0.00015 0.00000 0.00060 0.00060 2.03327 A1 0.99163 0.00225 0.00000 0.01583 0.01589 1.00751 A2 2.06446 -0.00140 0.00000 0.01162 0.01133 2.07579 A3 2.08120 0.00014 0.00000 -0.00620 -0.00609 2.07511 A4 2.44025 -0.00051 0.00000 0.01044 0.01007 2.45033 A5 1.72934 -0.00102 0.00000 -0.03175 -0.03184 1.69749 A6 1.98348 0.00096 0.00000 0.00414 0.00408 1.98756 A7 2.11493 -0.00184 0.00000 -0.01297 -0.01277 2.10217 A8 2.05840 0.00080 0.00000 0.00516 0.00500 2.06340 A9 2.05966 0.00078 0.00000 0.00364 0.00353 2.06319 A10 1.00725 0.00086 0.00000 0.00274 0.00277 1.01002 A11 2.09027 -0.00072 0.00000 -0.01143 -0.01150 2.07877 A12 2.07740 -0.00025 0.00000 -0.00390 -0.00401 2.07339 A13 2.46433 0.00037 0.00000 -0.00578 -0.00581 2.45852 A14 1.67707 -0.00070 0.00000 0.01175 0.01174 1.68880 A15 1.98142 0.00054 0.00000 0.00501 0.00493 1.98635 A16 0.99967 0.00103 0.00000 0.00654 0.00651 1.00618 A17 1.71585 0.00020 0.00000 -0.01719 -0.01728 1.69857 A18 2.44603 -0.00074 0.00000 0.00419 0.00393 2.44996 A19 2.07753 -0.00008 0.00000 -0.00183 -0.00186 2.07567 A20 2.05947 -0.00014 0.00000 0.01702 0.01695 2.07642 A21 1.99098 0.00003 0.00000 -0.00393 -0.00410 1.98688 A22 2.09513 0.00081 0.00000 0.00861 0.00885 2.10398 A23 2.06387 -0.00021 0.00000 -0.00113 -0.00124 2.06263 A24 2.06857 -0.00041 0.00000 -0.00598 -0.00610 2.06247 A25 1.02171 -0.00087 0.00000 -0.01318 -0.01313 1.00858 A26 1.65846 0.00089 0.00000 0.03169 0.03164 1.69010 A27 2.47195 0.00039 0.00000 -0.01460 -0.01486 2.45709 A28 2.06580 0.00004 0.00000 0.00845 0.00852 2.07432 A29 2.09034 0.00055 0.00000 -0.01067 -0.01104 2.07930 A30 1.98903 -0.00083 0.00000 -0.00308 -0.00297 1.98605 D1 0.78172 -0.00042 0.00000 -0.01745 -0.01743 0.76428 D2 -2.01818 0.00025 0.00000 -0.00458 -0.00462 -2.02280 D3 3.10671 -0.00020 0.00000 -0.00750 -0.00729 3.09942 D4 0.30682 0.00047 0.00000 0.00537 0.00552 0.31234 D5 -0.63855 -0.00043 0.00000 0.01081 0.01084 -0.62771 D6 2.84474 0.00024 0.00000 0.02367 0.02365 2.86839 D7 -3.10648 -0.00044 0.00000 -0.02976 -0.02978 -3.13626 D8 1.07622 -0.00012 0.00000 -0.02244 -0.02236 1.05386 D9 -1.37007 -0.00071 0.00000 -0.05705 -0.05683 -1.42690 D10 1.50256 -0.00094 0.00000 -0.06100 -0.06119 1.44137 D11 -0.59793 -0.00062 0.00000 -0.05368 -0.05377 -0.65170 D12 -3.04421 -0.00121 0.00000 -0.08829 -0.08824 -3.13246 D13 -1.02752 -0.00001 0.00000 -0.01919 -0.01934 -1.04686 D14 -3.12800 0.00030 0.00000 -0.01187 -0.01192 -3.13993 D15 0.70889 -0.00028 0.00000 -0.04648 -0.04640 0.66250 D16 -0.75877 0.00101 0.00000 -0.00197 -0.00195 -0.76072 D17 -3.10575 0.00019 0.00000 0.00074 0.00072 -3.10503 D18 0.60337 0.00085 0.00000 0.01908 0.01905 0.62242 D19 2.04089 0.00035 0.00000 -0.01457 -0.01448 2.02641 D20 -0.30609 -0.00048 0.00000 -0.01185 -0.01181 -0.31790 D21 -2.88016 0.00018 0.00000 0.00649 0.00652 -2.87364 D22 -3.11249 0.00045 0.00000 -0.02410 -0.02409 -3.13658 D23 -1.03059 0.00002 0.00000 -0.01631 -0.01633 -1.04692 D24 1.49872 -0.00089 0.00000 -0.05736 -0.05736 1.44136 D25 -1.38984 0.00009 0.00000 -0.03727 -0.03726 -1.42709 D26 0.69206 -0.00034 0.00000 -0.02948 -0.02950 0.66256 D27 -3.06182 -0.00125 0.00000 -0.07053 -0.07052 -3.13234 D28 1.06493 0.00050 0.00000 -0.01080 -0.01081 1.05412 D29 -3.13636 0.00007 0.00000 -0.00302 -0.00305 -3.13941 D30 -0.60705 -0.00084 0.00000 -0.04407 -0.04408 -0.65112 D31 0.76767 0.00119 0.00000 -0.00157 -0.00159 0.76608 D32 -2.01682 0.00067 0.00000 -0.00495 -0.00504 -2.02187 D33 -0.64227 0.00016 0.00000 0.01614 0.01620 -0.62607 D34 2.85642 -0.00035 0.00000 0.01277 0.01276 2.86918 D35 3.10250 0.00047 0.00000 -0.00225 -0.00214 3.10035 D36 0.31800 -0.00004 0.00000 -0.00563 -0.00559 0.31241 D37 -0.74875 -0.00050 0.00000 -0.01370 -0.01370 -0.76245 D38 0.60673 0.00008 0.00000 0.01402 0.01405 0.62078 D39 -3.10752 -0.00063 0.00000 0.00312 0.00288 -3.10464 D40 2.03480 0.00005 0.00000 -0.00933 -0.00927 2.02552 D41 -2.89291 0.00063 0.00000 0.01839 0.01848 -2.87443 D42 -0.32398 -0.00008 0.00000 0.00749 0.00731 -0.31666 Item Value Threshold Converged? Maximum Force 0.002250 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.083372 0.001800 NO RMS Displacement 0.025134 0.001200 NO Predicted change in Energy=-3.243798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502495 -0.105110 0.455630 2 6 0 -1.133494 0.477741 -0.749857 3 6 0 -0.175925 -0.122402 -1.558026 4 6 0 0.176933 0.116397 1.560169 5 6 0 1.133904 -0.477428 0.747207 6 6 0 1.502099 0.111502 -0.456231 7 1 0 -2.217546 0.400334 1.080910 8 1 0 -1.333939 1.525282 -0.890935 9 1 0 1.336138 -1.525375 0.882677 10 1 0 1.539819 1.183290 -0.518668 11 1 0 2.220453 -0.385450 -1.084481 12 1 0 -1.547304 -1.176306 0.522020 13 1 0 0.118401 0.365036 -2.470967 14 1 0 -0.139216 -1.194880 -1.607700 15 1 0 0.139143 1.188230 1.620517 16 1 0 -0.116941 -0.380929 2.467943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388913 0.000000 3 C 2.411410 1.389333 0.000000 4 C 2.022264 2.680300 3.147170 0.000000 5 C 2.678476 2.880042 2.675032 1.389003 0.000000 6 C 3.147379 2.677069 2.020997 2.412873 1.389485 7 H 1.075987 2.129054 3.377196 2.458422 3.480523 8 H 2.121280 1.075836 2.121526 3.205558 3.575557 9 H 3.202711 3.574455 3.195575 2.120888 1.075846 10 H 3.444547 2.774499 2.393506 2.705047 2.127249 11 H 4.038672 3.479372 2.456841 3.379645 2.131697 12 H 1.074186 2.127154 2.705178 2.392034 2.779931 13 H 3.378359 2.131235 1.075957 4.039221 3.478166 14 H 2.702491 2.126533 1.074255 3.443079 2.771490 15 H 2.392627 2.782638 3.452559 1.074196 2.127590 16 H 2.458707 3.482088 4.034693 1.075987 2.129520 6 7 8 9 10 6 C 0.000000 7 H 4.035094 0.000000 8 H 3.198570 2.436071 0.000000 9 H 2.121222 4.046767 4.425101 0.000000 10 H 1.074268 4.158060 2.917880 3.056488 0.000000 11 H 1.075961 5.000221 4.040057 2.439499 1.801209 12 H 3.451707 1.802048 3.056231 2.926800 4.022567 13 H 2.457247 4.251320 2.439665 4.037755 2.549792 14 H 2.392995 3.754036 3.056206 2.913396 3.108189 15 H 2.707375 2.542821 2.931035 3.056282 2.556958 16 H 3.378546 2.635674 4.049295 2.436034 3.756525 11 12 13 14 15 11 H 0.000000 12 H 4.171605 0.000000 13 H 2.627584 3.756099 0.000000 14 H 2.548915 2.553187 1.801370 0.000000 15 H 3.758369 3.105129 4.173526 4.022199 0.000000 16 H 4.252429 2.542672 5.000468 4.156186 1.801657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978897 1.205806 -0.253745 2 6 0 1.413572 -0.001520 0.277761 3 6 0 0.975806 -1.205595 -0.259651 4 6 0 -0.978630 1.207120 0.253835 5 6 0 -1.412387 -0.000603 -0.277757 6 6 0 -0.977289 -1.205746 0.259819 7 1 0 1.302153 2.123402 0.205897 8 1 0 1.806313 -0.004503 1.279344 9 1 0 -1.803613 -0.003290 -1.279944 10 1 0 -0.820730 -1.273748 1.320440 11 1 0 -1.300440 -2.127599 -0.191238 12 1 0 0.826131 1.281008 -1.314350 13 1 0 1.299304 -2.127889 0.190245 14 1 0 0.818641 -1.272161 -1.320260 15 1 0 -0.826473 1.283197 1.314475 16 1 0 -1.301108 2.124804 -0.206179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912562 4.0305972 2.4706727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7343886039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999451 -0.000603 0.000301 0.033135 Ang= -3.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619317885 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298222 0.000039971 0.000066399 2 6 0.000299171 0.000069152 0.000043274 3 6 0.000247523 -0.000088774 -0.000038450 4 6 0.000084650 0.000071410 -0.000081278 5 6 0.000215848 -0.000018784 -0.000061523 6 6 -0.000510908 0.000091469 -0.000106396 7 1 -0.000047126 -0.000161906 0.000092503 8 1 0.000017658 0.000002423 0.000010220 9 1 0.000005584 -0.000018507 -0.000009007 10 1 0.000033498 -0.000004290 0.000013947 11 1 0.000015414 -0.000153523 0.000167371 12 1 -0.000015499 -0.000003662 0.000030370 13 1 -0.000074883 0.000098402 0.000016443 14 1 0.000043338 0.000000657 -0.000095987 15 1 0.000019340 0.000018744 -0.000055450 16 1 -0.000035387 0.000057218 0.000007562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510908 RMS 0.000124103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331316 RMS 0.000098219 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20651 0.00603 0.01001 0.01480 0.01687 Eigenvalues --- 0.01803 0.02052 0.02274 0.02463 0.02553 Eigenvalues --- 0.02714 0.03011 0.04225 0.05040 0.05279 Eigenvalues --- 0.05577 0.06448 0.07131 0.07239 0.07586 Eigenvalues --- 0.07782 0.09345 0.11708 0.13774 0.14159 Eigenvalues --- 0.14379 0.15776 0.28340 0.37477 0.37877 Eigenvalues --- 0.38272 0.38341 0.38581 0.38631 0.38735 Eigenvalues --- 0.38782 0.38809 0.38976 0.39309 0.40179 Eigenvalues --- 0.51002 0.548161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A10 A16 A1 R13 1 0.25335 0.24411 -0.24118 -0.23367 0.20411 R5 R10 R1 D20 D42 1 0.19601 -0.19580 -0.19268 -0.16757 -0.16700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03244 -0.19268 0.00040 -0.20651 2 R2 -0.65878 -0.03884 -0.00027 0.00603 3 R3 0.00172 -0.00109 -0.00001 0.01001 4 R4 0.00143 0.00041 -0.00007 0.01480 5 R5 -0.03259 0.19601 0.00003 0.01687 6 R6 0.00000 0.00058 0.00003 0.01803 7 R7 0.65875 0.03927 0.00001 0.02052 8 R8 -0.00172 -0.00033 0.00004 0.02274 9 R9 -0.00143 0.00205 0.00000 0.02463 10 R10 -0.03251 -0.19580 0.00004 0.02553 11 R11 -0.00143 -0.00137 -0.00009 0.02714 12 R12 -0.00172 -0.00362 0.00001 0.03011 13 R13 0.03265 0.20411 0.00001 0.04225 14 R14 0.00000 -0.00023 0.00005 0.05040 15 R15 0.00143 0.00134 -0.00008 0.05279 16 R16 0.00172 0.00085 0.00007 0.05577 17 A1 0.07335 -0.23367 0.00003 0.06448 18 A2 -0.00224 0.14894 -0.00003 0.07131 19 A3 -0.01459 -0.01350 -0.00003 0.07239 20 A4 -0.01706 0.06024 0.00000 0.07586 21 A5 0.00901 -0.05369 -0.00011 0.07782 22 A6 -0.01572 -0.00481 -0.00005 0.09345 23 A7 0.00007 0.00012 -0.00027 0.11708 24 A8 0.00841 0.04238 -0.00027 0.13774 25 A9 -0.00849 -0.04721 0.00015 0.14159 26 A10 -0.07331 0.24411 0.00000 0.14379 27 A11 0.00267 -0.10587 -0.00009 0.15776 28 A12 0.01428 -0.02410 0.00014 0.28340 29 A13 0.01717 -0.03024 -0.00023 0.37477 30 A14 -0.00890 0.03078 0.00006 0.37877 31 A15 0.01569 -0.01240 0.00000 0.38272 32 A16 -0.07341 -0.24118 -0.00004 0.38341 33 A17 -0.00894 -0.06434 -0.00009 0.38581 34 A18 0.01704 0.06404 0.00004 0.38631 35 A19 0.01458 -0.00577 0.00003 0.38735 36 A20 0.00225 0.14354 0.00002 0.38782 37 A21 0.01567 0.00242 -0.00004 0.38809 38 A22 -0.00008 -0.00746 -0.00004 0.38976 39 A23 -0.00837 0.03881 0.00017 0.39309 40 A24 0.00845 -0.03557 -0.00026 0.40179 41 A25 0.07337 0.25335 0.00025 0.51002 42 A26 0.00881 0.04890 -0.00038 0.54816 43 A27 -0.01715 -0.04694 0.000001000.00000 44 A28 -0.01427 -0.01627 0.000001000.00000 45 A29 -0.00259 -0.13232 0.000001000.00000 46 A30 -0.01565 -0.00349 0.000001000.00000 47 D1 0.06171 -0.13971 0.000001000.00000 48 D2 0.06341 -0.11554 0.000001000.00000 49 D3 0.05388 -0.15665 0.000001000.00000 50 D4 0.05558 -0.13249 0.000001000.00000 51 D5 -0.01089 0.08112 0.000001000.00000 52 D6 -0.00919 0.10529 0.000001000.00000 53 D7 -0.00021 -0.08168 0.000001000.00000 54 D8 0.03921 0.02690 0.000001000.00000 55 D9 0.08782 0.01318 0.000001000.00000 56 D10 -0.08780 -0.03223 0.000001000.00000 57 D11 -0.04838 0.07636 0.000001000.00000 58 D12 0.00023 0.06263 0.000001000.00000 59 D13 -0.03932 -0.01282 0.000001000.00000 60 D14 0.00010 0.09577 0.000001000.00000 61 D15 0.04871 0.08204 0.000001000.00000 62 D16 0.06172 -0.12164 0.000001000.00000 63 D17 0.05423 -0.16121 0.000001000.00000 64 D18 -0.01079 0.10389 0.000001000.00000 65 D19 0.06337 -0.12801 0.000001000.00000 66 D20 0.05588 -0.16757 0.000001000.00000 67 D21 -0.00913 0.09752 0.000001000.00000 68 D22 0.00022 -0.09248 0.000001000.00000 69 D23 0.03930 -0.00566 0.000001000.00000 70 D24 0.08781 -0.02396 0.000001000.00000 71 D25 -0.08785 0.02826 0.000001000.00000 72 D26 -0.04876 0.11508 0.000001000.00000 73 D27 -0.00026 0.09677 0.000001000.00000 74 D28 -0.03923 0.01143 0.000001000.00000 75 D29 -0.00014 0.09825 0.000001000.00000 76 D30 0.04836 0.07994 0.000001000.00000 77 D31 -0.06172 -0.14550 0.000001000.00000 78 D32 -0.06339 -0.12520 0.000001000.00000 79 D33 0.01092 0.10095 0.000001000.00000 80 D34 0.00925 0.12124 0.000001000.00000 81 D35 -0.05389 -0.15741 0.000001000.00000 82 D36 -0.05556 -0.13711 0.000001000.00000 83 D37 -0.06170 -0.13111 0.000001000.00000 84 D38 0.01087 0.12007 0.000001000.00000 85 D39 -0.05420 -0.16142 0.000001000.00000 86 D40 -0.06335 -0.13669 0.000001000.00000 87 D41 0.00921 0.11449 0.000001000.00000 88 D42 -0.05585 -0.16700 0.000001000.00000 RFO step: Lambda0=7.741026428D-07 Lambda=-1.53774227D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00621219 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62466 0.00031 0.00000 0.00169 0.00170 2.62637 R2 5.94768 -0.00009 0.00000 -0.00309 -0.00310 5.94458 R3 2.03332 0.00001 0.00000 0.00008 0.00008 2.03340 R4 2.02992 0.00001 0.00000 0.00024 0.00024 2.03015 R5 2.62546 0.00021 0.00000 -0.00038 -0.00037 2.62509 R6 2.03304 0.00000 0.00000 0.00005 0.00005 2.03308 R7 5.94729 -0.00010 0.00000 -0.00352 -0.00352 5.94376 R8 2.03326 0.00001 0.00000 0.00015 0.00015 2.03341 R9 2.03005 0.00001 0.00000 -0.00005 -0.00005 2.03000 R10 2.62483 -0.00006 0.00000 0.00119 0.00120 2.62603 R11 2.02994 0.00001 0.00000 0.00021 0.00021 2.03015 R12 2.03332 -0.00001 0.00000 0.00006 0.00006 2.03338 R13 2.62575 -0.00022 0.00000 -0.00089 -0.00088 2.62486 R14 2.03305 0.00002 0.00000 0.00003 0.00003 2.03308 R15 2.03007 0.00000 0.00000 -0.00011 -0.00011 2.02997 R16 2.03327 -0.00002 0.00000 0.00011 0.00011 2.03338 A1 1.00751 -0.00033 0.00000 -0.00025 -0.00025 1.00727 A2 2.07579 0.00024 0.00000 0.00173 0.00172 2.07751 A3 2.07511 -0.00001 0.00000 -0.00024 -0.00024 2.07486 A4 2.45033 0.00012 0.00000 0.00648 0.00648 2.45681 A5 1.69749 0.00007 0.00000 -0.00380 -0.00380 1.69369 A6 1.98756 -0.00014 0.00000 -0.00215 -0.00215 1.98541 A7 2.10217 0.00017 0.00000 0.00171 0.00173 2.10389 A8 2.06340 -0.00006 0.00000 -0.00111 -0.00112 2.06228 A9 2.06319 -0.00009 0.00000 -0.00065 -0.00066 2.06253 A10 1.01002 0.00002 0.00000 -0.00340 -0.00341 1.00661 A11 2.07877 -0.00004 0.00000 -0.00309 -0.00312 2.07566 A12 2.07339 0.00005 0.00000 0.00194 0.00194 2.07533 A13 2.45852 -0.00013 0.00000 -0.00535 -0.00537 2.45315 A14 1.68880 0.00014 0.00000 0.00815 0.00815 1.69696 A15 1.98635 -0.00002 0.00000 0.00031 0.00032 1.98667 A16 1.00618 -0.00017 0.00000 0.00234 0.00234 1.00852 A17 1.69857 -0.00006 0.00000 -0.00488 -0.00488 1.69369 A18 2.44996 0.00013 0.00000 0.00625 0.00625 2.45621 A19 2.07567 -0.00002 0.00000 -0.00152 -0.00152 2.07415 A20 2.07642 0.00010 0.00000 0.00095 0.00093 2.07735 A21 1.98688 -0.00003 0.00000 -0.00116 -0.00115 1.98573 A22 2.10398 -0.00012 0.00000 -0.00177 -0.00176 2.10222 A23 2.06263 0.00007 0.00000 0.00035 0.00034 2.06297 A24 2.06247 0.00002 0.00000 0.00060 0.00059 2.06307 A25 1.00858 0.00019 0.00000 -0.00091 -0.00092 1.00766 A26 1.69010 -0.00001 0.00000 0.00591 0.00591 1.69601 A27 2.45709 -0.00007 0.00000 -0.00251 -0.00253 2.45456 A28 2.07432 0.00003 0.00000 0.00003 0.00003 2.07435 A29 2.07930 -0.00017 0.00000 -0.00411 -0.00411 2.07518 A30 1.98605 0.00008 0.00000 0.00086 0.00085 1.98690 D1 0.76428 -0.00001 0.00000 -0.00164 -0.00164 0.76265 D2 -2.02280 -0.00006 0.00000 -0.00131 -0.00132 -2.02411 D3 3.09942 0.00000 0.00000 0.00546 0.00547 3.10489 D4 0.31234 -0.00005 0.00000 0.00579 0.00579 0.31813 D5 -0.62771 0.00011 0.00000 0.00353 0.00353 -0.62418 D6 2.86839 0.00005 0.00000 0.00386 0.00385 2.87224 D7 -3.13626 -0.00002 0.00000 -0.00694 -0.00694 3.13999 D8 1.05386 -0.00003 0.00000 -0.00330 -0.00330 1.05056 D9 -1.42690 -0.00006 0.00000 -0.01359 -0.01358 -1.44049 D10 1.44137 0.00002 0.00000 -0.00642 -0.00642 1.43495 D11 -0.65170 0.00002 0.00000 -0.00278 -0.00278 -0.65448 D12 -3.13246 -0.00002 0.00000 -0.01306 -0.01306 3.13766 D13 -1.04686 -0.00002 0.00000 -0.00469 -0.00469 -1.05154 D14 -3.13993 -0.00002 0.00000 -0.00105 -0.00104 -3.14097 D15 0.66250 -0.00006 0.00000 -0.01133 -0.01133 0.65117 D16 -0.76072 -0.00019 0.00000 -0.00312 -0.00312 -0.76384 D17 -3.10503 -0.00005 0.00000 0.00279 0.00277 -3.10225 D18 0.62242 -0.00003 0.00000 0.00423 0.00423 0.62664 D19 2.02641 -0.00013 0.00000 -0.00354 -0.00353 2.02287 D20 -0.31790 0.00001 0.00000 0.00237 0.00236 -0.31554 D21 -2.87364 0.00003 0.00000 0.00381 0.00382 -2.86983 D22 -3.13658 -0.00010 0.00000 -0.00663 -0.00663 3.13998 D23 -1.04692 -0.00004 0.00000 -0.00576 -0.00576 -1.05269 D24 1.44136 -0.00001 0.00000 -0.00786 -0.00787 1.43349 D25 -1.42709 -0.00009 0.00000 -0.01317 -0.01315 -1.44025 D26 0.66256 -0.00004 0.00000 -0.01230 -0.01229 0.65028 D27 -3.13234 0.00000 0.00000 -0.01440 -0.01439 3.13645 D28 1.05412 -0.00007 0.00000 -0.00437 -0.00436 1.04976 D29 -3.13941 -0.00001 0.00000 -0.00350 -0.00350 3.14028 D30 -0.65112 0.00002 0.00000 -0.00560 -0.00561 -0.65673 D31 0.76608 -0.00018 0.00000 -0.00475 -0.00475 0.76133 D32 -2.02187 -0.00012 0.00000 -0.00229 -0.00229 -2.02415 D33 -0.62607 0.00000 0.00000 -0.00081 -0.00081 -0.62688 D34 2.86918 0.00007 0.00000 0.00165 0.00165 2.87082 D35 3.10035 -0.00009 0.00000 0.00276 0.00276 3.10312 D36 0.31241 -0.00002 0.00000 0.00522 0.00523 0.31763 D37 -0.76245 -0.00001 0.00000 0.00007 0.00007 -0.76238 D38 0.62078 0.00009 0.00000 0.00748 0.00747 0.62825 D39 -3.10464 -0.00001 0.00000 0.00184 0.00183 -3.10280 D40 2.02552 -0.00006 0.00000 -0.00245 -0.00244 2.02308 D41 -2.87443 0.00003 0.00000 0.00496 0.00496 -2.86947 D42 -0.31666 -0.00006 0.00000 -0.00068 -0.00068 -0.31734 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.021445 0.001800 NO RMS Displacement 0.006216 0.001200 NO Predicted change in Energy=-7.315917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501192 -0.109479 0.457413 2 6 0 -1.132591 0.477038 -0.747457 3 6 0 -0.175376 -0.118715 -1.558953 4 6 0 0.174976 0.120738 1.557593 5 6 0 1.133182 -0.477390 0.748162 6 6 0 1.500906 0.107218 -0.456985 7 1 0 -2.220001 0.390183 1.083104 8 1 0 -1.333764 1.524994 -0.884542 9 1 0 1.333846 -1.525190 0.887170 10 1 0 1.544529 1.178610 -0.521381 11 1 0 2.218778 -0.395602 -1.081202 12 1 0 -1.542248 -1.181076 0.521739 13 1 0 0.117005 0.376385 -2.468482 14 1 0 -0.138324 -1.190727 -1.617164 15 1 0 0.138902 1.193053 1.612171 16 1 0 -0.118596 -0.370105 2.469021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389813 0.000000 3 C 2.413215 1.389139 0.000000 4 C 2.018151 2.673936 3.145305 0.000000 5 C 2.675783 2.877766 2.676518 1.389638 0.000000 6 C 3.145739 2.675154 2.018737 2.411804 1.389017 7 H 1.076028 2.130952 3.379339 2.456350 3.479756 8 H 2.121409 1.075860 2.120961 3.195662 3.572267 9 H 3.197869 3.572706 3.199912 2.121679 1.075859 10 H 3.448714 2.776740 2.391167 2.704978 2.126802 11 H 4.035762 3.479161 2.457007 3.377421 2.128799 12 H 1.074311 2.127914 2.706701 2.390935 2.775674 13 H 3.378681 2.129213 1.076036 4.034600 3.479705 14 H 2.707467 2.127533 1.074231 3.449229 2.778552 15 H 2.391644 2.774385 3.446089 1.074309 2.127318 16 H 2.454804 3.477293 4.036211 1.076017 2.130684 6 7 8 9 10 6 C 0.000000 7 H 4.036965 0.000000 8 H 3.198164 2.438204 0.000000 9 H 2.121183 4.041889 4.422525 0.000000 10 H 1.074212 4.167454 2.921718 3.055968 0.000000 11 H 1.076018 5.000443 4.043256 2.435891 1.801709 12 H 3.446504 1.800927 3.056781 2.919567 4.022986 13 H 2.456370 4.251535 2.435755 4.044390 2.544128 14 H 2.391183 3.758205 3.056298 2.924182 3.105881 15 H 2.704717 2.547338 2.917620 3.056527 2.555003 16 H 3.378185 2.629583 4.039111 2.438455 3.755930 11 12 13 14 15 11 H 0.000000 12 H 4.163137 0.000000 13 H 2.634000 3.757689 0.000000 14 H 2.544683 2.558516 1.801603 0.000000 15 H 3.755525 3.106734 4.161629 4.023415 0.000000 16 H 4.250654 2.544871 4.999169 4.167820 1.801100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979396 1.203788 -0.257763 2 6 0 1.411400 -0.003907 0.277426 3 6 0 0.973120 -1.209418 -0.255829 4 6 0 -0.971780 1.208531 0.257815 5 6 0 -1.412341 0.004196 -0.277515 6 6 0 -0.979736 -1.203259 0.255658 7 1 0 1.307183 2.122924 0.195649 8 1 0 1.802684 -0.004128 1.279610 9 1 0 -1.804223 0.006306 -1.279462 10 1 0 -0.827184 -1.276478 1.316458 11 1 0 -1.307998 -2.120662 -0.200883 12 1 0 0.824729 1.275543 -1.318458 13 1 0 1.295041 -2.128590 0.201712 14 1 0 0.820132 -1.282968 -1.316563 15 1 0 -0.817589 1.278506 1.318696 16 1 0 -1.293133 2.129962 -0.195517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903936 4.0385187 2.4733207 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8040039944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 -0.000075 0.001301 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319895 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267402 0.000013558 -0.000248451 2 6 -0.000394936 -0.000091642 0.000195875 3 6 -0.000207784 0.000041810 -0.000083396 4 6 0.000017979 -0.000037596 0.000157759 5 6 -0.000336050 -0.000036199 0.000235511 6 6 0.000552595 -0.000025857 0.000124055 7 1 0.000082252 0.000121935 -0.000034102 8 1 -0.000033476 -0.000007597 -0.000011990 9 1 0.000007840 0.000019744 0.000021691 10 1 -0.000020468 0.000019657 -0.000086828 11 1 -0.000057842 0.000108932 -0.000187812 12 1 -0.000003884 0.000018561 -0.000105264 13 1 0.000090066 -0.000074547 0.000004009 14 1 -0.000005454 -0.000002465 0.000034790 15 1 -0.000021336 -0.000022387 -0.000022901 16 1 0.000063096 -0.000045906 0.000007051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552595 RMS 0.000146034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469338 RMS 0.000099582 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.21068 0.00742 0.00862 0.01612 0.01739 Eigenvalues --- 0.01775 0.02074 0.02285 0.02463 0.02607 Eigenvalues --- 0.02895 0.03055 0.04315 0.05181 0.05368 Eigenvalues --- 0.05574 0.06450 0.07179 0.07253 0.07716 Eigenvalues --- 0.07822 0.09399 0.11771 0.13938 0.14281 Eigenvalues --- 0.14388 0.15876 0.28528 0.37790 0.37925 Eigenvalues --- 0.38274 0.38346 0.38601 0.38641 0.38738 Eigenvalues --- 0.38783 0.38812 0.38989 0.39578 0.40932 Eigenvalues --- 0.51257 0.551061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A10 A16 A1 R13 1 0.25649 0.24551 -0.24356 -0.23513 0.20081 R10 R5 R1 D20 D42 1 -0.19567 0.19527 -0.19086 -0.16882 -0.16290 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03261 -0.19086 -0.00023 -0.21068 2 R2 -0.65884 -0.04134 0.00009 0.00742 3 R3 0.00172 -0.00121 0.00003 0.00862 4 R4 0.00143 0.00031 -0.00008 0.01612 5 R5 -0.03255 0.19527 -0.00004 0.01739 6 R6 0.00000 0.00054 0.00008 0.01775 7 R7 0.65879 0.04663 0.00004 0.02074 8 R8 -0.00172 -0.00026 -0.00001 0.02285 9 R9 -0.00143 0.00192 0.00000 0.02463 10 R10 -0.03255 -0.19567 -0.00005 0.02607 11 R11 -0.00143 -0.00148 0.00007 0.02895 12 R12 -0.00172 -0.00376 -0.00006 0.03055 13 R13 0.03252 0.20081 0.00006 0.04315 14 R14 0.00000 -0.00016 0.00009 0.05181 15 R15 0.00143 0.00097 -0.00008 0.05368 16 R16 0.00172 0.00061 0.00001 0.05574 17 A1 0.07325 -0.23513 0.00000 0.06450 18 A2 -0.00263 0.15092 -0.00004 0.07179 19 A3 -0.01441 -0.01506 0.00003 0.07253 20 A4 -0.01696 0.05579 0.00004 0.07716 21 A5 0.00888 -0.04836 -0.00009 0.07822 22 A6 -0.01564 -0.00539 0.00007 0.09399 23 A7 0.00002 0.00060 0.00020 0.11771 24 A8 0.00848 0.04178 0.00018 0.13938 25 A9 -0.00847 -0.04718 -0.00020 0.14281 26 A10 -0.07330 0.24551 -0.00002 0.14388 27 A11 0.00246 -0.10291 0.00009 0.15876 28 A12 0.01454 -0.02489 -0.00020 0.28528 29 A13 0.01691 -0.02844 0.00017 0.37790 30 A14 -0.00894 0.02656 -0.00015 0.37925 31 A15 0.01566 -0.01285 -0.00001 0.38274 32 A16 -0.07327 -0.24356 0.00004 0.38346 33 A17 -0.00897 -0.06484 0.00007 0.38601 34 A18 0.01705 0.06561 -0.00006 0.38641 35 A19 0.01446 -0.00570 -0.00001 0.38738 36 A20 0.00258 0.14348 -0.00001 0.38783 37 A21 0.01569 0.00338 0.00003 0.38812 38 A22 0.00001 -0.00803 0.00004 0.38989 39 A23 -0.00854 0.03876 -0.00017 0.39578 40 A24 0.00851 -0.03476 0.00051 0.40932 41 A25 0.07324 0.25649 -0.00027 0.51257 42 A26 0.00905 0.04415 0.00040 0.55106 43 A27 -0.01691 -0.04910 0.000001000.00000 44 A28 -0.01456 -0.01707 0.000001000.00000 45 A29 -0.00255 -0.13025 0.000001000.00000 46 A30 -0.01569 -0.00224 0.000001000.00000 47 D1 0.06165 -0.13917 0.000001000.00000 48 D2 0.06327 -0.11470 0.000001000.00000 49 D3 0.05400 -0.16169 0.000001000.00000 50 D4 0.05562 -0.13722 0.000001000.00000 51 D5 -0.01091 0.07512 0.000001000.00000 52 D6 -0.00929 0.09958 0.000001000.00000 53 D7 0.00014 -0.07971 0.000001000.00000 54 D8 0.03934 0.02498 0.000001000.00000 55 D9 0.08790 0.02305 0.000001000.00000 56 D10 -0.08780 -0.03190 0.000001000.00000 57 D11 -0.04860 0.07279 0.000001000.00000 58 D12 -0.00004 0.07086 0.000001000.00000 59 D13 -0.03916 -0.01428 0.000001000.00000 60 D14 0.00004 0.09041 0.000001000.00000 61 D15 0.04860 0.08848 0.000001000.00000 62 D16 0.06171 -0.12171 0.000001000.00000 63 D17 0.05390 -0.16200 0.000001000.00000 64 D18 -0.01090 0.09914 0.000001000.00000 65 D19 0.06345 -0.12852 0.000001000.00000 66 D20 0.05564 -0.16882 0.000001000.00000 67 D21 -0.00915 0.09232 0.000001000.00000 68 D22 -0.00011 -0.09128 0.000001000.00000 69 D23 0.03915 -0.00248 0.000001000.00000 70 D24 0.08777 -0.01726 0.000001000.00000 71 D25 -0.08783 0.03342 0.000001000.00000 72 D26 -0.04857 0.12222 0.000001000.00000 73 D27 0.00005 0.10744 0.000001000.00000 74 D28 -0.03928 0.00905 0.000001000.00000 75 D29 -0.00002 0.09785 0.000001000.00000 76 D30 0.04860 0.08307 0.000001000.00000 77 D31 -0.06167 -0.14583 0.000001000.00000 78 D32 -0.06330 -0.12634 0.000001000.00000 79 D33 0.01084 0.10296 0.000001000.00000 80 D34 0.00922 0.12245 0.000001000.00000 81 D35 -0.05404 -0.15557 0.000001000.00000 82 D36 -0.05567 -0.13608 0.000001000.00000 83 D37 -0.06170 -0.13157 0.000001000.00000 84 D38 0.01086 0.11434 0.000001000.00000 85 D39 -0.05388 -0.15807 0.000001000.00000 86 D40 -0.06347 -0.13640 0.000001000.00000 87 D41 0.00909 0.10951 0.000001000.00000 88 D42 -0.05566 -0.16290 0.000001000.00000 RFO step: Lambda0=2.429127061D-07 Lambda=-5.41182588D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180314 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62637 -0.00047 0.00000 -0.00105 -0.00105 2.62532 R2 5.94458 0.00010 0.00000 0.00184 0.00184 5.94642 R3 2.03340 -0.00002 0.00000 -0.00007 -0.00007 2.03333 R4 2.03015 -0.00002 0.00000 -0.00014 -0.00014 2.03001 R5 2.62509 -0.00009 0.00000 0.00025 0.00025 2.62534 R6 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R7 5.94376 0.00019 0.00000 0.00245 0.00245 5.94622 R8 2.03341 -0.00001 0.00000 -0.00007 -0.00007 2.03334 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 2.62603 -0.00005 0.00000 -0.00071 -0.00071 2.62533 R11 2.03015 -0.00002 0.00000 -0.00013 -0.00013 2.03002 R12 2.03338 0.00001 0.00000 -0.00005 -0.00005 2.03333 R13 2.62486 0.00032 0.00000 0.00050 0.00050 2.62536 R14 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R15 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R16 2.03338 0.00002 0.00000 -0.00004 -0.00004 2.03334 A1 1.00727 0.00032 0.00000 0.00049 0.00049 1.00776 A2 2.07751 -0.00022 0.00000 -0.00045 -0.00045 2.07706 A3 2.07486 0.00000 0.00000 -0.00011 -0.00011 2.07475 A4 2.45681 -0.00012 0.00000 -0.00247 -0.00247 2.45433 A5 1.69369 -0.00007 0.00000 0.00072 0.00072 1.69441 A6 1.98541 0.00015 0.00000 0.00109 0.00109 1.98650 A7 2.10389 -0.00016 0.00000 -0.00077 -0.00076 2.10313 A8 2.06228 0.00005 0.00000 0.00053 0.00053 2.06281 A9 2.06253 0.00009 0.00000 0.00030 0.00029 2.06282 A10 1.00661 0.00000 0.00000 0.00118 0.00118 1.00779 A11 2.07566 0.00003 0.00000 0.00133 0.00133 2.07698 A12 2.07533 -0.00002 0.00000 -0.00049 -0.00048 2.07485 A13 2.45315 0.00007 0.00000 0.00114 0.00113 2.45428 A14 1.69696 -0.00008 0.00000 -0.00256 -0.00256 1.69440 A15 1.98667 0.00000 0.00000 -0.00014 -0.00014 1.98653 A16 1.00852 0.00017 0.00000 -0.00074 -0.00074 1.00778 A17 1.69369 0.00000 0.00000 0.00072 0.00072 1.69441 A18 2.45621 -0.00009 0.00000 -0.00180 -0.00180 2.45441 A19 2.07415 0.00001 0.00000 0.00051 0.00051 2.07466 A20 2.07735 -0.00011 0.00000 -0.00026 -0.00026 2.07708 A21 1.98573 0.00005 0.00000 0.00076 0.00076 1.98648 A22 2.10222 0.00008 0.00000 0.00096 0.00096 2.10318 A23 2.06297 -0.00006 0.00000 -0.00015 -0.00015 2.06282 A24 2.06307 0.00001 0.00000 -0.00027 -0.00027 2.06280 A25 1.00766 -0.00013 0.00000 0.00010 0.00010 1.00776 A26 1.69601 0.00002 0.00000 -0.00160 -0.00160 1.69441 A27 2.45456 0.00001 0.00000 -0.00020 -0.00021 2.45435 A28 2.07435 -0.00001 0.00000 0.00047 0.00047 2.07481 A29 2.07518 0.00015 0.00000 0.00184 0.00184 2.07703 A30 1.98690 -0.00007 0.00000 -0.00041 -0.00042 1.98649 D1 0.76265 0.00001 0.00000 0.00055 0.00055 0.76320 D2 -2.02411 0.00006 0.00000 0.00029 0.00029 -2.02383 D3 3.10489 -0.00001 0.00000 -0.00217 -0.00217 3.10272 D4 0.31813 0.00004 0.00000 -0.00243 -0.00243 0.31570 D5 -0.62418 -0.00011 0.00000 -0.00085 -0.00085 -0.62503 D6 2.87224 -0.00006 0.00000 -0.00111 -0.00111 2.87113 D7 3.13999 -0.00002 0.00000 0.00168 0.00168 -3.14152 D8 1.05056 -0.00001 0.00000 0.00008 0.00008 1.05064 D9 -1.44049 0.00007 0.00000 0.00493 0.00492 -1.43556 D10 1.43495 -0.00007 0.00000 0.00068 0.00068 1.43564 D11 -0.65448 -0.00006 0.00000 -0.00091 -0.00091 -0.65538 D12 3.13766 0.00002 0.00000 0.00393 0.00393 -3.14159 D13 -1.05154 -0.00004 0.00000 0.00096 0.00096 -1.05058 D14 -3.14097 -0.00004 0.00000 -0.00063 -0.00063 3.14158 D15 0.65117 0.00005 0.00000 0.00421 0.00421 0.65538 D16 -0.76384 0.00013 0.00000 0.00072 0.00072 -0.76312 D17 -3.10225 0.00006 0.00000 -0.00037 -0.00037 -3.10262 D18 0.62664 0.00004 0.00000 -0.00161 -0.00161 0.62503 D19 2.02287 0.00008 0.00000 0.00103 0.00103 2.02390 D20 -0.31554 0.00001 0.00000 -0.00006 -0.00006 -0.31560 D21 -2.86983 -0.00001 0.00000 -0.00131 -0.00131 -2.87113 D22 3.13998 0.00005 0.00000 0.00176 0.00176 -3.14145 D23 -1.05269 0.00002 0.00000 0.00207 0.00207 -1.05062 D24 1.43349 0.00000 0.00000 0.00220 0.00220 1.43569 D25 -1.44025 0.00007 0.00000 0.00475 0.00475 -1.43549 D26 0.65028 0.00004 0.00000 0.00506 0.00506 0.65534 D27 3.13645 0.00001 0.00000 0.00519 0.00519 -3.14154 D28 1.04976 0.00002 0.00000 0.00092 0.00092 1.05068 D29 3.14028 -0.00001 0.00000 0.00122 0.00123 3.14151 D30 -0.65673 -0.00003 0.00000 0.00136 0.00136 -0.65537 D31 0.76133 0.00015 0.00000 0.00187 0.00187 0.76320 D32 -2.02415 0.00008 0.00000 0.00024 0.00024 -2.02392 D33 -0.62688 0.00004 0.00000 0.00178 0.00178 -0.62510 D34 2.87082 -0.00004 0.00000 0.00014 0.00014 2.87097 D35 3.10312 0.00012 0.00000 -0.00030 -0.00030 3.10281 D36 0.31763 0.00004 0.00000 -0.00194 -0.00194 0.31570 D37 -0.76238 -0.00003 0.00000 -0.00071 -0.00071 -0.76309 D38 0.62825 -0.00007 0.00000 -0.00317 -0.00317 0.62508 D39 -3.10280 0.00003 0.00000 0.00015 0.00015 -3.10265 D40 2.02308 0.00004 0.00000 0.00095 0.00095 2.02403 D41 -2.86947 0.00000 0.00000 -0.00151 -0.00151 -2.87098 D42 -0.31734 0.00009 0.00000 0.00182 0.00182 -0.31553 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.006134 0.001800 NO RMS Displacement 0.001804 0.001200 NO Predicted change in Energy=-2.584461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501800 -0.108316 0.456433 2 6 0 -1.133320 0.477380 -0.748235 3 6 0 -0.175960 -0.119663 -1.558839 4 6 0 0.175877 0.119509 1.558871 5 6 0 1.133296 -0.477375 0.748236 6 6 0 1.501787 0.108404 -0.456413 7 1 0 -2.219059 0.393020 1.082500 8 1 0 -1.334413 1.525196 -0.886423 9 1 0 1.334554 -1.525164 0.886409 10 1 0 1.543635 1.179893 -0.520902 11 1 0 2.219063 -0.392917 -1.082479 12 1 0 -1.543660 -1.179799 0.520915 13 1 0 0.117628 0.373138 -2.469181 14 1 0 -0.138774 -1.191820 -1.614450 15 1 0 0.138786 1.191666 1.614487 16 1 0 -0.117610 -0.373219 2.469279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389260 0.000000 3 C 2.412323 1.389272 0.000000 4 C 2.020365 2.676715 3.146602 0.000000 5 C 2.676768 2.878981 2.676697 1.389262 0.000000 6 C 3.146711 2.676769 2.020444 2.412370 1.389281 7 H 1.075992 2.130149 3.378427 2.457124 3.479599 8 H 2.121236 1.075850 2.121254 3.199436 3.573792 9 H 3.199569 3.573883 3.199425 2.121247 1.075852 10 H 3.448093 2.776922 2.392314 2.705666 2.127352 11 H 4.036592 3.479599 2.457178 3.378449 2.130150 12 H 1.074237 2.127289 2.705525 2.392146 2.776899 13 H 3.378397 2.130116 1.075997 4.036449 3.479473 14 H 2.705620 2.127364 1.074241 3.447978 2.776848 15 H 2.392188 2.776853 3.447992 1.074239 2.127237 16 H 2.457174 3.479594 4.036512 1.075992 2.130165 6 7 8 9 10 6 C 0.000000 7 H 4.036577 0.000000 8 H 3.199412 2.437433 0.000000 9 H 2.121245 4.043025 4.423914 0.000000 10 H 1.074243 4.165086 2.921644 3.056399 0.000000 11 H 1.075996 5.000176 4.042869 2.437387 1.801472 12 H 3.448099 1.801472 3.056367 2.921811 4.023048 13 H 2.457075 4.251463 2.437372 4.042826 2.545612 14 H 2.392295 3.756706 3.056427 2.921662 3.106666 15 H 2.705523 2.545640 2.921662 3.056325 2.556096 16 H 3.378473 2.631799 4.042935 2.437465 3.756737 11 12 13 14 15 11 H 0.000000 12 H 4.165110 0.000000 13 H 2.631694 3.756616 0.000000 14 H 2.545710 2.556097 1.801499 0.000000 15 H 3.756605 3.106504 4.164946 4.022944 0.000000 16 H 4.251519 2.545645 5.000077 4.165021 1.801464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977665 1.205691 -0.256709 2 6 0 1.412463 -0.000721 0.277673 3 6 0 0.976401 -1.206632 -0.256841 4 6 0 -0.976379 1.206672 0.256698 5 6 0 -1.412451 0.000704 -0.277654 6 6 0 -0.977659 -1.205697 0.256813 7 1 0 1.301909 2.125089 0.198628 8 1 0 1.804179 -0.000972 1.279677 9 1 0 -1.804290 0.000852 -1.279612 10 1 0 -0.823483 -1.277671 1.317496 11 1 0 -1.301916 -2.125104 -0.198506 12 1 0 0.823504 1.277665 -1.317387 13 1 0 1.299658 -2.126374 0.198516 14 1 0 0.822135 -1.278432 -1.317521 15 1 0 -0.822193 1.278424 1.317390 16 1 0 -1.299744 2.126415 -0.198568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906920 4.0338562 2.4717106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7610661367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 0.000060 -0.001205 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322470 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001482 -0.000010445 0.000016016 2 6 0.000014079 -0.000008965 -0.000008773 3 6 -0.000000555 0.000029417 -0.000013084 4 6 0.000004594 0.000024691 0.000006929 5 6 0.000014942 -0.000007056 -0.000015429 6 6 -0.000001567 -0.000015499 0.000017218 7 1 0.000002430 0.000000768 0.000003482 8 1 -0.000003068 -0.000001927 -0.000005137 9 1 0.000000072 0.000000514 -0.000000566 10 1 -0.000007396 -0.000002284 0.000003815 11 1 -0.000002994 0.000000588 -0.000001522 12 1 -0.000005140 -0.000003539 -0.000004230 13 1 0.000000685 -0.000008715 -0.000002407 14 1 -0.000005083 0.000003329 0.000004767 15 1 -0.000004234 0.000003749 0.000003094 16 1 -0.000005282 -0.000004624 -0.000004174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029417 RMS 0.000009061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023999 RMS 0.000005685 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20157 0.00677 0.01005 0.01657 0.01695 Eigenvalues --- 0.01748 0.02074 0.02239 0.02488 0.02622 Eigenvalues --- 0.02860 0.03050 0.04288 0.05126 0.05370 Eigenvalues --- 0.05428 0.06427 0.07207 0.07295 0.07715 Eigenvalues --- 0.07850 0.09284 0.11178 0.13940 0.14361 Eigenvalues --- 0.14457 0.15860 0.28456 0.37819 0.37984 Eigenvalues --- 0.38275 0.38348 0.38605 0.38643 0.38739 Eigenvalues --- 0.38784 0.38813 0.38988 0.39615 0.41502 Eigenvalues --- 0.51306 0.552191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A10 A16 A1 R13 1 0.25655 0.24627 -0.24283 -0.23614 0.20588 R5 R1 R10 D20 D17 1 0.19800 -0.19768 -0.19756 -0.17796 -0.16903 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 -0.19768 -0.00002 -0.20157 2 R2 -0.65880 -0.03972 0.00000 0.00677 3 R3 0.00172 -0.00129 0.00000 0.01005 4 R4 0.00143 -0.00084 0.00000 0.01657 5 R5 -0.03256 0.19800 -0.00001 0.01695 6 R6 0.00000 0.00031 0.00000 0.01748 7 R7 0.65878 0.03666 0.00000 0.02074 8 R8 -0.00172 0.00005 0.00000 0.02239 9 R9 -0.00143 0.00186 0.00000 0.02488 10 R10 -0.03255 -0.19756 0.00000 0.02622 11 R11 -0.00143 -0.00167 0.00001 0.02860 12 R12 -0.00172 -0.00355 0.00000 0.03050 13 R13 0.03256 0.20588 0.00000 0.04288 14 R14 0.00000 -0.00020 0.00000 0.05126 15 R15 0.00143 0.00114 0.00000 0.05370 16 R16 0.00172 0.00058 0.00000 0.05428 17 A1 0.07332 -0.23614 0.00000 0.06427 18 A2 -0.00248 0.15046 0.00000 0.07207 19 A3 -0.01445 -0.01426 -0.00002 0.07295 20 A4 -0.01704 0.05062 -0.00001 0.07715 21 A5 0.00893 -0.04459 0.00000 0.07850 22 A6 -0.01568 -0.00482 -0.00001 0.09284 23 A7 0.00003 -0.00066 0.00002 0.11178 24 A8 0.00845 0.04154 0.00000 0.13940 25 A9 -0.00846 -0.04634 0.00000 0.14361 26 A10 -0.07332 0.24627 -0.00002 0.14457 27 A11 0.00248 -0.10690 0.00000 0.15860 28 A12 0.01445 -0.02442 0.00000 0.28456 29 A13 0.01704 -0.02228 0.00000 0.37819 30 A14 -0.00893 0.02576 -0.00001 0.37984 31 A15 0.01567 -0.01344 0.00000 0.38275 32 A16 -0.07332 -0.24283 0.00000 0.38348 33 A17 -0.00893 -0.06360 0.00000 0.38605 34 A18 0.01704 0.06815 0.00000 0.38643 35 A19 0.01445 -0.00790 0.00000 0.38739 36 A20 0.00248 0.15018 0.00000 0.38784 37 A21 0.01568 -0.00290 0.00000 0.38813 38 A22 -0.00002 -0.00656 0.00000 0.38988 39 A23 -0.00845 0.03884 0.00000 0.39615 40 A24 0.00846 -0.03508 0.00003 0.41502 41 A25 0.07331 0.25655 0.00000 0.51306 42 A26 0.00893 0.04113 -0.00001 0.55219 43 A27 -0.01704 -0.04851 0.000001000.00000 44 A28 -0.01445 -0.01457 0.000001000.00000 45 A29 -0.00248 -0.13352 0.000001000.00000 46 A30 -0.01567 0.00075 0.000001000.00000 47 D1 0.06169 -0.13808 0.000001000.00000 48 D2 0.06333 -0.11171 0.000001000.00000 49 D3 0.05399 -0.16709 0.000001000.00000 50 D4 0.05563 -0.14072 0.000001000.00000 51 D5 -0.01089 0.07202 0.000001000.00000 52 D6 -0.00925 0.09839 0.000001000.00000 53 D7 0.00004 -0.07735 0.000001000.00000 54 D8 0.03929 0.02319 0.000001000.00000 55 D9 0.08785 0.01930 0.000001000.00000 56 D10 -0.08778 -0.03095 0.000001000.00000 57 D11 -0.04853 0.06959 0.000001000.00000 58 D12 0.00003 0.06570 0.000001000.00000 59 D13 -0.03920 -0.01368 0.000001000.00000 60 D14 0.00005 0.08686 0.000001000.00000 61 D15 0.04861 0.08297 0.000001000.00000 62 D16 0.06172 -0.11947 0.000001000.00000 63 D17 0.05402 -0.16903 0.000001000.00000 64 D18 -0.01086 0.10064 0.000001000.00000 65 D19 0.06344 -0.12840 0.000001000.00000 66 D20 0.05574 -0.17796 0.000001000.00000 67 D21 -0.00915 0.09171 0.000001000.00000 68 D22 -0.00004 -0.08297 0.000001000.00000 69 D23 0.03920 0.00226 0.000001000.00000 70 D24 0.08778 -0.02017 0.000001000.00000 71 D25 -0.08785 0.03333 0.000001000.00000 72 D26 -0.04861 0.11856 0.000001000.00000 73 D27 -0.00003 0.09613 0.000001000.00000 74 D28 -0.03929 0.01709 0.000001000.00000 75 D29 -0.00005 0.10232 0.000001000.00000 76 D30 0.04853 0.07989 0.000001000.00000 77 D31 -0.06169 -0.14590 0.000001000.00000 78 D32 -0.06332 -0.13023 0.000001000.00000 79 D33 0.01088 0.09932 0.000001000.00000 80 D34 0.00924 0.11498 0.000001000.00000 81 D35 -0.05400 -0.15497 0.000001000.00000 82 D36 -0.05563 -0.13930 0.000001000.00000 83 D37 -0.06172 -0.12596 0.000001000.00000 84 D38 0.01087 0.11473 0.000001000.00000 85 D39 -0.05402 -0.15497 0.000001000.00000 86 D40 -0.06343 -0.12696 0.000001000.00000 87 D41 0.00915 0.11373 0.000001000.00000 88 D42 -0.05573 -0.15598 0.000001000.00000 RFO step: Lambda0=1.997052121D-09 Lambda=-2.30392089D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007140 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00002 0.00000 0.00003 0.00003 2.62535 R2 5.94642 0.00000 0.00000 -0.00010 -0.00010 5.94632 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.62534 -0.00001 0.00000 -0.00002 -0.00002 2.62533 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94622 0.00001 0.00000 0.00015 0.00015 5.94637 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 2.62533 0.00002 0.00000 0.00003 0.00003 2.62535 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62536 -0.00002 0.00000 -0.00004 -0.00004 2.62532 R14 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00776 0.00000 0.00000 0.00002 0.00002 1.00778 A2 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A3 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A4 2.45433 0.00000 0.00000 -0.00005 -0.00005 2.45428 A5 1.69441 0.00000 0.00000 0.00001 0.00001 1.69443 A6 1.98650 0.00000 0.00000 0.00000 0.00000 1.98650 A7 2.10313 0.00000 0.00000 0.00004 0.00004 2.10317 A8 2.06281 0.00000 0.00000 0.00000 0.00000 2.06282 A9 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A10 1.00779 -0.00001 0.00000 -0.00002 -0.00002 1.00777 A11 2.07698 0.00001 0.00000 0.00010 0.00010 2.07708 A12 2.07485 -0.00001 0.00000 -0.00013 -0.00013 2.07472 A13 2.45428 0.00001 0.00000 0.00011 0.00011 2.45439 A14 1.69440 0.00000 0.00000 -0.00005 -0.00005 1.69434 A15 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A16 1.00778 0.00001 0.00000 0.00000 0.00000 1.00778 A17 1.69441 0.00000 0.00000 0.00005 0.00005 1.69446 A18 2.45441 -0.00001 0.00000 -0.00018 -0.00018 2.45423 A19 2.07466 0.00001 0.00000 0.00013 0.00013 2.07479 A20 2.07708 -0.00001 0.00000 -0.00002 -0.00002 2.07706 A21 1.98648 0.00000 0.00000 0.00002 0.00002 1.98650 A22 2.10318 -0.00001 0.00000 -0.00005 -0.00005 2.10313 A23 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A24 2.06280 0.00000 0.00000 0.00004 0.00004 2.06283 A25 1.00776 0.00000 0.00000 0.00002 0.00002 1.00778 A26 1.69441 0.00000 0.00000 -0.00012 -0.00012 1.69428 A27 2.45435 0.00000 0.00000 0.00002 0.00002 2.45438 A28 2.07481 -0.00001 0.00000 -0.00009 -0.00009 2.07473 A29 2.07703 0.00000 0.00000 0.00006 0.00006 2.07709 A30 1.98649 0.00000 0.00000 0.00006 0.00006 1.98654 D1 0.76320 0.00000 0.00000 -0.00002 -0.00002 0.76317 D2 -2.02383 0.00000 0.00000 -0.00016 -0.00016 -2.02398 D3 3.10272 0.00000 0.00000 -0.00008 -0.00008 3.10264 D4 0.31570 0.00000 0.00000 -0.00021 -0.00021 0.31548 D5 -0.62503 0.00000 0.00000 -0.00005 -0.00005 -0.62508 D6 2.87113 -0.00001 0.00000 -0.00018 -0.00018 2.87095 D7 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D8 1.05064 0.00000 0.00000 0.00002 0.00002 1.05067 D9 -1.43556 0.00000 0.00000 0.00011 0.00011 -1.43545 D10 1.43564 0.00000 0.00000 -0.00006 -0.00006 1.43558 D11 -0.65538 0.00000 0.00000 -0.00003 -0.00003 -0.65542 D12 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D13 -1.05058 0.00000 0.00000 -0.00001 -0.00001 -1.05059 D14 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D15 0.65538 0.00000 0.00000 0.00011 0.00011 0.65549 D16 -0.76312 0.00000 0.00000 -0.00001 -0.00001 -0.76313 D17 -3.10262 0.00000 0.00000 -0.00010 -0.00010 -3.10272 D18 0.62503 0.00000 0.00000 0.00000 0.00000 0.62503 D19 2.02390 0.00000 0.00000 0.00013 0.00013 2.02402 D20 -0.31560 0.00000 0.00000 0.00004 0.00004 -0.31556 D21 -2.87113 0.00000 0.00000 0.00014 0.00014 -2.87100 D22 -3.14145 -0.00001 0.00000 -0.00013 -0.00013 -3.14158 D23 -1.05062 0.00000 0.00000 -0.00001 -0.00001 -1.05063 D24 1.43569 -0.00001 0.00000 -0.00019 -0.00019 1.43551 D25 -1.43549 0.00000 0.00000 -0.00004 -0.00004 -1.43554 D26 0.65534 0.00000 0.00000 0.00008 0.00008 0.65541 D27 -3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14155 D28 1.05068 0.00000 0.00000 -0.00001 -0.00001 1.05066 D29 3.14151 0.00001 0.00000 0.00011 0.00011 -3.14157 D30 -0.65537 0.00000 0.00000 -0.00007 -0.00007 -0.65544 D31 0.76320 0.00000 0.00000 -0.00002 -0.00002 0.76318 D32 -2.02392 0.00000 0.00000 -0.00001 -0.00001 -2.02393 D33 -0.62510 0.00000 0.00000 0.00000 0.00000 -0.62510 D34 2.87097 0.00000 0.00000 0.00002 0.00002 2.87098 D35 3.10281 0.00000 0.00000 -0.00023 -0.00023 3.10258 D36 0.31570 0.00000 0.00000 -0.00022 -0.00022 0.31548 D37 -0.76309 0.00000 0.00000 -0.00005 -0.00005 -0.76314 D38 0.62508 0.00000 0.00000 -0.00014 -0.00014 0.62494 D39 -3.10265 0.00000 0.00000 -0.00006 -0.00006 -3.10272 D40 2.02403 0.00000 0.00000 -0.00007 -0.00007 2.02396 D41 -2.87098 0.00000 0.00000 -0.00016 -0.00016 -2.87114 D42 -0.31553 0.00000 0.00000 -0.00008 -0.00008 -0.31561 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.052106D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1467 5.9362 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 1.5528 5.9362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7403 29.3604 111.352 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.007 121.8667 109.9698 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8745 121.8236 109.9647 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6228 145.9665 108.3447 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0828 95.2481 109.4092 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.818 116.3095 107.7138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5004 124.8076 124.8103 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1906 119.6772 115.5031 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1912 115.5069 119.6789 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7422 111.351 29.364 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0023 109.9708 121.8666 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.88 109.9647 121.8239 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.62 108.3458 145.9654 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0817 109.4082 95.2455 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8199 107.7137 116.3092 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7414 111.352 29.3604 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0825 109.4092 95.2481 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6273 108.3447 145.9665 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8693 109.9647 121.8236 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0082 109.9698 121.8667 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8171 107.7138 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.5034 124.8103 124.8076 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1911 115.5031 119.6772 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1895 119.6789 115.5069 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7404 29.364 111.351 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0823 95.2455 109.4082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.624 145.9654 108.3458 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8781 121.8239 109.9647 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0049 121.8666 109.9708 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8173 116.3092 107.7137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7279 26.8278 114.6734 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9567 -152.0782 -64.3066 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7727 179.0979 -125.2207 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0881 0.1918 55.7993 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8116 -1.0918 -6.7683 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5037 -179.9979 174.2517 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9959 179.9576 179.9955 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1974 23.5077 58.232 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2516 -135.108 -58.942 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2559 135.0412 58.9343 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5507 -21.4086 -62.8291 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9997 179.9757 179.9968 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1939 -23.5906 -58.2398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0006 179.9595 179.9968 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5504 21.3438 62.8227 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7236 -114.6983 -26.8475 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.767 125.1945 -179.1072 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8116 6.7415 1.0747 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9609 64.2486 152.0929 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0825 -55.8587 -0.1668 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5039 -174.3116 -179.9849 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.9917 179.9955 179.9576 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.196 -58.2398 -23.5906 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2591 58.9343 135.0412 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2477 -58.942 -135.108 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.548 62.8227 21.3438 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0031 179.9968 179.9757 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1993 58.232 23.5077 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -180.005 179.9968 179.9595 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5499 -62.8291 -21.4086 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7282 114.6734 26.8278 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9619 -64.3066 -152.0782 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8156 -6.7683 -1.0918 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4942 174.2517 -179.9979 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7782 -125.2207 179.0979 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.088 55.7993 0.1918 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7219 -26.8475 -114.6983 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8143 1.0747 6.7415 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7688 -179.1072 125.1945 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9686 152.0929 64.2486 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4952 -179.9849 -174.3116 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0783 -0.1668 -55.8587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501800 -0.108316 0.456433 2 6 0 -1.133320 0.477380 -0.748235 3 6 0 -0.175960 -0.119663 -1.558839 4 6 0 0.175877 0.119509 1.558871 5 6 0 1.133296 -0.477375 0.748236 6 6 0 1.501787 0.108404 -0.456413 7 1 0 -2.219059 0.393020 1.082500 8 1 0 -1.334413 1.525196 -0.886423 9 1 0 1.334554 -1.525164 0.886409 10 1 0 1.543635 1.179893 -0.520902 11 1 0 2.219063 -0.392917 -1.082479 12 1 0 -1.543660 -1.179799 0.520915 13 1 0 0.117628 0.373138 -2.469181 14 1 0 -0.138774 -1.191820 -1.614450 15 1 0 0.138786 1.191666 1.614487 16 1 0 -0.117610 -0.373219 2.469279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389260 0.000000 3 C 2.412323 1.389272 0.000000 4 C 2.020365 2.676715 3.146602 0.000000 5 C 2.676768 2.878981 2.676697 1.389262 0.000000 6 C 3.146711 2.676769 2.020444 2.412370 1.389281 7 H 1.075992 2.130149 3.378427 2.457124 3.479599 8 H 2.121236 1.075850 2.121254 3.199436 3.573792 9 H 3.199569 3.573883 3.199425 2.121247 1.075852 10 H 3.448093 2.776922 2.392314 2.705666 2.127352 11 H 4.036592 3.479599 2.457178 3.378449 2.130150 12 H 1.074237 2.127289 2.705525 2.392146 2.776899 13 H 3.378397 2.130116 1.075997 4.036449 3.479473 14 H 2.705620 2.127364 1.074241 3.447978 2.776848 15 H 2.392188 2.776853 3.447992 1.074239 2.127237 16 H 2.457174 3.479594 4.036512 1.075992 2.130165 6 7 8 9 10 6 C 0.000000 7 H 4.036577 0.000000 8 H 3.199412 2.437433 0.000000 9 H 2.121245 4.043025 4.423914 0.000000 10 H 1.074243 4.165086 2.921644 3.056399 0.000000 11 H 1.075996 5.000176 4.042869 2.437387 1.801472 12 H 3.448099 1.801472 3.056367 2.921811 4.023048 13 H 2.457075 4.251463 2.437372 4.042826 2.545612 14 H 2.392295 3.756706 3.056427 2.921662 3.106666 15 H 2.705523 2.545640 2.921662 3.056325 2.556096 16 H 3.378473 2.631799 4.042935 2.437465 3.756737 11 12 13 14 15 11 H 0.000000 12 H 4.165110 0.000000 13 H 2.631694 3.756616 0.000000 14 H 2.545710 2.556097 1.801499 0.000000 15 H 3.756605 3.106504 4.164946 4.022944 0.000000 16 H 4.251519 2.545645 5.000077 4.165021 1.801464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977665 1.205691 -0.256709 2 6 0 1.412463 -0.000721 0.277673 3 6 0 0.976401 -1.206632 -0.256841 4 6 0 -0.976379 1.206672 0.256698 5 6 0 -1.412451 0.000704 -0.277654 6 6 0 -0.977659 -1.205697 0.256813 7 1 0 1.301909 2.125089 0.198628 8 1 0 1.804179 -0.000972 1.279677 9 1 0 -1.804290 0.000852 -1.279612 10 1 0 -0.823483 -1.277671 1.317496 11 1 0 -1.301916 -2.125104 -0.198506 12 1 0 0.823504 1.277665 -1.317387 13 1 0 1.299658 -2.126374 0.198516 14 1 0 0.822135 -1.278432 -1.317521 15 1 0 -0.822193 1.278424 1.317390 16 1 0 -1.299744 2.126415 -0.198568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906920 4.0338562 2.4717106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48853 1.61265 1.62739 1.67686 Alpha virt. eigenvalues -- 1.77720 1.95844 2.00063 2.28241 2.30811 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373168 0.438429 -0.112860 0.093329 -0.055811 -0.018446 2 C 0.438429 5.303764 0.438472 -0.055824 -0.052670 -0.055810 3 C -0.112860 0.438472 5.373142 -0.018451 -0.055818 0.093303 4 C 0.093329 -0.055824 -0.018451 5.373186 0.438428 -0.112845 5 C -0.055811 -0.052670 -0.055818 0.438428 5.303762 0.438469 6 C -0.018446 -0.055810 0.093303 -0.112845 0.438469 5.373136 7 H 0.387644 -0.044481 0.003386 -0.010551 0.001083 0.000187 8 H -0.042381 0.407694 -0.042377 0.000217 0.000010 0.000217 9 H 0.000217 0.000010 0.000217 -0.042379 0.407690 -0.042379 10 H 0.000460 -0.006387 -0.021000 0.000555 -0.049720 0.397081 11 H 0.000187 0.001083 -0.010546 0.003386 -0.044486 0.387640 12 H 0.397083 -0.049728 0.000554 -0.021010 -0.006387 0.000461 13 H 0.003387 -0.044490 0.387640 0.000187 0.001084 -0.010551 14 H 0.000554 -0.049716 0.397083 0.000461 -0.006388 -0.021001 15 H -0.021009 -0.006389 0.000461 0.397085 -0.049739 0.000554 16 H -0.010549 0.001083 0.000187 0.387645 -0.044478 0.003385 7 8 9 10 11 12 1 C 0.387644 -0.042381 0.000217 0.000460 0.000187 0.397083 2 C -0.044481 0.407694 0.000010 -0.006387 0.001083 -0.049728 3 C 0.003386 -0.042377 0.000217 -0.021000 -0.010546 0.000554 4 C -0.010551 0.000217 -0.042379 0.000555 0.003386 -0.021010 5 C 0.001083 0.000010 0.407690 -0.049720 -0.044486 -0.006387 6 C 0.000187 0.000217 -0.042379 0.397081 0.387640 0.000461 7 H 0.471757 -0.002378 -0.000016 -0.000011 0.000000 -0.024076 8 H -0.002378 0.468730 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468737 0.002274 -0.002379 0.000398 10 H -0.000011 0.000398 0.002274 0.474388 -0.024079 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024079 0.471764 -0.000011 12 H -0.024076 0.002274 0.000398 -0.000005 -0.000011 0.474393 13 H -0.000062 -0.002379 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000398 0.000959 -0.000562 0.001855 15 H -0.000563 0.000398 0.002275 0.001855 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002378 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003387 0.000554 -0.021009 -0.010549 2 C -0.044490 -0.049716 -0.006389 0.001083 3 C 0.387640 0.397083 0.000461 0.000187 4 C 0.000187 0.000461 0.397085 0.387645 5 C 0.001084 -0.006388 -0.049739 -0.044478 6 C -0.010551 -0.021001 0.000554 0.003385 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002379 0.002274 0.000398 -0.000016 9 H -0.000016 0.000398 0.002275 -0.002378 10 H -0.000563 0.000959 0.001855 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000959 -0.000563 13 H 0.471767 -0.024075 -0.000011 0.000000 14 H -0.024075 0.474374 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474411 -0.024078 16 H 0.000000 -0.000011 -0.024078 0.471757 Mulliken charges: 1 1 C -0.433402 2 C -0.225040 3 C -0.433393 4 C -0.433418 5 C -0.225029 6 C -0.433401 7 H 0.218415 8 H 0.207330 9 H 0.207329 10 H 0.223838 11 H 0.218415 12 H 0.223845 13 H 0.218418 14 H 0.223842 15 H 0.223838 16 H 0.218412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008859 2 C -0.017710 3 C 0.008867 4 C 0.008832 5 C -0.017699 6 C 0.008852 Electronic spatial extent (au): = 569.8782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6420 ZZ= -36.8764 XY= 0.0047 XZ= 2.0253 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3225 ZZ= 2.0881 XY= 0.0047 XZ= 2.0253 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= -0.0001 ZZZ= 0.0001 XYY= -0.0006 XXY= 0.0004 XXZ= -0.0002 XZZ= 0.0002 YZZ= -0.0008 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6324 YYYY= -308.2217 ZZZZ= -86.4970 XXXY= 0.0322 XXXZ= 13.2355 YYYX= 0.0104 YYYZ= -0.0067 ZZZX= 2.6543 ZZZY= -0.0017 XXYY= -111.4781 XXZZ= -73.4614 YYZZ= -68.8248 XXYZ= -0.0026 YYXZ= 4.0253 ZZXY= 0.0012 N-N= 2.317610661367D+02 E-N=-1.001862988697D+03 KE= 2.312267887995D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RHF|3-21G|C6H10|PW1413|04-Feb-2016| 0||# opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=u ltrafine||QST2first||0,1|C,-1.5017999603,-0.1083163681,0.456433323|C,- 1.1333196572,0.4773796212,-0.7482346795|C,-0.1759596731,-0.1196633097, -1.5588389602|C,0.1758772898,0.1195091631,1.5588705932|C,1.1332964422, -0.4773751672,0.748236406|C,1.5017870981,0.1084044507,-0.4564127319|H, -2.2190592918,0.3930199361,1.0825000622|H,-1.3344130146,1.525195914,-0 .8864229237|H,1.3345541993,-1.5251639935,0.8864086572|H,1.5436353342,1 .1798930989,-0.5209020302|H,2.2190633632,-0.3929168208,-1.0824785678|H ,-1.5436598551,-1.1797986559,0.5209146912|H,0.1176280966,0.3731384841, -2.4691809477|H,-0.1387743174,-1.1918195233,-1.6144504265|H,0.13878629 64,1.1916659928,1.6144870402|H,-0.1176102504,-0.3732191825,2.469278884 5||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=3.183e-009| RMSF=9.061e-006|Dipole=0.0000958,-0.0000118,-0.0000289|Quadrupole=-2.2 822363,1.8652769,0.4169594,-0.5465682,-3.1237451,-0.3562967|PG=C01 [X( C6H10)]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 15:08:58 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" --------- QST2first --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5017999603,-0.1083163681,0.456433323 C,0,-1.1333196572,0.4773796212,-0.7482346795 C,0,-0.1759596731,-0.1196633097,-1.5588389602 C,0,0.1758772898,0.1195091631,1.5588705932 C,0,1.1332964422,-0.4773751672,0.748236406 C,0,1.5017870981,0.1084044507,-0.4564127319 H,0,-2.2190592918,0.3930199361,1.0825000622 H,0,-1.3344130146,1.525195914,-0.8864229237 H,0,1.3345541993,-1.5251639935,0.8864086572 H,0,1.5436353342,1.1798930989,-0.5209020302 H,0,2.2190633632,-0.3929168208,-1.0824785678 H,0,-1.5436598551,-1.1797986559,0.5209146912 H,0,0.1176280966,0.3731384841,-2.4691809477 H,0,-0.1387743174,-1.1918195233,-1.6144504265 H,0,0.1387862964,1.1916659928,1.6144870402 H,0,-0.1176102504,-0.3732191825,2.4692788845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1466 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7403 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.007 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8745 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6228 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0828 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.818 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5004 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1906 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1912 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7422 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0023 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.88 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.62 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0817 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8199 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7414 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0825 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6273 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8693 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0082 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8171 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.5034 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1911 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1895 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7404 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0823 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.624 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8781 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0049 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8173 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7279 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9567 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7727 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0881 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8116 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.5037 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -179.9959 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1974 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2516 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2559 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5507 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -179.9997 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1939 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9994 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5504 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7236 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.767 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8116 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9609 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0825 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.5039 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -179.9917 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.196 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2591 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2477 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.548 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -179.9969 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1993 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.995 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5499 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7282 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9619 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8156 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4942 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7782 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.088 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7219 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8143 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7688 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9686 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4952 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0783 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501800 -0.108316 0.456433 2 6 0 -1.133320 0.477380 -0.748235 3 6 0 -0.175960 -0.119663 -1.558839 4 6 0 0.175877 0.119509 1.558871 5 6 0 1.133296 -0.477375 0.748236 6 6 0 1.501787 0.108404 -0.456413 7 1 0 -2.219059 0.393020 1.082500 8 1 0 -1.334413 1.525196 -0.886423 9 1 0 1.334554 -1.525164 0.886409 10 1 0 1.543635 1.179893 -0.520902 11 1 0 2.219063 -0.392917 -1.082479 12 1 0 -1.543660 -1.179799 0.520915 13 1 0 0.117628 0.373138 -2.469181 14 1 0 -0.138774 -1.191820 -1.614450 15 1 0 0.138786 1.191666 1.614487 16 1 0 -0.117610 -0.373219 2.469279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389260 0.000000 3 C 2.412323 1.389272 0.000000 4 C 2.020365 2.676715 3.146602 0.000000 5 C 2.676768 2.878981 2.676697 1.389262 0.000000 6 C 3.146711 2.676769 2.020444 2.412370 1.389281 7 H 1.075992 2.130149 3.378427 2.457124 3.479599 8 H 2.121236 1.075850 2.121254 3.199436 3.573792 9 H 3.199569 3.573883 3.199425 2.121247 1.075852 10 H 3.448093 2.776922 2.392314 2.705666 2.127352 11 H 4.036592 3.479599 2.457178 3.378449 2.130150 12 H 1.074237 2.127289 2.705525 2.392146 2.776899 13 H 3.378397 2.130116 1.075997 4.036449 3.479473 14 H 2.705620 2.127364 1.074241 3.447978 2.776848 15 H 2.392188 2.776853 3.447992 1.074239 2.127237 16 H 2.457174 3.479594 4.036512 1.075992 2.130165 6 7 8 9 10 6 C 0.000000 7 H 4.036577 0.000000 8 H 3.199412 2.437433 0.000000 9 H 2.121245 4.043025 4.423914 0.000000 10 H 1.074243 4.165086 2.921644 3.056399 0.000000 11 H 1.075996 5.000176 4.042869 2.437387 1.801472 12 H 3.448099 1.801472 3.056367 2.921811 4.023048 13 H 2.457075 4.251463 2.437372 4.042826 2.545612 14 H 2.392295 3.756706 3.056427 2.921662 3.106666 15 H 2.705523 2.545640 2.921662 3.056325 2.556096 16 H 3.378473 2.631799 4.042935 2.437465 3.756737 11 12 13 14 15 11 H 0.000000 12 H 4.165110 0.000000 13 H 2.631694 3.756616 0.000000 14 H 2.545710 2.556097 1.801499 0.000000 15 H 3.756605 3.106504 4.164946 4.022944 0.000000 16 H 4.251519 2.545645 5.000077 4.165021 1.801464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977665 1.205691 -0.256709 2 6 0 1.412463 -0.000721 0.277673 3 6 0 0.976401 -1.206632 -0.256841 4 6 0 -0.976379 1.206672 0.256698 5 6 0 -1.412451 0.000704 -0.277654 6 6 0 -0.977659 -1.205697 0.256813 7 1 0 1.301909 2.125089 0.198628 8 1 0 1.804179 -0.000972 1.279677 9 1 0 -1.804290 0.000852 -1.279612 10 1 0 -0.823483 -1.277671 1.317496 11 1 0 -1.301916 -2.125104 -0.198506 12 1 0 0.823504 1.277665 -1.317387 13 1 0 1.299658 -2.126374 0.198516 14 1 0 0.822135 -1.278432 -1.317521 15 1 0 -0.822193 1.278424 1.317390 16 1 0 -1.299744 2.126415 -0.198568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906920 4.0338562 2.4717106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7610661367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\QST2first.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322470 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.41D-12 7.37D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-12 2.85D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.57D-14 7.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48853 1.61265 1.62739 1.67686 Alpha virt. eigenvalues -- 1.77720 1.95844 2.00063 2.28241 2.30811 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373168 0.438429 -0.112860 0.093329 -0.055811 -0.018446 2 C 0.438429 5.303763 0.438472 -0.055824 -0.052670 -0.055810 3 C -0.112860 0.438472 5.373142 -0.018451 -0.055818 0.093303 4 C 0.093329 -0.055824 -0.018451 5.373186 0.438428 -0.112845 5 C -0.055811 -0.052670 -0.055818 0.438428 5.303762 0.438469 6 C -0.018446 -0.055810 0.093303 -0.112845 0.438469 5.373136 7 H 0.387644 -0.044481 0.003386 -0.010551 0.001083 0.000187 8 H -0.042381 0.407694 -0.042377 0.000217 0.000010 0.000217 9 H 0.000217 0.000010 0.000217 -0.042379 0.407690 -0.042379 10 H 0.000460 -0.006387 -0.021000 0.000555 -0.049720 0.397081 11 H 0.000187 0.001083 -0.010546 0.003386 -0.044486 0.387640 12 H 0.397083 -0.049728 0.000554 -0.021010 -0.006387 0.000461 13 H 0.003387 -0.044490 0.387640 0.000187 0.001084 -0.010551 14 H 0.000554 -0.049716 0.397083 0.000461 -0.006388 -0.021001 15 H -0.021009 -0.006389 0.000461 0.397085 -0.049739 0.000554 16 H -0.010549 0.001083 0.000187 0.387645 -0.044478 0.003385 7 8 9 10 11 12 1 C 0.387644 -0.042381 0.000217 0.000460 0.000187 0.397083 2 C -0.044481 0.407694 0.000010 -0.006387 0.001083 -0.049728 3 C 0.003386 -0.042377 0.000217 -0.021000 -0.010546 0.000554 4 C -0.010551 0.000217 -0.042379 0.000555 0.003386 -0.021010 5 C 0.001083 0.000010 0.407690 -0.049720 -0.044486 -0.006387 6 C 0.000187 0.000217 -0.042379 0.397081 0.387640 0.000461 7 H 0.471757 -0.002378 -0.000016 -0.000011 0.000000 -0.024076 8 H -0.002378 0.468730 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468737 0.002274 -0.002379 0.000398 10 H -0.000011 0.000398 0.002274 0.474388 -0.024079 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024079 0.471764 -0.000011 12 H -0.024076 0.002274 0.000398 -0.000005 -0.000011 0.474393 13 H -0.000062 -0.002379 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000398 0.000959 -0.000562 0.001855 15 H -0.000563 0.000398 0.002275 0.001855 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002378 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003387 0.000554 -0.021009 -0.010549 2 C -0.044490 -0.049716 -0.006389 0.001083 3 C 0.387640 0.397083 0.000461 0.000187 4 C 0.000187 0.000461 0.397085 0.387645 5 C 0.001084 -0.006388 -0.049739 -0.044478 6 C -0.010551 -0.021001 0.000554 0.003385 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002379 0.002274 0.000398 -0.000016 9 H -0.000016 0.000398 0.002275 -0.002378 10 H -0.000563 0.000959 0.001855 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000959 -0.000563 13 H 0.471767 -0.024075 -0.000011 0.000000 14 H -0.024075 0.474374 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474411 -0.024078 16 H 0.000000 -0.000011 -0.024078 0.471757 Mulliken charges: 1 1 C -0.433402 2 C -0.225040 3 C -0.433393 4 C -0.433418 5 C -0.225029 6 C -0.433401 7 H 0.218415 8 H 0.207330 9 H 0.207329 10 H 0.223838 11 H 0.218415 12 H 0.223845 13 H 0.218418 14 H 0.223842 15 H 0.223838 16 H 0.218412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008859 2 C -0.017710 3 C 0.008867 4 C 0.008832 5 C -0.017699 6 C 0.008852 APT charges: 1 1 C 0.084249 2 C -0.212515 3 C 0.084226 4 C 0.084182 5 C -0.212466 6 C 0.084217 7 H 0.018020 8 H 0.027456 9 H 0.027444 10 H -0.009723 11 H 0.018026 12 H -0.009722 13 H 0.018027 14 H -0.009714 15 H -0.009734 16 H 0.018025 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092547 2 C -0.185058 3 C 0.092539 4 C 0.092474 5 C -0.185022 6 C 0.092521 Electronic spatial extent (au): = 569.8782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6420 ZZ= -36.8764 XY= 0.0047 XZ= 2.0253 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3225 ZZ= 2.0881 XY= 0.0047 XZ= 2.0253 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= -0.0001 ZZZ= 0.0001 XYY= -0.0006 XXY= 0.0004 XXZ= -0.0002 XZZ= 0.0002 YZZ= -0.0008 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6324 YYYY= -308.2217 ZZZZ= -86.4970 XXXY= 0.0322 XXXZ= 13.2355 YYYX= 0.0104 YYYZ= -0.0067 ZZZX= 2.6543 ZZZY= -0.0017 XXYY= -111.4781 XXZZ= -73.4614 YYZZ= -68.8248 XXYZ= -0.0026 YYXZ= 4.0253 ZZXY= 0.0012 N-N= 2.317610661367D+02 E-N=-1.001862988408D+03 KE= 2.312267887043D+02 Exact polarizability: 64.161 0.005 70.939 5.803 -0.003 49.764 Approx polarizability: 63.868 0.004 69.189 7.399 -0.004 45.877 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 --- -817.9368 -1.5256 -1.1112 -0.0007 -0.0005 0.0005 Low frequencies --- 1.3726 209.5525 396.0193 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0479452 2.5576836 0.4527667 Diagonal vibrational hyperpolarizability: -0.0059479 -0.0002413 -0.0038465 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 -- -817.9368 209.5525 396.0193 Red. masses -- 9.8858 2.2190 6.7653 Frc consts -- 3.8967 0.0574 0.6251 IR Inten -- 5.8624 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9095 Depolar (P) -- 0.3985 0.5774 0.3841 Depolar (U) -- 0.5699 0.7321 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 4 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 5 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 6 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 8 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 9 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 10 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 13 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 14 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.2114 422.0211 497.0727 Red. masses -- 4.3764 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3574 0.0000 Raman Activ -- 17.2170 0.0000 3.8800 Depolar (P) -- 0.7500 0.7334 0.5424 Depolar (U) -- 0.8571 0.8462 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 5 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 6 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 9 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 10 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 12 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 8 9 A A A Frequencies -- 528.0950 574.8232 876.1840 Red. masses -- 1.5775 2.6372 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2922 0.0000 171.8343 Raman Activ -- 0.0000 36.2127 0.0005 Depolar (P) -- 0.7389 0.7495 0.7255 Depolar (U) -- 0.8498 0.8568 0.8409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 5 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 9 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 10 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.12 12 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 13 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 14 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.12 10 11 12 A A A Frequencies -- 876.6488 905.2625 909.6599 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0093 30.2191 0.0000 Raman Activ -- 9.7510 0.0000 0.7405 Depolar (P) -- 0.7222 0.3445 0.7500 Depolar (U) -- 0.8387 0.5125 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 2 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 5 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 8 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 11 1 0.30 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 12 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 14 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 15 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 16 1 0.30 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1707 1087.1591 1097.1246 Red. masses -- 1.2973 1.9469 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4774 0.0000 38.3948 Raman Activ -- 0.0000 36.4312 0.0000 Depolar (P) -- 0.0666 0.1282 0.1640 Depolar (U) -- 0.1249 0.2273 0.2818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 3 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 4 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 5 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.02 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 8 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 9 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 10 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 11 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 12 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 13 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 14 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 15 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 16 1 -0.01 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4360 1135.3526 1137.3258 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0000 4.2953 2.7766 Raman Activ -- 3.5592 0.0000 0.0000 Depolar (P) -- 0.7500 0.7099 0.4982 Depolar (U) -- 0.8571 0.8304 0.6651 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.31 -0.27 0.10 -0.24 0.12 -0.06 8 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 0.31 -0.27 0.10 -0.24 0.12 -0.06 12 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 13 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 14 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 15 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9446 1221.9908 1247.3792 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9872 12.6134 7.7129 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 2 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 5 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 8 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 9 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 14 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 15 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.1674 1367.8501 1391.5332 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2011 2.9414 0.0000 Raman Activ -- 0.0000 0.0000 23.8884 Depolar (P) -- 0.6958 0.1517 0.2108 Depolar (U) -- 0.8206 0.2634 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 4 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 5 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 10 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 25 26 27 A A A Frequencies -- 1411.8819 1414.4023 1575.2284 Red. masses -- 1.3655 1.9619 1.4007 Frc consts -- 1.6038 2.3124 2.0477 IR Inten -- 0.0001 1.1720 4.9089 Raman Activ -- 26.1096 0.0028 0.0000 Depolar (P) -- 0.7500 0.7498 0.7496 Depolar (U) -- 0.8571 0.8570 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 5 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 10 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 15 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9675 1677.7156 1679.4544 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1985 11.5261 Raman Activ -- 18.3116 0.0001 0.0000 Depolar (P) -- 0.7500 0.7375 0.7150 Depolar (U) -- 0.8571 0.8490 0.8338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 4 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 6 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 13 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 14 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7026 1731.9890 3299.1859 Red. masses -- 1.2185 2.5167 1.0604 Frc consts -- 2.0280 4.4481 6.8006 IR Inten -- 0.0000 0.0000 18.9742 Raman Activ -- 18.7564 3.3255 0.0737 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 5 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 6 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.10 0.31 0.16 8 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 9 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 10 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.27 11 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 12 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.24 13 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 14 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.27 15 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.24 16 1 0.06 0.15 0.33 0.03 0.02 0.22 0.10 -0.31 0.16 34 35 36 A A A Frequencies -- 3299.6767 3303.9849 3306.0418 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8073 IR Inten -- 0.0289 0.0030 42.1620 Raman Activ -- 48.6393 148.9902 0.0095 Depolar (P) -- 0.7500 0.2690 0.3439 Depolar (U) -- 0.8571 0.4239 0.5118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 8 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 10 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 -0.05 0.02 -0.33 11 1 0.10 0.31 0.16 -0.10 -0.30 -0.15 0.11 0.31 0.16 12 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 -0.06 0.02 -0.34 13 1 0.10 -0.31 0.16 0.10 -0.30 0.15 -0.11 0.31 -0.16 14 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 0.05 0.02 0.33 15 1 0.06 0.01 0.33 0.04 0.01 0.23 0.06 0.02 0.34 16 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8787 3319.4619 3372.4855 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4692 IR Inten -- 26.5730 0.0005 6.2358 Raman Activ -- 0.0059 320.1456 0.0012 Depolar (P) -- 0.1265 0.1413 0.6634 Depolar (U) -- 0.2246 0.2477 0.7976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 5 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 9 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 10 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 13 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 14 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 15 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1157 3378.4768 3382.9958 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4888 7.4994 IR Inten -- 0.0002 0.0006 43.2985 Raman Activ -- 124.7947 93.2101 0.0017 Depolar (P) -- 0.6437 0.7500 0.7398 Depolar (U) -- 0.7832 0.8571 0.8504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.09 0.28 0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 9 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 10 1 -0.06 0.03 -0.35 0.06 -0.03 0.38 -0.06 0.03 -0.36 11 1 -0.09 -0.28 -0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 12 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.37 13 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 14 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 16 1 -0.10 0.29 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - 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 -- 393.13053 447.39850 730.15879 X 0.99990 0.00032 0.01382 Y -0.00032 1.00000 -0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59069 4.03386 2.47171 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.9 (Joules/Mol) 95.77220 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.78 603.15 607.19 715.18 (Kelvin) 759.81 827.04 1260.63 1261.30 1302.47 1308.80 1466.36 1564.18 1578.52 1593.35 1633.52 1636.36 1676.09 1758.17 1794.70 1823.17 1968.03 2002.10 2031.38 2035.01 2266.40 2310.63 2413.86 2416.36 2418.15 2491.94 4746.79 4747.49 4753.69 4756.65 4772.24 4775.96 4852.25 4860.35 4860.87 4867.37 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813411D-57 -57.089690 -131.453869 Total V=0 0.129341D+14 13.111737 30.190891 Vib (Bot) 0.216941D-69 -69.663658 -160.406501 Vib (Bot) 1 0.947981D+00 -0.023200 -0.053420 Vib (Bot) 2 0.451377D+00 -0.345460 -0.795451 Vib (Bot) 3 0.419109D+00 -0.377673 -0.869625 Vib (Bot) 4 0.415424D+00 -0.381508 -0.878455 Vib (Bot) 5 0.331500D+00 -0.479516 -1.104127 Vib (Bot) 6 0.303378D+00 -0.518015 -1.192775 Vib (Bot) 7 0.266467D+00 -0.574356 -1.322505 Vib (V=0) 0.344960D+01 0.537769 1.238259 Vib (V=0) 1 0.157176D+01 0.196386 0.452196 Vib (V=0) 2 0.117360D+01 0.069521 0.160079 Vib (V=0) 3 0.115242D+01 0.061611 0.141864 Vib (V=0) 4 0.115006D+01 0.060720 0.139814 Vib (V=0) 5 0.109991D+01 0.041357 0.095229 Vib (V=0) 6 0.108484D+01 0.035366 0.081433 Vib (V=0) 7 0.106657D+01 0.027990 0.064450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108171 11.761998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001482 -0.000010445 0.000016019 2 6 0.000014086 -0.000008961 -0.000008781 3 6 -0.000000571 0.000029420 -0.000013089 4 6 0.000004582 0.000024695 0.000006929 5 6 0.000014950 -0.000007050 -0.000015435 6 6 -0.000001560 -0.000015497 0.000017222 7 1 0.000002430 0.000000766 0.000003483 8 1 -0.000003067 -0.000001932 -0.000005135 9 1 0.000000073 0.000000510 -0.000000564 10 1 -0.000007398 -0.000002288 0.000003816 11 1 -0.000002993 0.000000587 -0.000001521 12 1 -0.000005142 -0.000003539 -0.000004229 13 1 0.000000687 -0.000008718 -0.000002404 14 1 -0.000005081 0.000003330 0.000004768 15 1 -0.000004233 0.000003747 0.000003094 16 1 -0.000005281 -0.000004626 -0.000004171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029420 RMS 0.000009062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024002 RMS 0.000005686 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 --- -0.27708 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02691 0.02834 0.02949 Eigenvalues --- 0.03103 0.03642 0.03928 0.04884 0.05161 Eigenvalues --- 0.05728 0.07221 0.07925 0.08185 0.08290 Eigenvalues --- 0.08513 0.08843 0.09574 0.14240 0.14940 Eigenvalues --- 0.15547 0.16614 0.29218 0.38965 0.39052 Eigenvalues --- 0.39058 0.39122 0.39257 0.39440 0.39646 Eigenvalues --- 0.39761 0.39761 0.39919 0.46503 0.47693 Eigenvalues --- 0.53288 0.59832 Eigenvectors required to have negative eigenvalues: A25 A1 A10 A16 R5 1 -0.25436 0.25435 -0.25435 0.25434 -0.24270 R10 R13 R1 A20 A29 1 0.24270 -0.24268 0.24268 -0.15540 0.15540 Angle between quadratic step and forces= 59.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00002 0.00000 0.00002 0.00002 2.62534 R2 5.94642 0.00000 0.00000 -0.00008 -0.00008 5.94634 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.62534 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94622 0.00001 0.00000 0.00012 0.00012 5.94634 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 2.62533 0.00002 0.00000 0.00001 0.00001 2.62534 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62536 -0.00002 0.00000 -0.00002 -0.00002 2.62534 R14 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00776 0.00000 0.00000 0.00002 0.00002 1.00778 A2 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A3 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A4 2.45433 0.00000 0.00000 0.00000 0.00000 2.45433 A5 1.69441 0.00000 0.00000 -0.00004 -0.00004 1.69437 A6 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A7 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A8 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A9 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A10 1.00779 -0.00001 0.00000 -0.00001 -0.00001 1.00778 A11 2.07698 0.00001 0.00000 0.00009 0.00009 2.07707 A12 2.07485 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A13 2.45428 0.00001 0.00000 0.00005 0.00005 2.45433 A14 1.69440 0.00000 0.00000 -0.00002 -0.00002 1.69437 A15 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A16 1.00778 0.00001 0.00000 0.00000 0.00000 1.00778 A17 1.69441 0.00000 0.00000 -0.00004 -0.00004 1.69437 A18 2.45441 -0.00001 0.00000 -0.00008 -0.00008 2.45433 A19 2.07466 0.00001 0.00000 0.00008 0.00008 2.07474 A20 2.07708 -0.00001 0.00000 -0.00001 -0.00001 2.07707 A21 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A22 2.10318 -0.00001 0.00000 -0.00004 -0.00004 2.10314 A23 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A24 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A25 1.00776 0.00000 0.00000 0.00002 0.00002 1.00778 A26 1.69441 0.00000 0.00000 -0.00003 -0.00003 1.69437 A27 2.45435 0.00000 0.00000 -0.00002 -0.00002 2.45433 A28 2.07481 -0.00001 0.00000 -0.00007 -0.00007 2.07474 A29 2.07703 0.00000 0.00000 0.00005 0.00005 2.07707 A30 1.98649 0.00000 0.00000 0.00003 0.00003 1.98651 D1 0.76320 0.00000 0.00000 -0.00004 -0.00004 0.76316 D2 -2.02383 0.00000 0.00000 -0.00013 -0.00013 -2.02396 D3 3.10272 0.00000 0.00000 -0.00004 -0.00004 3.10268 D4 0.31570 0.00000 0.00000 -0.00013 -0.00013 0.31556 D5 -0.62503 0.00000 0.00000 0.00000 0.00000 -0.62503 D6 2.87113 -0.00001 0.00000 -0.00010 -0.00010 2.87103 D7 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D8 1.05064 0.00000 0.00000 0.00000 0.00000 1.05064 D9 -1.43556 0.00000 0.00000 0.00004 0.00004 -1.43552 D10 1.43564 0.00000 0.00000 -0.00012 -0.00012 1.43552 D11 -0.65538 0.00000 0.00000 -0.00005 -0.00005 -0.65543 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.05058 0.00000 0.00000 -0.00006 -0.00006 -1.05064 D14 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D15 0.65538 0.00000 0.00000 0.00005 0.00005 0.65543 D16 -0.76312 0.00000 0.00000 -0.00004 -0.00004 -0.76316 D17 -3.10262 0.00000 0.00000 -0.00006 -0.00006 -3.10268 D18 0.62503 0.00000 0.00000 0.00000 0.00000 0.62503 D19 2.02390 0.00000 0.00000 0.00006 0.00006 2.02396 D20 -0.31560 0.00000 0.00000 0.00004 0.00004 -0.31556 D21 -2.87113 0.00000 0.00000 0.00010 0.00010 -2.87103 D22 -3.14145 -0.00001 0.00000 -0.00015 -0.00015 3.14159 D23 -1.05062 0.00000 0.00000 -0.00002 -0.00002 -1.05064 D24 1.43569 -0.00001 0.00000 -0.00017 -0.00017 1.43552 D25 -1.43549 0.00000 0.00000 -0.00003 -0.00003 -1.43552 D26 0.65534 0.00000 0.00000 0.00010 0.00010 0.65543 D27 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D28 1.05068 0.00000 0.00000 -0.00004 -0.00004 1.05064 D29 3.14151 0.00001 0.00000 0.00009 0.00009 3.14159 D30 -0.65537 0.00000 0.00000 -0.00006 -0.00006 -0.65543 D31 0.76320 0.00000 0.00000 -0.00004 -0.00004 0.76316 D32 -2.02392 0.00000 0.00000 -0.00004 -0.00004 -2.02396 D33 -0.62510 0.00000 0.00000 0.00007 0.00007 -0.62503 D34 2.87097 0.00000 0.00000 0.00007 0.00007 2.87103 D35 3.10281 0.00000 0.00000 -0.00013 -0.00013 3.10268 D36 0.31570 0.00000 0.00000 -0.00013 -0.00013 0.31556 D37 -0.76309 0.00000 0.00000 -0.00007 -0.00007 -0.76316 D38 0.62508 0.00000 0.00000 -0.00005 -0.00005 0.62503 D39 -3.10265 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D40 2.02403 0.00000 0.00000 -0.00007 -0.00007 2.02396 D41 -2.87098 0.00000 0.00000 -0.00005 -0.00005 -2.87103 D42 -0.31553 0.00000 0.00000 -0.00004 -0.00004 -0.31556 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-7.674688D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7403 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.007 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8745 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6228 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0828 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.818 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5004 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1906 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1912 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7422 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0023 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.88 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.62 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0817 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8199 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7414 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0825 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6273 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8693 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0082 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8171 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.5034 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1911 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1895 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7404 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0823 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.624 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8781 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0049 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8173 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7279 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9567 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7727 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0881 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8116 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5037 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9959 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1974 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2516 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2559 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5507 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9997 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1939 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.9994 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5504 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7236 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.767 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8116 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9609 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0825 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5039 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0083 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.196 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2591 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2477 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.548 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0031 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1993 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.995 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5499 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7282 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9619 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8156 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4942 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7782 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.088 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7219 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8143 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7688 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9686 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4952 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RHF|3-21G|C6H10|PW1413|04-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||QS T2first||0,1|C,-1.5017999603,-0.1083163681,0.456433323|C,-1.1333196572 ,0.4773796212,-0.7482346795|C,-0.1759596731,-0.1196633097,-1.558838960 2|C,0.1758772898,0.1195091631,1.5588705932|C,1.1332964422,-0.477375167 2,0.748236406|C,1.5017870981,0.1084044507,-0.4564127319|H,-2.219059291 8,0.3930199361,1.0825000622|H,-1.3344130146,1.525195914,-0.8864229237| H,1.3345541993,-1.5251639935,0.8864086572|H,1.5436353342,1.1798930989, -0.5209020302|H,2.2190633632,-0.3929168208,-1.0824785678|H,-1.54365985 51,-1.1797986559,0.5209146912|H,0.1176280966,0.3731384841,-2.469180947 7|H,-0.1387743174,-1.1918195233,-1.6144504265|H,0.1387862964,1.1916659 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 15:09:03 2016.