Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1144. 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 13-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.21942 2.29008 1.68757 C 0.36067 1.28822 1.49503 C 0.58459 0.11509 0.58056 C -0.59262 0.31398 -0.40503 C -1.23571 1.57434 0.10539 C -0.9068 2.80875 -0.21419 H 0.99685 3.1156 2.35853 H -0.59526 1.30216 2.02246 H -1.69275 1.50599 1.09465 H -0.46879 2.98744 -1.19453 H -1.23925 3.68566 0.3351 H 2.18352 2.32107 1.18319 H 0.5147 -0.85178 1.09984 H 1.56463 0.13649 0.08599 H -0.21496 0.47626 -1.42315 H -1.34384 -0.48643 -0.47143 ------------------------------------- boat_HF321G_ts_QST2_anti2_newgeometry ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52646 0.0431 -0.6034 C -0.36915 -1.08994 -1.58017 C -1.30195 -2.0007 -1.86058 C 1.12991 -2.77666 0.33084 C 1.12755 -1.56751 -0.23145 C 0.59262 -0.31398 0.40503 H -0.35591 1.02878 -1.06026 H 0.60093 -1.15606 -2.07691 H 1.52961 -1.45239 -1.24005 H 0.21496 -0.47626 1.42315 H 1.34384 0.48643 0.47143 H -1.52233 0.07807 -0.14236 H -1.12552 -2.80207 -2.57326 H -2.28312 -1.97723 -1.38983 H 0.73862 -2.9414 1.33313 H 1.52589 -3.64808 -0.184 Iteration 1 RMS(Cart)= 0.08436936 RMS(Int)= 0.84444527 Iteration 2 RMS(Cart)= 0.05012510 RMS(Int)= 0.84037130 Iteration 3 RMS(Cart)= 0.04571681 RMS(Int)= 0.83958632 Iteration 4 RMS(Cart)= 0.04082108 RMS(Int)= 0.84148619 Iteration 5 RMS(Cart)= 0.03690568 RMS(Int)= 0.84498820 Iteration 6 RMS(Cart)= 0.02806214 RMS(Int)= 0.84905356 Iteration 7 RMS(Cart)= 0.02578939 RMS(Int)= 0.85151152 Iteration 8 RMS(Cart)= 0.02370379 RMS(Int)= 0.85311018 Iteration 9 RMS(Cart)= 0.00171583 RMS(Int)= 0.85374674 Iteration 10 RMS(Cart)= 0.00071818 RMS(Int)= 0.85397072 Iteration 11 RMS(Cart)= 0.00033704 RMS(Int)= 0.85405005 Iteration 12 RMS(Cart)= 0.00017235 RMS(Int)= 0.85407896 Iteration 13 RMS(Cart)= 0.00009444 RMS(Int)= 0.85409010 Iteration 14 RMS(Cart)= 0.00005427 RMS(Int)= 0.85409482 Iteration 15 RMS(Cart)= 0.00003222 RMS(Int)= 0.85409708 Iteration 16 RMS(Cart)= 0.00001958 RMS(Int)= 0.85409830 Iteration 17 RMS(Cart)= 0.00001210 RMS(Int)= 0.85409903 Iteration 18 RMS(Cart)= 0.00000757 RMS(Int)= 0.85409949 Iteration 19 RMS(Cart)= 0.00000478 RMS(Int)= 0.85409979 Iteration 20 RMS(Cart)= 0.00000304 RMS(Int)= 0.85409999 Iteration 21 RMS(Cart)= 0.00000194 RMS(Int)= 0.85410012 Iteration 22 RMS(Cart)= 0.00000125 RMS(Int)= 0.85410021 Iteration 23 RMS(Cart)= 0.00000080 RMS(Int)= 0.85410026 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.85410030 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.85410033 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.85410034 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.85410035 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.85410036 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.85410037 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.85410037 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.85410037 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.85410037 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6821 0.1613 0.1621 1.0054 2 5.4791 4.2333 -1.2767 -1.2458 0.9757 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6907 -0.1613 -0.1518 0.9413 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6106 1.7160 1.6850 0.9820 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6807 -0.1613 -0.1619 1.0036 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.4885 2.6600 0.1770 0.1715 0.9690 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.1235 1.4071 0.3109 0.2837 0.9123 18 2.1270 2.1248 -0.0782 -0.0021 0.0274 19 2.1233 2.0977 -0.0751 -0.0256 0.3407 20 1.6900 1.7250 0.1274 0.0351 0.2754 21 1.9182 1.8513 0.0263 -0.0669 -2.5445 22 2.0329 2.0209 -0.0857 -0.0120 0.1395 23 2.1869 2.1816 0.0000 -0.0053 24 2.0765 2.0531 -0.0284 -0.0235 0.8253 25 2.0197 2.0485 0.0284 0.0288 1.0126 26 1.7453 1.4159 -0.3405 -0.3294 0.9674 27 1.9705 2.0986 0.0782 0.1281 1.6376 28 1.9731 2.0631 0.0751 0.0900 1.1983 29 1.9447 1.8977 -0.1168 -0.0470 0.4021 30 1.9708 2.0403 -0.0079 0.0695 31 1.8614 1.9008 0.0857 0.0393 0.4590 32 1.7892 1.4371 -0.3624 -0.3521 0.9715 33 1.9260 2.0257 0.0145 0.0997 6.8680 34 2.0537 1.9668 -0.1714 -0.0869 0.5074 35 1.9154 2.0388 0.1040 0.1233 1.1863 36 1.9159 2.0789 0.1055 0.1630 1.5446 37 1.8614 1.8870 0.0857 0.0255 0.2980 38 2.2097 2.2236 -0.0114 0.0139 -1.2204 39 2.0197 2.0327 0.0284 0.0130 0.4573 40 1.9640 2.0162 0.0279 0.0523 1.8758 41 1.4266 1.5865 0.1594 0.1599 1.0036 42 1.9018 1.9173 0.0345 0.0155 0.4481 43 1.6080 1.7098 0.1684 0.1018 0.6049 44 2.0634 2.0465 -0.0452 -0.0170 0.3759 45 2.1619 2.1043 -0.0957 -0.0576 0.6017 46 2.0329 1.9941 -0.0857 -0.0388 0.4526 47 1.7069 1.8807 0.1815 0.1737 0.9572 48 -1.4207 -1.2466 0.1813 0.1741 0.9602 49 3.1343 -2.7507 -2.6397 -5.8850 2.2294 50 0.0066 0.4052 0.5017 0.3986 0.7944 51 -0.0122 0.0793 -0.0089 0.0915 52 -3.1399 -3.0480 3.1325 0.0919 0.0293 53 -0.0062 0.0053 0.0031 0.0115 54 -2.0498 -2.0806 -0.0259 -0.0307 1.1886 55 2.1568 2.1180 -0.0348 -0.0387 1.1118 56 -2.1382 -2.1053 0.0256 0.0329 1.2884 57 2.1013 2.0920 -0.0034 -0.0093 58 0.0247 0.0074 -0.0123 -0.0172 1.3973 59 2.0263 2.0800 0.0377 0.0538 1.4280 60 -0.0174 -0.0059 0.0087 0.0116 61 -2.0940 -2.0904 -0.0003 0.0036 62 -2.0700 -1.8909 0.1746 0.1791 1.0259 63 2.1451 2.5324 -2.6397 0.3873 -0.1467 64 0.0300 0.1310 -0.0089 0.1010 65 1.0581 1.2365 0.1744 0.1784 1.0230 66 -1.0100 -0.6235 0.5017 0.3865 0.7705 67 -3.1251 -3.0248 3.1325 0.1003 0.0320 68 0.0274 0.0002 -0.0137 -0.0272 1.9843 69 2.0666 2.0276 -0.0295 -0.0390 1.3246 70 -2.0758 -2.0665 -0.0276 0.0093 -0.3386 71 2.1145 2.0777 0.0083 -0.0368 72 -2.1295 -2.1781 -0.0075 -0.0486 73 0.0112 0.0110 -0.0056 -0.0002 74 -2.0742 -2.0455 0.0332 0.0287 0.8634 75 -0.0350 -0.0181 0.0175 0.0169 0.9648 76 2.1058 2.1710 0.0193 0.0652 3.3747 77 1.5143 1.6495 0.1032 0.1352 1.3092 78 -1.1484 -1.3274 -0.1292 -0.1790 1.3852 79 -0.5324 -0.3645 0.2601 0.1679 0.6457 80 3.0881 2.9418 -3.1140 -0.1462 0.0470 81 -2.5729 -2.6833 2.8536 -0.1105 -0.0387 82 1.0476 0.6230 -0.5205 -0.4246 0.8158 83 -1.3742 -1.7288 -0.3479 -0.3545 1.0191 84 0.4958 0.2429 -0.2329 -0.2529 1.0861 85 -2.8928 2.8126 2.5189 5.7053 2.2650 86 1.3012 1.2495 -0.1215 -0.0517 0.4257 87 -3.1119 -3.0621 -0.0066 0.0498 88 -0.2173 -0.4924 -0.3964 -0.2751 0.6940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.2402 2.8994 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4239 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4398 1.5482 3.3643 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4185 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4076 1.3168 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.6236 64.3704 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.7427 121.8654 112.9022 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.1921 121.659 113.0489 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.8369 96.8277 111.4218 estimate D2E/DX2 ! ! A5 A(6,1,12) 106.0724 109.907 112.9209 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.7899 116.4751 106.6521 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.9941 125.2996 125.2996 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6326 118.977 115.719 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3685 115.719 118.977 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.1266 100.0 60.9822 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.241 112.9022 121.8654 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.2076 113.0489 121.659 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7296 111.4218 98.0324 estimate D2E/DX2 ! ! A14 A(4,3,14) 116.9018 112.9209 112.0146 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.9067 106.6521 116.4751 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.3397 102.5154 60.9822 estimate D2E/DX2 ! ! A17 A(3,4,15) 116.0652 110.3504 112.0146 estimate D2E/DX2 ! ! A18 A(3,4,16) 112.6872 117.6689 98.0324 estimate D2E/DX2 ! ! A19 A(5,4,15) 116.8125 109.747 121.659 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.1118 109.7725 121.8654 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.1158 106.6521 116.4751 estimate D2E/DX2 ! ! A22 A(4,5,6) 127.4027 126.6057 125.2996 estimate D2E/DX2 ! ! A23 A(4,5,9) 116.464 115.719 118.977 estimate D2E/DX2 ! ! A24 A(6,5,9) 115.5208 112.5261 115.719 estimate D2E/DX2 ! ! A25 A(1,6,5) 90.9017 81.7376 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 109.8525 108.9665 112.9209 estimate D2E/DX2 ! ! A27 A(1,6,11) 97.9644 92.1293 111.4218 estimate D2E/DX2 ! ! A28 A(5,6,10) 117.2538 118.2269 113.0489 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.5688 123.868 112.9022 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.252 116.4751 106.6521 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 107.7552 97.8006 118.5995 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.4276 -81.4018 -60.626 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -157.6024 179.5812 -122.9048 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.2147 0.3789 57.8697 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.5426 -0.7016 -1.7186 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -174.6402 -179.904 179.0559 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.3038 -0.3527 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.2084 -117.447 -120.4108 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.3542 123.5729 119.5818 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6244 -122.5121 -119.5818 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 119.8634 120.3936 120.0074 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.426 1.4136 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.1768 116.0962 120.4108 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.3354 -0.9981 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -119.7728 -119.9781 -120.0074 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.3379 -118.5995 -98.5947 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 145.093 122.9048 -179.5812 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.506 1.7187 0.7016 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8469 60.626 80.6076 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.7222 -57.8697 -0.3789 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.3092 -179.0559 179.904 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0123 1.5701 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 116.1721 118.4079 115.0322 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.4016 -118.9373 -122.1008 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.045 121.1519 122.1008 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -124.7952 -122.0103 -122.867 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.6311 0.6445 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.1965 -118.8407 -115.0322 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -1.0368 -2.003 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 124.3895 120.6519 122.867 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 94.5086 86.765 98.5947 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -76.055 -65.797 -80.6076 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -20.8815 -30.5039 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 168.5549 176.9341 -179.904 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -153.742 -147.4136 179.5812 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6944 60.0245 0.3789 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -99.0502 -78.7384 -118.5995 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 13.9143 28.4071 1.7187 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 161.1481 -165.7437 122.9048 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.5895 74.5545 60.626 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.446 -178.3 -179.0559 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -28.2122 -12.4507 -57.8697 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016920 2.436348 1.440760 2 6 0 0.365165 1.175986 1.474449 3 6 0 0.879124 -0.024506 0.906972 4 6 0 -0.917971 0.405594 -0.686218 5 6 0 -1.130457 1.533432 0.147512 6 6 0 -0.625146 2.835183 -0.029921 7 1 0 0.787652 3.221999 2.165636 8 1 0 -0.610796 1.123410 1.961186 9 1 0 -1.619648 1.345205 1.105343 10 1 0 -0.197996 3.077587 -1.006626 11 1 0 -1.084542 3.684600 0.482625 12 1 0 1.953091 2.556618 0.889134 13 1 0 0.694673 -0.986284 1.392996 14 1 0 1.899858 -0.015377 0.515578 15 1 0 -0.609562 0.604692 -1.715983 16 1 0 -1.665958 -0.391573 -0.703467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419307 0.000000 3 C 2.521849 1.423856 0.000000 4 C 3.520199 2.628389 2.439835 0.000000 5 C 2.664391 2.031112 2.653746 1.418547 0.000000 6 C 2.240168 2.448833 3.364286 2.533649 1.407614 7 H 1.093278 2.200546 3.483159 4.355957 3.256259 8 H 2.155020 1.091869 2.156140 2.760139 1.930694 9 H 2.873080 2.025921 2.856452 2.141241 1.091869 10 H 2.806583 3.176314 3.800662 2.785780 2.141479 11 H 2.625319 3.062435 4.218237 3.485085 2.177598 12 H 1.093239 2.184089 2.795698 3.918117 3.332444 13 H 3.438100 2.188749 1.093278 2.976756 3.351313 14 H 2.765229 2.166578 1.093239 3.092199 3.423023 15 H 3.995677 3.384572 3.080904 1.093239 2.146276 16 H 4.448897 3.365416 3.034088 1.093278 2.171767 6 7 8 9 10 6 C 0.000000 7 H 2.639336 0.000000 8 H 2.625810 2.530125 0.000000 9 H 2.120823 3.231357 1.341432 0.000000 10 H 1.093239 3.324997 3.577306 3.079392 0.000000 11 H 1.093278 2.559616 2.995041 2.479291 1.836382 12 H 2.751285 1.852144 3.126803 3.778721 2.914188 13 H 4.286050 4.279633 2.545172 3.297676 4.803134 14 H 3.846935 3.800039 3.112877 3.819152 4.035408 15 H 2.796094 4.885639 3.713575 3.086829 2.605338 16 H 3.456720 5.225884 3.241746 2.508055 3.779139 11 12 13 14 15 11 H 0.000000 12 H 3.265702 0.000000 13 H 5.080506 3.793369 0.000000 14 H 4.753689 2.599526 1.779043 0.000000 15 H 3.813833 4.142927 3.728000 3.414899 0.000000 16 H 4.284863 4.932111 3.212696 3.787167 1.770227 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 -1.710879 -0.325156 -0.172027 2 6 0 -0.782992 0.562123 0.433112 3 6 0 -0.237802 1.721674 -0.187835 4 6 0 1.751410 0.309215 -0.215941 5 6 0 0.873383 -0.613146 0.409032 6 6 0 0.113859 -1.624113 -0.209391 7 1 0 -2.363322 -0.969174 0.423638 8 1 0 -0.450895 0.332932 1.447686 9 1 0 0.649345 -0.434329 1.462602 10 1 0 0.366687 -1.879524 -1.241870 11 1 0 -0.282188 -2.458537 0.375537 12 1 0 -2.004519 -0.185654 -1.215811 13 1 0 -0.025414 2.615390 0.404973 14 1 0 -0.641385 2.027020 -1.156883 15 1 0 2.132468 0.035763 -1.203458 16 1 0 2.577352 0.732528 0.361886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3327621 3.9166662 2.3844169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1776927025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724265. 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) = -231.435486109 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.18984 -11.18455 -11.18193 -11.17137 -11.16802 Alpha occ. eigenvalues -- -11.16030 -1.11054 -1.01467 -0.93123 -0.87801 Alpha occ. eigenvalues -- -0.81388 -0.71094 -0.66493 -0.60746 -0.60328 Alpha occ. eigenvalues -- -0.56474 -0.54318 -0.52119 -0.50818 -0.49687 Alpha occ. eigenvalues -- -0.44349 -0.28459 -0.24677 Alpha virt. eigenvalues -- 0.10537 0.11860 0.23781 0.28679 0.30580 Alpha virt. eigenvalues -- 0.32001 0.33787 0.34777 0.35630 0.35912 Alpha virt. eigenvalues -- 0.37061 0.39558 0.47961 0.49806 0.54129 Alpha virt. eigenvalues -- 0.57865 0.61892 0.82963 0.86397 0.94582 Alpha virt. eigenvalues -- 0.95787 0.98036 1.01659 1.03528 1.05567 Alpha virt. eigenvalues -- 1.06537 1.07896 1.12883 1.16954 1.22085 Alpha virt. eigenvalues -- 1.22979 1.25617 1.26939 1.30800 1.31088 Alpha virt. eigenvalues -- 1.34680 1.34983 1.35880 1.36466 1.37806 Alpha virt. eigenvalues -- 1.43472 1.44433 1.57975 1.62152 1.64698 Alpha virt. eigenvalues -- 1.79323 1.83268 2.06524 2.13202 2.42207 Alpha virt. eigenvalues -- 2.97892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302345 0.439160 -0.069901 -0.003241 -0.064707 0.046280 2 C 0.439160 5.794398 0.493257 -0.051946 -0.483722 -0.070392 3 C -0.069901 0.493257 5.266791 0.022625 -0.067439 -0.007409 4 C -0.003241 -0.051946 0.022625 5.228770 0.493512 -0.071236 5 C -0.064707 -0.483722 -0.067439 0.493512 5.846326 0.428221 6 C 0.046280 -0.070392 -0.007409 -0.071236 0.428221 5.361637 7 H 0.389191 -0.046322 0.001559 -0.000016 0.000924 -0.004803 8 H -0.046709 0.414898 -0.040153 0.001060 -0.033885 -0.002733 9 H 0.003786 -0.040760 0.002696 -0.044676 0.420659 -0.056013 10 H -0.002246 0.000887 0.000191 -0.000057 -0.053209 0.392601 11 H -0.007212 0.000177 0.000004 0.001704 -0.047230 0.390701 12 H 0.391408 -0.048628 0.000714 0.000134 0.001206 -0.004963 13 H 0.002233 -0.046611 0.388847 -0.000803 0.000210 -0.000005 14 H -0.000510 -0.055339 0.393351 0.000170 0.001496 0.000190 15 H 0.000089 0.000841 0.000078 0.390643 -0.056069 -0.001052 16 H -0.000021 0.000695 -0.001125 0.387289 -0.047210 0.002403 7 8 9 10 11 12 1 C 0.389191 -0.046709 0.003786 -0.002246 -0.007212 0.391408 2 C -0.046322 0.414898 -0.040760 0.000887 0.000177 -0.048628 3 C 0.001559 -0.040153 0.002696 0.000191 0.000004 0.000714 4 C -0.000016 0.001060 -0.044676 -0.000057 0.001704 0.000134 5 C 0.000924 -0.033885 0.420659 -0.053209 -0.047230 0.001206 6 C -0.004803 -0.002733 -0.056013 0.392601 0.390701 -0.004963 7 H 0.452915 -0.000355 0.000060 0.000039 -0.000591 -0.020667 8 H -0.000355 0.481394 -0.019899 -0.000017 0.000333 0.001834 9 H 0.000060 -0.019899 0.510250 0.002420 -0.001369 -0.000083 10 H 0.000039 -0.000017 0.002420 0.464039 -0.022353 -0.000295 11 H -0.000591 0.000333 -0.001369 -0.022353 0.460775 0.000148 12 H -0.020667 0.001834 -0.000083 -0.000295 0.000148 0.453235 13 H -0.000048 -0.001977 0.000139 0.000001 -0.000001 -0.000006 14 H 0.000028 0.002212 -0.000091 -0.000015 0.000001 0.001621 15 H 0.000001 -0.000053 0.002597 0.001870 0.000006 -0.000012 16 H 0.000000 0.000068 -0.002632 -0.000016 -0.000048 0.000001 13 14 15 16 1 C 0.002233 -0.000510 0.000089 -0.000021 2 C -0.046611 -0.055339 0.000841 0.000695 3 C 0.388847 0.393351 0.000078 -0.001125 4 C -0.000803 0.000170 0.390643 0.387289 5 C 0.000210 0.001496 -0.056069 -0.047210 6 C -0.000005 0.000190 -0.001052 0.002403 7 H -0.000048 0.000028 0.000001 0.000000 8 H -0.001977 0.002212 -0.000053 0.000068 9 H 0.000139 -0.000091 0.002597 -0.002632 10 H 0.000001 -0.000015 0.001870 -0.000016 11 H -0.000001 0.000001 0.000006 -0.000048 12 H -0.000006 0.001621 -0.000012 0.000001 13 H 0.486384 -0.033474 0.000003 -0.000090 14 H -0.033474 0.499344 -0.000122 0.000004 15 H 0.000003 -0.000122 0.499133 -0.034793 16 H -0.000090 0.000004 -0.034793 0.488029 Mulliken charges: 1 1 C -0.379945 2 C -0.300594 3 C -0.384087 4 C -0.353930 5 C -0.339083 6 C -0.403427 7 H 0.228086 8 H 0.243982 9 H 0.222916 10 H 0.216156 11 H 0.224953 12 H 0.224354 13 H 0.205199 14 H 0.191134 15 H 0.196840 16 H 0.207446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072495 2 C -0.056613 3 C 0.012246 4 C 0.050356 5 C -0.116167 6 C 0.037683 Electronic spatial extent (au): = 593.1093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5853 Y= -0.7001 Z= 0.3481 Tot= 0.9767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2651 YY= -39.7102 ZZ= -37.1075 XY= 3.0784 XZ= 0.2030 YZ= 0.3232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2375 YY= -0.6826 ZZ= 1.9201 XY= 3.0784 XZ= 0.2030 YZ= 0.3232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3287 YYY= -0.4911 ZZZ= -0.0276 XYY= -3.3970 XXY= -1.4555 XXZ= -3.0351 XZZ= -0.6300 YZZ= -1.0668 YYZ= 0.1108 XYZ= 4.3711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.0248 YYYY= -327.2820 ZZZZ= -92.5277 XXXY= 23.9778 XXXZ= 0.1573 YYYX= 7.6925 YYYZ= 0.5672 ZZZX= 1.3149 ZZZY= 1.3900 XXYY= -130.6452 XXZZ= -75.7359 YYZZ= -72.1657 XXYZ= -0.1504 YYXZ= -0.2864 ZZXY= 0.2259 N-N= 2.281776927025D+02 E-N=-9.941044946267D+02 KE= 2.308780480982D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019251169 -0.023872752 -0.016898935 2 6 0.133739303 -0.052188265 0.088632725 3 6 0.015719215 0.041331924 0.046545449 4 6 -0.043655113 0.063825861 -0.004859854 5 6 -0.096405213 0.001018398 -0.101550548 6 6 -0.010924732 -0.013156613 -0.015308068 7 1 -0.003535780 -0.011935120 -0.011850153 8 1 0.054401771 -0.006617810 0.025014182 9 1 -0.028177102 0.009987311 -0.046084832 10 1 0.002022977 -0.003434592 0.014307230 11 1 0.007931433 -0.014967449 0.000041017 12 1 -0.011907172 -0.004960500 0.008100898 13 1 -0.020423929 0.010657618 -0.015184045 14 1 -0.013793565 0.007574140 -0.005843398 15 1 0.015345219 -0.001770081 0.014788216 16 1 0.018913855 -0.001492069 0.020150115 ------------------------------------------------------------------- Cartesian Forces: Max 0.133739303 RMS 0.038160517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096862013 RMS 0.031347784 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00737 0.01776 0.01804 0.01939 0.03163 Eigenvalues --- 0.03372 0.03909 0.04763 0.04897 0.04948 Eigenvalues --- 0.05167 0.05575 0.06125 0.06205 0.07141 Eigenvalues --- 0.07492 0.07698 0.07920 0.08206 0.08602 Eigenvalues --- 0.08844 0.10153 0.10339 0.12423 0.15819 Eigenvalues --- 0.15996 0.17723 0.21954 0.34433 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.37902 0.40509 Eigenvalues --- 0.41971 0.434131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D11 D15 D12 D29 1 0.22876 0.22758 0.22618 0.22500 0.22210 D26 D30 D13 D10 D27 1 0.21357 0.21179 0.20700 0.20582 0.20326 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05913 0.05913 0.01185 0.05575 2 R2 -0.46925 -0.46925 0.00747 0.01776 3 R3 0.00448 0.00448 -0.01885 0.01804 4 R4 0.00329 0.00329 -0.01527 0.01939 5 R5 -0.05938 -0.05938 -0.03108 0.03163 6 R6 0.00000 0.00000 0.05808 0.03372 7 R7 0.63094 0.63094 0.00067 0.03909 8 R8 -0.00448 -0.00448 0.04846 0.04763 9 R9 -0.00329 -0.00329 0.01393 0.04897 10 R10 -0.05915 -0.05915 0.03286 0.04948 11 R11 -0.00329 -0.00329 -0.01115 0.05167 12 R12 -0.00448 -0.00448 0.00053 0.00737 13 R13 0.06529 0.06529 0.00921 0.06125 14 R14 0.00000 0.00000 -0.00402 0.06205 15 R15 0.00329 0.00329 0.00640 0.07141 16 R16 0.00448 0.00448 0.00860 0.07492 17 A1 0.11115 0.11115 0.00153 0.07698 18 A2 -0.01417 -0.01417 0.00706 0.07920 19 A3 -0.01338 -0.01338 -0.00271 0.08206 20 A4 0.04056 0.04056 -0.00566 0.08602 21 A5 0.00107 0.00107 0.00068 0.08844 22 A6 -0.01892 -0.01892 -0.05993 0.10153 23 A7 0.00120 0.00120 -0.03446 0.10339 24 A8 -0.01091 -0.01091 -0.03396 0.12423 25 A9 0.00971 0.00971 0.00299 0.15819 26 A10 -0.12378 -0.12378 0.00133 0.15996 27 A11 0.03966 0.03966 0.00691 0.17723 28 A12 0.03730 0.03730 0.03383 0.21954 29 A13 -0.03977 -0.03977 -0.00179 0.34433 30 A14 0.00272 0.00272 -0.00520 0.34437 31 A15 0.03379 0.03379 -0.01285 0.34437 32 A16 -0.13012 -0.13012 -0.00053 0.34437 33 A17 0.01168 0.01168 0.00121 0.34440 34 A18 -0.05980 -0.05980 -0.00840 0.34441 35 A19 0.04863 0.04863 -0.00492 0.34441 36 A20 0.05293 0.05293 -0.00715 0.34441 37 A21 0.03540 0.03540 -0.01858 0.34598 38 A22 -0.00675 -0.00675 -0.01476 0.34598 39 A23 0.00774 0.00774 -0.01385 0.37902 40 A24 0.01053 0.01053 -0.00260 0.40509 41 A25 0.05907 0.05907 -0.05191 0.41971 42 A26 0.00921 0.00921 -0.04013 0.43413 43 A27 0.05919 0.05919 0.000001000.00000 44 A28 -0.01435 -0.01435 0.000001000.00000 45 A29 -0.03036 -0.03036 0.000001000.00000 46 A30 -0.02628 -0.02628 0.000001000.00000 47 D1 0.06345 0.06345 0.000001000.00000 48 D2 0.06353 0.06353 0.000001000.00000 49 D3 0.18051 0.18051 0.000001000.00000 50 D4 0.18059 0.18059 0.000001000.00000 51 D5 -0.00036 -0.00036 0.000001000.00000 52 D6 -0.00027 -0.00027 0.000001000.00000 53 D7 0.00123 0.00123 0.000001000.00000 54 D8 -0.01027 -0.01027 0.000001000.00000 55 D9 -0.01330 -0.01330 0.000001000.00000 56 D10 0.01052 0.01052 0.000001000.00000 57 D11 -0.00097 -0.00097 0.000001000.00000 58 D12 -0.00401 -0.00401 0.000001000.00000 59 D13 0.01371 0.01371 0.000001000.00000 60 D14 0.00222 0.00222 0.000001000.00000 61 D15 -0.00082 -0.00082 0.000001000.00000 62 D16 0.06179 0.06179 0.000001000.00000 63 D17 0.17694 0.17694 0.000001000.00000 64 D18 0.00370 0.00370 0.000001000.00000 65 D19 0.06155 0.06155 0.000001000.00000 66 D20 0.17671 0.17671 0.000001000.00000 67 D21 0.00346 0.00346 0.000001000.00000 68 D22 -0.00512 -0.00512 0.000001000.00000 69 D23 -0.01207 -0.01207 0.000001000.00000 70 D24 -0.00586 -0.00586 0.000001000.00000 71 D25 -0.00090 -0.00090 0.000001000.00000 72 D26 -0.00784 -0.00784 0.000001000.00000 73 D27 -0.00164 -0.00164 0.000001000.00000 74 D28 0.01338 0.01338 0.000001000.00000 75 D29 0.00643 0.00643 0.000001000.00000 76 D30 0.01263 0.01263 0.000001000.00000 77 D31 0.04181 0.04181 0.000001000.00000 78 D32 -0.04751 -0.04751 0.000001000.00000 79 D33 0.08874 0.08874 0.000001000.00000 80 D34 -0.00057 -0.00057 0.000001000.00000 81 D35 -0.09373 -0.09373 0.000001000.00000 82 D36 -0.18304 -0.18304 0.000001000.00000 83 D37 -0.12635 -0.12635 0.000001000.00000 84 D38 -0.08570 -0.08570 0.000001000.00000 85 D39 -0.22744 -0.22744 0.000001000.00000 86 D40 -0.03796 -0.03796 0.000001000.00000 87 D41 0.00269 0.00269 0.000001000.00000 88 D42 -0.13905 -0.13905 0.000001000.00000 RFO step: Lambda0=5.816515936D-02 Lambda=-1.05114433D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.073 Iteration 1 RMS(Cart)= 0.03626193 RMS(Int)= 0.00086114 Iteration 2 RMS(Cart)= 0.00103489 RMS(Int)= 0.00032460 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00032460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68210 -0.06128 0.00000 -0.02552 -0.02545 2.65665 R2 4.23330 0.08698 0.00000 0.18945 0.18954 4.42285 R3 2.06600 -0.01569 0.00000 -0.00288 -0.00288 2.06311 R4 2.06592 -0.01483 0.00000 -0.00239 -0.00239 2.06353 R5 2.69070 -0.08319 0.00000 0.01546 0.01548 2.70618 R6 2.06333 -0.03716 0.00000 -0.00301 -0.00301 2.06033 R7 4.61062 0.09686 0.00000 -0.20398 -0.20407 4.40655 R8 2.06600 -0.01268 0.00000 0.00058 0.00058 2.06658 R9 2.06592 -0.01072 0.00000 0.00031 0.00031 2.06623 R10 2.68066 -0.07896 0.00000 0.01591 0.01590 2.69656 R11 2.06592 -0.00992 0.00000 0.00038 0.00038 2.06630 R12 2.06600 -0.01217 0.00000 0.00062 0.00062 2.06662 R13 2.66000 -0.03262 0.00000 -0.02555 -0.02564 2.63436 R14 2.06333 -0.02952 0.00000 -0.00239 -0.00239 2.06095 R15 2.06592 -0.01275 0.00000 -0.00222 -0.00222 2.06370 R16 2.06600 -0.01494 0.00000 -0.00282 -0.00282 2.06317 A1 1.40715 0.04459 0.00000 -0.03179 -0.03163 1.37552 A2 2.12481 -0.00080 0.00000 0.00457 0.00376 2.12858 A3 2.09775 -0.01020 0.00000 0.00360 0.00315 2.10090 A4 1.72503 0.01041 0.00000 -0.01285 -0.01285 1.71218 A5 1.85131 -0.04440 0.00000 -0.00730 -0.00728 1.84403 A6 2.02091 0.00719 0.00000 0.00755 0.00722 2.02814 A7 2.18156 0.04222 0.00000 0.00392 0.00425 2.18581 A8 2.05308 -0.02312 0.00000 0.00146 0.00129 2.05437 A9 2.04847 -0.01941 0.00000 -0.00546 -0.00563 2.04284 A10 1.41593 0.03313 0.00000 0.05114 0.05104 1.46697 A11 2.09860 -0.00379 0.00000 -0.01504 -0.01624 2.08236 A12 2.06311 -0.01129 0.00000 -0.01502 -0.01530 2.04781 A13 1.89769 0.01154 0.00000 0.01592 0.01630 1.91399 A14 2.04032 -0.04907 0.00000 -0.00918 -0.00899 2.03133 A15 1.90078 0.01600 0.00000 -0.01004 -0.01051 1.89027 A16 1.43710 0.03297 0.00000 0.05382 0.05363 1.49073 A17 2.02572 -0.04915 0.00000 -0.01262 -0.01240 2.01332 A18 1.96676 0.00872 0.00000 0.02243 0.02304 1.98980 A19 2.03876 -0.00436 0.00000 -0.01848 -0.01879 2.01998 A20 2.07889 -0.00999 0.00000 -0.02020 -0.02159 2.05730 A21 1.88698 0.01773 0.00000 -0.01040 -0.01100 1.87598 A22 2.22360 0.01686 0.00000 0.00309 0.00257 2.22616 A23 2.03268 -0.01531 0.00000 -0.00420 -0.00419 2.02849 A24 2.01622 -0.00449 0.00000 -0.00373 -0.00377 2.01245 A25 1.58653 0.03059 0.00000 -0.01454 -0.01462 1.57192 A26 1.91729 -0.04648 0.00000 -0.01108 -0.01096 1.90633 A27 1.70980 0.01767 0.00000 -0.01893 -0.01887 1.69093 A28 2.04646 0.00092 0.00000 0.00464 0.00424 2.05070 A29 2.10432 -0.00878 0.00000 0.00979 0.00951 2.11383 A30 1.99407 0.00570 0.00000 0.01021 0.00983 2.00390 D1 1.88068 -0.06156 0.00000 -0.03641 -0.03630 1.84438 D2 -1.24665 -0.03424 0.00000 -0.03023 -0.03015 -1.27679 D3 -2.75068 -0.02210 0.00000 -0.07142 -0.07141 -2.82209 D4 0.40517 0.00522 0.00000 -0.06524 -0.06526 0.33992 D5 0.07928 -0.03543 0.00000 -0.01008 -0.01003 0.06925 D6 -3.04805 -0.00811 0.00000 -0.00390 -0.00387 -3.05192 D7 0.00530 0.00439 0.00000 -0.00025 -0.00047 0.00484 D8 -2.08058 0.00076 0.00000 0.00333 0.00327 -2.07731 D9 2.11803 0.00258 0.00000 0.00523 0.00518 2.12322 D10 -2.10529 0.00257 0.00000 -0.00356 -0.00383 -2.10912 D11 2.09201 -0.00105 0.00000 0.00003 -0.00009 2.09192 D12 0.00743 0.00076 0.00000 0.00193 0.00182 0.00926 D13 2.08003 0.00570 0.00000 -0.00386 -0.00392 2.07611 D14 -0.00585 0.00207 0.00000 -0.00027 -0.00018 -0.00604 D15 -2.09043 0.00388 0.00000 0.00163 0.00173 -2.08870 D16 -1.89085 0.06774 0.00000 -0.00745 -0.00756 -1.89841 D17 2.53235 0.03580 0.00000 -0.05445 -0.05414 2.47821 D18 0.13100 0.02816 0.00000 0.00741 0.00717 0.13818 D19 1.23651 0.04046 0.00000 -0.01357 -0.01363 1.22288 D20 -0.62347 0.00852 0.00000 -0.06056 -0.06021 -0.68368 D21 -3.02482 0.00088 0.00000 0.00130 0.00110 -3.02371 D22 0.00021 -0.00502 0.00000 0.00159 0.00181 0.00202 D23 2.02759 0.00146 0.00000 0.00558 0.00533 2.03291 D24 -2.06650 -0.00808 0.00000 0.00022 -0.00034 -2.06684 D25 2.07773 0.00106 0.00000 0.00126 0.00196 2.07969 D26 -2.17809 0.00754 0.00000 0.00526 0.00548 -2.17261 D27 0.01101 -0.00200 0.00000 -0.00010 -0.00019 0.01083 D28 -2.04547 -0.00438 0.00000 -0.00581 -0.00537 -2.05084 D29 -0.01809 0.00210 0.00000 -0.00181 -0.00185 -0.01995 D30 2.17101 -0.00744 0.00000 -0.00717 -0.00752 2.16349 D31 1.64949 -0.06024 0.00000 -0.02815 -0.02821 1.62128 D32 -1.32741 -0.03698 0.00000 0.00931 0.00928 -1.31813 D33 -0.36445 -0.02092 0.00000 -0.03896 -0.03869 -0.40314 D34 2.94184 0.00234 0.00000 -0.00150 -0.00120 2.94064 D35 -2.68330 -0.03301 0.00000 0.02540 0.02486 -2.65845 D36 0.62298 -0.00975 0.00000 0.06286 0.06235 0.68533 D37 -1.72875 0.06276 0.00000 0.05905 0.05893 -1.66982 D38 0.24285 0.02688 0.00000 0.03917 0.03905 0.28190 D39 2.81256 0.02474 0.00000 0.08874 0.08887 2.90143 D40 1.24947 0.03879 0.00000 0.02185 0.02169 1.27116 D41 -3.06211 0.00291 0.00000 0.00197 0.00181 -3.06030 D42 -0.49240 0.00077 0.00000 0.05155 0.05163 -0.44076 Item Value Threshold Converged? Maximum Force 0.096862 0.000450 NO RMS Force 0.031348 0.000300 NO Maximum Displacement 0.102709 0.001800 NO RMS Displacement 0.036463 0.001200 NO Predicted change in Energy=-7.355945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050559 2.420949 1.480564 2 6 0 0.374887 1.188141 1.486173 3 6 0 0.843961 -0.013989 0.865188 4 6 0 -0.878414 0.386975 -0.654734 5 6 0 -1.151271 1.543888 0.134766 6 6 0 -0.665357 2.836519 -0.055902 7 1 0 0.813697 3.212987 2.193652 8 1 0 -0.592683 1.142655 1.986618 9 1 0 -1.651062 1.369683 1.088328 10 1 0 -0.227950 3.072415 -1.028340 11 1 0 -1.105907 3.687685 0.466999 12 1 0 1.981308 2.537904 0.921601 13 1 0 0.679140 -0.973428 1.363424 14 1 0 1.859981 -0.006894 0.461227 15 1 0 -0.560214 0.578250 -1.683214 16 1 0 -1.636269 -0.400826 -0.686374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405838 0.000000 3 C 2.519978 1.432050 0.000000 4 C 3.523845 2.606936 2.331847 0.000000 5 C 2.725521 2.069304 2.634663 1.426958 0.000000 6 C 2.340469 2.485408 3.354377 2.530664 1.394045 7 H 1.091752 2.189311 3.489857 4.354640 3.299395 8 H 2.142515 1.090278 2.158559 2.762143 1.975440 9 H 2.925366 2.072609 2.861726 2.144986 1.090605 10 H 2.890258 3.199480 3.776285 2.788238 2.131134 11 H 2.698571 3.078829 4.202729 3.493526 2.169862 12 H 1.091976 2.172830 2.794440 3.910158 3.379383 13 H 3.416645 2.186325 1.093585 2.889573 3.346175 14 H 2.754747 2.164284 1.093404 2.983171 3.402814 15 H 3.999952 3.360267 2.969311 1.093438 2.141694 16 H 4.458372 3.359989 2.951022 1.093607 2.165965 6 7 8 9 10 6 C 0.000000 7 H 2.718423 0.000000 8 H 2.654495 2.511382 0.000000 9 H 2.105347 3.270251 1.406638 0.000000 10 H 1.092065 3.389103 3.598190 3.066729 0.000000 11 H 1.091785 2.625177 3.008291 2.460971 1.839946 12 H 2.837167 1.853960 3.115511 3.819247 2.994794 13 H 4.282272 4.270064 2.546313 3.315974 4.786668 14 H 3.837936 3.803109 3.108672 3.823041 4.007544 15 H 2.785494 4.884625 3.713121 3.081844 2.600023 16 H 3.438105 5.230347 3.258265 2.506888 3.763470 11 12 13 14 15 11 H 0.000000 12 H 3.325592 0.000000 13 H 5.071089 3.770981 0.000000 14 H 4.737767 2.588949 1.772719 0.000000 15 H 3.819657 4.133357 3.636716 3.286087 0.000000 16 H 4.281060 4.930373 3.144942 3.700802 1.763568 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 -1.750650 -0.293389 -0.173248 2 6 0 -0.805836 0.551106 0.435467 3 6 0 -0.198398 1.691739 -0.181577 4 6 0 1.712683 0.355873 -0.208784 5 6 0 0.890334 -0.633911 0.407883 6 6 0 0.160869 -1.643135 -0.218783 7 1 0 -2.393266 -0.956364 0.409361 8 1 0 -0.493611 0.312588 1.452488 9 1 0 0.665800 -0.483810 1.464517 10 1 0 0.411429 -1.876830 -1.255707 11 1 0 -0.253914 -2.476684 0.351432 12 1 0 -2.031628 -0.145113 -1.217985 13 1 0 -0.012242 2.588227 0.416406 14 1 0 -0.587708 2.002855 -1.154807 15 1 0 2.094155 0.104506 -1.202213 16 1 0 2.546971 0.760930 0.370758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3415185 3.8938357 2.3794769 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 227.9235553459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004347 0.001440 -0.001760 Ang= -0.56 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=4724188. 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) = -231.453831777 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0025 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 -0.006701077 -0.051352018 0.006863231 2 6 0.123519015 -0.003638780 0.089058259 3 6 0.000091807 0.022458392 0.010068030 4 6 -0.012502139 0.034004206 -0.001060712 5 6 -0.081076530 0.041585244 -0.077964887 6 6 -0.045604650 -0.031740061 -0.033968539 7 1 -0.005463661 -0.009045195 -0.014141851 8 1 0.046949986 -0.006109455 0.020394213 9 1 -0.023373595 0.007222115 -0.039639847 10 1 0.004893343 -0.002479248 0.014623026 11 1 0.011769926 -0.014162836 0.002991338 12 1 -0.011446321 -0.003550387 0.006792545 13 1 -0.017906394 0.011550027 -0.011345957 14 1 -0.014197814 0.007335437 -0.006139117 15 1 0.014203985 -0.001682188 0.014593743 16 1 0.016844117 -0.000395254 0.018876524 ------------------------------------------------------------------- Cartesian Forces: Max 0.123519015 RMS 0.033642353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098962460 RMS 0.027659755 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 --- -0.14104 0.00726 0.01767 0.01820 0.01983 Eigenvalues --- 0.03128 0.03497 0.03932 0.04966 0.05123 Eigenvalues --- 0.05169 0.05209 0.05881 0.06113 0.07139 Eigenvalues --- 0.07537 0.07678 0.07860 0.08210 0.08444 Eigenvalues --- 0.08882 0.10292 0.10357 0.12524 0.15734 Eigenvalues --- 0.15988 0.17726 0.21607 0.34391 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34442 0.34471 0.34598 0.35605 0.37880 Eigenvalues --- 0.40813 0.431341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D36 D4 1 0.64286 -0.47165 -0.22603 -0.17753 0.17343 D3 D17 D20 A16 D42 1 0.17238 0.17050 0.16925 -0.13048 -0.12971 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05978 0.05978 -0.03173 -0.14104 2 R2 -0.47165 -0.47165 0.00077 0.00726 3 R3 0.00436 0.00436 0.00275 0.01767 4 R4 0.00317 0.00317 -0.00994 0.01820 5 R5 -0.06037 -0.06037 0.00868 0.01983 6 R6 -0.00046 -0.00046 -0.00264 0.03128 7 R7 0.64286 0.64286 -0.04493 0.03497 8 R8 -0.00471 -0.00471 0.00114 0.03932 9 R9 -0.00348 -0.00348 -0.00915 0.04966 10 R10 -0.06106 -0.06106 -0.00269 0.05123 11 R11 -0.00347 -0.00347 0.05814 0.05169 12 R12 -0.00471 -0.00471 -0.00192 0.05209 13 R13 0.06553 0.06553 0.01440 0.05881 14 R14 -0.00036 -0.00036 -0.00735 0.06113 15 R15 0.00319 0.00319 0.00470 0.07139 16 R16 0.00437 0.00437 0.01487 0.07537 17 A1 0.11220 0.11220 0.00168 0.07678 18 A2 -0.00924 -0.00924 0.00637 0.07860 19 A3 -0.01055 -0.01055 0.00784 0.08210 20 A4 0.03351 0.03351 0.01191 0.08444 21 A5 -0.00830 -0.00830 -0.00229 0.08882 22 A6 -0.01396 -0.01396 -0.04684 0.10292 23 A7 0.00128 0.00128 -0.03987 0.10357 24 A8 -0.01096 -0.01096 -0.03733 0.12524 25 A9 0.00965 0.00965 0.00297 0.15734 26 A10 -0.12395 -0.12395 0.00246 0.15988 27 A11 0.04457 0.04457 0.00486 0.17726 28 A12 0.03756 0.03756 0.02260 0.21607 29 A13 -0.03425 -0.03425 0.00234 0.34391 30 A14 0.00844 0.00844 -0.00149 0.34434 31 A15 0.02966 0.02966 0.00000 0.34437 32 A16 -0.13048 -0.13048 -0.00439 0.34437 33 A17 0.01817 0.01817 0.00384 0.34439 34 A18 -0.05339 -0.05339 0.00108 0.34441 35 A19 0.04957 0.04957 0.00000 0.34441 36 A20 0.05811 0.05811 -0.00975 0.34442 37 A21 0.02962 0.02962 -0.02173 0.34471 38 A22 -0.00361 -0.00361 0.00167 0.34598 39 A23 0.00605 0.00605 0.01252 0.35605 40 A24 0.01302 0.01302 -0.01340 0.37880 41 A25 0.06101 0.06101 -0.01800 0.40813 42 A26 0.00660 0.00660 -0.05603 0.43134 43 A27 0.05462 0.05462 0.000001000.00000 44 A28 -0.01193 -0.01193 0.000001000.00000 45 A29 -0.02814 -0.02814 0.000001000.00000 46 A30 -0.02250 -0.02250 0.000001000.00000 47 D1 0.06187 0.06187 0.000001000.00000 48 D2 0.06291 0.06291 0.000001000.00000 49 D3 0.17238 0.17238 0.000001000.00000 50 D4 0.17343 0.17343 0.000001000.00000 51 D5 0.00811 0.00811 0.000001000.00000 52 D6 0.00915 0.00915 0.000001000.00000 53 D7 0.00218 0.00218 0.000001000.00000 54 D8 -0.01071 -0.01071 0.000001000.00000 55 D9 -0.01348 -0.01348 0.000001000.00000 56 D10 0.01121 0.01121 0.000001000.00000 57 D11 -0.00167 -0.00167 0.000001000.00000 58 D12 -0.00444 -0.00444 0.000001000.00000 59 D13 0.01549 0.01549 0.000001000.00000 60 D14 0.00260 0.00260 0.000001000.00000 61 D15 -0.00017 -0.00017 0.000001000.00000 62 D16 0.06573 0.06573 0.000001000.00000 63 D17 0.17050 0.17050 0.000001000.00000 64 D18 0.01548 0.01548 0.000001000.00000 65 D19 0.06448 0.06448 0.000001000.00000 66 D20 0.16925 0.16925 0.000001000.00000 67 D21 0.01422 0.01422 0.000001000.00000 68 D22 -0.00679 -0.00679 0.000001000.00000 69 D23 -0.01264 -0.01264 0.000001000.00000 70 D24 -0.00249 -0.00249 0.000001000.00000 71 D25 -0.00553 -0.00553 0.000001000.00000 72 D26 -0.01138 -0.01138 0.000001000.00000 73 D27 -0.00124 -0.00124 0.000001000.00000 74 D28 0.01239 0.01239 0.000001000.00000 75 D29 0.00655 0.00655 0.000001000.00000 76 D30 0.01669 0.01669 0.000001000.00000 77 D31 0.04331 0.04331 0.000001000.00000 78 D32 -0.05444 -0.05444 0.000001000.00000 79 D33 0.08061 0.08061 0.000001000.00000 80 D34 -0.01715 -0.01715 0.000001000.00000 81 D35 -0.07978 -0.07978 0.000001000.00000 82 D36 -0.17753 -0.17753 0.000001000.00000 83 D37 -0.12731 -0.12731 0.000001000.00000 84 D38 -0.08800 -0.08800 0.000001000.00000 85 D39 -0.22603 -0.22603 0.000001000.00000 86 D40 -0.03098 -0.03098 0.000001000.00000 87 D41 0.00832 0.00832 0.000001000.00000 88 D42 -0.12971 -0.12971 0.000001000.00000 RFO step: Lambda0=6.809152047D-03 Lambda=-8.59135083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.06660835 RMS(Int)= 0.00294647 Iteration 2 RMS(Cart)= 0.00374979 RMS(Int)= 0.00045124 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00045122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65665 -0.08384 0.00000 -0.03430 -0.03414 2.62250 R2 4.42285 0.09896 0.00000 0.10329 0.10326 4.52611 R3 2.06311 -0.01461 0.00000 -0.00844 -0.00844 2.05467 R4 2.06353 -0.01361 0.00000 -0.00800 -0.00800 2.05554 R5 2.70618 -0.04858 0.00000 -0.03631 -0.03636 2.66982 R6 2.06033 -0.03205 0.00000 -0.02000 -0.02000 2.04033 R7 4.40655 0.05763 0.00000 0.22083 0.22085 4.62741 R8 2.06658 -0.01260 0.00000 -0.00837 -0.00837 2.05821 R9 2.06623 -0.01088 0.00000 -0.00712 -0.00712 2.05911 R10 2.69656 -0.04424 0.00000 -0.03288 -0.03283 2.66373 R11 2.06630 -0.00989 0.00000 -0.00653 -0.00653 2.05977 R12 2.06662 -0.01193 0.00000 -0.00797 -0.00797 2.05865 R13 2.63436 -0.05543 0.00000 -0.01692 -0.01708 2.61728 R14 2.06095 -0.02510 0.00000 -0.01569 -0.01569 2.04525 R15 2.06370 -0.01160 0.00000 -0.00675 -0.00675 2.05695 R16 2.06317 -0.01436 0.00000 -0.00824 -0.00824 2.05493 A1 1.37552 0.03120 0.00000 0.06608 0.06611 1.44163 A2 2.12858 0.00075 0.00000 -0.00437 -0.00598 2.12259 A3 2.10090 -0.00740 0.00000 -0.00751 -0.00684 2.09406 A4 1.71218 0.01133 0.00000 0.02004 0.02059 1.73276 A5 1.84403 -0.03884 0.00000 -0.04763 -0.04787 1.79616 A6 2.02814 0.00537 0.00000 0.00198 0.00191 2.03004 A7 2.18581 0.03218 0.00000 0.02682 0.02594 2.21175 A8 2.05437 -0.01926 0.00000 -0.01827 -0.01822 2.03614 A9 2.04284 -0.01333 0.00000 -0.00931 -0.00930 2.03354 A10 1.46697 0.03584 0.00000 0.03510 0.03473 1.50170 A11 2.08236 -0.00557 0.00000 -0.00053 -0.00034 2.08203 A12 2.04781 -0.01194 0.00000 -0.00706 -0.00670 2.04112 A13 1.91399 0.00743 0.00000 0.00070 0.00053 1.91452 A14 2.03133 -0.04418 0.00000 -0.05785 -0.05776 1.97357 A15 1.89027 0.01598 0.00000 0.02200 0.02157 1.91184 A16 1.49073 0.03334 0.00000 0.03431 0.03425 1.52498 A17 2.01332 -0.04334 0.00000 -0.05679 -0.05708 1.95624 A18 1.98980 0.00483 0.00000 -0.00837 -0.00856 1.98124 A19 2.01998 -0.00360 0.00000 0.00074 0.00170 2.02168 A20 2.05730 -0.01141 0.00000 -0.00029 -0.00050 2.05680 A21 1.87598 0.01711 0.00000 0.02380 0.02306 1.89904 A22 2.22616 0.00693 0.00000 -0.00243 -0.00179 2.22437 A23 2.02849 -0.00966 0.00000 -0.00590 -0.00633 2.02216 A24 2.01245 -0.00069 0.00000 0.00436 0.00390 2.01635 A25 1.57192 0.02114 0.00000 0.05007 0.04962 1.62153 A26 1.90633 -0.04264 0.00000 -0.05563 -0.05546 1.85086 A27 1.69093 0.01555 0.00000 0.02454 0.02494 1.71587 A28 2.05070 0.00363 0.00000 -0.00222 -0.00127 2.04943 A29 2.11383 -0.00622 0.00000 -0.01013 -0.01140 2.10243 A30 2.00390 0.00461 0.00000 0.00153 0.00161 2.00551 D1 1.84438 -0.05778 0.00000 -0.09061 -0.09085 1.75353 D2 -1.27679 -0.03262 0.00000 -0.04476 -0.04500 -1.32180 D3 -2.82209 -0.02522 0.00000 -0.02534 -0.02554 -2.84763 D4 0.33992 -0.00006 0.00000 0.02052 0.02031 0.36023 D5 0.06925 -0.03064 0.00000 -0.07272 -0.07281 -0.00355 D6 -3.05192 -0.00548 0.00000 -0.02687 -0.02696 -3.07888 D7 0.00484 0.00391 0.00000 0.00096 0.00127 0.00611 D8 -2.07731 -0.00007 0.00000 -0.00574 -0.00460 -2.08191 D9 2.12322 0.00180 0.00000 -0.00032 0.00101 2.12423 D10 -2.10912 0.00332 0.00000 0.00523 0.00412 -2.10500 D11 2.09192 -0.00065 0.00000 -0.00147 -0.00175 2.09017 D12 0.00926 0.00121 0.00000 0.00396 0.00386 0.01312 D13 2.07611 0.00560 0.00000 0.01054 0.00968 2.08579 D14 -0.00604 0.00162 0.00000 0.00384 0.00381 -0.00223 D15 -2.08870 0.00349 0.00000 0.00926 0.00942 -2.07928 D16 -1.89841 0.05737 0.00000 0.11105 0.11102 -1.78739 D17 2.47821 0.02929 0.00000 0.09069 0.09081 2.56903 D18 0.13818 0.02438 0.00000 0.06287 0.06285 0.20103 D19 1.22288 0.03229 0.00000 0.06538 0.06514 1.28802 D20 -0.68368 0.00421 0.00000 0.04501 0.04493 -0.63875 D21 -3.02371 -0.00070 0.00000 0.01719 0.01697 -3.00675 D22 0.00202 -0.00572 0.00000 -0.00333 -0.00395 -0.00192 D23 2.03291 0.00027 0.00000 0.00604 0.00514 2.03805 D24 -2.06684 -0.00928 0.00000 -0.01765 -0.01796 -2.08480 D25 2.07969 0.00151 0.00000 0.00849 0.00831 2.08800 D26 -2.17261 0.00750 0.00000 0.01785 0.01740 -2.15521 D27 0.01083 -0.00206 0.00000 -0.00583 -0.00571 0.00512 D28 -2.05084 -0.00413 0.00000 -0.00491 -0.00471 -2.05555 D29 -0.01995 0.00186 0.00000 0.00445 0.00438 -0.01557 D30 2.16349 -0.00769 0.00000 -0.01923 -0.01873 2.14476 D31 1.62128 -0.05088 0.00000 -0.08145 -0.08156 1.53971 D32 -1.31813 -0.02932 0.00000 -0.05722 -0.05731 -1.37544 D33 -0.40314 -0.01840 0.00000 -0.03504 -0.03505 -0.43819 D34 2.94064 0.00316 0.00000 -0.01081 -0.01080 2.92984 D35 -2.65845 -0.02895 0.00000 -0.07234 -0.07247 -2.73092 D36 0.68533 -0.00739 0.00000 -0.04811 -0.04822 0.63711 D37 -1.66982 0.05791 0.00000 0.07819 0.07809 -1.59173 D38 0.28190 0.02164 0.00000 0.04203 0.04213 0.32403 D39 2.90143 0.02734 0.00000 0.01980 0.02012 2.92155 D40 1.27116 0.03562 0.00000 0.05315 0.05291 1.32407 D41 -3.06030 -0.00065 0.00000 0.01699 0.01694 -3.04336 D42 -0.44076 0.00505 0.00000 -0.00524 -0.00507 -0.44584 Item Value Threshold Converged? Maximum Force 0.098962 0.000450 NO RMS Force 0.027660 0.000300 NO Maximum Displacement 0.260058 0.001800 NO RMS Displacement 0.068296 0.001200 NO Predicted change in Energy=-8.794528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065553 2.409077 1.492363 2 6 0 0.458315 1.163165 1.562137 3 6 0 0.879806 -0.019525 0.914360 4 6 0 -0.924602 0.414351 -0.683164 5 6 0 -1.228019 1.565773 0.071224 6 6 0 -0.693109 2.834701 -0.076879 7 1 0 0.847683 3.190666 2.216134 8 1 0 -0.462483 1.103688 2.122797 9 1 0 -1.788678 1.399315 0.981899 10 1 0 -0.204093 3.065486 -1.021555 11 1 0 -1.147648 3.686410 0.423593 12 1 0 1.963542 2.543312 0.893377 13 1 0 0.716554 -0.980461 1.400381 14 1 0 1.868322 -0.006135 0.456146 15 1 0 -0.546636 0.592106 -1.689945 16 1 0 -1.670100 -0.379013 -0.722893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387769 0.000000 3 C 2.503337 1.412807 0.000000 4 C 3.559854 2.741269 2.448718 0.000000 5 C 2.826884 2.286621 2.768930 1.409587 0.000000 6 C 2.395114 2.608866 3.406350 2.505845 1.385006 7 H 1.087287 2.165660 3.464242 4.388034 3.398449 8 H 2.106272 1.079697 2.126891 2.926115 2.237972 9 H 3.070314 2.332685 3.022992 2.118777 1.082301 10 H 2.891826 3.276137 3.799987 2.768060 2.119370 11 H 2.769857 3.200339 4.252691 3.461362 2.151215 12 H 1.087744 2.148895 2.782634 3.919098 3.437671 13 H 3.408699 2.165175 1.089158 2.996673 3.468621 14 H 2.747987 2.139765 1.089634 3.045531 3.493764 15 H 4.003451 3.451386 3.031704 1.089983 2.124624 16 H 4.490501 3.482789 3.051532 1.089391 2.146683 6 7 8 9 10 6 C 0.000000 7 H 2.785438 0.000000 8 H 2.808588 2.465913 0.000000 9 H 2.093231 3.417993 1.774214 0.000000 10 H 1.088491 3.406543 3.715154 3.049732 0.000000 11 H 1.087422 2.727694 3.166576 2.439965 1.834202 12 H 2.843255 1.847672 3.077269 3.923738 2.939094 13 H 4.327228 4.252170 2.501137 3.480610 4.804483 14 H 3.862045 3.789300 3.072797 3.952892 3.989156 15 H 2.766346 4.894292 3.847830 3.054997 2.584897 16 H 3.420497 5.264952 3.428511 2.466339 3.755390 11 12 13 14 15 11 H 0.000000 12 H 3.347667 0.000000 13 H 5.119477 3.772135 0.000000 14 H 4.767811 2.588419 1.779736 0.000000 15 H 3.795126 4.096553 3.690355 3.285669 0.000000 16 H 4.256178 4.935146 3.250561 3.748280 1.772127 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 -1.543435 -0.893097 -0.176143 2 6 0 -1.062038 0.257366 0.432622 3 6 0 -0.854877 1.513680 -0.179575 4 6 0 1.520437 0.919189 -0.205630 5 6 0 1.156634 -0.295469 0.410151 6 6 0 0.779737 -1.474677 -0.210863 7 1 0 -1.924733 -1.728863 0.405493 8 1 0 -0.761221 0.169212 1.465813 9 1 0 0.963654 -0.246211 1.473969 10 1 0 1.044004 -1.595526 -1.259849 11 1 0 0.718415 -2.400871 0.355610 12 1 0 -1.806578 -0.880224 -1.231499 13 1 0 -0.999656 2.421461 0.404581 14 1 0 -1.271578 1.651713 -1.176877 15 1 0 1.911716 0.839051 -1.219801 16 1 0 2.147227 1.608311 0.359189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3459743 3.6032163 2.2715038 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 224.9495564224 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= 8.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982973 0.001736 0.001227 -0.183738 Ang= 21.18 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=4724129. 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) = -231.517083096 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0029 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 -0.008904260 -0.027417842 -0.008460128 2 6 0.069030327 -0.012926188 0.046292682 3 6 0.005479079 0.023405180 0.012665354 4 6 -0.014064899 0.032617361 -0.005572119 5 6 -0.037574546 0.014079280 -0.038533250 6 6 -0.021331787 -0.016543061 -0.021320408 7 1 -0.005397876 -0.006855151 -0.011774287 8 1 0.017073811 -0.002900780 0.008967076 9 1 -0.009202685 0.002622929 -0.014870061 10 1 0.004312534 -0.000909342 0.012228066 11 1 0.009604683 -0.010701385 0.002947307 12 1 -0.008025852 -0.001755413 0.006060446 13 1 -0.017719365 0.008632897 -0.011810618 14 1 -0.012141016 0.004501852 -0.006863070 15 1 0.013291948 -0.003308735 0.012614538 16 1 0.015569904 -0.002541604 0.017428472 ------------------------------------------------------------------- Cartesian Forces: Max 0.069030327 RMS 0.018998690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043688346 RMS 0.014011930 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.20554 0.00672 0.01764 0.01853 0.02052 Eigenvalues --- 0.02992 0.03584 0.04340 0.05217 0.05304 Eigenvalues --- 0.05471 0.06107 0.06207 0.07088 0.07228 Eigenvalues --- 0.07643 0.07697 0.08093 0.08474 0.08613 Eigenvalues --- 0.08832 0.10157 0.12159 0.15644 0.15959 Eigenvalues --- 0.17657 0.17950 0.31323 0.34398 0.34432 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.37880 0.38511 0.39181 Eigenvalues --- 0.41477 0.483521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61090 -0.51262 -0.19400 -0.19041 0.17732 R13 D39 D3 D4 A10 1 0.17372 -0.17272 0.15691 0.14115 -0.13179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05567 0.17732 -0.01539 -0.20554 2 R2 -0.45234 -0.51262 0.00023 0.00672 3 R3 0.00333 0.00343 0.00386 0.01764 4 R4 0.00221 0.00148 0.00409 0.01853 5 R5 -0.06327 -0.19400 -0.00240 0.02052 6 R6 -0.00269 -0.01268 -0.02977 0.02992 7 R7 0.65656 0.61090 0.01890 0.03584 8 R8 -0.00556 0.00083 0.00098 0.04340 9 R9 -0.00422 0.00239 0.01850 0.05217 10 R10 -0.06371 -0.19041 -0.01154 0.05304 11 R11 -0.00414 0.00100 -0.00081 0.05471 12 R12 -0.00551 -0.00023 -0.00320 0.06107 13 R13 0.06136 0.17372 0.01339 0.06207 14 R14 -0.00211 -0.01218 -0.00093 0.07088 15 R15 0.00237 0.00100 0.00258 0.07228 16 R16 0.00336 0.00595 -0.01217 0.07643 17 A1 0.11932 0.12223 0.00248 0.07697 18 A2 -0.01648 -0.00911 0.01448 0.08093 19 A3 -0.01139 -0.02564 0.00552 0.08474 20 A4 0.03948 0.00456 0.02467 0.08613 21 A5 -0.01174 -0.00285 -0.00014 0.08832 22 A6 -0.01510 -0.00184 0.00027 0.10157 23 A7 0.00255 0.04533 -0.00287 0.12159 24 A8 -0.01195 -0.01774 0.00487 0.15644 25 A9 0.00907 -0.02669 0.00575 0.15959 26 A10 -0.11764 -0.13179 -0.04723 0.17657 27 A11 0.04667 0.03394 0.01466 0.17950 28 A12 0.03254 0.04354 0.01627 0.31323 29 A13 -0.03727 0.01639 -0.02571 0.34398 30 A14 -0.00037 0.00349 0.00121 0.34432 31 A15 0.03323 0.00516 0.00000 0.34437 32 A16 -0.12435 -0.11082 0.00017 0.34437 33 A17 0.00838 0.00109 -0.00153 0.34440 34 A18 -0.05666 0.00898 -0.00010 0.34441 35 A19 0.04677 0.02912 -0.00005 0.34441 36 A20 0.05820 0.04111 -0.00036 0.34441 37 A21 0.03296 0.00991 -0.00048 0.34598 38 A22 -0.00230 0.06285 -0.00725 0.37880 39 A23 0.00568 -0.03003 0.01376 0.38511 40 A24 0.01269 -0.02272 0.00750 0.39181 41 A25 0.06345 0.07497 0.00306 0.41477 42 A26 0.00137 0.02487 -0.10165 0.48352 43 A27 0.06045 0.03772 0.000001000.00000 44 A28 -0.01110 -0.03141 0.000001000.00000 45 A29 -0.03327 -0.02918 0.000001000.00000 46 A30 -0.02234 -0.01247 0.000001000.00000 47 D1 0.04974 0.07705 0.000001000.00000 48 D2 0.05561 0.06129 0.000001000.00000 49 D3 0.16936 0.15691 0.000001000.00000 50 D4 0.17523 0.14115 0.000001000.00000 51 D5 -0.00410 0.01098 0.000001000.00000 52 D6 0.00178 -0.00478 0.000001000.00000 53 D7 0.00280 0.00374 0.000001000.00000 54 D8 -0.00852 0.00466 0.000001000.00000 55 D9 -0.00939 -0.00532 0.000001000.00000 56 D10 0.00819 -0.00054 0.000001000.00000 57 D11 -0.00313 0.00038 0.000001000.00000 58 D12 -0.00400 -0.00960 0.000001000.00000 59 D13 0.01404 0.00072 0.000001000.00000 60 D14 0.00271 0.00164 0.000001000.00000 61 D15 0.00185 -0.00834 0.000001000.00000 62 D16 0.07592 0.04860 0.000001000.00000 63 D17 0.18004 0.10059 0.000001000.00000 64 D18 0.01857 -0.01017 0.000001000.00000 65 D19 0.06936 0.06464 0.000001000.00000 66 D20 0.17348 0.11662 0.000001000.00000 67 D21 0.01201 0.00586 0.000001000.00000 68 D22 -0.00849 0.01026 0.000001000.00000 69 D23 -0.00989 -0.00566 0.000001000.00000 70 D24 -0.00320 0.01548 0.000001000.00000 71 D25 -0.00708 -0.00051 0.000001000.00000 72 D26 -0.00847 -0.01644 0.000001000.00000 73 D27 -0.00179 0.00471 0.000001000.00000 74 D28 0.00820 0.02063 0.000001000.00000 75 D29 0.00680 0.00470 0.000001000.00000 76 D30 0.01349 0.02585 0.000001000.00000 77 D31 0.03168 -0.00164 0.000001000.00000 78 D32 -0.05843 -0.05276 0.000001000.00000 79 D33 0.07795 0.04874 0.000001000.00000 80 D34 -0.01216 -0.00238 0.000001000.00000 81 D35 -0.09176 -0.04550 0.000001000.00000 82 D36 -0.18187 -0.09662 0.000001000.00000 83 D37 -0.11586 -0.08771 0.000001000.00000 84 D38 -0.08081 -0.02390 0.000001000.00000 85 D39 -0.21979 -0.17272 0.000001000.00000 86 D40 -0.02678 -0.03759 0.000001000.00000 87 D41 0.00828 0.02622 0.000001000.00000 88 D42 -0.13070 -0.12260 0.000001000.00000 RFO step: Lambda0=1.145832564D-03 Lambda=-5.97057927D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.06798531 RMS(Int)= 0.00386895 Iteration 2 RMS(Cart)= 0.00385059 RMS(Int)= 0.00166579 Iteration 3 RMS(Cart)= 0.00001699 RMS(Int)= 0.00166573 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00166573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62250 -0.04369 0.00000 -0.03784 -0.03747 2.58504 R2 4.52611 0.03713 0.00000 -0.03139 -0.03110 4.49501 R3 2.05467 -0.01168 0.00000 -0.02572 -0.02572 2.02896 R4 2.05554 -0.01018 0.00000 -0.02142 -0.02142 2.03412 R5 2.66982 -0.03818 0.00000 -0.08452 -0.08386 2.58596 R6 2.04033 -0.00974 0.00000 0.00230 0.00230 2.04263 R7 4.62741 0.01749 0.00000 0.05379 0.05349 4.68090 R8 2.05821 -0.01023 0.00000 -0.02344 -0.02344 2.03477 R9 2.05911 -0.00807 0.00000 -0.01723 -0.01723 2.04188 R10 2.66373 -0.03071 0.00000 -0.06440 -0.06505 2.59868 R11 2.05977 -0.00758 0.00000 -0.01666 -0.01666 2.04311 R12 2.05865 -0.00944 0.00000 -0.02131 -0.02131 2.03734 R13 2.61728 -0.02862 0.00000 -0.02095 -0.02130 2.59598 R14 2.04525 -0.00815 0.00000 -0.00027 -0.00027 2.04499 R15 2.05695 -0.00887 0.00000 -0.01897 -0.01897 2.03798 R16 2.05493 -0.01104 0.00000 -0.02347 -0.02347 2.03146 A1 1.44163 0.01710 0.00000 0.08639 0.09014 1.53177 A2 2.12259 -0.00075 0.00000 -0.00966 -0.00981 2.11278 A3 2.09406 -0.00293 0.00000 -0.00328 -0.00305 2.09101 A4 1.73276 0.00219 0.00000 -0.02051 -0.02248 1.71028 A5 1.79616 -0.01868 0.00000 -0.04587 -0.04668 1.74948 A6 2.03004 0.00328 0.00000 0.00651 0.00585 2.03589 A7 2.21175 0.00192 0.00000 -0.04836 -0.05054 2.16121 A8 2.03614 -0.00195 0.00000 0.02415 0.02302 2.05917 A9 2.03354 -0.00079 0.00000 0.01880 0.01782 2.05136 A10 1.50170 0.01413 0.00000 0.02849 0.03286 1.53456 A11 2.08203 -0.00181 0.00000 0.00899 0.00797 2.09000 A12 2.04112 -0.00240 0.00000 0.02316 0.02202 2.06314 A13 1.91452 -0.00072 0.00000 -0.06086 -0.06330 1.85122 A14 1.97357 -0.02399 0.00000 -0.09203 -0.09374 1.87983 A15 1.91184 0.01073 0.00000 0.05539 0.05035 1.96220 A16 1.52498 0.01672 0.00000 0.04948 0.05257 1.57755 A17 1.95624 -0.02466 0.00000 -0.10092 -0.10317 1.85307 A18 1.98124 -0.00482 0.00000 -0.08537 -0.08806 1.89318 A19 2.02168 0.00059 0.00000 0.02790 0.02835 2.05003 A20 2.05680 -0.00374 0.00000 0.02023 0.02012 2.07692 A21 1.89904 0.01228 0.00000 0.06052 0.05206 1.95110 A22 2.22437 -0.00882 0.00000 -0.06814 -0.06808 2.15629 A23 2.02216 0.00115 0.00000 0.02400 0.02313 2.04529 A24 2.01635 0.00530 0.00000 0.03271 0.03176 2.04811 A25 1.62153 0.00683 0.00000 0.02794 0.03049 1.65202 A26 1.85086 -0.02154 0.00000 -0.07107 -0.07174 1.77913 A27 1.71587 0.00614 0.00000 -0.00979 -0.01106 1.70481 A28 2.04943 0.00474 0.00000 0.02211 0.02237 2.07180 A29 2.10243 -0.00312 0.00000 -0.00397 -0.00473 2.09770 A30 2.00551 0.00247 0.00000 0.00852 0.00735 2.01286 D1 1.75353 -0.02884 0.00000 -0.11519 -0.11344 1.64009 D2 -1.32180 -0.01323 0.00000 -0.01438 -0.01338 -1.33518 D3 -2.84763 -0.01587 0.00000 -0.08645 -0.08531 -2.93295 D4 0.36023 -0.00026 0.00000 0.01435 0.01474 0.37497 D5 -0.00355 -0.01695 0.00000 -0.11089 -0.11080 -0.11436 D6 -3.07888 -0.00134 0.00000 -0.01009 -0.01075 -3.08962 D7 0.00611 0.00243 0.00000 0.00176 0.00270 0.00881 D8 -2.08191 -0.00028 0.00000 -0.01603 -0.01498 -2.09688 D9 2.12423 0.00154 0.00000 0.00190 0.00230 2.12653 D10 -2.10500 0.00139 0.00000 0.00074 0.00106 -2.10394 D11 2.09017 -0.00133 0.00000 -0.01705 -0.01662 2.07355 D12 0.01312 0.00049 0.00000 0.00087 0.00066 0.01378 D13 2.08579 0.00306 0.00000 0.01577 0.01562 2.10141 D14 -0.00223 0.00035 0.00000 -0.00202 -0.00206 -0.00429 D15 -2.07928 0.00217 0.00000 0.01591 0.01522 -2.06406 D16 -1.78739 0.03001 0.00000 0.14069 0.13980 -1.64759 D17 2.56903 0.02300 0.00000 0.19342 0.19290 2.76193 D18 0.20103 0.00993 0.00000 0.05498 0.05416 0.25519 D19 1.28802 0.01439 0.00000 0.04020 0.04035 1.32837 D20 -0.63875 0.00737 0.00000 0.09293 0.09345 -0.54530 D21 -3.00675 -0.00570 0.00000 -0.04551 -0.04529 -3.05204 D22 -0.00192 -0.00210 0.00000 0.00604 0.00585 0.00393 D23 2.03805 0.00195 0.00000 0.04224 0.03969 2.07774 D24 -2.08480 -0.00496 0.00000 -0.02339 -0.02120 -2.10600 D25 2.08800 0.00113 0.00000 0.01867 0.01756 2.10556 D26 -2.15521 0.00518 0.00000 0.05487 0.05140 -2.10381 D27 0.00512 -0.00172 0.00000 -0.01075 -0.00949 -0.00437 D28 -2.05555 -0.00227 0.00000 -0.01866 -0.01763 -2.07317 D29 -0.01557 0.00178 0.00000 0.01753 0.01621 0.00064 D30 2.14476 -0.00513 0.00000 -0.04809 -0.04468 2.10008 D31 1.53971 -0.02382 0.00000 -0.07707 -0.07637 1.46334 D32 -1.37544 -0.01164 0.00000 -0.01984 -0.01980 -1.39524 D33 -0.43819 -0.00473 0.00000 0.00666 0.00773 -0.43046 D34 2.92984 0.00746 0.00000 0.06388 0.06430 2.99415 D35 -2.73092 -0.02070 0.00000 -0.14324 -0.14342 -2.87434 D36 0.63711 -0.00851 0.00000 -0.08601 -0.08685 0.55026 D37 -1.59173 0.02801 0.00000 0.08320 0.08253 -1.50920 D38 0.32403 0.00823 0.00000 0.02255 0.02257 0.34660 D39 2.92155 0.01718 0.00000 0.07830 0.07778 2.99933 D40 1.32407 0.01541 0.00000 0.02522 0.02489 1.34896 D41 -3.04336 -0.00438 0.00000 -0.03542 -0.03507 -3.07842 D42 -0.44584 0.00457 0.00000 0.02033 0.02015 -0.42569 Item Value Threshold Converged? Maximum Force 0.043688 0.000450 NO RMS Force 0.014012 0.000300 NO Maximum Displacement 0.224766 0.001800 NO RMS Displacement 0.069287 0.001200 NO Predicted change in Energy=-3.612948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040281 2.369496 1.462618 2 6 0 0.493660 1.127603 1.636318 3 6 0 0.892226 0.016274 0.944443 4 6 0 -0.932455 0.475336 -0.666599 5 6 0 -1.299996 1.588355 0.052553 6 6 0 -0.703096 2.817105 -0.092465 7 1 0 0.834047 3.166696 2.151620 8 1 0 -0.398083 1.046160 2.241737 9 1 0 -1.899408 1.428388 0.939225 10 1 0 -0.149701 3.020819 -0.995410 11 1 0 -1.115628 3.679821 0.398629 12 1 0 1.900023 2.491462 0.826519 13 1 0 0.695141 -0.962816 1.346866 14 1 0 1.826661 0.059199 0.403604 15 1 0 -0.455898 0.635239 -1.623804 16 1 0 -1.593371 -0.376218 -0.685878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367942 0.000000 3 C 2.414142 1.368429 0.000000 4 C 3.465991 2.786159 2.477026 0.000000 5 C 2.841718 2.436762 2.841258 1.375164 0.000000 6 C 2.378655 2.697282 3.385984 2.422007 1.373734 7 H 1.073677 2.130563 3.374288 4.278587 3.383989 8 H 2.104076 1.080912 2.099651 3.011613 2.428982 9 H 3.130718 2.510615 3.128469 2.102850 1.082161 10 H 2.807522 3.305173 3.725041 2.683338 2.115031 11 H 2.738059 3.261211 4.213190 3.381861 2.127907 12 H 1.076408 2.119845 2.675093 3.783794 3.413905 13 H 3.352137 2.119959 1.076756 2.961653 3.487734 14 H 2.660335 2.106647 1.080518 2.988515 3.498219 15 H 3.843463 3.431105 2.965881 1.081165 2.105019 16 H 4.369337 3.465512 2.998364 1.078112 2.119173 6 7 8 9 10 6 C 0.000000 7 H 2.742433 0.000000 8 H 2.945807 2.454168 0.000000 9 H 2.103350 3.458814 2.024010 0.000000 10 H 1.078450 3.300429 3.800012 3.056161 0.000000 11 H 1.075004 2.671611 3.293644 2.444484 1.819517 12 H 2.779713 1.829791 3.061541 3.946962 2.793029 13 H 4.279549 4.209488 2.455995 3.551860 4.697803 14 H 3.775156 3.700997 3.049969 4.005641 3.825498 15 H 2.677060 4.725046 3.887751 3.046625 2.485886 16 H 3.367795 5.147426 3.467392 2.447697 3.704032 11 12 13 14 15 11 H 0.000000 12 H 3.269470 0.000000 13 H 5.072683 3.695205 0.000000 14 H 4.665404 2.469847 1.792930 0.000000 15 H 3.714156 3.872985 3.564204 3.106812 0.000000 16 H 4.225617 4.765998 3.116638 3.615685 1.787902 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 -1.336088 -1.096201 -0.180402 2 6 0 -1.171573 0.103199 0.456497 3 6 0 -1.126678 1.308825 -0.189295 4 6 0 1.341786 1.104077 -0.209800 5 6 0 1.255974 -0.107430 0.435152 6 6 0 1.033749 -1.298260 -0.212679 7 1 0 -1.554690 -1.990908 0.371410 8 1 0 -0.915137 0.088897 1.506453 9 1 0 1.101162 -0.087607 1.505999 10 1 0 1.238069 -1.358809 -1.269866 11 1 0 1.106030 -2.227116 0.323637 12 1 0 -1.544287 -1.117192 -1.236274 13 1 0 -1.346192 2.213369 0.352016 14 1 0 -1.461461 1.351181 -1.215767 15 1 0 1.634589 1.095172 -1.250523 16 1 0 1.758899 1.947755 0.316080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143348 3.5118059 2.2972793 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3161801215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996385 0.002709 0.000833 -0.084911 Ang= 9.75 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=4724198. 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) = -231.556330428 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 -0.014643770 0.003067145 -0.013246963 2 6 0.031561024 -0.010611686 0.029513921 3 6 0.006107934 -0.001601909 0.004283305 4 6 -0.012529541 0.009033571 -0.010048414 5 6 -0.018020526 0.003664797 -0.017627118 6 6 -0.001477622 0.000968789 0.000270392 7 1 -0.003577852 0.000471319 -0.003760126 8 1 0.012197467 -0.001058892 0.005900376 9 1 -0.005689665 0.003327194 -0.010657030 10 1 0.003487522 -0.000577399 0.005149353 11 1 0.003986107 -0.002004772 0.003302242 12 1 -0.000935600 0.000013667 0.002272089 13 1 -0.013507157 0.001038551 -0.009157942 14 1 -0.006918850 0.002089934 -0.006047679 15 1 0.009916978 -0.002600482 0.007848365 16 1 0.010043552 -0.005219829 0.012005228 ------------------------------------------------------------------- Cartesian Forces: Max 0.031561024 RMS 0.009862470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019487831 RMS 0.006919010 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20497 0.00628 0.01267 0.01759 0.01964 Eigenvalues --- 0.02509 0.03700 0.04616 0.05132 0.05555 Eigenvalues --- 0.05938 0.06080 0.06548 0.07127 0.07253 Eigenvalues --- 0.07543 0.07722 0.07802 0.08076 0.08566 Eigenvalues --- 0.08922 0.09811 0.12640 0.15329 0.15784 Eigenvalues --- 0.17139 0.17924 0.30875 0.34408 0.34434 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34495 0.34598 0.37762 0.38652 0.39228 Eigenvalues --- 0.41262 0.481081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60851 -0.51385 -0.18882 -0.18870 0.18208 R13 D39 D3 D4 A10 1 0.17512 -0.17088 0.15668 0.14122 -0.13054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05480 0.18208 -0.00105 -0.20497 2 R2 -0.45187 -0.51385 -0.00059 0.00628 3 R3 0.00138 0.00441 0.03652 0.01267 4 R4 0.00062 0.00193 -0.00110 0.01759 5 R5 -0.06681 -0.18882 0.00674 0.01964 6 R6 -0.00177 -0.01442 0.02294 0.02509 7 R7 0.64456 0.60851 0.00423 0.03700 8 R8 -0.00722 0.00138 0.00109 0.04616 9 R9 -0.00540 0.00219 -0.01650 0.05132 10 R10 -0.06903 -0.18870 0.00215 0.05555 11 R11 -0.00530 0.00070 0.00079 0.05938 12 R12 -0.00700 0.00005 -0.00630 0.06080 13 R13 0.05754 0.17512 0.00474 0.06548 14 R14 -0.00157 -0.01385 0.00229 0.07127 15 R15 0.00095 0.00102 -0.00401 0.07253 16 R16 0.00159 0.00672 0.00539 0.07543 17 A1 0.12711 0.12150 -0.00159 0.07722 18 A2 -0.02130 -0.01047 0.00762 0.07802 19 A3 -0.01252 -0.02657 -0.00224 0.08076 20 A4 0.03625 0.00633 0.00467 0.08566 21 A5 -0.00970 -0.00390 0.00221 0.08922 22 A6 -0.01509 -0.00269 0.00022 0.09811 23 A7 -0.00369 0.04951 -0.00272 0.12640 24 A8 -0.00917 -0.02032 0.00489 0.15329 25 A9 0.01110 -0.02664 0.00184 0.15784 26 A10 -0.11345 -0.13054 -0.01971 0.17139 27 A11 0.04173 0.02913 0.00768 0.17924 28 A12 0.02590 0.03518 0.01602 0.30875 29 A13 -0.04272 0.02102 -0.00504 0.34408 30 A14 -0.00963 -0.00022 0.00061 0.34434 31 A15 0.03269 0.00356 -0.00006 0.34437 32 A16 -0.12344 -0.11250 -0.00019 0.34437 33 A17 -0.00176 -0.00217 0.00010 0.34441 34 A18 -0.06029 0.01543 0.00002 0.34441 35 A19 0.04184 0.02214 -0.00005 0.34441 36 A20 0.05315 0.03625 -0.00420 0.34495 37 A21 0.02917 0.00828 -0.00009 0.34598 38 A22 -0.00681 0.06586 -0.01855 0.37762 39 A23 0.01051 -0.02878 0.00503 0.38652 40 A24 0.01536 -0.02417 -0.00080 0.39228 41 A25 0.05932 0.06856 0.00703 0.41262 42 A26 0.00028 0.02440 -0.02451 0.48108 43 A27 0.05968 0.04222 0.000001000.00000 44 A28 -0.00532 -0.02795 0.000001000.00000 45 A29 -0.03282 -0.02715 0.000001000.00000 46 A30 -0.01880 -0.00929 0.000001000.00000 47 D1 0.04795 0.07655 0.000001000.00000 48 D2 0.05959 0.06109 0.000001000.00000 49 D3 0.16593 0.15668 0.000001000.00000 50 D4 0.17757 0.14122 0.000001000.00000 51 D5 -0.01317 0.01291 0.000001000.00000 52 D6 -0.00152 -0.00255 0.000001000.00000 53 D7 0.00401 0.00334 0.000001000.00000 54 D8 -0.00793 0.00703 0.000001000.00000 55 D9 -0.00672 -0.00277 0.000001000.00000 56 D10 0.00628 -0.00338 0.000001000.00000 57 D11 -0.00566 0.00032 0.000001000.00000 58 D12 -0.00445 -0.00948 0.000001000.00000 59 D13 0.01432 -0.00135 0.000001000.00000 60 D14 0.00239 0.00235 0.000001000.00000 61 D15 0.00360 -0.00745 0.000001000.00000 62 D16 0.08652 0.05534 0.000001000.00000 63 D17 0.19687 0.10354 0.000001000.00000 64 D18 0.01635 -0.01219 0.000001000.00000 65 D19 0.07315 0.07125 0.000001000.00000 66 D20 0.18349 0.11945 0.000001000.00000 67 D21 0.00297 0.00372 0.000001000.00000 68 D22 -0.00853 0.01027 0.000001000.00000 69 D23 -0.00602 -0.00440 0.000001000.00000 70 D24 -0.00457 0.01236 0.000001000.00000 71 D25 -0.00569 0.00267 0.000001000.00000 72 D26 -0.00318 -0.01201 0.000001000.00000 73 D27 -0.00173 0.00475 0.000001000.00000 74 D28 0.00450 0.01809 0.000001000.00000 75 D29 0.00701 0.00342 0.000001000.00000 76 D30 0.00846 0.02017 0.000001000.00000 77 D31 0.02093 -0.01139 0.000001000.00000 78 D32 -0.06045 -0.05983 0.000001000.00000 79 D33 0.08329 0.04898 0.000001000.00000 80 D34 0.00191 0.00054 0.000001000.00000 81 D35 -0.11121 -0.05254 0.000001000.00000 82 D36 -0.19259 -0.10098 0.000001000.00000 83 D37 -0.11301 -0.08492 0.000001000.00000 84 D38 -0.07872 -0.02256 0.000001000.00000 85 D39 -0.21269 -0.17088 0.000001000.00000 86 D40 -0.03224 -0.03707 0.000001000.00000 87 D41 0.00205 0.02529 0.000001000.00000 88 D42 -0.13192 -0.12303 0.000001000.00000 RFO step: Lambda0=5.387833203D-06 Lambda=-4.27714270D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.07637469 RMS(Int)= 0.00411662 Iteration 2 RMS(Cart)= 0.00426894 RMS(Int)= 0.00192648 Iteration 3 RMS(Cart)= 0.00001659 RMS(Int)= 0.00192643 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00192643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58504 -0.00169 0.00000 0.03150 0.03207 2.61711 R2 4.49501 0.00875 0.00000 -0.10267 -0.10260 4.39241 R3 2.02896 -0.00138 0.00000 -0.00003 -0.00003 2.02893 R4 2.03412 -0.00209 0.00000 -0.00298 -0.00298 2.03114 R5 2.58596 -0.00155 0.00000 0.01494 0.01524 2.60120 R6 2.04263 -0.00668 0.00000 -0.00572 -0.00572 2.03691 R7 4.68090 0.00640 0.00000 -0.08610 -0.08618 4.59472 R8 2.03477 -0.00189 0.00000 -0.00343 -0.00343 2.03135 R9 2.04188 -0.00287 0.00000 -0.00773 -0.00773 2.03415 R10 2.59868 -0.00265 0.00000 0.00735 0.00704 2.60573 R11 2.04311 -0.00296 0.00000 -0.00862 -0.00862 2.03449 R12 2.03734 -0.00225 0.00000 -0.00498 -0.00498 2.03235 R13 2.59598 -0.00025 0.00000 0.01772 0.01717 2.61315 R14 2.04499 -0.00607 0.00000 -0.00823 -0.00823 2.03676 R15 2.03798 -0.00263 0.00000 -0.00619 -0.00619 2.03178 R16 2.03146 -0.00163 0.00000 -0.00102 -0.00102 2.03044 A1 1.53177 0.01148 0.00000 0.08453 0.08613 1.61789 A2 2.11278 -0.00019 0.00000 0.00145 0.00132 2.11410 A3 2.09101 -0.00141 0.00000 -0.00479 -0.00409 2.08692 A4 1.71028 0.00112 0.00000 -0.01685 -0.01781 1.69247 A5 1.74948 -0.01153 0.00000 -0.05275 -0.05361 1.69587 A6 2.03589 0.00115 0.00000 -0.00176 -0.00264 2.03325 A7 2.16121 0.00492 0.00000 -0.01348 -0.01559 2.14562 A8 2.05917 -0.00423 0.00000 -0.00448 -0.00466 2.05451 A9 2.05136 -0.00200 0.00000 0.00687 0.00642 2.05778 A10 1.53456 0.00777 0.00000 0.05098 0.05250 1.58706 A11 2.09000 0.00044 0.00000 0.02071 0.02104 2.11104 A12 2.06314 0.00006 0.00000 0.01972 0.01936 2.08250 A13 1.85122 -0.00208 0.00000 -0.06576 -0.06781 1.78341 A14 1.87983 -0.01633 0.00000 -0.11169 -0.11264 1.76719 A15 1.96220 0.00555 0.00000 0.03529 0.02726 1.98946 A16 1.57755 0.01084 0.00000 0.06400 0.06483 1.64238 A17 1.85307 -0.01698 0.00000 -0.11710 -0.11875 1.73432 A18 1.89318 -0.00567 0.00000 -0.08706 -0.08875 1.80444 A19 2.05003 0.00086 0.00000 0.01960 0.02086 2.07089 A20 2.07692 -0.00008 0.00000 0.03059 0.03062 2.10755 A21 1.95110 0.00658 0.00000 0.04142 0.03078 1.98187 A22 2.15629 0.00093 0.00000 -0.01662 -0.01568 2.14061 A23 2.04529 -0.00115 0.00000 0.01049 0.00965 2.05494 A24 2.04811 -0.00129 0.00000 -0.00253 -0.00325 2.04486 A25 1.65202 0.00626 0.00000 0.03699 0.03686 1.68887 A26 1.77913 -0.01365 0.00000 -0.07702 -0.07722 1.70191 A27 1.70481 0.00299 0.00000 -0.00598 -0.00622 1.69859 A28 2.07180 0.00156 0.00000 0.00547 0.00623 2.07803 A29 2.09770 -0.00089 0.00000 0.01100 0.01043 2.10813 A30 2.01286 0.00123 0.00000 0.00449 0.00321 2.01607 D1 1.64009 -0.01776 0.00000 -0.12401 -0.12398 1.51611 D2 -1.33518 -0.00812 0.00000 -0.04479 -0.04530 -1.38048 D3 -2.93295 -0.00954 0.00000 -0.09269 -0.09209 -3.02504 D4 0.37497 0.00010 0.00000 -0.01348 -0.01341 0.36156 D5 -0.11436 -0.01097 0.00000 -0.11143 -0.11151 -0.22586 D6 -3.08962 -0.00133 0.00000 -0.03222 -0.03282 -3.12245 D7 0.00881 0.00073 0.00000 -0.00663 -0.00576 0.00305 D8 -2.09688 0.00026 0.00000 -0.00629 -0.00494 -2.10182 D9 2.12653 0.00164 0.00000 0.01125 0.01172 2.13825 D10 -2.10394 -0.00073 0.00000 -0.01930 -0.01906 -2.12300 D11 2.07355 -0.00120 0.00000 -0.01896 -0.01823 2.05532 D12 0.01378 0.00018 0.00000 -0.00142 -0.00157 0.01221 D13 2.10141 0.00075 0.00000 0.00110 0.00052 2.10193 D14 -0.00429 0.00028 0.00000 0.00144 0.00135 -0.00294 D15 -2.06406 0.00167 0.00000 0.01898 0.01801 -2.04605 D16 -1.64759 0.01949 0.00000 0.14259 0.14204 -1.50555 D17 2.76193 0.01727 0.00000 0.18604 0.18619 2.94812 D18 0.25519 0.00512 0.00000 0.04597 0.04519 0.30038 D19 1.32837 0.00969 0.00000 0.06272 0.06223 1.39060 D20 -0.54530 0.00747 0.00000 0.10616 0.10638 -0.43892 D21 -3.05204 -0.00468 0.00000 -0.03390 -0.03462 -3.08665 D22 0.00393 -0.00034 0.00000 0.00913 0.00808 0.01201 D23 2.07774 0.00135 0.00000 0.03163 0.02759 2.10533 D24 -2.10600 -0.00334 0.00000 -0.03083 -0.02803 -2.13404 D25 2.10556 0.00229 0.00000 0.03843 0.03558 2.14114 D26 -2.10381 0.00398 0.00000 0.06093 0.05509 -2.04873 D27 -0.00437 -0.00071 0.00000 -0.00153 -0.00054 -0.00491 D28 -2.07317 -0.00087 0.00000 -0.01418 -0.01218 -2.08535 D29 0.00064 0.00082 0.00000 0.00832 0.00733 0.00797 D30 2.10008 -0.00387 0.00000 -0.05415 -0.04829 2.05179 D31 1.46334 -0.01403 0.00000 -0.08093 -0.08132 1.38202 D32 -1.39524 -0.00760 0.00000 -0.04504 -0.04519 -1.44044 D33 -0.43046 -0.00076 0.00000 0.01396 0.01456 -0.41589 D34 2.99415 0.00566 0.00000 0.04985 0.05069 3.04483 D35 -2.87434 -0.01418 0.00000 -0.13721 -0.13792 -3.01226 D36 0.55026 -0.00775 0.00000 -0.10132 -0.10180 0.44846 D37 -1.50920 0.01631 0.00000 0.09565 0.09592 -1.41327 D38 0.34660 0.00449 0.00000 0.02916 0.02919 0.37579 D39 2.99933 0.00914 0.00000 0.07784 0.07789 3.07723 D40 1.34896 0.00989 0.00000 0.06165 0.06195 1.41091 D41 -3.07842 -0.00192 0.00000 -0.00484 -0.00478 -3.08321 D42 -0.42569 0.00273 0.00000 0.04385 0.04392 -0.38177 Item Value Threshold Converged? Maximum Force 0.019488 0.000450 NO RMS Force 0.006919 0.000300 NO Maximum Displacement 0.234027 0.001800 NO RMS Displacement 0.076839 0.001200 NO Predicted change in Energy=-2.475041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003946 2.378990 1.436927 2 6 0 0.526922 1.104409 1.693586 3 6 0 0.873923 0.008815 0.935959 4 6 0 -0.915702 0.482371 -0.640366 5 6 0 -1.341199 1.610086 0.029374 6 6 0 -0.698595 2.829634 -0.079956 7 1 0 0.800562 3.193079 2.106738 8 1 0 -0.310734 1.008455 2.365125 9 1 0 -1.999738 1.474712 0.871793 10 1 0 -0.077175 3.017560 -0.936997 11 1 0 -1.089634 3.703063 0.408596 12 1 0 1.826746 2.510703 0.758017 13 1 0 0.632427 -0.986988 1.260856 14 1 0 1.737547 0.062867 0.295706 15 1 0 -0.332056 0.603779 -1.536856 16 1 0 -1.502834 -0.418620 -0.628528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384913 0.000000 3 C 2.426027 1.376494 0.000000 4 C 3.405490 2.813437 2.431422 0.000000 5 C 2.841149 2.552487 2.879710 1.378891 0.000000 6 C 2.324363 2.761114 3.385546 2.422981 1.382820 7 H 1.073663 2.146652 3.393471 4.223752 3.377639 8 H 2.113836 1.077886 2.108366 3.110583 2.622890 9 H 3.187353 2.682626 3.226593 2.108672 1.077808 10 H 2.685537 3.308330 3.669482 2.686690 2.124291 11 H 2.682110 3.319256 4.216769 3.391671 2.141880 12 H 1.074834 2.131313 2.683092 3.686547 3.373115 13 H 3.390994 2.138301 1.074943 2.858385 3.486623 14 H 2.684210 2.122379 1.076426 2.844635 3.455936 15 H 3.712097 3.379975 2.814815 1.076605 2.117569 16 H 4.286802 3.439730 2.877376 1.075476 2.138833 6 7 8 9 10 6 C 0.000000 7 H 2.676041 0.000000 8 H 3.073362 2.464614 0.000000 9 H 2.105852 3.509923 2.302211 0.000000 10 H 1.075174 3.172625 3.872346 3.057507 0.000000 11 H 1.074464 2.591642 3.419884 2.451202 1.818133 12 H 2.679789 1.826948 3.067306 3.965881 2.599017 13 H 4.258639 4.268108 2.467945 3.624863 4.622824 14 H 3.705525 3.735773 3.061386 4.036395 3.680079 15 H 2.685394 4.611190 3.922967 3.056350 2.500227 16 H 3.391001 5.082487 3.524145 2.466289 3.732960 11 12 13 14 15 11 H 0.000000 12 H 3.170030 0.000000 13 H 5.068375 3.730026 0.000000 14 H 4.610502 2.492707 1.804162 0.000000 15 H 3.736880 3.682829 3.359756 2.816758 0.000000 16 H 4.270203 4.646455 2.907258 3.403837 1.800301 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 -1.205645 -1.192074 -0.186800 2 6 0 -1.244401 0.027058 0.469093 3 6 0 -1.203860 1.233947 -0.191597 4 6 0 1.227152 1.190903 -0.203453 5 6 0 1.307404 -0.025131 0.441652 6 6 0 1.118292 -1.229621 -0.210752 7 1 0 -1.345378 -2.113681 0.345993 8 1 0 -1.076654 0.029009 1.533845 9 1 0 1.224750 -0.029351 1.516278 10 1 0 1.247209 -1.271753 -1.277337 11 1 0 1.245536 -2.161939 0.307963 12 1 0 -1.351285 -1.226658 -1.251159 13 1 0 -1.411927 2.153852 0.324139 14 1 0 -1.418535 1.265137 -1.245938 15 1 0 1.397851 1.223906 -1.265927 16 1 0 1.494776 2.100981 0.303285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4535204 3.5314072 2.2987279 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7780924230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999312 -0.000389 0.001598 -0.037063 Ang= -4.25 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=4724271. 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) = -231.579465296 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021507600 -0.003908906 -0.012322454 2 6 0.029353350 -0.006974702 0.007730181 3 6 -0.003463279 0.007862895 0.007112514 4 6 -0.008394987 0.010336525 -0.000764601 5 6 -0.004373741 -0.001971079 -0.017617613 6 6 0.005879352 -0.004198377 0.008739671 7 1 -0.001246123 -0.001216032 -0.001217826 8 1 0.007502438 -0.001246605 0.004389619 9 1 -0.004968856 0.001315060 -0.006237678 10 1 0.001482432 -0.000039821 0.001739497 11 1 0.000839466 -0.002058647 0.000985391 12 1 0.000508131 -0.000057554 0.002070976 13 1 -0.008728698 0.002246230 -0.004290708 14 1 -0.003752068 0.002096056 -0.003298867 15 1 0.005839841 -0.000830738 0.004545453 16 1 0.005030340 -0.001354305 0.008436447 ------------------------------------------------------------------- Cartesian Forces: Max 0.029353350 RMS 0.007650449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013460631 RMS 0.004857284 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 --- -0.20417 0.00613 0.01659 0.01719 0.01987 Eigenvalues --- 0.02587 0.03849 0.04862 0.05418 0.05794 Eigenvalues --- 0.05955 0.06219 0.06677 0.07165 0.07436 Eigenvalues --- 0.07621 0.07717 0.07847 0.07914 0.08829 Eigenvalues --- 0.09062 0.09489 0.13301 0.15172 0.15527 Eigenvalues --- 0.16993 0.18201 0.30876 0.34415 0.34435 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34443 Eigenvalues --- 0.34493 0.34599 0.38012 0.38760 0.39320 Eigenvalues --- 0.41248 0.486361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60407 -0.52616 -0.18812 -0.18670 0.18478 R13 D39 D3 D4 D20 1 0.17515 -0.16272 0.14877 0.13903 0.12674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05948 0.18478 0.00512 -0.20417 2 R2 -0.46050 -0.52616 0.00003 0.00613 3 R3 0.00186 0.00455 -0.02165 0.01659 4 R4 0.00083 0.00192 0.00803 0.01719 5 R5 -0.06293 -0.18670 0.00669 0.01987 6 R6 -0.00189 -0.01437 -0.01866 0.02587 7 R7 0.63373 0.60407 -0.00167 0.03849 8 R8 -0.00699 0.00133 0.00033 0.04862 9 R9 -0.00559 0.00190 -0.00834 0.05418 10 R10 -0.06788 -0.18812 0.01020 0.05794 11 R11 -0.00557 0.00035 -0.00647 0.05955 12 R12 -0.00692 -0.00008 -0.00282 0.06219 13 R13 0.05768 0.17515 0.00331 0.06677 14 R14 -0.00190 -0.01400 0.00094 0.07165 15 R15 0.00088 0.00082 0.00157 0.07436 16 R16 0.00197 0.00680 0.00192 0.07621 17 A1 0.13169 0.12134 -0.00188 0.07717 18 A2 -0.02488 -0.01198 0.00124 0.07847 19 A3 -0.01291 -0.02615 -0.00114 0.07914 20 A4 0.03552 0.00768 0.00168 0.08829 21 A5 -0.01100 -0.00590 -0.00091 0.09062 22 A6 -0.01512 -0.00379 -0.00022 0.09489 23 A7 -0.00597 0.04751 -0.00215 0.13301 24 A8 -0.00882 -0.01963 0.00215 0.15172 25 A9 0.01151 -0.02499 0.00119 0.15527 26 A10 -0.10688 -0.12506 -0.01074 0.16993 27 A11 0.03806 0.02535 0.00349 0.18201 28 A12 0.01672 0.02739 0.00562 0.30876 29 A13 -0.04794 0.01729 -0.00151 0.34415 30 A14 -0.01538 -0.00473 -0.00014 0.34435 31 A15 0.02636 0.00226 0.00000 0.34437 32 A16 -0.11905 -0.10833 0.00006 0.34438 33 A17 -0.00822 -0.00786 0.00006 0.34441 34 A18 -0.06308 0.01249 -0.00001 0.34441 35 A19 0.03348 0.01608 0.00034 0.34443 36 A20 0.04726 0.03266 -0.00210 0.34493 37 A21 0.01995 0.00668 0.00032 0.34599 38 A22 -0.00573 0.06345 -0.00314 0.38012 39 A23 0.01176 -0.02664 0.00394 0.38760 40 A24 0.01475 -0.02322 -0.00363 0.39320 41 A25 0.05661 0.06184 0.00410 0.41248 42 A26 -0.00228 0.02166 -0.02525 0.48636 43 A27 0.06097 0.04536 0.000001000.00000 44 A28 -0.00140 -0.02389 0.000001000.00000 45 A29 -0.03261 -0.02501 0.000001000.00000 46 A30 -0.01550 -0.00623 0.000001000.00000 47 D1 0.04264 0.06619 0.000001000.00000 48 D2 0.05669 0.05645 0.000001000.00000 49 D3 0.16248 0.14877 0.000001000.00000 50 D4 0.17654 0.13903 0.000001000.00000 51 D5 -0.01963 0.00598 0.000001000.00000 52 D6 -0.00557 -0.00376 0.000001000.00000 53 D7 0.00476 0.00249 0.000001000.00000 54 D8 -0.00595 0.00864 0.000001000.00000 55 D9 -0.00252 0.00079 0.000001000.00000 56 D10 0.00258 -0.00735 0.000001000.00000 57 D11 -0.00814 -0.00120 0.000001000.00000 58 D12 -0.00471 -0.00906 0.000001000.00000 59 D13 0.01303 -0.00383 0.000001000.00000 60 D14 0.00232 0.00232 0.000001000.00000 61 D15 0.00574 -0.00554 0.000001000.00000 62 D16 0.09146 0.06297 0.000001000.00000 63 D17 0.20808 0.11625 0.000001000.00000 64 D18 0.01407 -0.01107 0.000001000.00000 65 D19 0.07470 0.07345 0.000001000.00000 66 D20 0.19131 0.12674 0.000001000.00000 67 D21 -0.00270 -0.00058 0.000001000.00000 68 D22 -0.00939 0.01055 0.000001000.00000 69 D23 -0.00399 0.00060 0.000001000.00000 70 D24 -0.00485 0.00884 0.000001000.00000 71 D25 -0.00569 0.00634 0.000001000.00000 72 D26 -0.00029 -0.00361 0.000001000.00000 73 D27 -0.00115 0.00463 0.000001000.00000 74 D28 0.00109 0.01298 0.000001000.00000 75 D29 0.00650 0.00303 0.000001000.00000 76 D30 0.00564 0.01127 0.000001000.00000 77 D31 0.01650 -0.01798 0.000001000.00000 78 D32 -0.06167 -0.06222 0.000001000.00000 79 D33 0.08806 0.05045 0.000001000.00000 80 D34 0.00989 0.00620 0.000001000.00000 81 D35 -0.12344 -0.06461 0.000001000.00000 82 D36 -0.20161 -0.10885 0.000001000.00000 83 D37 -0.10714 -0.07563 0.000001000.00000 84 D38 -0.07644 -0.01932 0.000001000.00000 85 D39 -0.20756 -0.16272 0.000001000.00000 86 D40 -0.02988 -0.03233 0.000001000.00000 87 D41 0.00083 0.02399 0.000001000.00000 88 D42 -0.13029 -0.11942 0.000001000.00000 RFO step: Lambda0=1.280828314D-04 Lambda=-2.55961170D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.06996103 RMS(Int)= 0.00286056 Iteration 2 RMS(Cart)= 0.00357007 RMS(Int)= 0.00101489 Iteration 3 RMS(Cart)= 0.00001020 RMS(Int)= 0.00101487 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61711 -0.00947 0.00000 -0.01376 -0.01339 2.60372 R2 4.39241 -0.00171 0.00000 -0.13114 -0.13118 4.26123 R3 2.02893 -0.00145 0.00000 -0.00282 -0.00282 2.02611 R4 2.03114 -0.00093 0.00000 -0.00141 -0.00141 2.02973 R5 2.60120 -0.01346 0.00000 -0.01962 -0.01937 2.58183 R6 2.03691 -0.00298 0.00000 -0.00160 -0.00160 2.03531 R7 4.59472 0.00108 0.00000 -0.15715 -0.15712 4.43761 R8 2.03135 -0.00142 0.00000 -0.00411 -0.00411 2.02724 R9 2.03415 -0.00094 0.00000 -0.00354 -0.00354 2.03061 R10 2.60573 -0.01174 0.00000 -0.01815 -0.01840 2.58732 R11 2.03449 -0.00071 0.00000 -0.00303 -0.00303 2.03146 R12 2.03235 -0.00152 0.00000 -0.00490 -0.00490 2.02746 R13 2.61315 -0.00376 0.00000 -0.00594 -0.00632 2.60683 R14 2.03676 -0.00200 0.00000 -0.00084 -0.00084 2.03593 R15 2.03178 -0.00054 0.00000 -0.00113 -0.00113 2.03065 R16 2.03044 -0.00153 0.00000 -0.00353 -0.00353 2.02691 A1 1.61789 0.00815 0.00000 0.07121 0.07235 1.69024 A2 2.11410 -0.00113 0.00000 -0.00869 -0.00973 2.10437 A3 2.08692 -0.00051 0.00000 -0.00312 -0.00284 2.08408 A4 1.69247 0.00178 0.00000 0.00690 0.00649 1.69896 A5 1.69587 -0.00745 0.00000 -0.04354 -0.04389 1.65198 A6 2.03325 0.00069 0.00000 -0.00048 -0.00065 2.03260 A7 2.14562 0.00128 0.00000 -0.02062 -0.02203 2.12359 A8 2.05451 -0.00147 0.00000 0.00171 0.00158 2.05608 A9 2.05778 -0.00104 0.00000 0.00559 0.00529 2.06307 A10 1.58706 0.00619 0.00000 0.06543 0.06653 1.65360 A11 2.11104 -0.00058 0.00000 -0.00230 -0.00167 2.10936 A12 2.08250 -0.00015 0.00000 0.00606 0.00704 2.08954 A13 1.78341 -0.00133 0.00000 -0.04096 -0.04205 1.74136 A14 1.76719 -0.01091 0.00000 -0.09619 -0.09663 1.67056 A15 1.98946 0.00331 0.00000 0.02772 0.02395 2.01341 A16 1.64238 0.00542 0.00000 0.05592 0.05624 1.69862 A17 1.73432 -0.01093 0.00000 -0.09705 -0.09754 1.63678 A18 1.80444 -0.00203 0.00000 -0.05324 -0.05367 1.75077 A19 2.07089 0.00122 0.00000 0.01116 0.01232 2.08321 A20 2.10755 -0.00086 0.00000 0.00467 0.00453 2.11208 A21 1.98187 0.00327 0.00000 0.03046 0.02552 2.00740 A22 2.14061 -0.00055 0.00000 -0.02012 -0.01934 2.12127 A23 2.05494 -0.00075 0.00000 0.00579 0.00514 2.06008 A24 2.04486 0.00020 0.00000 0.00572 0.00513 2.04998 A25 1.68887 0.00443 0.00000 0.03977 0.03970 1.72858 A26 1.70191 -0.00798 0.00000 -0.05962 -0.05969 1.64222 A27 1.69859 0.00268 0.00000 0.01036 0.01037 1.70896 A28 2.07803 0.00076 0.00000 0.00266 0.00356 2.08158 A29 2.10813 -0.00129 0.00000 -0.00290 -0.00369 2.10444 A30 2.01607 0.00077 0.00000 0.00320 0.00308 2.01915 D1 1.51611 -0.01192 0.00000 -0.12054 -0.12024 1.39586 D2 -1.38048 -0.00589 0.00000 -0.05797 -0.05804 -1.43852 D3 -3.02504 -0.00493 0.00000 -0.06951 -0.06925 -3.09429 D4 0.36156 0.00110 0.00000 -0.00694 -0.00705 0.35451 D5 -0.22586 -0.00797 0.00000 -0.11121 -0.11119 -0.33706 D6 -3.12245 -0.00194 0.00000 -0.04864 -0.04899 3.11174 D7 0.00305 0.00021 0.00000 -0.00564 -0.00485 -0.00180 D8 -2.10182 0.00016 0.00000 -0.00440 -0.00324 -2.10506 D9 2.13825 0.00048 0.00000 0.00270 0.00374 2.14199 D10 -2.12300 -0.00029 0.00000 -0.01004 -0.01052 -2.13351 D11 2.05532 -0.00034 0.00000 -0.00881 -0.00891 2.04641 D12 0.01221 -0.00002 0.00000 -0.00170 -0.00193 0.01028 D13 2.10193 0.00016 0.00000 -0.00205 -0.00243 2.09950 D14 -0.00294 0.00010 0.00000 -0.00082 -0.00082 -0.00376 D15 -2.04605 0.00042 0.00000 0.00629 0.00616 -2.03989 D16 -1.50555 0.01268 0.00000 0.12394 0.12331 -1.38224 D17 2.94812 0.01048 0.00000 0.13177 0.13143 3.07955 D18 0.30038 0.00363 0.00000 0.05162 0.05136 0.35174 D19 1.39060 0.00658 0.00000 0.06074 0.06036 1.45097 D20 -0.43892 0.00438 0.00000 0.06857 0.06848 -0.37044 D21 -3.08665 -0.00246 0.00000 -0.01158 -0.01159 -3.09824 D22 0.01201 -0.00049 0.00000 0.00400 0.00310 0.01511 D23 2.10533 0.00007 0.00000 0.01118 0.00866 2.11399 D24 -2.13404 -0.00088 0.00000 -0.00663 -0.00568 -2.13972 D25 2.14114 0.00034 0.00000 0.01263 0.01110 2.15224 D26 -2.04873 0.00090 0.00000 0.01981 0.01666 -2.03206 D27 -0.00491 -0.00005 0.00000 0.00200 0.00232 -0.00259 D28 -2.08535 -0.00035 0.00000 -0.00498 -0.00353 -2.08888 D29 0.00797 0.00021 0.00000 0.00221 0.00203 0.01000 D30 2.05179 -0.00075 0.00000 -0.01561 -0.01231 2.03948 D31 1.38202 -0.00999 0.00000 -0.08351 -0.08357 1.29845 D32 -1.44044 -0.00603 0.00000 -0.05361 -0.05363 -1.49406 D33 -0.41589 -0.00072 0.00000 -0.00575 -0.00558 -0.42147 D34 3.04483 0.00324 0.00000 0.02415 0.02436 3.06920 D35 -3.01226 -0.00913 0.00000 -0.10950 -0.10970 -3.12196 D36 0.44846 -0.00517 0.00000 -0.07961 -0.07976 0.36871 D37 -1.41327 0.01029 0.00000 0.09200 0.09214 -1.32113 D38 0.37579 0.00378 0.00000 0.04659 0.04673 0.42252 D39 3.07723 0.00460 0.00000 0.05504 0.05517 3.13240 D40 1.41091 0.00619 0.00000 0.06231 0.06240 1.47331 D41 -3.08321 -0.00032 0.00000 0.01690 0.01698 -3.06622 D42 -0.38177 0.00050 0.00000 0.02535 0.02543 -0.35634 Item Value Threshold Converged? Maximum Force 0.013461 0.000450 NO RMS Force 0.004857 0.000300 NO Maximum Displacement 0.212241 0.001800 NO RMS Displacement 0.070199 0.001200 NO Predicted change in Energy=-1.411673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966261 2.370972 1.408878 2 6 0 0.560731 1.093034 1.726411 3 6 0 0.838763 0.029710 0.914830 4 6 0 -0.887562 0.491556 -0.608627 5 6 0 -1.363178 1.620157 0.003438 6 6 0 -0.682650 2.818260 -0.062793 7 1 0 0.776293 3.185793 2.079348 8 1 0 -0.216387 0.981163 2.463696 9 1 0 -2.083568 1.501213 0.795654 10 1 0 -0.009106 2.995292 -0.881151 11 1 0 -1.073727 3.695032 0.415523 12 1 0 1.758521 2.511419 0.697359 13 1 0 0.566467 -0.967466 1.201759 14 1 0 1.636035 0.100835 0.197920 15 1 0 -0.219743 0.587484 -1.445554 16 1 0 -1.432743 -0.431538 -0.566716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377827 0.000000 3 C 2.396215 1.366243 0.000000 4 C 3.322528 2.812780 2.348280 0.000000 5 C 2.822281 2.635891 2.865083 1.369152 0.000000 6 C 2.254948 2.779146 3.323620 2.398640 1.379476 7 H 1.072171 2.133231 3.364649 4.153617 3.367188 8 H 2.107810 1.077041 2.101806 3.182665 2.788604 9 H 3.230168 2.832885 3.274071 2.102818 1.077365 10 H 2.566194 3.277604 3.569189 2.667330 2.122971 11 H 2.627059 3.340700 4.164314 3.368353 2.135112 12 H 1.074086 2.122608 2.655584 3.575920 3.319771 13 H 3.368664 2.126253 1.072769 2.742342 3.443152 14 H 2.658672 2.115897 1.074552 2.678007 3.367706 15 H 3.568644 3.305463 2.646311 1.075003 2.115050 16 H 4.184765 3.399513 2.750903 1.072885 2.130579 6 7 8 9 10 6 C 0.000000 7 H 2.617702 0.000000 8 H 3.158397 2.448168 0.000000 9 H 2.105734 3.558720 2.557182 0.000000 10 H 1.074575 3.068827 3.909947 3.057342 0.000000 11 H 1.072594 2.539726 3.506441 2.444815 1.817806 12 H 2.575130 1.824677 3.059721 3.973893 2.418746 13 H 4.182237 4.250147 2.450000 3.644446 4.513674 14 H 3.581713 3.714283 3.056171 4.019178 3.499824 15 H 2.665084 4.490906 3.929024 3.054793 2.482028 16 H 3.373094 4.996657 3.557898 2.452580 3.724081 11 12 13 14 15 11 H 0.000000 12 H 3.082531 0.000000 13 H 5.004727 3.711880 0.000000 14 H 4.506486 2.464825 1.814644 0.000000 15 H 3.721526 3.493871 3.169268 2.526212 0.000000 16 H 4.257026 4.521399 2.722419 3.207100 1.811666 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 -1.125542 -1.209751 -0.187149 2 6 0 -1.295924 -0.008197 0.465267 3 6 0 -1.196904 1.185396 -0.192115 4 6 0 1.151241 1.210032 -0.197328 5 6 0 1.339759 0.012826 0.439645 6 6 0 1.129236 -1.188496 -0.204918 7 1 0 -1.249720 -2.137040 0.336555 8 1 0 -1.222592 -0.005143 1.539804 9 1 0 1.334464 0.006107 1.516977 10 1 0 1.197863 -1.228774 -1.276543 11 1 0 1.289753 -2.117545 0.306512 12 1 0 -1.220726 -1.247500 -1.256343 13 1 0 -1.387584 2.110820 0.315885 14 1 0 -1.306624 1.215824 -1.260617 15 1 0 1.219297 1.253151 -1.269307 16 1 0 1.334671 2.139244 0.306656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5264795 3.6082255 2.3497183 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 227.5239679664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.000051 0.001727 -0.014930 Ang= 1.72 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=4724556. 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) = -231.592999125 A.U. after 13 cycles NFock= 13 Conv=0.85D-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 -0.017886912 0.007730733 -0.010709584 2 6 0.016049059 -0.006259589 0.004284978 3 6 -0.004894030 -0.001095158 0.002172866 4 6 -0.003173803 0.000534141 -0.000256535 5 6 -0.002863103 -0.003057175 -0.009930891 6 6 0.011277292 0.001660106 0.011907385 7 1 0.000795533 0.000327772 0.000081358 8 1 0.005720215 -0.001290629 0.003488787 9 1 -0.003729390 0.001029018 -0.005062146 10 1 -0.000699929 0.000588269 -0.000021046 11 1 -0.000400140 0.000100061 -0.000281603 12 1 0.001429294 0.000459816 0.002180884 13 1 -0.004009783 0.000360766 -0.002253044 14 1 -0.001489807 0.000488517 -0.001270700 15 1 0.002001303 -0.000593341 0.001955763 16 1 0.001874200 -0.000983308 0.003713527 ------------------------------------------------------------------- Cartesian Forces: Max 0.017886912 RMS 0.005372581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008226875 RMS 0.002867594 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20265 0.00598 0.01527 0.01642 0.02002 Eigenvalues --- 0.02591 0.03994 0.05069 0.05339 0.05874 Eigenvalues --- 0.05952 0.06257 0.06651 0.07076 0.07301 Eigenvalues --- 0.07812 0.07920 0.07974 0.08069 0.08833 Eigenvalues --- 0.09186 0.09554 0.14042 0.15021 0.15252 Eigenvalues --- 0.16989 0.18468 0.30918 0.34415 0.34435 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34496 0.34599 0.38184 0.38803 0.39290 Eigenvalues --- 0.41236 0.490401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.58851 -0.54530 -0.18959 -0.18793 0.18348 R13 D39 D3 D4 D20 1 0.17349 -0.15416 0.13906 0.13669 0.13419 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05978 0.18348 0.00834 -0.20265 2 R2 -0.46974 -0.54530 0.00003 0.00598 3 R3 0.00178 0.00434 -0.01666 0.01527 4 R4 0.00084 0.00190 0.00250 0.01642 5 R5 -0.06359 -0.18793 0.00327 0.02002 6 R6 -0.00191 -0.01429 -0.01007 0.02591 7 R7 0.62266 0.58851 -0.00056 0.03994 8 R8 -0.00716 0.00097 0.00031 0.05069 9 R9 -0.00573 0.00162 -0.00342 0.05339 10 R10 -0.06911 -0.18959 0.00160 0.05874 11 R11 -0.00567 0.00013 -0.00605 0.05952 12 R12 -0.00714 -0.00052 0.00047 0.06257 13 R13 0.05619 0.17349 0.00283 0.06651 14 R14 -0.00187 -0.01389 -0.00006 0.07076 15 R15 0.00091 0.00081 0.00102 0.07301 16 R16 0.00184 0.00652 0.00040 0.07812 17 A1 0.13775 0.12504 0.00013 0.07920 18 A2 -0.03135 -0.01612 0.00024 0.07974 19 A3 -0.01422 -0.02693 -0.00136 0.08069 20 A4 0.03621 0.01044 -0.00039 0.08833 21 A5 -0.01339 -0.00920 -0.00060 0.09186 22 A6 -0.01564 -0.00535 0.00015 0.09554 23 A7 -0.00946 0.04244 -0.00142 0.14042 24 A8 -0.00758 -0.01790 0.00055 0.15021 25 A9 0.01198 -0.02270 0.00059 0.15252 26 A10 -0.10171 -0.11820 -0.00400 0.16989 27 A11 0.03764 0.02377 0.00153 0.18468 28 A12 0.01026 0.02227 0.00790 0.30918 29 A13 -0.05186 0.01178 -0.00051 0.34415 30 A14 -0.02048 -0.01319 -0.00009 0.34435 31 A15 0.02210 0.00298 -0.00003 0.34437 32 A16 -0.11557 -0.10266 0.00011 0.34438 33 A17 -0.01398 -0.01723 -0.00009 0.34441 34 A18 -0.06477 0.00714 -0.00007 0.34441 35 A19 0.02760 0.01211 -0.00034 0.34444 36 A20 0.04255 0.02987 -0.00029 0.34496 37 A21 0.01346 0.00683 -0.00002 0.34599 38 A22 -0.00448 0.05982 -0.00907 0.38184 39 A23 0.01206 -0.02458 0.00227 0.38803 40 A24 0.01477 -0.02155 -0.00109 0.39290 41 A25 0.05741 0.05996 0.00414 0.41236 42 A26 -0.00498 0.01720 -0.00229 0.49040 43 A27 0.06268 0.04910 0.000001000.00000 44 A28 0.00078 -0.02203 0.000001000.00000 45 A29 -0.03560 -0.02604 0.000001000.00000 46 A30 -0.01358 -0.00491 0.000001000.00000 47 D1 0.03637 0.05167 0.000001000.00000 48 D2 0.05298 0.04929 0.000001000.00000 49 D3 0.15857 0.13906 0.000001000.00000 50 D4 0.17518 0.13669 0.000001000.00000 51 D5 -0.02633 -0.00570 0.000001000.00000 52 D6 -0.00972 -0.00808 0.000001000.00000 53 D7 0.00620 0.00241 0.000001000.00000 54 D8 -0.00363 0.01055 0.000001000.00000 55 D9 0.00179 0.00491 0.000001000.00000 56 D10 -0.00085 -0.01173 0.000001000.00000 57 D11 -0.01067 -0.00359 0.000001000.00000 58 D12 -0.00526 -0.00923 0.000001000.00000 59 D13 0.01187 -0.00620 0.000001000.00000 60 D14 0.00205 0.00194 0.000001000.00000 61 D15 0.00747 -0.00370 0.000001000.00000 62 D16 0.09755 0.07521 0.000001000.00000 63 D17 0.21512 0.13093 0.000001000.00000 64 D18 0.01528 -0.00619 0.000001000.00000 65 D19 0.07755 0.07846 0.000001000.00000 66 D20 0.19512 0.13419 0.000001000.00000 67 D21 -0.00472 -0.00294 0.000001000.00000 68 D22 -0.01122 0.01022 0.000001000.00000 69 D23 -0.00320 0.00379 0.000001000.00000 70 D24 -0.00323 0.00793 0.000001000.00000 71 D25 -0.00914 0.00693 0.000001000.00000 72 D26 -0.00112 0.00050 0.000001000.00000 73 D27 -0.00115 0.00464 0.000001000.00000 74 D28 -0.00167 0.00915 0.000001000.00000 75 D29 0.00635 0.00272 0.000001000.00000 76 D30 0.00632 0.00686 0.000001000.00000 77 D31 0.01025 -0.02827 0.000001000.00000 78 D32 -0.06546 -0.06788 0.000001000.00000 79 D33 0.08862 0.04962 0.000001000.00000 80 D34 0.01291 0.01001 0.000001000.00000 81 D35 -0.13164 -0.07865 0.000001000.00000 82 D36 -0.20735 -0.11826 0.000001000.00000 83 D37 -0.10177 -0.06417 0.000001000.00000 84 D38 -0.07317 -0.01390 0.000001000.00000 85 D39 -0.20338 -0.15416 0.000001000.00000 86 D40 -0.02697 -0.02548 0.000001000.00000 87 D41 0.00163 0.02479 0.000001000.00000 88 D42 -0.12858 -0.11547 0.000001000.00000 RFO step: Lambda0=3.427804807D-04 Lambda=-1.39872158D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.06474678 RMS(Int)= 0.00222668 Iteration 2 RMS(Cart)= 0.00312244 RMS(Int)= 0.00064675 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00064674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60372 0.00482 0.00000 0.01268 0.01282 2.61653 R2 4.26123 -0.00534 0.00000 -0.13807 -0.13798 4.12326 R3 2.02611 0.00016 0.00000 0.00097 0.00097 2.02708 R4 2.02973 -0.00033 0.00000 -0.00086 -0.00086 2.02887 R5 2.58183 -0.00082 0.00000 0.01750 0.01764 2.59947 R6 2.03531 -0.00161 0.00000 0.00045 0.00045 2.03576 R7 4.43761 0.00073 0.00000 -0.20106 -0.20115 4.23645 R8 2.02724 0.00008 0.00000 -0.00020 -0.00020 2.02704 R9 2.03061 -0.00023 0.00000 -0.00188 -0.00188 2.02873 R10 2.58732 -0.00145 0.00000 0.01087 0.01069 2.59802 R11 2.03146 -0.00033 0.00000 -0.00233 -0.00233 2.02913 R12 2.02746 0.00004 0.00000 -0.00058 -0.00058 2.02688 R13 2.60683 0.00545 0.00000 0.00906 0.00896 2.61580 R14 2.03593 -0.00134 0.00000 -0.00016 -0.00016 2.03576 R15 2.03065 -0.00033 0.00000 -0.00126 -0.00126 2.02940 R16 2.02691 0.00010 0.00000 0.00027 0.00027 2.02718 A1 1.69024 0.00422 0.00000 0.05736 0.05668 1.74693 A2 2.10437 -0.00047 0.00000 -0.00211 -0.00332 2.10105 A3 2.08408 -0.00026 0.00000 -0.00427 -0.00440 2.07969 A4 1.69896 0.00247 0.00000 0.02231 0.02214 1.72110 A5 1.65198 -0.00402 0.00000 -0.03105 -0.03071 1.62128 A6 2.03260 -0.00034 0.00000 -0.01259 -0.01266 2.01995 A7 2.12359 0.00382 0.00000 -0.00003 -0.00171 2.12188 A8 2.05608 -0.00216 0.00000 -0.00502 -0.00464 2.05144 A9 2.06307 -0.00243 0.00000 -0.00629 -0.00588 2.05719 A10 1.65360 0.00338 0.00000 0.07062 0.06996 1.72355 A11 2.10936 0.00007 0.00000 0.00144 0.00174 2.11110 A12 2.08954 -0.00001 0.00000 0.00020 0.00150 2.09104 A13 1.74136 0.00028 0.00000 -0.01924 -0.01943 1.72193 A14 1.67056 -0.00641 0.00000 -0.08039 -0.08032 1.59024 A15 2.01341 0.00093 0.00000 0.00820 0.00640 2.01980 A16 1.69862 0.00242 0.00000 0.05031 0.04921 1.74783 A17 1.63678 -0.00583 0.00000 -0.07129 -0.07120 1.56558 A18 1.75077 0.00018 0.00000 -0.02464 -0.02419 1.72658 A19 2.08321 0.00075 0.00000 0.00635 0.00757 2.09078 A20 2.11208 -0.00045 0.00000 0.00085 0.00075 2.11284 A21 2.00740 0.00097 0.00000 0.01039 0.00853 2.01592 A22 2.12127 0.00317 0.00000 -0.00027 0.00046 2.12173 A23 2.06008 -0.00213 0.00000 -0.00309 -0.00354 2.05654 A24 2.04998 -0.00147 0.00000 -0.00099 -0.00144 2.04854 A25 1.72858 0.00325 0.00000 0.03859 0.03763 1.76620 A26 1.64222 -0.00393 0.00000 -0.03834 -0.03814 1.60408 A27 1.70896 0.00214 0.00000 0.01828 0.01861 1.72756 A28 2.08158 -0.00003 0.00000 -0.00114 -0.00034 2.08124 A29 2.10444 -0.00073 0.00000 -0.00171 -0.00272 2.10172 A30 2.01915 0.00008 0.00000 -0.00589 -0.00582 2.01333 D1 1.39586 -0.00781 0.00000 -0.12309 -0.12315 1.27271 D2 -1.43852 -0.00450 0.00000 -0.08001 -0.08000 -1.51852 D3 -3.09429 -0.00232 0.00000 -0.06080 -0.06092 3.12797 D4 0.35451 0.00099 0.00000 -0.01772 -0.01777 0.33674 D5 -0.33706 -0.00556 0.00000 -0.11981 -0.11967 -0.45673 D6 3.11174 -0.00225 0.00000 -0.07673 -0.07652 3.03523 D7 -0.00180 0.00010 0.00000 -0.00153 -0.00063 -0.00243 D8 -2.10506 0.00045 0.00000 0.00151 0.00256 -2.10250 D9 2.14199 0.00080 0.00000 0.01213 0.01335 2.15535 D10 -2.13351 -0.00093 0.00000 -0.01737 -0.01791 -2.15142 D11 2.04641 -0.00058 0.00000 -0.01433 -0.01471 2.03169 D12 0.01028 -0.00023 0.00000 -0.00371 -0.00392 0.00636 D13 2.09950 -0.00022 0.00000 -0.00224 -0.00235 2.09715 D14 -0.00376 0.00013 0.00000 0.00080 0.00084 -0.00292 D15 -2.03989 0.00048 0.00000 0.01142 0.01163 -2.02826 D16 -1.38224 0.00823 0.00000 0.11682 0.11706 -1.26517 D17 3.07955 0.00572 0.00000 0.09430 0.09429 -3.10935 D18 0.35174 0.00276 0.00000 0.06501 0.06498 0.41672 D19 1.45097 0.00496 0.00000 0.07379 0.07399 1.52495 D20 -0.37044 0.00245 0.00000 0.05127 0.05121 -0.31923 D21 -3.09824 -0.00051 0.00000 0.02198 0.02190 -3.07634 D22 0.01511 -0.00047 0.00000 -0.00242 -0.00337 0.01174 D23 2.11399 -0.00043 0.00000 -0.00168 -0.00344 2.11056 D24 -2.13972 -0.00078 0.00000 -0.01180 -0.01204 -2.15175 D25 2.15224 0.00053 0.00000 0.01321 0.01255 2.16479 D26 -2.03206 0.00057 0.00000 0.01396 0.01249 -2.01958 D27 -0.00259 0.00022 0.00000 0.00383 0.00388 0.00130 D28 -2.08888 -0.00002 0.00000 -0.00180 -0.00076 -2.08964 D29 0.01000 0.00002 0.00000 -0.00105 -0.00082 0.00918 D30 2.03948 -0.00033 0.00000 -0.01118 -0.00943 2.03005 D31 1.29845 -0.00628 0.00000 -0.07755 -0.07801 1.22044 D32 -1.49406 -0.00453 0.00000 -0.06317 -0.06333 -1.55740 D33 -0.42147 -0.00106 0.00000 -0.02528 -0.02536 -0.44683 D34 3.06920 0.00069 0.00000 -0.01090 -0.01068 3.05852 D35 -3.12196 -0.00459 0.00000 -0.07353 -0.07396 3.08727 D36 0.36871 -0.00284 0.00000 -0.05916 -0.05928 0.30943 D37 -1.32113 0.00600 0.00000 0.08566 0.08608 -1.23506 D38 0.42252 0.00331 0.00000 0.06334 0.06350 0.48602 D39 3.13240 0.00153 0.00000 0.03897 0.03942 -3.11136 D40 1.47331 0.00412 0.00000 0.07096 0.07106 1.54437 D41 -3.06622 0.00143 0.00000 0.04863 0.04848 -3.01775 D42 -0.35634 -0.00034 0.00000 0.02427 0.02440 -0.33194 Item Value Threshold Converged? Maximum Force 0.008227 0.000450 NO RMS Force 0.002868 0.000300 NO Maximum Displacement 0.203245 0.001800 NO RMS Displacement 0.064704 0.001200 NO Predicted change in Energy=-7.732038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930838 2.385192 1.389679 2 6 0 0.595264 1.089168 1.743029 3 6 0 0.790323 0.034376 0.881875 4 6 0 -0.852250 0.477639 -0.578019 5 6 0 -1.366434 1.625440 -0.022795 6 6 0 -0.661537 2.816635 -0.038269 7 1 0 0.758922 3.195212 2.071564 8 1 0 -0.109233 0.958796 2.547524 9 1 0 -2.149282 1.522643 0.710083 10 1 0 0.045220 2.997866 -0.826262 11 1 0 -1.068400 3.694589 0.424793 12 1 0 1.702383 2.545446 0.660489 13 1 0 0.499694 -0.961527 1.154493 14 1 0 1.528483 0.108460 0.105889 15 1 0 -0.126002 0.545134 -1.366047 16 1 0 -1.383583 -0.452154 -0.518052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384609 0.000000 3 C 2.409137 1.375580 0.000000 4 C 3.269556 2.802950 2.241834 0.000000 5 C 2.801743 2.693322 2.828695 1.374811 0.000000 6 C 2.181934 2.781495 3.270402 2.408029 1.384220 7 H 1.072686 2.137788 3.377458 4.123271 3.371596 8 H 2.111151 1.077277 2.106689 3.248477 2.937943 9 H 3.270013 2.964358 3.299353 2.105595 1.077279 10 H 2.463754 3.247604 3.500741 2.686749 2.126471 11 H 2.577301 3.360616 4.130488 3.376555 2.137882 12 H 1.073630 2.125641 2.680734 3.512247 3.275809 13 H 3.382561 2.135617 1.072664 2.626889 3.400123 14 H 2.681194 2.124361 1.073556 2.504378 3.270830 15 H 3.478038 3.237677 2.480661 1.073769 2.123689 16 H 4.128743 3.376981 2.631041 1.072579 2.135877 6 7 8 9 10 6 C 0.000000 7 H 2.571463 0.000000 8 H 3.231552 2.445769 0.000000 9 H 2.108988 3.620604 2.802841 0.000000 10 H 1.073910 2.990939 3.945136 3.058182 0.000000 11 H 1.072738 2.510048 3.593126 2.442754 1.814032 12 H 2.479905 1.817539 3.059463 3.985463 2.271851 13 H 4.128637 4.264586 2.449279 3.658644 4.450475 14 H 3.485854 3.739537 3.060516 3.986341 3.379000 15 H 2.685053 4.429805 3.935407 3.059330 2.517257 16 H 3.381793 4.959810 3.607285 2.448353 3.746880 11 12 13 14 15 11 H 0.000000 12 H 3.008874 0.000000 13 H 4.966970 3.740235 0.000000 14 H 4.439124 2.505339 1.817373 0.000000 15 H 3.743567 3.383946 3.002439 2.257122 0.000000 16 H 4.264244 4.460690 2.569747 3.030465 1.815265 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 -1.086641 -1.213196 -0.184829 2 6 0 -1.335654 -0.007132 0.448058 3 6 0 -1.135098 1.195450 -0.188961 4 6 0 1.106678 1.211536 -0.189430 5 6 0 1.357553 0.010345 0.430495 6 6 0 1.095207 -1.196460 -0.194693 7 1 0 -1.237815 -2.139648 0.334294 8 1 0 -1.368919 -0.007221 1.524821 9 1 0 1.433825 0.005212 1.505058 10 1 0 1.126509 -1.249651 -1.266829 11 1 0 1.272114 -2.122788 0.316567 12 1 0 -1.145270 -1.263898 -1.255657 13 1 0 -1.303163 2.124414 0.320341 14 1 0 -1.156522 1.241409 -1.261318 15 1 0 1.100449 1.267466 -1.261723 16 1 0 1.266527 2.141450 0.320604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5083680 3.7245227 2.3820126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4468771250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000118 0.002390 0.001232 Ang= -0.31 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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599910084 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013645586 0.002120087 -0.007225374 2 6 0.011671867 -0.006728254 -0.001679394 3 6 -0.005365230 0.005436358 0.005246514 4 6 -0.001894935 0.003784033 0.003878956 5 6 -0.000790313 -0.003837799 -0.009375578 6 6 0.009223220 -0.001640188 0.009936750 7 1 0.001197251 -0.000311762 0.000885061 8 1 0.004089274 -0.000973670 0.001630377 9 1 -0.001953534 0.000504350 -0.003643577 10 1 -0.001916231 0.000729368 -0.001657759 11 1 -0.001204841 0.000155494 -0.000864578 12 1 0.001948652 0.000076775 0.001846719 13 1 -0.000478448 0.000237128 0.000306660 14 1 0.001335916 -0.000351082 0.001380942 15 1 -0.001621827 0.000530329 -0.001163176 16 1 -0.000595236 0.000268832 0.000497457 ------------------------------------------------------------------- Cartesian Forces: Max 0.013645586 RMS 0.004333274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007814992 RMS 0.001961000 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 --- -0.19969 0.00596 0.01556 0.01680 0.02022 Eigenvalues --- 0.02554 0.04049 0.05144 0.05248 0.05988 Eigenvalues --- 0.06200 0.06257 0.06739 0.06810 0.07098 Eigenvalues --- 0.07976 0.08065 0.08163 0.08309 0.08661 Eigenvalues --- 0.09539 0.09789 0.14730 0.15023 0.15067 Eigenvalues --- 0.17025 0.18872 0.30814 0.34415 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34499 0.34599 0.38096 0.38787 0.39341 Eigenvalues --- 0.41287 0.494001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R1 R5 1 0.57053 -0.56505 0.18613 -0.18549 0.18323 R13 D39 D17 D20 D4 1 -0.17415 0.14676 -0.14375 -0.14151 -0.13162 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06108 -0.18549 -0.00933 -0.19969 2 R2 -0.48243 0.57053 -0.00002 0.00596 3 R3 0.00170 -0.00445 -0.00140 0.01556 4 R4 0.00064 -0.00173 -0.00792 0.01680 5 R5 -0.06293 0.18323 0.00217 0.02022 6 R6 -0.00200 0.01399 -0.00460 0.02554 7 R7 0.61062 -0.56505 -0.00007 0.04049 8 R8 -0.00735 -0.00099 0.00040 0.05144 9 R9 -0.00602 -0.00144 0.00049 0.05248 10 R10 -0.06829 0.18613 -0.00002 0.05988 11 R11 -0.00599 0.00005 0.00001 0.06200 12 R12 -0.00736 0.00062 0.00007 0.06257 13 R13 0.05563 -0.17415 -0.00011 0.06739 14 R14 -0.00200 0.01370 0.00010 0.06810 15 R15 0.00068 -0.00063 -0.00026 0.07098 16 R16 0.00171 -0.00651 -0.00005 0.07976 17 A1 0.14394 -0.12757 0.00008 0.08065 18 A2 -0.03874 0.02009 -0.00006 0.08163 19 A3 -0.01612 0.02844 -0.00060 0.08309 20 A4 0.03813 -0.01546 0.00018 0.08661 21 A5 -0.01780 0.01338 0.00040 0.09539 22 A6 -0.01747 0.00902 -0.00013 0.09789 23 A7 -0.01236 -0.03981 -0.00234 0.14730 24 A8 -0.00595 0.01674 -0.00066 0.15023 25 A9 0.01125 0.02258 -0.00020 0.15067 26 A10 -0.09529 0.11029 -0.00423 0.17025 27 A11 0.04118 -0.02612 0.00153 0.18872 28 A12 0.00625 -0.01898 0.00300 0.30814 29 A13 -0.05563 -0.00650 -0.00026 0.34415 30 A14 -0.02564 0.02232 0.00013 0.34436 31 A15 0.01854 -0.00269 -0.00006 0.34437 32 A16 -0.10979 0.09560 0.00013 0.34438 33 A17 -0.01997 0.02684 -0.00002 0.34441 34 A18 -0.06731 -0.00181 -0.00008 0.34441 35 A19 0.02535 -0.01083 0.00014 0.34445 36 A20 0.04121 -0.02918 0.00043 0.34499 37 A21 0.00891 -0.00627 -0.00012 0.34599 38 A22 -0.00206 -0.05935 -0.00332 0.38096 39 A23 0.01051 0.02460 0.00231 0.38787 40 A24 0.01444 0.02103 -0.00434 0.39341 41 A25 0.05979 -0.05936 0.00230 0.41287 42 A26 -0.00918 -0.01272 -0.00915 0.49400 43 A27 0.06539 -0.05406 0.000001000.00000 44 A28 0.00163 0.02203 0.000001000.00000 45 A29 -0.03957 0.02761 0.000001000.00000 46 A30 -0.01343 0.00622 0.000001000.00000 47 D1 0.02363 -0.03207 0.000001000.00000 48 D2 0.04399 -0.03548 0.000001000.00000 49 D3 0.15147 -0.12820 0.000001000.00000 50 D4 0.17183 -0.13162 0.000001000.00000 51 D5 -0.03651 0.02024 0.000001000.00000 52 D6 -0.01615 0.01682 0.000001000.00000 53 D7 0.00799 -0.00304 0.000001000.00000 54 D8 -0.00064 -0.01343 0.000001000.00000 55 D9 0.00734 -0.01114 0.000001000.00000 56 D10 -0.00564 0.01839 0.000001000.00000 57 D11 -0.01427 0.00801 0.000001000.00000 58 D12 -0.00629 0.01029 0.000001000.00000 59 D13 0.01061 0.00864 0.000001000.00000 60 D14 0.00198 -0.00175 0.000001000.00000 61 D15 0.00995 0.00054 0.000001000.00000 62 D16 0.10485 -0.08673 0.000001000.00000 63 D17 0.22221 -0.14375 0.000001000.00000 64 D18 0.01958 0.00077 0.000001000.00000 65 D19 0.08111 -0.08448 0.000001000.00000 66 D20 0.19846 -0.14151 0.000001000.00000 67 D21 -0.00417 0.00302 0.000001000.00000 68 D22 -0.01383 -0.00856 0.000001000.00000 69 D23 -0.00283 -0.00474 0.000001000.00000 70 D24 -0.00194 -0.00661 0.000001000.00000 71 D25 -0.01343 -0.00657 0.000001000.00000 72 D26 -0.00243 -0.00274 0.000001000.00000 73 D27 -0.00154 -0.00461 0.000001000.00000 74 D28 -0.00457 -0.00593 0.000001000.00000 75 D29 0.00643 -0.00210 0.000001000.00000 76 D30 0.00732 -0.00397 0.000001000.00000 77 D31 0.00411 0.03728 0.000001000.00000 78 D32 -0.07007 0.07485 0.000001000.00000 79 D33 0.08669 -0.04838 0.000001000.00000 80 D34 0.01251 -0.01081 0.000001000.00000 81 D35 -0.13817 0.08965 0.000001000.00000 82 D36 -0.21234 0.12723 0.000001000.00000 83 D37 -0.09287 0.05117 0.000001000.00000 84 D38 -0.06759 0.00703 0.000001000.00000 85 D39 -0.19794 0.14676 0.000001000.00000 86 D40 -0.01978 0.01456 0.000001000.00000 87 D41 0.00550 -0.02958 0.000001000.00000 88 D42 -0.12484 0.11015 0.000001000.00000 RFO step: Lambda0=4.349429682D-04 Lambda=-4.41887219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04351180 RMS(Int)= 0.00162396 Iteration 2 RMS(Cart)= 0.00233701 RMS(Int)= 0.00041580 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00041579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61653 0.00018 0.00000 -0.00702 -0.00686 2.60967 R2 4.12326 -0.00300 0.00000 -0.09407 -0.09406 4.02920 R3 2.02708 0.00014 0.00000 0.00086 0.00086 2.02795 R4 2.02887 0.00016 0.00000 0.00092 0.00092 2.02979 R5 2.59947 -0.00781 0.00000 -0.00123 -0.00099 2.59848 R6 2.03576 -0.00134 0.00000 0.00234 0.00234 2.03810 R7 4.23645 0.00521 0.00000 -0.17907 -0.17907 4.05738 R8 2.02704 -0.00001 0.00000 -0.00051 -0.00051 2.02653 R9 2.02873 -0.00010 0.00000 -0.00152 -0.00152 2.02721 R10 2.59802 -0.00619 0.00000 0.00198 0.00174 2.59975 R11 2.02913 -0.00021 0.00000 -0.00214 -0.00214 2.02699 R12 2.02688 0.00009 0.00000 0.00004 0.00004 2.02692 R13 2.61580 0.00146 0.00000 -0.00719 -0.00734 2.60845 R14 2.03576 -0.00111 0.00000 0.00137 0.00137 2.03713 R15 2.02940 0.00008 0.00000 0.00017 0.00017 2.02957 R16 2.02718 0.00021 0.00000 0.00077 0.00077 2.02796 A1 1.74693 0.00289 0.00000 0.04819 0.04832 1.79525 A2 2.10105 -0.00086 0.00000 -0.01152 -0.01283 2.08822 A3 2.07969 -0.00040 0.00000 -0.00587 -0.00702 2.07267 A4 1.72110 0.00172 0.00000 0.02398 0.02380 1.74490 A5 1.62128 -0.00153 0.00000 -0.00038 -0.00017 1.62111 A6 2.01995 -0.00011 0.00000 -0.01411 -0.01469 2.00526 A7 2.12188 0.00078 0.00000 -0.02183 -0.02283 2.09905 A8 2.05144 -0.00042 0.00000 0.00768 0.00783 2.05927 A9 2.05719 -0.00084 0.00000 0.00322 0.00344 2.06063 A10 1.72355 0.00199 0.00000 0.06881 0.06907 1.79263 A11 2.11110 -0.00052 0.00000 -0.00926 -0.01049 2.10061 A12 2.09104 -0.00039 0.00000 -0.00896 -0.00940 2.08164 A13 1.72193 0.00149 0.00000 0.00827 0.00797 1.72990 A14 1.59024 -0.00198 0.00000 -0.02227 -0.02200 1.56823 A15 2.01980 0.00032 0.00000 -0.00331 -0.00364 2.01617 A16 1.74783 0.00065 0.00000 0.04454 0.04414 1.79197 A17 1.56558 -0.00099 0.00000 -0.00609 -0.00587 1.55970 A18 1.72658 0.00178 0.00000 0.00532 0.00562 1.73219 A19 2.09078 -0.00021 0.00000 -0.00648 -0.00653 2.08425 A20 2.11284 -0.00068 0.00000 -0.00925 -0.01010 2.10273 A21 2.01592 0.00034 0.00000 -0.00151 -0.00176 2.01417 A22 2.12173 0.00063 0.00000 -0.01809 -0.01744 2.10430 A23 2.05654 -0.00082 0.00000 0.00391 0.00343 2.05996 A24 2.04854 -0.00015 0.00000 0.00712 0.00667 2.05521 A25 1.76620 0.00192 0.00000 0.03284 0.03252 1.79872 A26 1.60408 -0.00074 0.00000 0.00011 0.00014 1.60422 A27 1.72756 0.00168 0.00000 0.01645 0.01677 1.74433 A28 2.08124 -0.00045 0.00000 -0.00437 -0.00442 2.07682 A29 2.10172 -0.00091 0.00000 -0.00948 -0.01050 2.09122 A30 2.01333 0.00007 0.00000 -0.00840 -0.00871 2.00462 D1 1.27271 -0.00407 0.00000 -0.10703 -0.10671 1.16600 D2 -1.51852 -0.00234 0.00000 -0.07282 -0.07262 -1.59114 D3 3.12797 -0.00037 0.00000 -0.05012 -0.05023 3.07774 D4 0.33674 0.00135 0.00000 -0.01590 -0.01614 0.32060 D5 -0.45673 -0.00387 0.00000 -0.13360 -0.13323 -0.58996 D6 3.03523 -0.00215 0.00000 -0.09938 -0.09915 2.93608 D7 -0.00243 0.00009 0.00000 0.00001 0.00077 -0.00166 D8 -2.10250 0.00044 0.00000 -0.00058 -0.00003 -2.10254 D9 2.15535 0.00032 0.00000 0.00607 0.00685 2.16219 D10 -2.15142 -0.00039 0.00000 -0.00958 -0.00977 -2.16119 D11 2.03169 -0.00004 0.00000 -0.01017 -0.01058 2.02112 D12 0.00636 -0.00017 0.00000 -0.00351 -0.00369 0.00266 D13 2.09715 -0.00021 0.00000 0.00171 0.00202 2.09918 D14 -0.00292 0.00014 0.00000 0.00112 0.00122 -0.00170 D15 -2.02826 0.00001 0.00000 0.00778 0.00810 -2.02016 D16 -1.26517 0.00467 0.00000 0.09847 0.09830 -1.16687 D17 -3.10935 0.00171 0.00000 0.04566 0.04563 -3.06373 D18 0.41672 0.00344 0.00000 0.11123 0.11092 0.52764 D19 1.52495 0.00302 0.00000 0.06498 0.06503 1.58998 D20 -0.31923 0.00007 0.00000 0.01217 0.01235 -0.30688 D21 -3.07634 0.00179 0.00000 0.07774 0.07765 -2.99869 D22 0.01174 -0.00024 0.00000 -0.00379 -0.00461 0.00713 D23 2.11056 -0.00059 0.00000 -0.00727 -0.00790 2.10266 D24 -2.15175 -0.00029 0.00000 -0.00948 -0.01032 -2.16207 D25 2.16479 0.00020 0.00000 0.00836 0.00859 2.17338 D26 -2.01958 -0.00015 0.00000 0.00487 0.00530 -2.01427 D27 0.00130 0.00015 0.00000 0.00267 0.00288 0.00418 D28 -2.08964 0.00031 0.00000 0.00179 0.00166 -2.08798 D29 0.00918 -0.00004 0.00000 -0.00169 -0.00163 0.00755 D30 2.03005 0.00026 0.00000 -0.00389 -0.00405 2.02601 D31 1.22044 -0.00365 0.00000 -0.06600 -0.06613 1.15431 D32 -1.55740 -0.00256 0.00000 -0.04572 -0.04571 -1.60311 D33 -0.44683 -0.00283 0.00000 -0.08370 -0.08364 -0.53047 D34 3.05852 -0.00174 0.00000 -0.06342 -0.06323 2.99529 D35 3.08727 -0.00129 0.00000 -0.03243 -0.03279 3.05448 D36 0.30943 -0.00020 0.00000 -0.01216 -0.01237 0.29706 D37 -1.23506 0.00316 0.00000 0.07474 0.07497 -1.16008 D38 0.48602 0.00330 0.00000 0.09321 0.09325 0.57927 D39 -3.11136 0.00015 0.00000 0.03606 0.03650 -3.07486 D40 1.54437 0.00194 0.00000 0.05395 0.05399 1.59836 D41 -3.01775 0.00208 0.00000 0.07241 0.07227 -2.94547 D42 -0.33194 -0.00106 0.00000 0.01527 0.01552 -0.31643 Item Value Threshold Converged? Maximum Force 0.007815 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.190997 0.001800 NO RMS Displacement 0.043491 0.001200 NO Predicted change in Energy=-2.372691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904343 2.381596 1.374955 2 6 0 0.626571 1.084844 1.760155 3 6 0 0.745109 0.053519 0.858436 4 6 0 -0.820639 0.474393 -0.549121 5 6 0 -1.374013 1.630093 -0.048353 6 6 0 -0.647457 2.803505 -0.025050 7 1 0 0.752116 3.185707 2.069122 8 1 0 -0.008161 0.937076 2.619500 9 1 0 -2.204379 1.540165 0.633186 10 1 0 0.061879 2.992237 -0.809081 11 1 0 -1.068095 3.682762 0.423968 12 1 0 1.678620 2.550664 0.649944 13 1 0 0.461809 -0.943191 1.134719 14 1 0 1.469343 0.126455 0.070425 15 1 0 -0.086672 0.536519 -1.328852 16 1 0 -1.355968 -0.453428 -0.493979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380978 0.000000 3 C 2.389997 1.375056 0.000000 4 C 3.211706 2.792816 2.147072 0.000000 5 C 2.789528 2.751424 2.792584 1.375731 0.000000 6 C 2.132159 2.786377 3.206588 2.393617 1.380334 7 H 1.073143 2.127169 3.358037 4.084113 3.379950 8 H 2.113809 1.078515 2.109368 3.303688 3.076241 9 H 3.304902 3.080853 3.310639 2.109136 1.078002 10 H 2.419223 3.249307 3.447242 2.680663 2.120361 11 H 2.547140 3.377346 4.080180 3.361810 2.128408 12 H 1.074119 2.118491 2.674069 3.463374 3.263991 13 H 3.362701 2.128672 1.072391 2.547457 3.375158 14 H 2.665836 2.117536 1.072752 2.397689 3.218650 15 H 3.420086 3.217350 2.389430 1.072636 2.119630 16 H 4.079127 3.373109 2.549617 1.072599 2.130720 6 7 8 9 10 6 C 0.000000 7 H 2.547634 0.000000 8 H 3.299378 2.436653 0.000000 9 H 2.110286 3.675675 3.022007 0.000000 10 H 1.074002 2.966127 3.997968 3.053616 0.000000 11 H 1.073148 2.503350 3.671867 2.434263 1.809441 12 H 2.435196 1.809905 3.054185 4.012365 2.222069 13 H 4.075937 4.243252 2.441485 3.677927 4.407482 14 H 3.414169 3.724007 3.055799 3.976368 3.311674 15 H 2.674622 4.389532 3.969394 3.056400 2.514514 16 H 3.365931 4.925121 3.666584 2.442276 3.739276 11 12 13 14 15 11 H 0.000000 12 H 2.979455 0.000000 13 H 4.923943 3.731309 0.000000 14 H 4.383024 2.501285 1.814385 0.000000 15 H 3.732883 3.329965 2.925672 2.132442 0.000000 16 H 4.246594 4.420617 2.489345 2.938911 1.813318 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 -1.185342 -0.182620 2 6 0 -1.373755 0.016142 0.431354 3 6 0 -1.060442 1.204578 -0.185276 4 6 0 1.086549 1.185989 -0.183616 5 6 0 1.377510 -0.012810 0.425365 6 6 0 1.052526 -1.207386 -0.185120 7 1 0 -1.274339 -2.106402 0.332482 8 1 0 -1.504013 0.018881 1.501970 9 1 0 1.517770 -0.017112 1.494196 10 1 0 1.086510 -1.270510 -1.256727 11 1 0 1.228856 -2.133747 0.327140 12 1 0 -1.135418 -1.245675 -1.253585 13 1 0 -1.222675 2.136518 0.319890 14 1 0 -1.056435 1.254361 -1.256865 15 1 0 1.075981 1.243980 -1.254631 16 1 0 1.266550 2.112680 0.325611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5745011 3.7897695 2.4161659 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 229.7493035238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000366 0.002556 0.008955 Ang= 1.07 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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601989478 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0014 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 -0.004473869 0.005962956 -0.000313936 2 6 0.002293806 -0.003250551 -0.000974958 3 6 -0.001805236 -0.002769316 0.003040282 4 6 -0.002472685 -0.001548435 0.001807239 5 6 -0.000712770 -0.003098490 -0.003264882 6 6 0.004610890 0.004353075 0.005534505 7 1 0.001046132 0.000565417 0.000596918 8 1 0.002516467 -0.000129456 -0.000799821 9 1 0.000196296 0.000099629 -0.002326897 10 1 -0.000869015 0.000308272 -0.000926626 11 1 -0.000749557 0.000748490 -0.000853943 12 1 0.000180093 0.000211802 0.000093189 13 1 0.001354792 -0.001037983 0.000694775 14 1 0.002517058 -0.000997824 0.001779075 15 1 -0.002344860 0.000581332 -0.002676461 16 1 -0.001287542 0.000001082 -0.001408460 ------------------------------------------------------------------- Cartesian Forces: Max 0.005962956 RMS 0.002256511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006727565 RMS 0.001674764 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 --- -0.19662 0.00590 0.01352 0.01503 0.02033 Eigenvalues --- 0.02571 0.04175 0.05069 0.05219 0.06003 Eigenvalues --- 0.06254 0.06353 0.06562 0.06826 0.07069 Eigenvalues --- 0.07962 0.08193 0.08276 0.08476 0.08665 Eigenvalues --- 0.09905 0.10110 0.14792 0.14860 0.15524 Eigenvalues --- 0.17126 0.19133 0.30760 0.34416 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34499 0.34599 0.38151 0.38816 0.39280 Eigenvalues --- 0.41334 0.494561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R1 R5 1 0.59522 -0.53632 0.18565 -0.18394 0.18337 R13 D17 D20 D39 A1 1 -0.17196 -0.15264 -0.14458 0.13842 -0.13353 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06093 -0.18394 -0.00717 -0.19662 2 R2 -0.49431 0.59522 -0.00001 0.00590 3 R3 0.00143 -0.00444 0.00234 0.01352 4 R4 0.00038 -0.00184 -0.00085 0.01503 5 R5 -0.06407 0.18337 -0.00027 0.02033 6 R6 -0.00207 0.01307 -0.00064 0.02571 7 R7 0.59640 -0.53632 0.00002 0.04175 8 R8 -0.00779 -0.00071 -0.00090 0.05069 9 R9 -0.00652 -0.00112 0.00019 0.05219 10 R10 -0.06880 0.18565 0.00143 0.06003 11 R11 -0.00654 0.00049 -0.00016 0.06254 12 R12 -0.00775 0.00080 -0.00035 0.06353 13 R13 0.05374 -0.17196 0.00027 0.06562 14 R14 -0.00215 0.01306 -0.00217 0.06826 15 R15 0.00036 -0.00060 -0.00292 0.07069 16 R16 0.00143 -0.00650 -0.00086 0.07962 17 A1 0.15289 -0.13353 -0.00062 0.08193 18 A2 -0.04751 0.02709 -0.00050 0.08276 19 A3 -0.02133 0.03285 -0.00294 0.08476 20 A4 0.03979 -0.02096 0.00035 0.08665 21 A5 -0.02088 0.01277 0.00100 0.09905 22 A6 -0.02101 0.01473 0.00010 0.10110 23 A7 -0.01736 -0.03168 -0.00006 0.14792 24 A8 -0.00367 0.01298 0.00013 0.14860 25 A9 0.01124 0.02042 -0.00032 0.15524 26 A10 -0.08746 0.09911 0.00099 0.17126 27 A11 0.04853 -0.03017 -0.00096 0.19133 28 A12 0.00837 -0.01990 0.00671 0.30760 29 A13 -0.05835 -0.00446 0.00032 0.34416 30 A14 -0.03066 0.02722 -0.00002 0.34436 31 A15 0.01998 -0.00357 0.00005 0.34437 32 A16 -0.10385 0.08776 -0.00012 0.34438 33 A17 -0.02575 0.03019 0.00006 0.34441 34 A18 -0.06912 -0.00002 -0.00013 0.34441 35 A19 0.03058 -0.01327 -0.00021 0.34445 36 A20 0.04472 -0.03052 0.00058 0.34499 37 A21 0.01049 -0.00712 -0.00006 0.34599 38 A22 -0.00101 -0.05477 -0.00901 0.38151 39 A23 0.00986 0.02268 0.00296 0.38816 40 A24 0.01469 0.01888 0.00095 0.39280 41 A25 0.06362 -0.06186 0.00398 0.41334 42 A26 -0.01186 -0.01377 0.00263 0.49456 43 A27 0.06795 -0.05883 0.000001000.00000 44 A28 0.00080 0.02447 0.000001000.00000 45 A29 -0.04480 0.03211 0.000001000.00000 46 A30 -0.01550 0.01024 0.000001000.00000 47 D1 0.00921 -0.01122 0.000001000.00000 48 D2 0.03472 -0.02089 0.000001000.00000 49 D3 0.14190 -0.11649 0.000001000.00000 50 D4 0.16741 -0.12616 0.000001000.00000 51 D5 -0.05071 0.04284 0.000001000.00000 52 D6 -0.02520 0.03318 0.000001000.00000 53 D7 0.01012 -0.00405 0.000001000.00000 54 D8 0.00159 -0.01475 0.000001000.00000 55 D9 0.01170 -0.01519 0.000001000.00000 56 D10 -0.00941 0.02328 0.000001000.00000 57 D11 -0.01793 0.01258 0.000001000.00000 58 D12 -0.00783 0.01214 0.000001000.00000 59 D13 0.01109 0.00833 0.000001000.00000 60 D14 0.00257 -0.00237 0.000001000.00000 61 D15 0.01268 -0.00280 0.000001000.00000 62 D16 0.11699 -0.10248 0.000001000.00000 63 D17 0.22881 -0.15264 0.000001000.00000 64 D18 0.03132 -0.01740 0.000001000.00000 65 D19 0.08824 -0.09442 0.000001000.00000 66 D20 0.20007 -0.14458 0.000001000.00000 67 D21 0.00257 -0.00934 0.000001000.00000 68 D22 -0.01671 -0.00661 0.000001000.00000 69 D23 -0.00387 -0.00236 0.000001000.00000 70 D24 -0.00229 -0.00430 0.000001000.00000 71 D25 -0.01675 -0.00660 0.000001000.00000 72 D26 -0.00391 -0.00235 0.000001000.00000 73 D27 -0.00233 -0.00429 0.000001000.00000 74 D28 -0.00626 -0.00575 0.000001000.00000 75 D29 0.00658 -0.00149 0.000001000.00000 76 D30 0.00816 -0.00343 0.000001000.00000 77 D31 -0.00573 0.04966 0.000001000.00000 78 D32 -0.07696 0.08320 0.000001000.00000 79 D33 0.07748 -0.03430 0.000001000.00000 80 D34 0.00626 -0.00076 0.000001000.00000 81 D35 -0.14442 0.09758 0.000001000.00000 82 D36 -0.21565 0.13111 0.000001000.00000 83 D37 -0.08253 0.03729 0.000001000.00000 84 D38 -0.05810 -0.00824 0.000001000.00000 85 D39 -0.19043 0.13842 0.000001000.00000 86 D40 -0.01251 0.00471 0.000001000.00000 87 D41 0.01192 -0.04082 0.000001000.00000 88 D42 -0.12041 0.10584 0.000001000.00000 RFO step: Lambda0=2.611213877D-04 Lambda=-1.24821404D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01559836 RMS(Int)= 0.00037475 Iteration 2 RMS(Cart)= 0.00029574 RMS(Int)= 0.00024850 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00024850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60967 0.00555 0.00000 0.00544 0.00541 2.61508 R2 4.02920 -0.00110 0.00000 -0.01152 -0.01146 4.01774 R3 2.02795 0.00066 0.00000 0.00194 0.00194 2.02989 R4 2.02979 0.00010 0.00000 0.00035 0.00035 2.03014 R5 2.59848 0.00154 0.00000 0.01880 0.01877 2.61725 R6 2.03810 -0.00210 0.00000 -0.00249 -0.00249 2.03561 R7 4.05738 0.00673 0.00000 -0.05805 -0.05811 3.99927 R8 2.02653 0.00079 0.00000 0.00249 0.00249 2.02902 R9 2.02721 0.00032 0.00000 0.00101 0.00101 2.02822 R10 2.59975 0.00077 0.00000 0.01629 0.01629 2.61605 R11 2.02699 0.00037 0.00000 0.00124 0.00124 2.02823 R12 2.02692 0.00057 0.00000 0.00199 0.00199 2.02891 R13 2.60845 0.00577 0.00000 0.00414 0.00419 2.61265 R14 2.03713 -0.00163 0.00000 -0.00172 -0.00172 2.03541 R15 2.02957 0.00016 0.00000 0.00065 0.00065 2.03022 R16 2.02796 0.00055 0.00000 0.00147 0.00147 2.02942 A1 1.79525 0.00010 0.00000 0.00316 0.00299 1.79824 A2 2.08822 0.00011 0.00000 0.00157 0.00157 2.08979 A3 2.07267 -0.00016 0.00000 -0.00054 -0.00056 2.07211 A4 1.74490 0.00100 0.00000 0.00557 0.00562 1.75051 A5 1.62111 -0.00051 0.00000 0.00278 0.00284 1.62395 A6 2.00526 -0.00028 0.00000 -0.00712 -0.00715 1.99811 A7 2.09905 0.00486 0.00000 0.01497 0.01484 2.11389 A8 2.05927 -0.00249 0.00000 -0.00658 -0.00654 2.05273 A9 2.06063 -0.00223 0.00000 -0.00670 -0.00663 2.05400 A10 1.79263 -0.00144 0.00000 0.01230 0.01213 1.80475 A11 2.10061 0.00012 0.00000 -0.00502 -0.00565 2.09496 A12 2.08164 -0.00063 0.00000 -0.01111 -0.01188 2.06976 A13 1.72990 0.00232 0.00000 0.02093 0.02111 1.75101 A14 1.56823 0.00141 0.00000 0.03406 0.03416 1.60239 A15 2.01617 -0.00046 0.00000 -0.01311 -0.01414 2.00202 A16 1.79197 -0.00094 0.00000 0.00782 0.00773 1.79970 A17 1.55970 0.00167 0.00000 0.04221 0.04230 1.60201 A18 1.73219 0.00212 0.00000 0.01998 0.02015 1.75234 A19 2.08425 -0.00064 0.00000 -0.01084 -0.01169 2.07255 A20 2.10273 -0.00029 0.00000 -0.00786 -0.00841 2.09433 A21 2.01417 -0.00024 0.00000 -0.01085 -0.01206 2.00210 A22 2.10430 0.00459 0.00000 0.01096 0.01092 2.11522 A23 2.05996 -0.00241 0.00000 -0.00659 -0.00657 2.05339 A24 2.05521 -0.00203 0.00000 -0.00356 -0.00355 2.05166 A25 1.79872 -0.00019 0.00000 0.00078 0.00073 1.79946 A26 1.60422 0.00044 0.00000 0.01097 0.01097 1.61519 A27 1.74433 0.00112 0.00000 0.00218 0.00221 1.74655 A28 2.07682 -0.00030 0.00000 -0.00083 -0.00085 2.07597 A29 2.09122 -0.00018 0.00000 -0.00062 -0.00065 2.09058 A30 2.00462 -0.00019 0.00000 -0.00537 -0.00541 1.99921 D1 1.16600 -0.00099 0.00000 -0.02742 -0.02744 1.13856 D2 -1.59114 -0.00086 0.00000 -0.03069 -0.03066 -1.62180 D3 3.07774 0.00036 0.00000 -0.01769 -0.01773 3.06001 D4 0.32060 0.00049 0.00000 -0.02095 -0.02095 0.29965 D5 -0.58996 -0.00038 0.00000 -0.03244 -0.03244 -0.62240 D6 2.93608 -0.00026 0.00000 -0.03571 -0.03565 2.90043 D7 -0.00166 0.00021 0.00000 0.00435 0.00437 0.00272 D8 -2.10254 0.00043 0.00000 0.00191 0.00192 -2.10062 D9 2.16219 0.00039 0.00000 0.00482 0.00482 2.16702 D10 -2.16119 -0.00034 0.00000 -0.00070 -0.00068 -2.16187 D11 2.02112 -0.00012 0.00000 -0.00314 -0.00313 2.01798 D12 0.00266 -0.00016 0.00000 -0.00022 -0.00023 0.00244 D13 2.09918 -0.00008 0.00000 0.00520 0.00522 2.10440 D14 -0.00170 0.00013 0.00000 0.00276 0.00276 0.00106 D15 -2.02016 0.00010 0.00000 0.00568 0.00567 -2.01449 D16 -1.16687 0.00164 0.00000 0.02288 0.02305 -1.14382 D17 -3.06373 -0.00029 0.00000 -0.00939 -0.00911 -3.07283 D18 0.52764 0.00227 0.00000 0.06720 0.06698 0.59462 D19 1.58998 0.00146 0.00000 0.02618 0.02629 1.61627 D20 -0.30688 -0.00046 0.00000 -0.00609 -0.00587 -0.31274 D21 -2.99869 0.00209 0.00000 0.07050 0.07023 -2.92847 D22 0.00713 -0.00020 0.00000 -0.00504 -0.00506 0.00206 D23 2.10266 -0.00055 0.00000 -0.00462 -0.00463 2.09803 D24 -2.16207 -0.00037 0.00000 -0.00692 -0.00670 -2.16877 D25 2.17338 0.00031 0.00000 0.00176 0.00161 2.17499 D26 -2.01427 -0.00004 0.00000 0.00219 0.00204 -2.01223 D27 0.00418 0.00014 0.00000 -0.00011 -0.00003 0.00415 D28 -2.08798 0.00027 0.00000 -0.00396 -0.00400 -2.09198 D29 0.00755 -0.00009 0.00000 -0.00353 -0.00357 0.00399 D30 2.02601 0.00010 0.00000 -0.00583 -0.00564 2.02037 D31 1.15431 -0.00122 0.00000 -0.00986 -0.00997 1.14434 D32 -1.60311 -0.00117 0.00000 -0.01132 -0.01139 -1.61450 D33 -0.53047 -0.00245 0.00000 -0.06134 -0.06109 -0.59156 D34 2.99529 -0.00240 0.00000 -0.06280 -0.06251 2.93278 D35 3.05448 0.00062 0.00000 0.01694 0.01668 3.07116 D36 0.29706 0.00067 0.00000 0.01548 0.01526 0.31232 D37 -1.16008 0.00070 0.00000 0.01391 0.01395 -1.14614 D38 0.57927 0.00101 0.00000 0.02716 0.02717 0.60644 D39 -3.07486 -0.00048 0.00000 0.01096 0.01099 -3.06387 D40 1.59836 0.00056 0.00000 0.01471 0.01472 1.61307 D41 -2.94547 0.00087 0.00000 0.02796 0.02794 -2.91754 D42 -0.31643 -0.00062 0.00000 0.01175 0.01176 -0.30467 Item Value Threshold Converged? Maximum Force 0.006728 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.055880 0.001800 NO RMS Displacement 0.015592 0.001200 NO Predicted change in Energy=-5.109875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900071 2.391535 1.377827 2 6 0 0.633690 1.087198 1.755669 3 6 0 0.729844 0.045324 0.848225 4 6 0 -0.809930 0.462286 -0.542482 5 6 0 -1.366694 1.631606 -0.053469 6 6 0 -0.644440 2.810086 -0.022024 7 1 0 0.746161 3.191171 2.078351 8 1 0 0.021409 0.935481 2.628851 9 1 0 -2.206313 1.543854 0.615459 10 1 0 0.058141 3.010491 -0.809704 11 1 0 -1.072765 3.686377 0.427382 12 1 0 1.678430 2.572326 0.659772 13 1 0 0.458385 -0.950809 1.142980 14 1 0 1.481239 0.097877 0.083644 15 1 0 -0.108027 0.523931 -1.352108 16 1 0 -1.364796 -0.455818 -0.498399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383841 0.000000 3 C 2.411257 1.384991 0.000000 4 C 3.214606 2.784969 2.116324 0.000000 5 C 2.786454 2.751526 2.779354 1.384352 0.000000 6 C 2.126096 2.786064 3.207786 2.410483 1.382554 7 H 1.074170 2.131543 3.377844 4.091088 3.382463 8 H 2.111208 1.077197 2.113028 3.312461 3.099397 9 H 3.308987 3.094226 3.304662 2.111991 1.077091 10 H 2.424304 3.257523 3.462965 2.705236 2.122114 11 H 2.544022 3.381134 4.084577 3.377052 2.130656 12 H 1.074305 2.120867 2.705748 3.477013 3.265952 13 H 3.379571 2.135320 1.073709 2.538945 3.381016 14 H 2.696949 2.119614 1.073285 2.402974 3.237568 15 H 3.457854 3.244333 2.402615 1.073294 2.120766 16 H 4.093564 3.384622 2.540089 1.073654 2.134316 6 7 8 9 10 6 C 0.000000 7 H 2.547660 0.000000 8 H 3.314308 2.432376 0.000000 9 H 2.109307 3.683859 3.063758 0.000000 10 H 1.074348 2.974371 4.016302 3.051208 0.000000 11 H 1.073925 2.505878 3.689324 2.431195 1.807250 12 H 2.432508 1.806782 3.049960 4.018824 2.230848 13 H 4.088739 4.256023 2.440666 3.688121 4.434531 14 H 3.447572 3.753354 3.051355 3.996464 3.362529 15 H 2.698771 4.428528 4.004269 3.051945 2.550449 16 H 3.378161 4.939262 3.692827 2.438753 3.759914 11 12 13 14 15 11 H 0.000000 12 H 2.977279 0.000000 13 H 4.935584 3.759585 0.000000 14 H 4.417967 2.548276 1.807806 0.000000 15 H 3.754779 3.381569 2.953159 2.183730 0.000000 16 H 4.254425 4.446598 2.502625 2.957240 1.807815 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 -1.085481 -1.186594 -0.181009 2 6 0 -1.376312 0.025175 0.420698 3 6 0 -1.033596 1.224104 -0.182059 4 6 0 1.082402 1.187006 -0.180077 5 6 0 1.374753 -0.025180 0.421226 6 6 0 1.040300 -1.223108 -0.182565 7 1 0 -1.292880 -2.103178 0.339280 8 1 0 -1.535494 0.028131 1.486064 9 1 0 1.527708 -0.030270 1.487390 10 1 0 1.085948 -1.296169 -1.253453 11 1 0 1.212595 -2.147925 0.335454 12 1 0 -1.144589 -1.258958 -1.251243 13 1 0 -1.210283 2.152029 0.328419 14 1 0 -1.065384 1.288086 -1.252963 15 1 0 1.118080 1.254077 -1.250680 16 1 0 1.291907 2.105761 0.334443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5286078 3.8160194 2.4074083 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 229.3857640004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000342 0.000995 0.004042 Ang= -0.48 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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602505837 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 -0.000117397 -0.002305623 0.002682623 2 6 0.003236000 -0.000395472 -0.001116575 3 6 -0.000865869 0.001808426 0.002637797 4 6 -0.001314370 0.001729553 0.002202151 5 6 0.000266770 0.000240104 -0.003641478 6 6 -0.001738732 -0.000468154 0.000437046 7 1 0.000447625 -0.000539150 0.000549964 8 1 0.000333384 -0.000030573 -0.000761681 9 1 0.000409671 -0.000084954 -0.000671586 10 1 0.000561426 -0.000466193 0.000232485 11 1 -0.000787852 -0.000076702 -0.000539640 12 1 -0.000953308 0.000152190 -0.001348823 13 1 0.000578141 0.000059316 0.001019916 14 1 0.001022905 -0.000239330 -0.000196837 15 1 -0.000138735 0.000206259 -0.001104528 16 1 -0.000939659 0.000410303 -0.000380835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641478 RMS 0.001234369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003001246 RMS 0.000874020 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19547 0.00591 0.00955 0.01473 0.02021 Eigenvalues --- 0.02540 0.04215 0.05048 0.05307 0.05926 Eigenvalues --- 0.06231 0.06408 0.06621 0.06901 0.07055 Eigenvalues --- 0.07946 0.08175 0.08243 0.08386 0.08619 Eigenvalues --- 0.09979 0.10245 0.14850 0.14911 0.15640 Eigenvalues --- 0.17321 0.19252 0.30588 0.34420 0.34436 Eigenvalues --- 0.34437 0.34439 0.34441 0.34443 0.34446 Eigenvalues --- 0.34499 0.34599 0.37988 0.38757 0.39291 Eigenvalues --- 0.41353 0.497391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R10 R5 1 0.60426 -0.52814 -0.18659 0.18233 0.17969 R13 D17 D20 D39 A1 1 -0.17396 -0.15217 -0.14532 0.13695 -0.13173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06113 -0.18659 -0.00079 -0.19547 2 R2 -0.50010 0.60426 -0.00017 0.00591 3 R3 0.00131 -0.00469 0.00139 0.00955 4 R4 0.00013 -0.00151 -0.00010 0.01473 5 R5 -0.06338 0.17969 0.00014 0.02021 6 R6 -0.00250 0.01260 -0.00059 0.02540 7 R7 0.59060 -0.52814 -0.00035 0.04215 8 R8 -0.00790 -0.00073 -0.00117 0.05048 9 R9 -0.00676 0.00004 0.00012 0.05307 10 R10 -0.06772 0.18233 0.00005 0.05926 11 R11 -0.00676 0.00150 -0.00017 0.06231 12 R12 -0.00791 0.00085 -0.00012 0.06408 13 R13 0.05352 -0.17396 0.00013 0.06621 14 R14 -0.00252 0.01252 0.00042 0.06901 15 R15 0.00014 -0.00048 -0.00070 0.07055 16 R16 0.00127 -0.00654 -0.00015 0.07946 17 A1 0.15627 -0.13173 0.00043 0.08175 18 A2 -0.04901 0.02711 0.00008 0.08243 19 A3 -0.02198 0.03400 -0.00032 0.08386 20 A4 0.04079 -0.02143 0.00013 0.08619 21 A5 -0.02412 0.00915 -0.00056 0.09979 22 A6 -0.02206 0.01678 -0.00044 0.10245 23 A7 -0.01752 -0.03213 0.00084 0.14850 24 A8 -0.00347 0.01263 0.00011 0.14911 25 A9 0.01050 0.02077 -0.00161 0.15640 26 A10 -0.08426 0.09880 -0.00280 0.17321 27 A11 0.05293 -0.03494 -0.00005 0.19252 28 A12 0.01204 -0.02245 0.00185 0.30588 29 A13 -0.05912 -0.00255 0.00083 0.34420 30 A14 -0.03046 0.02437 0.00019 0.34436 31 A15 0.02314 -0.00441 0.00001 0.34437 32 A16 -0.10056 0.08828 -0.00036 0.34439 33 A17 -0.02589 0.02718 0.00003 0.34441 34 A18 -0.07080 0.00158 -0.00054 0.34443 35 A19 0.03644 -0.01705 0.00047 0.34446 36 A20 0.04858 -0.03398 0.00010 0.34499 37 A21 0.01472 -0.00823 -0.00016 0.34599 38 A22 0.00002 -0.05549 -0.00172 0.37988 39 A23 0.00851 0.02298 0.00092 0.38757 40 A24 0.01459 0.01883 -0.00011 0.39291 41 A25 0.06516 -0.06123 0.00071 0.41353 42 A26 -0.01388 -0.01704 -0.00639 0.49739 43 A27 0.06908 -0.05786 0.000001000.00000 44 A28 0.00049 0.02557 0.000001000.00000 45 A29 -0.04555 0.03178 0.000001000.00000 46 A30 -0.01664 0.01228 0.000001000.00000 47 D1 -0.00060 -0.00755 0.000001000.00000 48 D2 0.02766 -0.01612 0.000001000.00000 49 D3 0.13587 -0.11302 0.000001000.00000 50 D4 0.16413 -0.12159 0.000001000.00000 51 D5 -0.05857 0.04933 0.000001000.00000 52 D6 -0.03031 0.04076 0.000001000.00000 53 D7 0.01095 -0.00446 0.000001000.00000 54 D8 0.00225 -0.01455 0.000001000.00000 55 D9 0.01307 -0.01567 0.000001000.00000 56 D10 -0.01055 0.02398 0.000001000.00000 57 D11 -0.01924 0.01389 0.000001000.00000 58 D12 -0.00842 0.01277 0.000001000.00000 59 D13 0.01162 0.00780 0.000001000.00000 60 D14 0.00293 -0.00229 0.000001000.00000 61 D15 0.01375 -0.00342 0.000001000.00000 62 D16 0.12347 -0.10200 0.000001000.00000 63 D17 0.23182 -0.15217 0.000001000.00000 64 D18 0.04137 -0.02199 0.000001000.00000 65 D19 0.09225 -0.09515 0.000001000.00000 66 D20 0.20060 -0.14532 0.000001000.00000 67 D21 0.01015 -0.01514 0.000001000.00000 68 D22 -0.01793 -0.00544 0.000001000.00000 69 D23 -0.00465 -0.00027 0.000001000.00000 70 D24 -0.00388 -0.00257 0.000001000.00000 71 D25 -0.01676 -0.00683 0.000001000.00000 72 D26 -0.00347 -0.00166 0.000001000.00000 73 D27 -0.00270 -0.00396 0.000001000.00000 74 D28 -0.00689 -0.00637 0.000001000.00000 75 D29 0.00640 -0.00120 0.000001000.00000 76 D30 0.00716 -0.00350 0.000001000.00000 77 D31 -0.00916 0.04835 0.000001000.00000 78 D32 -0.07981 0.08346 0.000001000.00000 79 D33 0.06946 -0.03085 0.000001000.00000 80 D34 -0.00119 0.00427 0.000001000.00000 81 D35 -0.14538 0.09660 0.000001000.00000 82 D36 -0.21603 0.13171 0.000001000.00000 83 D37 -0.07648 0.03732 0.000001000.00000 84 D38 -0.05342 -0.01139 0.000001000.00000 85 D39 -0.18647 0.13695 0.000001000.00000 86 D40 -0.00717 0.00313 0.000001000.00000 87 D41 0.01589 -0.04558 0.000001000.00000 88 D42 -0.11716 0.10277 0.000001000.00000 RFO step: Lambda0=3.156347862D-06 Lambda=-4.36981115D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487203 RMS(Int)= 0.00021449 Iteration 2 RMS(Cart)= 0.00024721 RMS(Int)= 0.00012579 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 -0.00234 0.00000 -0.00527 -0.00524 2.60984 R2 4.01774 0.00225 0.00000 -0.01898 -0.01895 3.99879 R3 2.02989 -0.00011 0.00000 0.00012 0.00012 2.03000 R4 2.03014 0.00024 0.00000 0.00142 0.00142 2.03156 R5 2.61725 -0.00285 0.00000 -0.00261 -0.00263 2.61462 R6 2.03561 -0.00080 0.00000 -0.00062 -0.00062 2.03499 R7 3.99927 0.00300 0.00000 -0.04001 -0.04004 3.95923 R8 2.02902 0.00008 0.00000 0.00079 0.00079 2.02981 R9 2.02822 0.00084 0.00000 0.00402 0.00402 2.03224 R10 2.61605 -0.00241 0.00000 -0.00103 -0.00103 2.61502 R11 2.02823 0.00075 0.00000 0.00351 0.00351 2.03174 R12 2.02891 0.00012 0.00000 0.00094 0.00094 2.02985 R13 2.61265 -0.00170 0.00000 -0.00533 -0.00534 2.60731 R14 2.03541 -0.00073 0.00000 -0.00114 -0.00114 2.03427 R15 2.03022 0.00011 0.00000 0.00064 0.00064 2.03087 R16 2.02942 0.00003 0.00000 0.00063 0.00063 2.03005 A1 1.79824 0.00092 0.00000 0.01903 0.01897 1.81721 A2 2.08979 -0.00052 0.00000 -0.00437 -0.00460 2.08520 A3 2.07211 0.00025 0.00000 0.00062 0.00073 2.07285 A4 1.75051 0.00071 0.00000 0.01210 0.01209 1.76260 A5 1.62395 -0.00180 0.00000 -0.02389 -0.02384 1.60011 A6 1.99811 0.00034 0.00000 -0.00080 -0.00074 1.99737 A7 2.11389 0.00046 0.00000 -0.00487 -0.00500 2.10888 A8 2.05273 -0.00030 0.00000 0.00128 0.00127 2.05400 A9 2.05400 -0.00031 0.00000 -0.00212 -0.00212 2.05188 A10 1.80475 0.00031 0.00000 0.01760 0.01751 1.82226 A11 2.09496 -0.00074 0.00000 -0.01376 -0.01406 2.08090 A12 2.06976 0.00007 0.00000 -0.00164 -0.00205 2.06771 A13 1.75101 0.00123 0.00000 0.01361 0.01378 1.76479 A14 1.60239 -0.00041 0.00000 0.01317 0.01319 1.61558 A15 2.00202 0.00011 0.00000 -0.00688 -0.00722 1.99480 A16 1.79970 0.00064 0.00000 0.01811 0.01806 1.81776 A17 1.60201 -0.00034 0.00000 0.01780 0.01781 1.61982 A18 1.75234 0.00101 0.00000 0.01148 0.01167 1.76401 A19 2.07255 -0.00010 0.00000 -0.00527 -0.00571 2.06684 A20 2.09433 -0.00071 0.00000 -0.01249 -0.01286 2.08147 A21 2.00210 0.00016 0.00000 -0.00580 -0.00621 1.99589 A22 2.11522 0.00042 0.00000 -0.00262 -0.00267 2.11255 A23 2.05339 -0.00041 0.00000 -0.00257 -0.00259 2.05080 A24 2.05166 -0.00019 0.00000 -0.00016 -0.00022 2.05144 A25 1.79946 0.00021 0.00000 0.00904 0.00894 1.80839 A26 1.61519 -0.00110 0.00000 -0.01233 -0.01225 1.60294 A27 1.74655 0.00115 0.00000 0.01466 0.01467 1.76122 A28 2.07597 0.00009 0.00000 -0.00324 -0.00322 2.07275 A29 2.09058 -0.00049 0.00000 -0.00292 -0.00306 2.08752 A30 1.99921 0.00027 0.00000 0.00002 0.00005 1.99926 D1 1.13856 -0.00115 0.00000 -0.03255 -0.03254 1.10602 D2 -1.62180 -0.00062 0.00000 -0.01548 -0.01545 -1.63725 D3 3.06001 0.00012 0.00000 -0.00636 -0.00640 3.05360 D4 0.29965 0.00065 0.00000 0.01071 0.01069 0.31034 D5 -0.62240 0.00036 0.00000 -0.01579 -0.01580 -0.63820 D6 2.90043 0.00088 0.00000 0.00128 0.00130 2.90172 D7 0.00272 0.00004 0.00000 -0.00178 -0.00171 0.00101 D8 -2.10062 0.00023 0.00000 0.00356 0.00366 -2.09696 D9 2.16702 0.00004 0.00000 0.00426 0.00444 2.17145 D10 -2.16187 -0.00001 0.00000 -0.00901 -0.00915 -2.17102 D11 2.01798 0.00018 0.00000 -0.00368 -0.00378 2.01420 D12 0.00244 -0.00001 0.00000 -0.00297 -0.00301 -0.00058 D13 2.10440 -0.00006 0.00000 -0.00453 -0.00460 2.09980 D14 0.00106 0.00014 0.00000 0.00080 0.00077 0.00183 D15 -2.01449 -0.00005 0.00000 0.00151 0.00154 -2.01294 D16 -1.14382 0.00135 0.00000 0.03517 0.03513 -1.10869 D17 -3.07283 -0.00006 0.00000 0.01224 0.01239 -3.06044 D18 0.59462 0.00106 0.00000 0.06069 0.06058 0.65521 D19 1.61627 0.00082 0.00000 0.01880 0.01877 1.63504 D20 -0.31274 -0.00059 0.00000 -0.00413 -0.00397 -0.31671 D21 -2.92847 0.00053 0.00000 0.04432 0.04422 -2.88424 D22 0.00206 0.00004 0.00000 -0.00274 -0.00282 -0.00075 D23 2.09803 -0.00005 0.00000 -0.00001 0.00000 2.09803 D24 -2.16877 0.00017 0.00000 -0.00066 -0.00072 -2.16949 D25 2.17499 -0.00014 0.00000 -0.00543 -0.00545 2.16954 D26 -2.01223 -0.00023 0.00000 -0.00270 -0.00263 -2.01486 D27 0.00415 -0.00002 0.00000 -0.00336 -0.00335 0.00080 D28 -2.09198 0.00004 0.00000 -0.00796 -0.00803 -2.10001 D29 0.00399 -0.00005 0.00000 -0.00522 -0.00521 -0.00122 D30 2.02037 0.00016 0.00000 -0.00588 -0.00593 2.01443 D31 1.14434 -0.00129 0.00000 -0.02444 -0.02449 1.11986 D32 -1.61450 -0.00072 0.00000 -0.00881 -0.00885 -1.62335 D33 -0.59156 -0.00123 0.00000 -0.05461 -0.05451 -0.64607 D34 2.93278 -0.00065 0.00000 -0.03899 -0.03887 2.89391 D35 3.07116 0.00008 0.00000 -0.00321 -0.00341 3.06775 D36 0.31232 0.00066 0.00000 0.01241 0.01223 0.32455 D37 -1.14614 0.00139 0.00000 0.03095 0.03093 -1.11520 D38 0.60644 0.00024 0.00000 0.02064 0.02062 0.62706 D39 -3.06387 0.00004 0.00000 0.00786 0.00790 -3.05598 D40 1.61307 0.00077 0.00000 0.01484 0.01479 1.62786 D41 -2.91754 -0.00038 0.00000 0.00452 0.00448 -2.91306 D42 -0.30467 -0.00058 0.00000 -0.00826 -0.00825 -0.31291 Item Value Threshold Converged? Maximum Force 0.003001 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.064191 0.001800 NO RMS Displacement 0.014860 0.001200 NO Predicted change in Energy=-2.206702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891500 2.387732 1.376034 2 6 0 0.648513 1.083805 1.760851 3 6 0 0.721438 0.048988 0.845328 4 6 0 -0.799599 0.465175 -0.534100 5 6 0 -1.369120 1.636473 -0.066518 6 6 0 -0.644500 2.809555 -0.016987 7 1 0 0.749749 3.182950 2.084206 8 1 0 0.055377 0.925513 2.645602 9 1 0 -2.220070 1.549125 0.586996 10 1 0 0.068883 3.009921 -0.795379 11 1 0 -1.082954 3.686021 0.423007 12 1 0 1.653178 2.576916 0.641322 13 1 0 0.454530 -0.944485 1.154394 14 1 0 1.484505 0.086889 0.088489 15 1 0 -0.109906 0.524373 -1.356758 16 1 0 -1.367117 -0.446036 -0.496510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381069 0.000000 3 C 2.404224 1.383599 0.000000 4 C 3.194473 2.783259 2.095134 0.000000 5 C 2.784915 2.777691 2.778850 1.383809 0.000000 6 C 2.116067 2.794782 3.198454 2.405739 1.379728 7 H 1.074231 2.126316 3.370065 4.079499 3.392169 8 H 2.109263 1.076871 2.110194 3.324666 3.144877 9 H 3.317787 3.134203 3.312041 2.109394 1.076488 10 H 2.403925 3.252723 3.447445 2.701529 2.117888 11 H 2.547996 3.399902 4.081935 3.371971 2.126539 12 H 1.075056 2.119452 2.701884 3.443426 3.243417 13 H 3.368047 2.125883 1.074128 2.531994 3.387872 14 H 2.702463 2.118848 1.075413 2.397467 3.250910 15 H 3.455876 3.256939 2.401314 1.075149 2.118279 16 H 4.078973 3.390997 2.531332 1.074149 2.126439 6 7 8 9 10 6 C 0.000000 7 H 2.549189 0.000000 8 H 3.335990 2.427621 0.000000 9 H 2.106158 3.705516 3.131200 0.000000 10 H 1.074689 2.964039 4.023095 3.046997 0.000000 11 H 1.074257 2.524176 3.722383 2.426159 1.807845 12 H 2.401420 1.807035 3.049137 4.007662 2.182108 13 H 4.083236 4.241158 2.424853 3.700475 4.425796 14 H 3.457846 3.756108 3.047051 4.013791 3.365906 15 H 2.702376 4.432525 4.025807 3.046488 2.554421 16 H 3.369124 4.930594 3.711806 2.425321 3.754339 11 12 13 14 15 11 H 0.000000 12 H 2.960438 0.000000 13 H 4.933596 3.755032 0.000000 14 H 4.433677 2.556229 1.805751 0.000000 15 H 3.756382 3.363588 2.963447 2.195968 0.000000 16 H 4.242659 4.422113 2.508453 2.959389 1.806184 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 -1.043323 -1.212085 -0.179046 2 6 0 -1.391744 -0.013615 0.412246 3 6 0 -1.059003 1.192088 -0.179284 4 6 0 1.036026 1.212985 -0.177600 5 6 0 1.385817 0.012973 0.416156 6 6 0 1.072653 -1.192475 -0.177537 7 1 0 -1.239944 -2.133190 0.337556 8 1 0 -1.575954 -0.014074 1.473245 9 1 0 1.555105 0.015087 1.479247 10 1 0 1.108634 -1.265897 -1.249111 11 1 0 1.284122 -2.109769 0.340036 12 1 0 -1.073360 -1.288116 -1.250990 13 1 0 -1.275628 2.107818 0.338657 14 1 0 -1.107047 1.267890 -1.250946 15 1 0 1.088824 1.288447 -1.248798 16 1 0 1.232701 2.132578 0.341499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5564419 3.8157744 2.4092000 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 229.6378902428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.000232 0.000775 -0.014373 Ang= -1.65 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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602622653 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.004147875 -0.000539849 0.004664587 2 6 -0.001141082 0.003564213 -0.000463140 3 6 0.000708493 -0.003435529 -0.001511554 4 6 0.000247471 -0.002703538 -0.001132011 5 6 0.000506981 0.001954975 0.001378104 6 6 -0.003729032 0.001662781 -0.002692498 7 1 0.000159527 0.000096107 0.000032380 8 1 0.000040029 0.000290262 -0.000458357 9 1 0.000024333 0.000045303 -0.000115554 10 1 0.000218777 -0.000222736 0.000480308 11 1 -0.000059973 -0.000008780 -0.000185845 12 1 -0.000866118 -0.000219374 -0.000204710 13 1 0.000463899 -0.000388527 0.000140528 14 1 -0.000682054 0.000170944 -0.000005633 15 1 0.000173811 -0.000142169 0.000485008 16 1 -0.000212936 -0.000124081 -0.000411615 ------------------------------------------------------------------- Cartesian Forces: Max 0.004664587 RMS 0.001510828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003614519 RMS 0.000769744 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20056 0.00579 0.01445 0.01580 0.02037 Eigenvalues --- 0.02780 0.04239 0.04942 0.05310 0.05887 Eigenvalues --- 0.06218 0.06442 0.06706 0.06887 0.07065 Eigenvalues --- 0.07917 0.08231 0.08299 0.08397 0.08679 Eigenvalues --- 0.10103 0.10384 0.14778 0.14818 0.15881 Eigenvalues --- 0.17421 0.19363 0.30548 0.34421 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34444 0.34469 Eigenvalues --- 0.34501 0.34601 0.37925 0.38793 0.39503 Eigenvalues --- 0.41374 0.498501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R1 R5 1 0.58338 -0.55603 0.18596 -0.18595 0.18384 R13 D20 D17 D39 D36 1 -0.17257 -0.14262 -0.14176 0.13856 0.13596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06089 -0.18595 0.00340 -0.20056 2 R2 -0.50315 0.58338 -0.00001 0.00579 3 R3 0.00127 -0.00423 -0.00004 0.01445 4 R4 0.00021 -0.00167 -0.00064 0.01580 5 R5 -0.06374 0.18384 0.00009 0.02037 6 R6 -0.00260 0.01195 0.00086 0.02780 7 R7 0.58704 -0.55603 -0.00003 0.04239 8 R8 -0.00790 0.00034 -0.00091 0.04942 9 R9 -0.00646 0.00105 0.00008 0.05310 10 R10 -0.06778 0.18596 -0.00080 0.05887 11 R11 -0.00650 0.00263 0.00034 0.06218 12 R12 -0.00790 0.00180 -0.00014 0.06442 13 R13 0.05250 -0.17257 0.00010 0.06706 14 R14 -0.00267 0.01211 -0.00031 0.06887 15 R15 0.00014 -0.00052 0.00012 0.07065 16 R16 0.00127 -0.00609 -0.00019 0.07917 17 A1 0.15939 -0.11951 -0.00023 0.08231 18 A2 -0.05250 0.02691 -0.00006 0.08299 19 A3 -0.02095 0.03254 0.00011 0.08397 20 A4 0.04166 -0.01242 -0.00002 0.08679 21 A5 -0.02711 -0.00309 -0.00043 0.10103 22 A6 -0.02198 0.01470 0.00002 0.10384 23 A7 -0.01833 -0.02902 -0.00007 0.14778 24 A8 -0.00290 0.01045 -0.00008 0.14818 25 A9 0.00954 0.01727 0.00042 0.15881 26 A10 -0.08243 0.10851 0.00055 0.17421 27 A11 0.05509 -0.04507 -0.00020 0.19363 28 A12 0.01457 -0.02771 0.00338 0.30548 29 A13 -0.05971 0.00911 0.00001 0.34421 30 A14 -0.02927 0.03630 -0.00004 0.34437 31 A15 0.02498 -0.01289 0.00005 0.34437 32 A16 -0.09895 0.09777 0.00000 0.34439 33 A17 -0.02554 0.04291 0.00003 0.34441 34 A18 -0.07114 0.01203 -0.00005 0.34444 35 A19 0.04027 -0.02447 -0.00080 0.34469 36 A20 0.05086 -0.04400 -0.00028 0.34501 37 A21 0.01732 -0.01597 0.00026 0.34601 38 A22 0.00031 -0.05186 -0.00255 0.37925 39 A23 0.00828 0.01893 0.00076 0.38793 40 A24 0.01493 0.01651 0.00369 0.39503 41 A25 0.06609 -0.05407 0.00109 0.41374 42 A26 -0.01529 -0.02236 0.00164 0.49850 43 A27 0.07087 -0.04804 0.000001000.00000 44 A28 0.00033 0.02331 0.000001000.00000 45 A29 -0.04750 0.03048 0.000001000.00000 46 A30 -0.01671 0.01128 0.000001000.00000 47 D1 -0.00508 -0.02903 0.000001000.00000 48 D2 0.02512 -0.02966 0.000001000.00000 49 D3 0.13381 -0.11579 0.000001000.00000 50 D4 0.16400 -0.11642 0.000001000.00000 51 D5 -0.06121 0.03509 0.000001000.00000 52 D6 -0.03102 0.03447 0.000001000.00000 53 D7 0.01174 -0.00499 0.000001000.00000 54 D8 0.00419 -0.01300 0.000001000.00000 55 D9 0.01582 -0.01335 0.000001000.00000 56 D10 -0.01333 0.01938 0.000001000.00000 57 D11 -0.02088 0.01136 0.000001000.00000 58 D12 -0.00925 0.01102 0.000001000.00000 59 D13 0.01025 0.00654 0.000001000.00000 60 D14 0.00270 -0.00148 0.000001000.00000 61 D15 0.01433 -0.00182 0.000001000.00000 62 D16 0.12694 -0.07638 0.000001000.00000 63 D17 0.23218 -0.14176 0.000001000.00000 64 D18 0.04762 0.02223 0.000001000.00000 65 D19 0.09406 -0.07725 0.000001000.00000 66 D20 0.19929 -0.14262 0.000001000.00000 67 D21 0.01474 0.02137 0.000001000.00000 68 D22 -0.01896 -0.00811 0.000001000.00000 69 D23 -0.00498 -0.00016 0.000001000.00000 70 D24 -0.00378 -0.00452 0.000001000.00000 71 D25 -0.01837 -0.00931 0.000001000.00000 72 D26 -0.00439 -0.00136 0.000001000.00000 73 D27 -0.00319 -0.00572 0.000001000.00000 74 D28 -0.00818 -0.01261 0.000001000.00000 75 D29 0.00580 -0.00466 0.000001000.00000 76 D30 0.00700 -0.00902 0.000001000.00000 77 D31 -0.01232 0.03263 0.000001000.00000 78 D32 -0.08118 0.07396 0.000001000.00000 79 D33 0.06302 -0.06849 0.000001000.00000 80 D34 -0.00584 -0.02717 0.000001000.00000 81 D35 -0.14551 0.09463 0.000001000.00000 82 D36 -0.21438 0.13596 0.000001000.00000 83 D37 -0.07246 0.05528 0.000001000.00000 84 D38 -0.05097 0.00422 0.000001000.00000 85 D39 -0.18448 0.13856 0.000001000.00000 86 D40 -0.00503 0.01447 0.000001000.00000 87 D41 0.01646 -0.03659 0.000001000.00000 88 D42 -0.11705 0.09774 0.000001000.00000 RFO step: Lambda0=5.767583395D-05 Lambda=-1.91953934D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00471788 RMS(Int)= 0.00003137 Iteration 2 RMS(Cart)= 0.00004015 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60984 -0.00057 0.00000 0.00236 0.00236 2.61221 R2 3.99879 0.00361 0.00000 0.00948 0.00948 4.00827 R3 2.03000 0.00007 0.00000 -0.00006 -0.00006 2.02994 R4 2.03156 -0.00051 0.00000 -0.00119 -0.00119 2.03037 R5 2.61462 0.00360 0.00000 0.00153 0.00153 2.61615 R6 2.03499 -0.00044 0.00000 -0.00032 -0.00032 2.03467 R7 3.95923 -0.00002 0.00000 0.02600 0.02600 3.98523 R8 2.02981 0.00028 0.00000 0.00020 0.00020 2.03000 R9 2.03224 -0.00047 0.00000 -0.00149 -0.00149 2.03075 R10 2.61502 0.00301 0.00000 0.00059 0.00058 2.61560 R11 2.03174 -0.00027 0.00000 -0.00105 -0.00105 2.03069 R12 2.02985 0.00020 0.00000 0.00005 0.00005 2.02990 R13 2.60731 0.00028 0.00000 0.00367 0.00367 2.61098 R14 2.03427 -0.00009 0.00000 0.00027 0.00027 2.03454 R15 2.03087 -0.00024 0.00000 -0.00058 -0.00058 2.03029 R16 2.03005 -0.00006 0.00000 -0.00028 -0.00028 2.02977 A1 1.81721 -0.00100 0.00000 -0.00710 -0.00708 1.81012 A2 2.08520 0.00030 0.00000 0.00346 0.00346 2.08866 A3 2.07285 0.00003 0.00000 -0.00155 -0.00156 2.07129 A4 1.76260 0.00056 0.00000 0.00005 0.00005 1.76265 A5 1.60011 -0.00018 0.00000 0.00187 0.00186 1.60196 A6 1.99737 0.00001 0.00000 0.00090 0.00090 1.99827 A7 2.10888 0.00213 0.00000 0.00637 0.00634 2.11523 A8 2.05400 -0.00106 0.00000 -0.00181 -0.00183 2.05217 A9 2.05188 -0.00086 0.00000 -0.00100 -0.00101 2.05087 A10 1.82226 -0.00041 0.00000 -0.00934 -0.00932 1.81294 A11 2.08090 0.00020 0.00000 0.00460 0.00454 2.08544 A12 2.06771 -0.00003 0.00000 0.00262 0.00255 2.07026 A13 1.76479 0.00030 0.00000 -0.00361 -0.00360 1.76119 A14 1.61558 -0.00006 0.00000 -0.00403 -0.00403 1.61156 A15 1.99480 -0.00008 0.00000 0.00221 0.00217 1.99697 A16 1.81776 -0.00025 0.00000 -0.00782 -0.00781 1.80994 A17 1.61982 -0.00034 0.00000 -0.00653 -0.00652 1.61330 A18 1.76401 0.00045 0.00000 -0.00290 -0.00289 1.76112 A19 2.06684 0.00022 0.00000 0.00341 0.00335 2.07019 A20 2.08147 -0.00006 0.00000 0.00420 0.00414 2.08562 A21 1.99589 -0.00008 0.00000 0.00185 0.00180 1.99770 A22 2.11255 0.00166 0.00000 0.00504 0.00504 2.11759 A23 2.05080 -0.00074 0.00000 -0.00068 -0.00071 2.05009 A24 2.05144 -0.00077 0.00000 -0.00090 -0.00092 2.05052 A25 1.80839 -0.00042 0.00000 -0.00392 -0.00391 1.80448 A26 1.60294 -0.00030 0.00000 0.00019 0.00018 1.60312 A27 1.76122 0.00040 0.00000 0.00065 0.00065 1.76187 A28 2.07275 0.00011 0.00000 0.00018 0.00018 2.07293 A29 2.08752 0.00005 0.00000 0.00130 0.00129 2.08881 A30 1.99926 0.00001 0.00000 0.00018 0.00018 1.99944 D1 1.10602 -0.00006 0.00000 0.01382 0.01383 1.11985 D2 -1.63725 -0.00042 0.00000 0.00424 0.00424 -1.63300 D3 3.05360 0.00008 0.00000 0.01057 0.01057 3.06418 D4 0.31034 -0.00029 0.00000 0.00099 0.00098 0.31132 D5 -0.63820 0.00075 0.00000 0.01640 0.01640 -0.62179 D6 2.90172 0.00039 0.00000 0.00682 0.00681 2.90854 D7 0.00101 0.00010 0.00000 -0.00069 -0.00068 0.00033 D8 -2.09696 0.00014 0.00000 -0.00023 -0.00023 -2.09718 D9 2.17145 0.00015 0.00000 -0.00055 -0.00054 2.17092 D10 -2.17102 -0.00007 0.00000 -0.00165 -0.00165 -2.17267 D11 2.01420 -0.00002 0.00000 -0.00120 -0.00120 2.01300 D12 -0.00058 -0.00002 0.00000 -0.00151 -0.00151 -0.00209 D13 2.09980 -0.00011 0.00000 -0.00302 -0.00301 2.09679 D14 0.00183 -0.00006 0.00000 -0.00256 -0.00256 -0.00072 D15 -2.01294 -0.00005 0.00000 -0.00287 -0.00287 -2.01581 D16 -1.10869 -0.00030 0.00000 -0.01241 -0.01243 -1.12112 D17 -3.06044 -0.00049 0.00000 -0.00361 -0.00360 -3.06404 D18 0.65521 -0.00063 0.00000 -0.02191 -0.02193 0.63328 D19 1.63504 0.00001 0.00000 -0.00302 -0.00303 1.63201 D20 -0.31671 -0.00018 0.00000 0.00578 0.00580 -0.31091 D21 -2.88424 -0.00031 0.00000 -0.01251 -0.01253 -2.89677 D22 -0.00075 -0.00018 0.00000 -0.00007 -0.00008 -0.00084 D23 2.09803 -0.00012 0.00000 -0.00017 -0.00016 2.09787 D24 -2.16949 -0.00021 0.00000 -0.00025 -0.00026 -2.16975 D25 2.16954 0.00000 0.00000 -0.00042 -0.00043 2.16912 D26 -2.01486 0.00007 0.00000 -0.00052 -0.00050 -2.01536 D27 0.00080 -0.00003 0.00000 -0.00061 -0.00061 0.00020 D28 -2.10001 -0.00005 0.00000 0.00037 0.00035 -2.09966 D29 -0.00122 0.00002 0.00000 0.00027 0.00027 -0.00095 D30 2.01443 -0.00008 0.00000 0.00018 0.00017 2.01460 D31 1.11986 -0.00012 0.00000 0.00893 0.00894 1.12879 D32 -1.62335 -0.00033 0.00000 -0.00041 -0.00041 -1.62376 D33 -0.64607 0.00036 0.00000 0.02019 0.02021 -0.62586 D34 2.89391 0.00015 0.00000 0.01085 0.01087 2.90477 D35 3.06775 0.00023 0.00000 0.00189 0.00187 3.06962 D36 0.32455 0.00002 0.00000 -0.00746 -0.00748 0.31707 D37 -1.11520 0.00013 0.00000 -0.01066 -0.01066 -1.12586 D38 0.62706 -0.00043 0.00000 -0.01273 -0.01272 0.61434 D39 -3.05598 -0.00010 0.00000 -0.00934 -0.00933 -3.06531 D40 1.62786 0.00035 0.00000 -0.00127 -0.00126 1.62660 D41 -2.91306 -0.00022 0.00000 -0.00333 -0.00333 -2.91638 D42 -0.31291 0.00012 0.00000 0.00006 0.00006 -0.31285 Item Value Threshold Converged? Maximum Force 0.003615 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.018726 0.001800 NO RMS Displacement 0.004722 0.001200 NO Predicted change in Energy=-6.739698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894825 2.390512 1.378163 2 6 0 0.644272 1.085277 1.758154 3 6 0 0.727130 0.045119 0.848321 4 6 0 -0.804546 0.463979 -0.539469 5 6 0 -1.367518 1.635168 -0.062859 6 6 0 -0.645855 2.812510 -0.017266 7 1 0 0.754184 3.186599 2.085528 8 1 0 0.045468 0.928769 2.639191 9 1 0 -2.216172 1.546794 0.593734 10 1 0 0.066609 3.012798 -0.796098 11 1 0 -1.084847 3.688719 0.422336 12 1 0 1.656868 2.576496 0.643937 13 1 0 0.457410 -0.948429 1.155056 14 1 0 1.486392 0.084849 0.088872 15 1 0 -0.110208 0.522472 -1.357530 16 1 0 -1.369605 -0.448715 -0.500094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382319 0.000000 3 C 2.410336 1.384409 0.000000 4 C 3.205730 2.786424 2.108895 0.000000 5 C 2.786625 2.768711 2.783173 1.384117 0.000000 6 C 2.121085 2.792826 3.208237 2.411116 1.381669 7 H 1.074198 2.129509 3.376434 4.090589 3.394720 8 H 2.109097 1.076702 2.110145 3.323016 3.129952 9 H 3.317452 3.122660 3.314041 2.109342 1.076632 10 H 2.408442 3.251651 3.456518 2.705781 2.119487 11 H 2.553047 3.398848 4.091521 3.376772 2.128941 12 H 1.074425 2.119095 2.704451 3.452787 3.245392 13 H 3.374853 2.129461 1.074232 2.541426 3.389491 14 H 2.707084 2.120501 1.074626 2.405608 3.251356 15 H 3.461744 3.254761 2.407235 1.074593 2.120164 16 H 4.088606 3.392420 2.541337 1.074175 2.129260 6 7 8 9 10 6 C 0.000000 7 H 2.553781 0.000000 8 H 3.329140 2.430354 0.000000 9 H 2.107428 3.706403 3.111409 0.000000 10 H 1.074383 2.967614 4.018063 3.048260 0.000000 11 H 1.074107 2.529895 3.716098 2.428398 1.807568 12 H 2.407369 1.807001 3.048385 4.007898 2.189289 13 H 4.090990 4.248801 2.428214 3.699900 4.432950 14 H 3.463795 3.760800 3.048375 4.012624 3.372216 15 H 2.706935 4.438400 4.020334 3.048237 2.558943 16 H 3.375282 4.940793 3.708773 2.428001 3.759309 11 12 13 14 15 11 H 0.000000 12 H 2.967010 0.000000 13 H 4.941516 3.758329 0.000000 14 H 4.439634 2.558410 1.806438 0.000000 15 H 3.760713 3.368596 2.966282 2.198345 0.000000 16 H 4.248567 4.429475 2.515396 2.964505 1.806788 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 -1.051786 -1.210974 -0.179436 2 6 0 -1.386257 -0.008275 0.414239 3 6 0 -1.061013 1.199344 -0.179445 4 6 0 1.047847 1.211472 -0.178643 5 6 0 1.382408 0.007512 0.416611 6 6 0 1.069268 -1.199549 -0.178333 7 1 0 -1.251919 -2.132092 0.335724 8 1 0 -1.562620 -0.008665 1.476399 9 1 0 1.548737 0.008856 1.480317 10 1 0 1.104940 -1.272673 -1.249631 11 1 0 1.277932 -2.117447 0.338995 12 1 0 -1.084320 -1.283696 -1.250903 13 1 0 -1.269779 2.116670 0.339113 14 1 0 -1.104828 1.274632 -1.250535 15 1 0 1.093486 1.286245 -1.249660 16 1 0 1.245576 2.130997 0.340228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378113 3.8096493 2.4026182 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 229.3825454634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000055 -0.000345 0.002098 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602704923 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.002370678 -0.001696489 0.003016267 2 6 0.000547497 0.001624645 -0.000565278 3 6 0.000078230 -0.000696935 0.000333890 4 6 -0.000334361 -0.000415683 0.000026498 5 6 0.000372719 0.001368863 -0.000514071 6 6 -0.002867998 -0.000319327 -0.001696202 7 1 -0.000024070 -0.000222186 0.000146343 8 1 0.000030059 0.000146980 -0.000322758 9 1 0.000112767 0.000049383 -0.000208590 10 1 0.000216922 -0.000150645 0.000154959 11 1 -0.000194111 -0.000131536 -0.000034308 12 1 -0.000352355 0.000018479 -0.000388899 13 1 0.000415096 0.000011840 0.000375081 14 1 -0.000256084 0.000205050 -0.000231968 15 1 0.000199227 0.000022543 0.000153399 16 1 -0.000314217 0.000185017 -0.000244363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016267 RMS 0.000873668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002893641 RMS 0.000445834 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18136 0.00562 0.00702 0.01458 0.02025 Eigenvalues --- 0.02459 0.04171 0.04527 0.05305 0.05765 Eigenvalues --- 0.06228 0.06434 0.06661 0.06895 0.07094 Eigenvalues --- 0.07905 0.08205 0.08275 0.08393 0.08664 Eigenvalues --- 0.09969 0.10323 0.14829 0.14883 0.15826 Eigenvalues --- 0.17537 0.19378 0.29018 0.34419 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34444 0.34490 Eigenvalues --- 0.34502 0.34603 0.37174 0.38689 0.39027 Eigenvalues --- 0.41352 0.504431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R10 R5 1 0.61952 -0.51998 -0.18520 0.18278 0.17990 R13 D17 A1 D20 D36 1 -0.17130 -0.15170 -0.13721 -0.12746 0.12200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06098 -0.18520 0.00211 -0.18136 2 R2 -0.50106 0.61952 0.00050 0.00562 3 R3 0.00134 -0.00496 -0.00070 0.00702 4 R4 0.00018 -0.00261 0.00002 0.01458 5 R5 -0.06342 0.17990 0.00001 0.02025 6 R6 -0.00257 0.01384 -0.00030 0.02459 7 R7 0.58993 -0.51998 -0.00020 0.04171 8 R8 -0.00779 -0.00018 -0.00041 0.04527 9 R9 -0.00651 0.00033 0.00001 0.05305 10 R10 -0.06749 0.18278 -0.00024 0.05765 11 R11 -0.00651 0.00211 0.00007 0.06228 12 R12 -0.00780 0.00134 -0.00002 0.06434 13 R13 0.05310 -0.17130 0.00004 0.06661 14 R14 -0.00258 0.01387 -0.00009 0.06895 15 R15 0.00017 -0.00104 0.00008 0.07094 16 R16 0.00133 -0.00680 -0.00007 0.07905 17 A1 0.15734 -0.13721 0.00011 0.08205 18 A2 -0.05153 0.03954 -0.00004 0.08275 19 A3 -0.02065 0.02715 0.00010 0.08393 20 A4 0.04170 -0.00822 0.00002 0.08664 21 A5 -0.02599 -0.01472 -0.00027 0.09969 22 A6 -0.02172 0.01950 0.00004 0.10323 23 A7 -0.01720 -0.02659 0.00025 0.14829 24 A8 -0.00325 0.01400 0.00006 0.14883 25 A9 0.00966 0.01984 -0.00038 0.15826 26 A10 -0.08399 0.09210 -0.00121 0.17537 27 A11 0.05408 -0.04054 0.00037 0.19378 28 A12 0.01375 -0.01759 0.00185 0.29018 29 A13 -0.05935 -0.00086 0.00004 0.34419 30 A14 -0.02877 0.03324 0.00001 0.34437 31 A15 0.02425 -0.00869 0.00000 0.34437 32 A16 -0.10010 0.08677 0.00004 0.34439 33 A17 -0.02488 0.03466 0.00001 0.34441 34 A18 -0.07089 0.00317 0.00001 0.34444 35 A19 0.03876 -0.01577 0.00002 0.34490 36 A20 0.05004 -0.03790 -0.00002 0.34502 37 A21 0.01636 -0.01307 0.00001 0.34603 38 A22 0.00042 -0.04972 -0.00142 0.37174 39 A23 0.00817 0.02163 0.00048 0.38689 40 A24 0.01472 0.01996 0.00069 0.39027 41 A25 0.06537 -0.06569 0.00015 0.41352 42 A26 -0.01463 -0.03241 -0.00196 0.50443 43 A27 0.07071 -0.04067 0.000001000.00000 44 A28 0.00022 0.02102 0.000001000.00000 45 A29 -0.04697 0.03767 0.000001000.00000 46 A30 -0.01660 0.01314 0.000001000.00000 47 D1 -0.00242 0.00768 0.000001000.00000 48 D2 0.02621 -0.01781 0.000001000.00000 49 D3 0.13598 -0.08048 0.000001000.00000 50 D4 0.16461 -0.10597 0.000001000.00000 51 D5 -0.05839 0.09784 0.000001000.00000 52 D6 -0.02976 0.07234 0.000001000.00000 53 D7 0.01127 -0.01372 0.000001000.00000 54 D8 0.00385 -0.01456 0.000001000.00000 55 D9 0.01521 -0.01541 0.000001000.00000 56 D10 -0.01314 0.00145 0.000001000.00000 57 D11 -0.02056 0.00061 0.000001000.00000 58 D12 -0.00920 -0.00023 0.000001000.00000 59 D13 0.00984 -0.01414 0.000001000.00000 60 D14 0.00242 -0.01498 0.000001000.00000 61 D15 0.01378 -0.01583 0.000001000.00000 62 D16 0.12413 -0.10767 0.000001000.00000 63 D17 0.23098 -0.15170 0.000001000.00000 64 D18 0.04421 -0.01891 0.000001000.00000 65 D19 0.09277 -0.08343 0.000001000.00000 66 D20 0.19961 -0.12746 0.000001000.00000 67 D21 0.01285 0.00533 0.000001000.00000 68 D22 -0.01851 -0.01157 0.000001000.00000 69 D23 -0.00473 -0.00082 0.000001000.00000 70 D24 -0.00357 -0.00572 0.000001000.00000 71 D25 -0.01805 -0.01973 0.000001000.00000 72 D26 -0.00427 -0.00899 0.000001000.00000 73 D27 -0.00311 -0.01389 0.000001000.00000 74 D28 -0.00794 -0.02105 0.000001000.00000 75 D29 0.00584 -0.01030 0.000001000.00000 76 D30 0.00700 -0.01520 0.000001000.00000 77 D31 -0.01007 0.05718 0.000001000.00000 78 D32 -0.08016 0.07542 0.000001000.00000 79 D33 0.06611 -0.03068 0.000001000.00000 80 D34 -0.00398 -0.01244 0.000001000.00000 81 D35 -0.14450 0.10376 0.000001000.00000 82 D36 -0.21459 0.12200 0.000001000.00000 83 D37 -0.07464 0.03681 0.000001000.00000 84 D38 -0.05288 -0.03395 0.000001000.00000 85 D39 -0.18631 0.11572 0.000001000.00000 86 D40 -0.00593 0.01892 0.000001000.00000 87 D41 0.01583 -0.05184 0.000001000.00000 88 D42 -0.11760 0.09783 0.000001000.00000 RFO step: Lambda0=2.454649557D-05 Lambda=-1.58691175D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00999355 RMS(Int)= 0.00010477 Iteration 2 RMS(Cart)= 0.00011383 RMS(Int)= 0.00006575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61221 -0.00160 0.00000 -0.00186 -0.00186 2.61035 R2 4.00827 0.00289 0.00000 0.03329 0.03331 4.04158 R3 2.02994 -0.00007 0.00000 -0.00090 -0.00090 2.02904 R4 2.03037 0.00002 0.00000 0.00063 0.00063 2.03100 R5 2.61615 0.00025 0.00000 -0.00796 -0.00797 2.60818 R6 2.03467 -0.00030 0.00000 0.00078 0.00078 2.03545 R7 3.98523 0.00082 0.00000 0.06559 0.06557 4.05080 R8 2.03000 -0.00001 0.00000 -0.00125 -0.00125 2.02876 R9 2.03075 -0.00001 0.00000 -0.00075 -0.00075 2.03000 R10 2.61560 0.00022 0.00000 -0.00744 -0.00744 2.60816 R11 2.03069 0.00001 0.00000 -0.00084 -0.00084 2.02985 R12 2.02990 0.00000 0.00000 -0.00107 -0.00107 2.02883 R13 2.61098 -0.00129 0.00000 -0.00167 -0.00167 2.60931 R14 2.03454 -0.00022 0.00000 0.00032 0.00032 2.03486 R15 2.03029 0.00000 0.00000 0.00016 0.00016 2.03045 R16 2.02977 -0.00004 0.00000 -0.00049 -0.00049 2.02928 A1 1.81012 -0.00022 0.00000 -0.00924 -0.00931 1.80082 A2 2.08866 -0.00011 0.00000 0.00048 0.00045 2.08911 A3 2.07129 0.00013 0.00000 0.00108 0.00107 2.07236 A4 1.76265 0.00041 0.00000 -0.00315 -0.00314 1.75951 A5 1.60196 -0.00045 0.00000 0.00218 0.00220 1.60417 A6 1.99827 0.00012 0.00000 0.00420 0.00418 2.00246 A7 2.11523 0.00056 0.00000 -0.00210 -0.00221 2.11302 A8 2.05217 -0.00030 0.00000 0.00277 0.00279 2.05496 A9 2.05087 -0.00026 0.00000 0.00334 0.00336 2.05423 A10 1.81294 0.00019 0.00000 -0.01343 -0.01351 1.79943 A11 2.08544 -0.00018 0.00000 0.00490 0.00475 2.09019 A12 2.07026 -0.00002 0.00000 0.00562 0.00534 2.07560 A13 1.76119 0.00038 0.00000 -0.00541 -0.00533 1.75585 A14 1.61156 -0.00039 0.00000 -0.01487 -0.01483 1.59672 A15 1.99697 0.00010 0.00000 0.00760 0.00741 2.00438 A16 1.80994 0.00019 0.00000 -0.01044 -0.01050 1.79944 A17 1.61330 -0.00044 0.00000 -0.01742 -0.01740 1.59590 A18 1.76112 0.00043 0.00000 -0.00608 -0.00599 1.75513 A19 2.07019 0.00009 0.00000 0.00569 0.00545 2.07563 A20 2.08562 -0.00027 0.00000 0.00564 0.00548 2.09109 A21 1.99770 0.00008 0.00000 0.00666 0.00644 2.00414 A22 2.11759 0.00034 0.00000 -0.00171 -0.00171 2.11588 A23 2.05009 -0.00020 0.00000 0.00341 0.00340 2.05349 A24 2.05052 -0.00017 0.00000 0.00186 0.00183 2.05235 A25 1.80448 0.00009 0.00000 -0.00305 -0.00311 1.80138 A26 1.60312 -0.00047 0.00000 -0.00173 -0.00171 1.60141 A27 1.76187 0.00034 0.00000 -0.00111 -0.00109 1.76077 A28 2.07293 0.00009 0.00000 0.00164 0.00164 2.07457 A29 2.08881 -0.00019 0.00000 -0.00109 -0.00110 2.08771 A30 1.99944 0.00012 0.00000 0.00269 0.00268 2.00212 D1 1.11985 -0.00039 0.00000 0.02853 0.02852 1.14837 D2 -1.63300 -0.00036 0.00000 0.01626 0.01627 -1.61674 D3 3.06418 -0.00009 0.00000 0.01829 0.01827 3.08245 D4 0.31132 -0.00006 0.00000 0.00603 0.00602 0.31735 D5 -0.62179 0.00023 0.00000 0.03108 0.03109 -0.59070 D6 2.90854 0.00026 0.00000 0.01882 0.01884 2.92738 D7 0.00033 0.00002 0.00000 -0.00706 -0.00703 -0.00669 D8 -2.09718 0.00005 0.00000 -0.00772 -0.00770 -2.10488 D9 2.17092 -0.00001 0.00000 -0.00994 -0.00992 2.16099 D10 -2.17267 0.00005 0.00000 -0.00251 -0.00251 -2.17518 D11 2.01300 0.00008 0.00000 -0.00317 -0.00318 2.00982 D12 -0.00209 0.00002 0.00000 -0.00539 -0.00540 -0.00749 D13 2.09679 -0.00001 0.00000 -0.00692 -0.00690 2.08989 D14 -0.00072 0.00001 0.00000 -0.00758 -0.00758 -0.00830 D15 -2.01581 -0.00004 0.00000 -0.00980 -0.00980 -2.02561 D16 -1.12112 0.00021 0.00000 -0.02187 -0.02183 -1.14294 D17 -3.06404 -0.00031 0.00000 -0.00805 -0.00798 -3.07202 D18 0.63328 -0.00015 0.00000 -0.04570 -0.04576 0.58752 D19 1.63201 0.00016 0.00000 -0.00973 -0.00970 1.62231 D20 -0.31091 -0.00035 0.00000 0.00408 0.00415 -0.30676 D21 -2.89677 -0.00019 0.00000 -0.03356 -0.03364 -2.93041 D22 -0.00084 -0.00010 0.00000 -0.00161 -0.00164 -0.00248 D23 2.09787 -0.00010 0.00000 -0.00300 -0.00296 2.09491 D24 -2.16975 -0.00006 0.00000 -0.00108 -0.00106 -2.17081 D25 2.16912 -0.00005 0.00000 -0.00393 -0.00397 2.16515 D26 -2.01536 -0.00006 0.00000 -0.00532 -0.00529 -2.02065 D27 0.00020 -0.00002 0.00000 -0.00339 -0.00338 -0.00319 D28 -2.09966 0.00000 0.00000 -0.00032 -0.00040 -2.10007 D29 -0.00095 0.00000 0.00000 -0.00171 -0.00172 -0.00268 D30 2.01460 0.00004 0.00000 0.00021 0.00018 2.01478 D31 1.12879 -0.00044 0.00000 0.01509 0.01504 1.14383 D32 -1.62376 -0.00031 0.00000 0.00441 0.00437 -1.61939 D33 -0.62586 -0.00006 0.00000 0.04013 0.04018 -0.58568 D34 2.90477 0.00007 0.00000 0.02944 0.02951 2.93429 D35 3.06962 0.00010 0.00000 0.00291 0.00282 3.07244 D36 0.31707 0.00023 0.00000 -0.00777 -0.00784 0.30922 D37 -1.12586 0.00051 0.00000 -0.01427 -0.01426 -1.14012 D38 0.61434 0.00004 0.00000 -0.01761 -0.01761 0.59673 D39 -3.06531 0.00011 0.00000 -0.01022 -0.01020 -3.07552 D40 1.62660 0.00037 0.00000 -0.00326 -0.00327 1.62333 D41 -2.91638 -0.00010 0.00000 -0.00659 -0.00661 -2.92299 D42 -0.31285 -0.00002 0.00000 0.00079 0.00079 -0.31206 Item Value Threshold Converged? Maximum Force 0.002894 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.033423 0.001800 NO RMS Displacement 0.009991 0.001200 NO Predicted change in Energy=-6.798654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905410 2.385891 1.380161 2 6 0 0.639470 1.085117 1.761408 3 6 0 0.740444 0.044162 0.860773 4 6 0 -0.815523 0.470312 -0.550735 5 6 0 -1.372769 1.633844 -0.060257 6 6 0 -0.652897 2.811490 -0.021493 7 1 0 0.767359 3.185193 2.083683 8 1 0 0.027781 0.933800 2.634975 9 1 0 -2.216803 1.543223 0.602232 10 1 0 0.058302 3.010595 -0.801900 11 1 0 -1.090387 3.686582 0.421190 12 1 0 1.666601 2.562753 0.642314 13 1 0 0.467256 -0.949430 1.161940 14 1 0 1.489377 0.092919 0.092207 15 1 0 -0.106099 0.532780 -1.354857 16 1 0 -1.373115 -0.446315 -0.511666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381335 0.000000 3 C 2.404304 1.380191 0.000000 4 C 3.218604 2.800177 2.143593 0.000000 5 C 2.798300 2.769237 2.800189 1.380181 0.000000 6 C 2.138712 2.798091 3.221475 2.405756 1.380786 7 H 1.073724 2.128505 3.370802 4.100762 3.403426 8 H 2.110299 1.077116 2.108823 3.327871 3.117030 9 H 3.326181 3.116384 3.325559 2.108093 1.076800 10 H 2.422651 3.258184 3.468360 2.698090 2.119774 11 H 2.568001 3.399442 4.100293 3.371139 2.127267 12 H 1.074761 2.119146 2.692359 3.458701 3.254881 13 H 3.371048 2.128004 1.073572 2.567964 3.398935 14 H 2.693987 2.119677 1.074231 2.422470 3.254163 15 H 3.455068 3.251470 2.421652 1.074149 2.119619 16 H 4.097814 3.400389 2.567350 1.073610 2.128575 6 7 8 9 10 6 C 0.000000 7 H 2.566816 0.000000 8 H 3.323532 2.433037 0.000000 9 H 2.107923 3.714294 3.088948 0.000000 10 H 1.074468 2.976547 4.015734 3.049733 0.000000 11 H 1.073849 2.542930 3.705260 2.428081 1.808976 12 H 2.425403 1.809312 3.051216 4.015206 2.207474 13 H 4.098753 4.246737 2.430951 3.705504 4.439110 14 H 3.463076 3.748258 3.051067 4.012391 3.370494 15 H 2.696177 4.429648 4.012169 3.050617 2.544083 16 H 3.372281 4.950284 3.710603 2.431222 3.752787 11 12 13 14 15 11 H 0.000000 12 H 2.985443 0.000000 13 H 4.946470 3.747515 0.000000 14 H 4.435969 2.536554 1.809849 0.000000 15 H 3.750951 3.354393 2.976566 2.198412 0.000000 16 H 4.246291 4.430128 2.537921 2.974776 1.809675 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 -1.064002 -1.206086 -0.183160 2 6 0 -1.384221 -0.006078 0.421429 3 6 0 -1.077273 1.198177 -0.178970 4 6 0 1.066299 1.206637 -0.182944 5 6 0 1.384987 0.006355 0.419269 6 6 0 1.074694 -1.199100 -0.178364 7 1 0 -1.263557 -2.129098 0.327829 8 1 0 -1.543540 -0.008177 1.486695 9 1 0 1.545362 0.008445 1.484057 10 1 0 1.110217 -1.271171 -1.249823 11 1 0 1.279312 -2.116820 0.340359 12 1 0 -1.097248 -1.269496 -1.255533 13 1 0 -1.277486 2.117604 0.337872 14 1 0 -1.107382 1.267033 -1.250569 15 1 0 1.091018 1.272834 -1.254767 16 1 0 1.260397 2.129418 0.330320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5482321 3.7642440 2.3915709 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 229.0684144397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000151 -0.000681 0.000851 Ang= 0.13 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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602723521 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000922462 0.001559213 0.000335561 2 6 0.001116804 -0.000643874 -0.000969279 3 6 -0.000672556 -0.000998016 0.001017526 4 6 -0.001021018 -0.000701424 0.000404540 5 6 0.000309624 -0.001027646 -0.001150378 6 6 0.000721893 0.001679943 0.001330145 7 1 0.000028202 0.000214703 0.000048051 8 1 0.000863171 0.000083235 -0.000347092 9 1 0.000034450 0.000049911 -0.000722843 10 1 -0.000096238 -0.000019570 0.000080701 11 1 0.000040919 0.000193588 -0.000083869 12 1 -0.000256958 0.000050319 0.000231642 13 1 0.000218168 -0.000301639 0.000060627 14 1 0.000028165 -0.000059168 0.000158143 15 1 -0.000183262 0.000018981 -0.000155048 16 1 -0.000208902 -0.000098556 -0.000238428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679943 RMS 0.000641254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920547 RMS 0.000502498 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18334 0.00899 0.01399 0.01836 0.02044 Eigenvalues --- 0.02282 0.04166 0.04410 0.05283 0.05979 Eigenvalues --- 0.06277 0.06410 0.06605 0.06934 0.07140 Eigenvalues --- 0.07875 0.08153 0.08258 0.08469 0.08663 Eigenvalues --- 0.09856 0.10226 0.14102 0.14932 0.15103 Eigenvalues --- 0.16237 0.19205 0.26147 0.34409 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34497 Eigenvalues --- 0.34507 0.34604 0.35860 0.38712 0.39067 Eigenvalues --- 0.41251 0.491891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R10 R5 1 0.61819 -0.51999 -0.18856 0.18318 0.17984 R13 D17 A1 D36 D20 1 -0.17347 -0.14313 -0.12467 0.12235 -0.11975 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06079 -0.18856 -0.00146 -0.18334 2 R2 -0.49558 0.61819 0.00010 0.00899 3 R3 0.00141 -0.00503 0.00023 0.01399 4 R4 0.00037 -0.00213 0.00076 0.01836 5 R5 -0.06373 0.17984 0.00047 0.02044 6 R6 -0.00237 0.01362 -0.00044 0.02282 7 R7 0.59607 -0.51999 -0.00057 0.04166 8 R8 -0.00773 0.00057 -0.00099 0.04410 9 R9 -0.00641 0.00213 0.00006 0.05283 10 R10 -0.06788 0.18318 0.00005 0.05979 11 R11 -0.00642 0.00390 -0.00005 0.06277 12 R12 -0.00772 0.00213 -0.00017 0.06410 13 R13 0.05346 -0.17347 0.00002 0.06605 14 R14 -0.00243 0.01349 -0.00069 0.06934 15 R15 0.00033 -0.00091 0.00010 0.07140 16 R16 0.00143 -0.00643 -0.00017 0.07875 17 A1 0.15459 -0.12467 -0.00038 0.08153 18 A2 -0.04999 0.03693 0.00005 0.08258 19 A3 -0.01998 0.02511 -0.00008 0.08469 20 A4 0.04134 0.01000 -0.00002 0.08663 21 A5 -0.02401 -0.04062 -0.00010 0.09856 22 A6 -0.02101 0.01882 -0.00036 0.10226 23 A7 -0.01623 -0.02693 0.00025 0.14102 24 A8 -0.00361 0.01586 0.00002 0.14932 25 A9 0.01024 0.01771 -0.00015 0.15103 26 A10 -0.08637 0.10208 0.00002 0.16237 27 A11 0.05189 -0.04954 -0.00020 0.19205 28 A12 0.01193 -0.01440 0.00299 0.26147 29 A13 -0.05834 0.01210 0.00017 0.34409 30 A14 -0.02889 0.03837 0.00003 0.34436 31 A15 0.02296 -0.01226 -0.00001 0.34437 32 A16 -0.10227 0.09801 0.00016 0.34438 33 A17 -0.02444 0.04397 -0.00001 0.34441 34 A18 -0.06993 0.01343 -0.00008 0.34442 35 A19 0.03559 -0.01517 0.00016 0.34497 36 A20 0.04847 -0.04637 -0.00027 0.34507 37 A21 0.01461 -0.01590 0.00012 0.34604 38 A22 -0.00041 -0.04707 -0.00169 0.35860 39 A23 0.00882 0.01917 -0.00021 0.38712 40 A24 0.01473 0.01996 -0.00094 0.39067 41 A25 0.06448 -0.05837 0.00092 0.41251 42 A26 -0.01326 -0.04702 0.00174 0.49189 43 A27 0.07004 -0.01817 0.000001000.00000 44 A28 0.00020 0.01725 0.000001000.00000 45 A29 -0.04639 0.03290 0.000001000.00000 46 A30 -0.01616 0.01260 0.000001000.00000 47 D1 0.00389 -0.01171 0.000001000.00000 48 D2 0.03001 -0.03547 0.000001000.00000 49 D3 0.13998 -0.06919 0.000001000.00000 50 D4 0.16610 -0.09295 0.000001000.00000 51 D5 -0.05313 0.10252 0.000001000.00000 52 D6 -0.02701 0.07875 0.000001000.00000 53 D7 0.00999 -0.02368 0.000001000.00000 54 D8 0.00252 -0.01799 0.000001000.00000 55 D9 0.01330 -0.01792 0.000001000.00000 56 D10 -0.01252 -0.01972 0.000001000.00000 57 D11 -0.01999 -0.01402 0.000001000.00000 58 D12 -0.00921 -0.01395 0.000001000.00000 59 D13 0.00919 -0.03106 0.000001000.00000 60 D14 0.00172 -0.02537 0.000001000.00000 61 D15 0.01250 -0.02530 0.000001000.00000 62 D16 0.11988 -0.07981 0.000001000.00000 63 D17 0.22855 -0.14313 0.000001000.00000 64 D18 0.03786 0.02205 0.000001000.00000 65 D19 0.09090 -0.05643 0.000001000.00000 66 D20 0.19957 -0.11975 0.000001000.00000 67 D21 0.00888 0.04543 0.000001000.00000 68 D22 -0.01771 -0.02112 0.000001000.00000 69 D23 -0.00444 -0.00832 0.000001000.00000 70 D24 -0.00301 -0.01341 0.000001000.00000 71 D25 -0.01786 -0.03126 0.000001000.00000 72 D26 -0.00459 -0.01845 0.000001000.00000 73 D27 -0.00317 -0.02354 0.000001000.00000 74 D28 -0.00761 -0.03394 0.000001000.00000 75 D29 0.00566 -0.02113 0.000001000.00000 76 D30 0.00708 -0.02622 0.000001000.00000 77 D31 -0.00701 0.04005 0.000001000.00000 78 D32 -0.07855 0.05864 0.000001000.00000 79 D33 0.07152 -0.06575 0.000001000.00000 80 D34 -0.00002 -0.04715 0.000001000.00000 81 D35 -0.14289 0.10375 0.000001000.00000 82 D36 -0.21443 0.12235 0.000001000.00000 83 D37 -0.07869 0.06515 0.000001000.00000 84 D38 -0.05581 -0.01996 0.000001000.00000 85 D39 -0.18897 0.11305 0.000001000.00000 86 D40 -0.00842 0.04641 0.000001000.00000 87 D41 0.01446 -0.03870 0.000001000.00000 88 D42 -0.11869 0.09431 0.000001000.00000 RFO step: Lambda0=1.163029397D-05 Lambda=-1.50245954D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00935216 RMS(Int)= 0.00005959 Iteration 2 RMS(Cart)= 0.00005992 RMS(Int)= 0.00002024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 0.00126 0.00000 0.00035 0.00035 2.61070 R2 4.04158 -0.00038 0.00000 -0.00298 -0.00297 4.03861 R3 2.02904 0.00019 0.00000 0.00051 0.00051 2.02955 R4 2.03100 -0.00033 0.00000 -0.00104 -0.00104 2.02996 R5 2.60818 0.00045 0.00000 0.00345 0.00345 2.61163 R6 2.03545 -0.00078 0.00000 -0.00199 -0.00199 2.03347 R7 4.05080 0.00104 0.00000 -0.00914 -0.00914 4.04166 R8 2.02876 0.00024 0.00000 0.00095 0.00095 2.02970 R9 2.03000 -0.00010 0.00000 -0.00003 -0.00003 2.02997 R10 2.60816 0.00029 0.00000 0.00281 0.00281 2.61097 R11 2.02985 0.00000 0.00000 0.00034 0.00034 2.03019 R12 2.02883 0.00018 0.00000 0.00079 0.00079 2.02962 R13 2.60931 0.00186 0.00000 0.00264 0.00265 2.61195 R14 2.03486 -0.00048 0.00000 -0.00108 -0.00108 2.03377 R15 2.03045 -0.00013 0.00000 -0.00040 -0.00040 2.03005 R16 2.02928 0.00011 0.00000 0.00035 0.00035 2.02963 A1 1.80082 -0.00007 0.00000 0.00292 0.00285 1.80367 A2 2.08911 0.00011 0.00000 0.00200 0.00198 2.09109 A3 2.07236 -0.00001 0.00000 -0.00102 -0.00102 2.07134 A4 1.75951 0.00033 0.00000 0.00655 0.00656 1.76607 A5 1.60417 -0.00034 0.00000 -0.01129 -0.01127 1.59290 A6 2.00246 -0.00006 0.00000 -0.00047 -0.00046 2.00200 A7 2.11302 0.00192 0.00000 0.00943 0.00940 2.12242 A8 2.05496 -0.00101 0.00000 -0.00456 -0.00454 2.05041 A9 2.05423 -0.00089 0.00000 -0.00443 -0.00441 2.04981 A10 1.79943 -0.00024 0.00000 0.00460 0.00453 1.80396 A11 2.09019 0.00011 0.00000 -0.00211 -0.00215 2.08803 A12 2.07560 -0.00010 0.00000 -0.00079 -0.00079 2.07481 A13 1.75585 0.00054 0.00000 0.00806 0.00810 1.76395 A14 1.59672 -0.00019 0.00000 -0.00239 -0.00237 1.59435 A15 2.00438 -0.00008 0.00000 -0.00237 -0.00239 2.00199 A16 1.79944 -0.00028 0.00000 0.00326 0.00320 1.80264 A17 1.59590 -0.00014 0.00000 0.00126 0.00128 1.59718 A18 1.75513 0.00062 0.00000 0.00682 0.00686 1.76199 A19 2.07563 -0.00001 0.00000 -0.00182 -0.00183 2.07380 A20 2.09109 -0.00003 0.00000 -0.00181 -0.00184 2.08926 A21 2.00414 -0.00006 0.00000 -0.00208 -0.00211 2.00203 A22 2.11588 0.00175 0.00000 0.00843 0.00840 2.12428 A23 2.05349 -0.00094 0.00000 -0.00466 -0.00465 2.04883 A24 2.05235 -0.00078 0.00000 -0.00258 -0.00257 2.04978 A25 1.80138 -0.00011 0.00000 0.00279 0.00274 1.80412 A26 1.60141 -0.00023 0.00000 -0.00843 -0.00841 1.59300 A27 1.76077 0.00032 0.00000 0.00786 0.00788 1.76865 A28 2.07457 0.00000 0.00000 -0.00079 -0.00078 2.07379 A29 2.08771 0.00006 0.00000 0.00014 0.00012 2.08782 A30 2.00212 -0.00006 0.00000 -0.00078 -0.00076 2.00136 D1 1.14837 -0.00063 0.00000 -0.00995 -0.00997 1.13840 D2 -1.61674 -0.00050 0.00000 -0.01022 -0.01022 -1.62695 D3 3.08245 -0.00023 0.00000 0.00116 0.00115 3.08360 D4 0.31735 -0.00010 0.00000 0.00090 0.00090 0.31825 D5 -0.59070 -0.00018 0.00000 0.00204 0.00204 -0.58866 D6 2.92738 -0.00005 0.00000 0.00178 0.00179 2.92918 D7 -0.00669 0.00007 0.00000 -0.00570 -0.00570 -0.01239 D8 -2.10488 0.00016 0.00000 -0.00292 -0.00292 -2.10780 D9 2.16099 0.00023 0.00000 -0.00119 -0.00116 2.15983 D10 -2.17518 -0.00015 0.00000 -0.01174 -0.01176 -2.18694 D11 2.00982 -0.00007 0.00000 -0.00896 -0.00898 2.00084 D12 -0.00749 0.00000 0.00000 -0.00723 -0.00723 -0.01472 D13 2.08989 -0.00005 0.00000 -0.00953 -0.00953 2.08036 D14 -0.00830 0.00003 0.00000 -0.00675 -0.00675 -0.01505 D15 -2.02561 0.00010 0.00000 -0.00502 -0.00500 -2.03061 D16 -1.14294 0.00067 0.00000 0.01541 0.01544 -1.12751 D17 -3.07202 0.00011 0.00000 0.00318 0.00321 -3.06881 D18 0.58752 0.00027 0.00000 0.01507 0.01507 0.60259 D19 1.62231 0.00051 0.00000 0.01565 0.01566 1.63797 D20 -0.30676 -0.00005 0.00000 0.00341 0.00343 -0.30334 D21 -2.93041 0.00012 0.00000 0.01530 0.01529 -2.91512 D22 -0.00248 -0.00011 0.00000 -0.00744 -0.00744 -0.00992 D23 2.09491 -0.00020 0.00000 -0.00843 -0.00845 2.08646 D24 -2.17081 -0.00022 0.00000 -0.00949 -0.00950 -2.18032 D25 2.16515 0.00014 0.00000 -0.00469 -0.00467 2.16048 D26 -2.02065 0.00005 0.00000 -0.00569 -0.00568 -2.02633 D27 -0.00319 0.00003 0.00000 -0.00674 -0.00673 -0.00992 D28 -2.10007 0.00008 0.00000 -0.00669 -0.00669 -2.10675 D29 -0.00268 -0.00001 0.00000 -0.00769 -0.00769 -0.01037 D30 2.01478 -0.00002 0.00000 -0.00875 -0.00875 2.00603 D31 1.14383 -0.00065 0.00000 -0.00751 -0.00753 1.13630 D32 -1.61939 -0.00056 0.00000 -0.01036 -0.01037 -1.62975 D33 -0.58568 -0.00032 0.00000 -0.01036 -0.01036 -0.59604 D34 2.93429 -0.00023 0.00000 -0.01321 -0.01319 2.92109 D35 3.07244 -0.00010 0.00000 0.00240 0.00237 3.07482 D36 0.30922 0.00000 0.00000 -0.00045 -0.00046 0.30876 D37 -1.14012 0.00051 0.00000 0.01409 0.01410 -1.12602 D38 0.59673 0.00018 0.00000 0.00548 0.00549 0.60222 D39 -3.07552 0.00016 0.00000 0.00231 0.00232 -3.07320 D40 1.62333 0.00039 0.00000 0.01650 0.01651 1.63984 D41 -2.92299 0.00005 0.00000 0.00790 0.00789 -2.91510 D42 -0.31206 0.00004 0.00000 0.00472 0.00473 -0.30733 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.034538 0.001800 NO RMS Displacement 0.009345 0.001200 NO Predicted change in Energy=-6.966600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905393 2.389348 1.380412 2 6 0 0.646590 1.086344 1.759623 3 6 0 0.735651 0.039457 0.861815 4 6 0 -0.812053 0.467054 -0.550999 5 6 0 -1.370572 1.634237 -0.066492 6 6 0 -0.655101 2.815765 -0.016149 7 1 0 0.775737 3.187047 2.087749 8 1 0 0.046058 0.935277 2.639655 9 1 0 -2.222872 1.542372 0.584207 10 1 0 0.061012 3.020897 -0.790181 11 1 0 -1.100657 3.687835 0.424904 12 1 0 1.655835 2.569408 0.633192 13 1 0 0.462740 -0.951687 1.172919 14 1 0 1.483977 0.078350 0.092119 15 1 0 -0.101231 0.527578 -1.354277 16 1 0 -1.376099 -0.446367 -0.518521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412414 1.382014 0.000000 4 C 3.221053 2.801809 2.138754 0.000000 5 C 2.800669 2.775577 2.800224 1.381668 0.000000 6 C 2.137138 2.799762 3.226902 2.413947 1.382187 7 H 1.073992 2.130093 3.378141 4.108823 3.414472 8 H 2.106768 1.076065 2.106833 3.337043 3.133468 9 H 3.337268 3.134227 3.329967 2.106042 1.076227 10 H 2.413153 3.253751 3.474653 2.709532 2.120373 11 H 2.573578 3.406186 4.107746 3.377737 2.128753 12 H 1.074208 2.118230 2.701787 3.451473 3.243955 13 H 3.376613 2.128755 1.074074 2.570956 3.403554 14 H 2.708352 2.120811 1.074215 2.415874 3.254903 15 H 3.458035 3.250820 2.418615 1.074330 2.119978 16 H 4.105172 3.410339 2.569210 1.074030 2.129149 6 7 8 9 10 6 C 0.000000 7 H 2.571291 0.000000 8 H 3.328837 2.430534 0.000000 9 H 2.107098 3.735941 3.121134 0.000000 10 H 1.074254 2.970003 4.014201 3.048131 0.000000 11 H 1.074036 2.556697 3.714385 2.426470 1.808511 12 H 2.413040 1.808808 3.047566 4.012676 2.184787 13 H 4.105746 4.250177 2.426020 3.712065 4.449334 14 H 3.475747 3.761401 3.048258 4.015750 3.385538 15 H 2.707980 4.437272 4.017388 3.047767 2.561477 16 H 3.378420 4.962332 3.729014 2.426544 3.763111 11 12 13 14 15 11 H 0.000000 12 H 2.982032 0.000000 13 H 4.952667 3.756713 0.000000 14 H 4.451906 2.554929 1.808876 0.000000 15 H 3.761856 3.347593 2.982115 2.192431 0.000000 16 H 4.249417 4.428765 2.549048 2.971237 1.808963 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 -1.060546 -1.211503 -0.183642 2 6 0 -1.387794 -0.010310 0.415228 3 6 0 -1.077577 1.200831 -0.173723 4 6 0 1.061125 1.212069 -0.183702 5 6 0 1.387708 0.010087 0.414286 6 6 0 1.076544 -1.201805 -0.173026 7 1 0 -1.267273 -2.135038 0.324103 8 1 0 -1.559773 -0.015666 1.477448 9 1 0 1.561195 0.016518 1.476418 10 1 0 1.106071 -1.281005 -1.243950 11 1 0 1.289217 -2.115416 0.350079 12 1 0 -1.078675 -1.274789 -1.255831 13 1 0 -1.286115 2.115017 0.350118 14 1 0 -1.108294 1.279943 -1.244581 15 1 0 1.084109 1.280351 -1.255614 16 1 0 1.262778 2.133867 0.329294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329925 3.7662300 2.3832752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8952965633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000108 0.000135 -0.001047 Ang= -0.12 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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602786133 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.000089637 -0.000197315 -0.000190592 2 6 0.000364995 -0.000389591 -0.000408469 3 6 -0.000176434 0.000402094 0.000406615 4 6 -0.000212001 0.000497580 0.000116726 5 6 0.000137129 0.000025876 -0.000376147 6 6 -0.000207474 -0.000543461 -0.000219135 7 1 -0.000319113 -0.000121441 -0.000070126 8 1 0.000169983 -0.000048312 0.000358195 9 1 -0.000205166 0.000095902 -0.000059834 10 1 -0.000167983 0.000069442 -0.000118621 11 1 0.000088740 -0.000109889 0.000123010 12 1 0.000386960 0.000134420 0.000336841 13 1 0.000082720 0.000105963 0.000002467 14 1 0.000067382 -0.000009888 0.000090230 15 1 -0.000086674 -0.000048345 -0.000023229 16 1 -0.000012698 0.000136964 0.000032068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543461 RMS 0.000228554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608440 RMS 0.000157996 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18244 0.00844 0.01347 0.01502 0.02008 Eigenvalues --- 0.02156 0.04181 0.04940 0.05286 0.05868 Eigenvalues --- 0.06287 0.06424 0.06627 0.06940 0.07102 Eigenvalues --- 0.07856 0.08172 0.08278 0.08416 0.08699 Eigenvalues --- 0.09929 0.10311 0.14033 0.14957 0.15120 Eigenvalues --- 0.16271 0.19281 0.26118 0.34415 0.34436 Eigenvalues --- 0.34437 0.34440 0.34441 0.34443 0.34500 Eigenvalues --- 0.34514 0.34606 0.35919 0.38720 0.39077 Eigenvalues --- 0.41304 0.496341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R10 R5 1 0.61790 -0.52079 -0.18887 0.18200 0.17832 R13 D17 D36 A1 D20 1 -0.17415 -0.14142 0.12418 -0.12307 -0.12099 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06067 -0.18887 -0.00009 -0.18244 2 R2 -0.49643 0.61790 -0.00011 0.00844 3 R3 0.00145 -0.00520 0.00021 0.01347 4 R4 0.00028 -0.00196 -0.00017 0.01502 5 R5 -0.06359 0.17832 -0.00004 0.02008 6 R6 -0.00255 0.01398 -0.00011 0.02156 7 R7 0.59574 -0.52079 0.00005 0.04181 8 R8 -0.00766 0.00053 0.00030 0.04940 9 R9 -0.00642 0.00274 -0.00011 0.05286 10 R10 -0.06730 0.18200 0.00017 0.05868 11 R11 -0.00640 0.00441 0.00001 0.06287 12 R12 -0.00766 0.00211 0.00004 0.06424 13 R13 0.05365 -0.17415 -0.00007 0.06627 14 R14 -0.00252 0.01364 -0.00007 0.06940 15 R15 0.00029 -0.00090 0.00032 0.07102 16 R16 0.00145 -0.00652 0.00005 0.07856 17 A1 0.15477 -0.12307 0.00008 0.08172 18 A2 -0.05098 0.03688 -0.00003 0.08278 19 A3 -0.01897 0.02473 0.00003 0.08416 20 A4 0.04212 0.00959 0.00004 0.08699 21 A5 -0.02540 -0.04268 0.00018 0.09929 22 A6 -0.02077 0.01947 0.00023 0.10311 23 A7 -0.01529 -0.02903 0.00057 0.14033 24 A8 -0.00376 0.01638 -0.00001 0.14957 25 A9 0.00951 0.01818 -0.00011 0.15120 26 A10 -0.08628 0.10196 -0.00041 0.16271 27 A11 0.05291 -0.05180 0.00014 0.19281 28 A12 0.01227 -0.01409 0.00009 0.26118 29 A13 -0.05820 0.01199 -0.00013 0.34415 30 A14 -0.02864 0.04064 0.00000 0.34436 31 A15 0.02323 -0.01289 -0.00001 0.34437 32 A16 -0.10184 0.09927 -0.00006 0.34440 33 A17 -0.02431 0.04529 -0.00003 0.34441 34 A18 -0.06999 0.01345 -0.00003 0.34443 35 A19 0.03616 -0.01550 -0.00010 0.34500 36 A20 0.04948 -0.04845 -0.00003 0.34514 37 A21 0.01516 -0.01661 -0.00001 0.34606 38 A22 0.00014 -0.04831 0.00020 0.35919 39 A23 0.00817 0.01951 -0.00021 0.38720 40 A24 0.01465 0.01974 -0.00021 0.39077 41 A25 0.06485 -0.05823 -0.00014 0.41304 42 A26 -0.01423 -0.04813 -0.00101 0.49634 43 A27 0.07089 -0.01801 0.000001000.00000 44 A28 0.00013 0.01689 0.000001000.00000 45 A29 -0.04694 0.03319 0.000001000.00000 46 A30 -0.01606 0.01339 0.000001000.00000 47 D1 0.00171 -0.01087 0.000001000.00000 48 D2 0.02801 -0.03168 0.000001000.00000 49 D3 0.13953 -0.06842 0.000001000.00000 50 D4 0.16583 -0.08923 0.000001000.00000 51 D5 -0.05347 0.10440 0.000001000.00000 52 D6 -0.02717 0.08360 0.000001000.00000 53 D7 0.00948 -0.02241 0.000001000.00000 54 D8 0.00286 -0.01666 0.000001000.00000 55 D9 0.01414 -0.01705 0.000001000.00000 56 D10 -0.01461 -0.01751 0.000001000.00000 57 D11 -0.02123 -0.01176 0.000001000.00000 58 D12 -0.00995 -0.01215 0.000001000.00000 59 D13 0.00754 -0.02883 0.000001000.00000 60 D14 0.00091 -0.02307 0.000001000.00000 61 D15 0.01219 -0.02346 0.000001000.00000 62 D16 0.12051 -0.07951 0.000001000.00000 63 D17 0.22840 -0.14142 0.000001000.00000 64 D18 0.03902 0.02499 0.000001000.00000 65 D19 0.09149 -0.05907 0.000001000.00000 66 D20 0.19938 -0.12099 0.000001000.00000 67 D21 0.01000 0.04543 0.000001000.00000 68 D22 -0.01834 -0.01947 0.000001000.00000 69 D23 -0.00475 -0.00593 0.000001000.00000 70 D24 -0.00324 -0.01104 0.000001000.00000 71 D25 -0.01896 -0.03083 0.000001000.00000 72 D26 -0.00537 -0.01729 0.000001000.00000 73 D27 -0.00386 -0.02240 0.000001000.00000 74 D28 -0.00861 -0.03335 0.000001000.00000 75 D29 0.00498 -0.01981 0.000001000.00000 76 D30 0.00649 -0.02493 0.000001000.00000 77 D31 -0.00705 0.03843 0.000001000.00000 78 D32 -0.07891 0.06063 0.000001000.00000 79 D33 0.07062 -0.06943 0.000001000.00000 80 D34 -0.00124 -0.04723 0.000001000.00000 81 D35 -0.14228 0.10198 0.000001000.00000 82 D36 -0.21414 0.12418 0.000001000.00000 83 D37 -0.07695 0.06458 0.000001000.00000 84 D38 -0.05523 -0.02167 0.000001000.00000 85 D39 -0.18852 0.11216 0.000001000.00000 86 D40 -0.00638 0.04231 0.000001000.00000 87 D41 0.01534 -0.04394 0.000001000.00000 88 D42 -0.11796 0.08989 0.000001000.00000 RFO step: Lambda0=4.691080197D-08 Lambda=-1.86683669D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284892 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000493 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 2.61070 -0.00015 0.00000 -0.00020 -0.00020 2.61050 R2 4.03861 0.00038 0.00000 0.00208 0.00208 4.04068 R3 2.02955 -0.00010 0.00000 -0.00028 -0.00028 2.02927 R4 2.02996 0.00006 0.00000 0.00027 0.00027 2.03023 R5 2.61163 -0.00061 0.00000 -0.00122 -0.00122 2.61040 R6 2.03347 0.00020 0.00000 0.00102 0.00102 2.03448 R7 4.04166 0.00048 0.00000 0.00244 0.00244 4.04410 R8 2.02970 -0.00012 0.00000 -0.00032 -0.00032 2.02939 R9 2.02997 -0.00002 0.00000 0.00011 0.00011 2.03008 R10 2.61097 -0.00054 0.00000 -0.00110 -0.00110 2.60987 R11 2.03019 -0.00004 0.00000 0.00001 0.00001 2.03020 R12 2.02962 -0.00011 0.00000 -0.00029 -0.00029 2.02934 R13 2.61195 -0.00050 0.00000 -0.00122 -0.00122 2.61074 R14 2.03377 0.00012 0.00000 0.00062 0.00062 2.03439 R15 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R16 2.02963 -0.00008 0.00000 -0.00018 -0.00018 2.02946 A1 1.80367 0.00002 0.00000 0.00096 0.00096 1.80463 A2 2.09109 -0.00006 0.00000 -0.00162 -0.00162 2.08947 A3 2.07134 0.00001 0.00000 0.00094 0.00094 2.07227 A4 1.76607 -0.00009 0.00000 -0.00123 -0.00123 1.76484 A5 1.59290 0.00022 0.00000 0.00277 0.00277 1.59567 A6 2.00200 -0.00002 0.00000 -0.00048 -0.00048 2.00152 A7 2.12242 -0.00017 0.00000 -0.00127 -0.00127 2.12114 A8 2.05041 0.00008 0.00000 0.00129 0.00129 2.05170 A9 2.04981 0.00007 0.00000 0.00131 0.00131 2.05112 A10 1.80396 0.00007 0.00000 0.00115 0.00115 1.80510 A11 2.08803 -0.00005 0.00000 -0.00130 -0.00130 2.08673 A12 2.07481 -0.00001 0.00000 0.00008 0.00008 2.07489 A13 1.76395 0.00005 0.00000 0.00198 0.00198 1.76593 A14 1.59435 0.00000 0.00000 0.00064 0.00064 1.59499 A15 2.00199 0.00000 0.00000 -0.00068 -0.00069 2.00130 A16 1.80264 0.00011 0.00000 0.00083 0.00083 1.80347 A17 1.59718 -0.00004 0.00000 0.00117 0.00117 1.59835 A18 1.76199 0.00002 0.00000 0.00115 0.00115 1.76314 A19 2.07380 0.00001 0.00000 -0.00042 -0.00042 2.07339 A20 2.08926 -0.00007 0.00000 -0.00075 -0.00076 2.08850 A21 2.00203 0.00001 0.00000 -0.00042 -0.00042 2.00162 A22 2.12428 -0.00022 0.00000 -0.00161 -0.00162 2.12266 A23 2.04883 0.00014 0.00000 0.00172 0.00172 2.05055 A24 2.04978 0.00005 0.00000 0.00093 0.00093 2.05071 A25 1.80412 0.00016 0.00000 0.00108 0.00108 1.80520 A26 1.59300 0.00003 0.00000 0.00121 0.00121 1.59420 A27 1.76865 -0.00010 0.00000 -0.00035 -0.00035 1.76830 A28 2.07379 0.00004 0.00000 0.00105 0.00104 2.07484 A29 2.08782 -0.00010 0.00000 -0.00174 -0.00174 2.08608 A30 2.00136 0.00001 0.00000 -0.00021 -0.00021 2.00115 D1 1.13840 -0.00009 0.00000 -0.00091 -0.00091 1.13749 D2 -1.62695 -0.00004 0.00000 -0.00519 -0.00519 -1.63214 D3 3.08360 -0.00022 0.00000 -0.00255 -0.00255 3.08105 D4 0.31825 -0.00018 0.00000 -0.00683 -0.00683 0.31142 D5 -0.58866 -0.00036 0.00000 -0.00507 -0.00507 -0.59373 D6 2.92918 -0.00032 0.00000 -0.00935 -0.00935 2.91982 D7 -0.01239 0.00005 0.00000 -0.00151 -0.00151 -0.01390 D8 -2.10780 -0.00003 0.00000 -0.00312 -0.00312 -2.11092 D9 2.15983 -0.00004 0.00000 -0.00314 -0.00315 2.15668 D10 -2.18694 0.00014 0.00000 0.00042 0.00042 -2.18652 D11 2.00084 0.00006 0.00000 -0.00119 -0.00119 1.99964 D12 -0.01472 0.00006 0.00000 -0.00122 -0.00122 -0.01594 D13 2.08036 0.00013 0.00000 0.00042 0.00042 2.08078 D14 -0.01505 0.00005 0.00000 -0.00119 -0.00119 -0.01624 D15 -2.03061 0.00004 0.00000 -0.00121 -0.00121 -2.03182 D16 -1.12751 0.00008 0.00000 0.00283 0.00283 -1.12468 D17 -3.06881 -0.00001 0.00000 0.00017 0.00017 -3.06864 D18 0.60259 0.00012 0.00000 0.00430 0.00430 0.60689 D19 1.63797 0.00004 0.00000 0.00710 0.00710 1.64507 D20 -0.30334 -0.00005 0.00000 0.00445 0.00445 -0.29889 D21 -2.91512 0.00008 0.00000 0.00857 0.00857 -2.90655 D22 -0.00992 0.00001 0.00000 -0.00231 -0.00231 -0.01223 D23 2.08646 0.00003 0.00000 -0.00227 -0.00227 2.08419 D24 -2.18032 0.00003 0.00000 -0.00229 -0.00229 -2.18261 D25 2.16048 -0.00001 0.00000 -0.00245 -0.00245 2.15803 D26 -2.02633 0.00002 0.00000 -0.00241 -0.00241 -2.02874 D27 -0.00992 0.00002 0.00000 -0.00243 -0.00243 -0.01235 D28 -2.10675 0.00001 0.00000 -0.00277 -0.00277 -2.10952 D29 -0.01037 0.00003 0.00000 -0.00273 -0.00273 -0.01310 D30 2.00603 0.00004 0.00000 -0.00275 -0.00275 2.00329 D31 1.13630 -0.00009 0.00000 0.00017 0.00017 1.13647 D32 -1.62975 -0.00002 0.00000 -0.00315 -0.00315 -1.63290 D33 -0.59604 -0.00012 0.00000 -0.00158 -0.00158 -0.59762 D34 2.92109 -0.00005 0.00000 -0.00490 -0.00490 2.91620 D35 3.07482 -0.00002 0.00000 0.00182 0.00182 3.07664 D36 0.30876 0.00005 0.00000 -0.00149 -0.00150 0.30727 D37 -1.12602 0.00008 0.00000 0.00172 0.00172 -1.12430 D38 0.60222 0.00022 0.00000 0.00414 0.00414 0.60636 D39 -3.07320 0.00014 0.00000 0.00224 0.00224 -3.07096 D40 1.63984 0.00003 0.00000 0.00520 0.00520 1.64504 D41 -2.91510 0.00017 0.00000 0.00762 0.00762 -2.90748 D42 -0.30733 0.00009 0.00000 0.00572 0.00571 -0.30162 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.012417 0.001800 NO RMS Displacement 0.002849 0.001200 NO Predicted change in Energy=-9.319146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906340 2.388303 1.379335 2 6 0 0.648037 1.085953 1.760746 3 6 0 0.735202 0.039523 0.863218 4 6 0 -0.811994 0.468369 -0.551729 5 6 0 -1.371957 1.634359 -0.067683 6 6 0 -0.656120 2.814881 -0.016663 7 1 0 0.775760 3.185915 2.086370 8 1 0 0.052629 0.934723 2.644880 9 1 0 -2.227373 1.543401 0.579589 10 1 0 0.058417 3.022267 -0.791544 11 1 0 -1.102329 3.685653 0.426061 12 1 0 1.658410 2.568558 0.633594 13 1 0 0.462543 -0.950945 1.176109 14 1 0 1.484547 0.076442 0.094337 15 1 0 -0.101223 0.530196 -1.354961 16 1 0 -1.376483 -0.444684 -0.521686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381416 0.000000 3 C 2.410899 1.381366 0.000000 4 C 3.219911 2.803684 2.140046 0.000000 5 C 2.802308 2.779259 2.801821 1.381084 0.000000 6 C 2.138237 2.801642 3.226852 2.411786 1.381542 7 H 1.073841 2.128893 3.376023 4.106773 3.414669 8 H 2.107919 1.076603 2.107513 3.344155 3.142759 9 H 3.342695 3.142033 3.334508 2.106864 1.076555 10 H 2.415284 3.257475 3.477504 2.708786 2.120432 11 H 2.574218 3.406406 4.106323 3.375098 2.127038 12 H 1.074351 2.118831 2.702047 3.452344 3.247714 13 H 3.374735 2.127243 1.073904 2.573776 3.405321 14 H 2.707442 2.120326 1.074272 2.417666 3.257756 15 H 3.456026 3.252366 2.420885 1.074337 2.119204 16 H 4.104994 3.413360 2.571309 1.073879 2.128041 6 7 8 9 10 6 C 0.000000 7 H 2.571127 0.000000 8 H 3.334836 2.429551 0.000000 9 H 2.107371 3.739926 3.135972 0.000000 10 H 1.074249 2.970479 4.020806 3.048259 0.000000 11 H 1.073942 2.556087 3.718158 2.424570 1.808306 12 H 2.416725 1.808524 3.048479 4.019101 2.190171 13 H 4.105552 4.247387 2.425090 3.716618 4.452122 14 H 3.477617 3.760239 3.048329 4.020670 3.390651 15 H 2.705316 4.434490 4.023188 3.047882 2.559950 16 H 3.376201 4.961387 3.737950 2.426789 3.761849 11 12 13 14 15 11 H 0.000000 12 H 2.985406 0.000000 13 H 4.950701 3.756504 0.000000 14 H 4.452906 2.555712 1.808383 0.000000 15 H 3.759144 3.347473 2.986290 2.195683 0.000000 16 H 4.246536 4.429997 2.553591 2.972634 1.808598 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 -1.058946 -1.212102 -0.184716 2 6 0 -1.389763 -0.012439 0.415017 3 6 0 -1.080071 1.198675 -0.172747 4 6 0 1.059898 1.212424 -0.184576 5 6 0 1.389384 0.012454 0.414511 6 6 0 1.079216 -1.199253 -0.172190 7 1 0 -1.263444 -2.135616 0.323652 8 1 0 -1.568269 -0.018948 1.476698 9 1 0 1.567468 0.019515 1.476212 10 1 0 1.111121 -1.280543 -1.242884 11 1 0 1.292360 -2.111478 0.352945 12 1 0 -1.079000 -1.276308 -1.256959 13 1 0 -1.291276 2.111586 0.351902 14 1 0 -1.112500 1.279149 -1.243509 15 1 0 1.083143 1.279218 -1.256582 16 1 0 1.262085 2.134870 0.326726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384375 3.7589755 2.3818608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8695255861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000046 -0.000769 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792771 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.000023848 0.000213685 0.000097624 2 6 0.000172950 -0.000071412 -0.000101095 3 6 0.000041431 -0.000299351 0.000221132 4 6 -0.000348028 -0.000122417 -0.000166769 5 6 -0.000094662 -0.000127136 -0.000152490 6 6 -0.000048919 0.000295680 0.000069192 7 1 -0.000198266 0.000065632 0.000001394 8 1 0.000095075 0.000107905 -0.000198817 9 1 0.000176652 0.000004728 -0.000038528 10 1 0.000000954 -0.000065600 0.000008148 11 1 0.000145733 0.000097365 0.000084699 12 1 0.000060934 0.000061287 0.000145984 13 1 -0.000010116 -0.000100576 -0.000087929 14 1 -0.000148836 0.000099030 -0.000082718 15 1 0.000103709 -0.000081898 0.000125707 16 1 0.000027542 -0.000076922 0.000074465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348028 RMS 0.000133693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397732 RMS 0.000108599 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 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18166 0.00827 0.01276 0.01548 0.02002 Eigenvalues --- 0.02162 0.04178 0.04860 0.05287 0.05851 Eigenvalues --- 0.06284 0.06429 0.06626 0.06968 0.07330 Eigenvalues --- 0.07857 0.08177 0.08276 0.08531 0.08708 Eigenvalues --- 0.09920 0.10334 0.14190 0.14975 0.15151 Eigenvalues --- 0.16272 0.19268 0.26301 0.34412 0.34436 Eigenvalues --- 0.34437 0.34440 0.34441 0.34443 0.34505 Eigenvalues --- 0.34522 0.34607 0.36099 0.38731 0.39099 Eigenvalues --- 0.41340 0.503811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R10 R5 1 0.61492 -0.52379 -0.18886 0.18189 0.17791 R13 D17 D36 D20 A1 1 -0.17390 -0.14059 0.12788 -0.12781 -0.12298 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06067 -0.18886 -0.00019 -0.18166 2 R2 -0.49623 0.61492 0.00000 0.00827 3 R3 0.00142 -0.00515 0.00000 0.01276 4 R4 0.00030 -0.00206 -0.00002 0.01548 5 R5 -0.06369 0.17791 0.00000 0.02002 6 R6 -0.00246 0.01352 0.00000 0.02162 7 R7 0.59594 -0.52379 -0.00001 0.04178 8 R8 -0.00768 0.00065 0.00014 0.04860 9 R9 -0.00641 0.00300 -0.00005 0.05287 10 R10 -0.06736 0.18189 -0.00002 0.05851 11 R11 -0.00640 0.00466 0.00002 0.06284 12 R12 -0.00769 0.00223 0.00002 0.06429 13 R13 0.05353 -0.17390 -0.00004 0.06626 14 R14 -0.00247 0.01334 0.00006 0.06968 15 R15 0.00029 -0.00089 0.00015 0.07330 16 R16 0.00144 -0.00652 0.00002 0.07857 17 A1 0.15494 -0.12298 0.00003 0.08177 18 A2 -0.05107 0.03811 -0.00002 0.08276 19 A3 -0.01926 0.02431 -0.00024 0.08531 20 A4 0.04217 0.01048 -0.00008 0.08708 21 A5 -0.02529 -0.04655 0.00010 0.09920 22 A6 -0.02094 0.02042 -0.00001 0.10334 23 A7 -0.01535 -0.02970 -0.00006 0.14190 24 A8 -0.00365 0.01568 0.00002 0.14975 25 A9 0.00969 0.01702 0.00003 0.15151 26 A10 -0.08621 0.10075 -0.00003 0.16272 27 A11 0.05310 -0.05174 -0.00001 0.19268 28 A12 0.01248 -0.01393 0.00061 0.26301 29 A13 -0.05809 0.00918 0.00001 0.34412 30 A14 -0.02859 0.04246 0.00000 0.34436 31 A15 0.02338 -0.01250 0.00000 0.34437 32 A16 -0.10184 0.09961 0.00001 0.34440 33 A17 -0.02428 0.04550 0.00000 0.34441 34 A18 -0.06989 0.01176 0.00001 0.34443 35 A19 0.03638 -0.01503 0.00004 0.34505 36 A20 0.04967 -0.04895 -0.00007 0.34522 37 A21 0.01534 -0.01647 0.00001 0.34607 38 A22 -0.00006 -0.04825 -0.00047 0.36099 39 A23 0.00827 0.01817 0.00001 0.38731 40 A24 0.01464 0.01885 -0.00007 0.39099 41 A25 0.06491 -0.05919 0.00020 0.41340 42 A26 -0.01412 -0.04991 0.00047 0.50381 43 A27 0.07095 -0.01788 0.000001000.00000 44 A28 0.00011 0.01559 0.000001000.00000 45 A29 -0.04711 0.03519 0.000001000.00000 46 A30 -0.01616 0.01419 0.000001000.00000 47 D1 0.00175 -0.01083 0.000001000.00000 48 D2 0.02766 -0.02388 0.000001000.00000 49 D3 0.13927 -0.06634 0.000001000.00000 50 D4 0.16518 -0.07939 0.000001000.00000 51 D5 -0.05389 0.10945 0.000001000.00000 52 D6 -0.02798 0.09640 0.000001000.00000 53 D7 0.00926 -0.01891 0.000001000.00000 54 D8 0.00248 -0.01087 0.000001000.00000 55 D9 0.01376 -0.01165 0.000001000.00000 56 D10 -0.01452 -0.01598 0.000001000.00000 57 D11 -0.02130 -0.00794 0.000001000.00000 58 D12 -0.01003 -0.00872 0.000001000.00000 59 D13 0.00766 -0.02752 0.000001000.00000 60 D14 0.00088 -0.01948 0.000001000.00000 61 D15 0.01215 -0.02026 0.000001000.00000 62 D16 0.12076 -0.08312 0.000001000.00000 63 D17 0.22825 -0.14059 0.000001000.00000 64 D18 0.03938 0.02296 0.000001000.00000 65 D19 0.09214 -0.07034 0.000001000.00000 66 D20 0.19964 -0.12781 0.000001000.00000 67 D21 0.01076 0.03574 0.000001000.00000 68 D22 -0.01854 -0.01496 0.000001000.00000 69 D23 -0.00493 -0.00055 0.000001000.00000 70 D24 -0.00339 -0.00558 0.000001000.00000 71 D25 -0.01925 -0.02764 0.000001000.00000 72 D26 -0.00564 -0.01323 0.000001000.00000 73 D27 -0.00410 -0.01826 0.000001000.00000 74 D28 -0.00887 -0.02956 0.000001000.00000 75 D29 0.00474 -0.01516 0.000001000.00000 76 D30 0.00628 -0.02019 0.000001000.00000 77 D31 -0.00710 0.03723 0.000001000.00000 78 D32 -0.07924 0.06649 0.000001000.00000 79 D33 0.07042 -0.07123 0.000001000.00000 80 D34 -0.00172 -0.04197 0.000001000.00000 81 D35 -0.14207 0.09862 0.000001000.00000 82 D36 -0.21421 0.12788 0.000001000.00000 83 D37 -0.07690 0.06244 0.000001000.00000 84 D38 -0.05489 -0.02710 0.000001000.00000 85 D39 -0.18828 0.10942 0.000001000.00000 86 D40 -0.00605 0.03303 0.000001000.00000 87 D41 0.01596 -0.05650 0.000001000.00000 88 D42 -0.11743 0.08001 0.000001000.00000 RFO step: Lambda0=2.035161678D-07 Lambda=-4.41279861D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093781 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 0.00018 0.00000 0.00008 0.00008 2.61057 R2 4.04068 -0.00005 0.00000 0.00025 0.00025 4.04094 R3 2.02927 0.00007 0.00000 0.00019 0.00019 2.02945 R4 2.03023 -0.00005 0.00000 -0.00010 -0.00010 2.03013 R5 2.61040 0.00021 0.00000 0.00068 0.00068 2.61108 R6 2.03448 -0.00023 0.00000 -0.00047 -0.00047 2.03401 R7 4.04410 0.00006 0.00000 -0.00158 -0.00158 4.04253 R8 2.02939 0.00007 0.00000 0.00016 0.00016 2.02954 R9 2.03008 -0.00004 0.00000 -0.00010 -0.00010 2.02998 R10 2.60987 0.00014 0.00000 0.00060 0.00060 2.61047 R11 2.03020 -0.00003 0.00000 -0.00008 -0.00008 2.03012 R12 2.02934 0.00005 0.00000 0.00012 0.00012 2.02946 R13 2.61074 0.00037 0.00000 0.00050 0.00050 2.61123 R14 2.03439 -0.00016 0.00000 -0.00033 -0.00033 2.03406 R15 2.03004 -0.00002 0.00000 -0.00003 -0.00003 2.03001 R16 2.02946 0.00005 0.00000 0.00013 0.00013 2.02959 A1 1.80463 -0.00009 0.00000 -0.00057 -0.00057 1.80405 A2 2.08947 0.00006 0.00000 0.00026 0.00026 2.08973 A3 2.07227 -0.00002 0.00000 0.00018 0.00018 2.07245 A4 1.76484 -0.00004 0.00000 -0.00105 -0.00105 1.76379 A5 1.59567 0.00008 0.00000 0.00057 0.00057 1.59624 A6 2.00152 -0.00002 0.00000 0.00012 0.00012 2.00164 A7 2.12114 0.00040 0.00000 0.00116 0.00116 2.12230 A8 2.05170 -0.00023 0.00000 -0.00088 -0.00088 2.05082 A9 2.05112 -0.00017 0.00000 -0.00041 -0.00041 2.05072 A10 1.80510 -0.00007 0.00000 0.00004 0.00004 1.80514 A11 2.08673 0.00008 0.00000 0.00033 0.00032 2.08706 A12 2.07489 0.00000 0.00000 0.00027 0.00027 2.07516 A13 1.76593 -0.00002 0.00000 -0.00046 -0.00046 1.76548 A14 1.59499 -0.00007 0.00000 -0.00099 -0.00099 1.59400 A15 2.00130 -0.00001 0.00000 0.00010 0.00010 2.00140 A16 1.80347 -0.00008 0.00000 0.00000 0.00000 1.80347 A17 1.59835 -0.00011 0.00000 -0.00106 -0.00106 1.59729 A18 1.76314 0.00001 0.00000 -0.00054 -0.00054 1.76260 A19 2.07339 0.00005 0.00000 0.00014 0.00014 2.07353 A20 2.08850 0.00005 0.00000 0.00057 0.00057 2.08908 A21 2.00162 -0.00001 0.00000 0.00006 0.00006 2.00168 A22 2.12266 0.00033 0.00000 0.00072 0.00072 2.12338 A23 2.05055 -0.00017 0.00000 -0.00039 -0.00039 2.05016 A24 2.05071 -0.00017 0.00000 -0.00051 -0.00051 2.05020 A25 1.80520 -0.00003 0.00000 -0.00004 -0.00004 1.80515 A26 1.59420 0.00000 0.00000 -0.00016 -0.00016 1.59405 A27 1.76830 -0.00009 0.00000 -0.00127 -0.00127 1.76703 A28 2.07484 0.00000 0.00000 0.00004 0.00004 2.07487 A29 2.08608 0.00007 0.00000 0.00067 0.00067 2.08676 A30 2.00115 -0.00002 0.00000 0.00002 0.00002 2.00116 D1 1.13749 -0.00008 0.00000 -0.00036 -0.00036 1.13712 D2 -1.63214 -0.00002 0.00000 0.00014 0.00014 -1.63200 D3 3.08105 -0.00016 0.00000 -0.00195 -0.00195 3.07910 D4 0.31142 -0.00011 0.00000 -0.00144 -0.00144 0.30998 D5 -0.59373 -0.00011 0.00000 -0.00076 -0.00076 -0.59449 D6 2.91982 -0.00006 0.00000 -0.00026 -0.00026 2.91957 D7 -0.01390 0.00005 0.00000 0.00026 0.00026 -0.01364 D8 -2.11092 0.00005 0.00000 0.00028 0.00028 -2.11064 D9 2.15668 0.00008 0.00000 0.00045 0.00045 2.15713 D10 -2.18652 0.00003 0.00000 0.00064 0.00064 -2.18588 D11 1.99964 0.00004 0.00000 0.00066 0.00066 2.00030 D12 -0.01594 0.00006 0.00000 0.00083 0.00083 -0.01510 D13 2.08078 0.00004 0.00000 0.00051 0.00051 2.08130 D14 -0.01624 0.00004 0.00000 0.00053 0.00053 -0.01571 D15 -2.03182 0.00007 0.00000 0.00070 0.00070 -2.03112 D16 -1.12468 0.00002 0.00000 -0.00005 -0.00005 -1.12472 D17 -3.06864 0.00006 0.00000 0.00034 0.00034 -3.06830 D18 0.60689 -0.00010 0.00000 -0.00111 -0.00111 0.60578 D19 1.64507 -0.00004 0.00000 -0.00065 -0.00065 1.64442 D20 -0.29889 0.00000 0.00000 -0.00026 -0.00026 -0.29915 D21 -2.90655 -0.00017 0.00000 -0.00171 -0.00171 -2.90826 D22 -0.01223 0.00000 0.00000 -0.00008 -0.00008 -0.01231 D23 2.08419 0.00001 0.00000 -0.00024 -0.00024 2.08395 D24 -2.18261 -0.00003 0.00000 -0.00049 -0.00049 -2.18310 D25 2.15803 0.00005 0.00000 0.00010 0.00010 2.15813 D26 -2.02874 0.00006 0.00000 -0.00006 -0.00006 -2.02880 D27 -0.01235 0.00003 0.00000 -0.00031 -0.00031 -0.01266 D28 -2.10952 0.00002 0.00000 -0.00008 -0.00008 -2.10961 D29 -0.01310 0.00003 0.00000 -0.00025 -0.00025 -0.01335 D30 2.00329 0.00000 0.00000 -0.00049 -0.00049 2.00279 D31 1.13647 -0.00010 0.00000 -0.00031 -0.00031 1.13616 D32 -1.63290 -0.00003 0.00000 0.00035 0.00035 -1.63256 D33 -0.59762 0.00007 0.00000 0.00091 0.00091 -0.59671 D34 2.91620 0.00014 0.00000 0.00157 0.00157 2.91777 D35 3.07664 -0.00012 0.00000 -0.00071 -0.00071 3.07593 D36 0.30727 -0.00005 0.00000 -0.00005 -0.00005 0.30722 D37 -1.12430 0.00004 0.00000 0.00023 0.00023 -1.12407 D38 0.60636 0.00002 0.00000 0.00003 0.00003 0.60640 D39 -3.07096 0.00013 0.00000 0.00152 0.00152 -3.06944 D40 1.64504 -0.00003 0.00000 -0.00040 -0.00040 1.64464 D41 -2.90748 -0.00005 0.00000 -0.00060 -0.00060 -2.90808 D42 -0.30162 0.00006 0.00000 0.00088 0.00088 -0.30073 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.002644 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-2.104734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906549 2.388889 1.379508 2 6 0 0.648166 1.086251 1.760027 3 6 0 0.734814 0.039148 0.862680 4 6 0 -0.811951 0.467656 -0.551579 5 6 0 -1.371667 1.634236 -0.067755 6 6 0 -0.656071 2.815206 -0.016596 7 1 0 0.774408 3.186459 2.086451 8 1 0 0.052463 0.935419 2.643726 9 1 0 -2.226616 1.543318 0.579844 10 1 0 0.058557 3.022834 -0.791307 11 1 0 -1.101553 3.685914 0.427152 12 1 0 1.659018 2.569845 0.634412 13 1 0 0.461630 -0.951242 1.175648 14 1 0 1.483220 0.075717 0.092938 15 1 0 -0.100482 0.528946 -1.354178 16 1 0 -1.376079 -0.445679 -0.520997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.412029 1.381725 0.000000 4 C 3.220788 2.803235 2.139212 0.000000 5 C 2.802559 2.778633 2.801299 1.381403 0.000000 6 C 2.138371 2.801197 3.227101 2.412778 1.381805 7 H 1.073941 2.129169 3.377092 4.107022 3.414036 8 H 2.107199 1.076353 2.107375 3.343051 3.141437 9 H 3.342331 3.141037 3.333556 2.106762 1.076378 10 H 2.415246 3.256885 3.477841 2.710016 2.120677 11 H 2.573272 3.405337 4.106194 3.376236 2.127740 12 H 1.074301 2.118934 2.703827 3.454195 3.248608 13 H 3.375794 2.127833 1.073989 2.572663 3.404662 14 H 2.708980 2.120774 1.074221 2.415953 3.256559 15 H 3.456376 3.251052 2.419108 1.074295 2.119542 16 H 4.105737 3.412836 2.570115 1.073944 2.128730 6 7 8 9 10 6 C 0.000000 7 H 2.570390 0.000000 8 H 3.333607 2.428774 0.000000 9 H 2.107143 3.738439 3.134223 0.000000 10 H 1.074234 2.969968 4.019551 3.048120 0.000000 11 H 1.074011 2.553812 3.716204 2.424830 1.808362 12 H 2.417365 1.808636 3.047903 4.019315 2.190743 13 H 4.105707 4.248289 2.425316 3.715438 4.452489 14 H 3.477550 3.762077 3.048388 4.019181 3.390730 15 H 2.706435 4.434607 4.021424 3.047924 2.561561 16 H 3.377306 4.961432 3.736795 2.427215 3.763220 11 12 13 14 15 11 H 0.000000 12 H 2.984848 0.000000 13 H 4.950454 3.758288 0.000000 14 H 4.452670 2.558275 1.808467 0.000000 15 H 3.760549 3.348971 2.984451 2.192641 0.000000 16 H 4.247871 4.431723 2.551739 2.970583 1.808655 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 -1.061018 -1.211115 -0.184574 2 6 0 -1.389329 -0.010465 0.414654 3 6 0 -1.077732 1.200826 -0.172582 4 6 0 1.061421 1.211431 -0.184445 5 6 0 1.389226 0.010410 0.414194 6 6 0 1.077295 -1.201264 -0.172262 7 1 0 -1.265685 -2.134142 0.324818 8 1 0 -1.567126 -0.016975 1.476200 9 1 0 1.566912 0.017043 1.475784 10 1 0 1.108810 -1.282875 -1.242927 11 1 0 1.287892 -2.114037 0.353090 12 1 0 -1.081879 -1.276137 -1.256702 13 1 0 -1.287119 2.114003 0.352507 14 1 0 -1.109000 1.281959 -1.243278 15 1 0 1.083599 1.278527 -1.256414 16 1 0 1.264417 2.133689 0.327011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355535 3.7609813 2.3816205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8599376596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000040 0.000763 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602795319 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 0.000013542 0.000004183 0.000061499 2 6 0.000294244 -0.000154292 -0.000195359 3 6 -0.000049805 0.000007921 0.000273634 4 6 -0.000244963 0.000126251 0.000008032 5 6 0.000044307 0.000005807 -0.000247296 6 6 -0.000110899 -0.000035056 -0.000016904 7 1 -0.000133908 -0.000047603 -0.000000173 8 1 -0.000007205 0.000022619 -0.000032492 9 1 0.000046321 -0.000017057 0.000023692 10 1 0.000001463 -0.000059144 -0.000008753 11 1 0.000073369 0.000005176 0.000008677 12 1 0.000059729 0.000086540 0.000090973 13 1 0.000044355 -0.000011579 -0.000040261 14 1 -0.000022938 0.000081202 0.000001089 15 1 0.000011414 -0.000048510 0.000020841 16 1 -0.000019026 0.000033541 0.000052800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294244 RMS 0.000097273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178839 RMS 0.000051909 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 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17736 0.00916 0.01398 0.01527 0.01955 Eigenvalues --- 0.02095 0.03594 0.04186 0.05249 0.05896 Eigenvalues --- 0.06293 0.06418 0.06573 0.07007 0.07151 Eigenvalues --- 0.07848 0.07915 0.08228 0.08284 0.08696 Eigenvalues --- 0.09821 0.10404 0.14566 0.14999 0.15238 Eigenvalues --- 0.16324 0.19267 0.23870 0.34409 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34445 0.34503 Eigenvalues --- 0.34539 0.34607 0.35732 0.38753 0.39073 Eigenvalues --- 0.41289 0.520521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.61978 -0.50640 -0.19044 -0.17833 0.17626 R5 D17 D36 D20 D5 1 0.17203 -0.14449 0.13131 -0.13126 0.12584 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06065 -0.19044 -0.00014 -0.17736 2 R2 -0.49639 0.61978 0.00012 0.00916 3 R3 0.00143 -0.00695 -0.00001 0.01398 4 R4 0.00028 -0.00193 -0.00006 0.01527 5 R5 -0.06368 0.17203 0.00004 0.01955 6 R6 -0.00251 0.01608 -0.00004 0.02095 7 R7 0.59577 -0.50640 0.00016 0.03594 8 R8 -0.00768 -0.00032 -0.00001 0.04186 9 R9 -0.00643 0.00374 -0.00001 0.05249 10 R10 -0.06732 0.17626 0.00002 0.05896 11 R11 -0.00642 0.00552 0.00000 0.06293 12 R12 -0.00769 0.00142 0.00001 0.06418 13 R13 0.05358 -0.17833 -0.00003 0.06573 14 R14 -0.00251 0.01527 0.00001 0.07007 15 R15 0.00027 -0.00096 -0.00006 0.07151 16 R16 0.00144 -0.00793 -0.00003 0.07848 17 A1 0.15500 -0.11696 0.00006 0.07915 18 A2 -0.05088 0.03849 0.00000 0.08228 19 A3 -0.01924 0.01983 0.00001 0.08284 20 A4 0.04214 0.02976 0.00001 0.08696 21 A5 -0.02542 -0.06210 0.00003 0.09821 22 A6 -0.02090 0.01868 0.00002 0.10404 23 A7 -0.01533 -0.03578 -0.00007 0.14566 24 A8 -0.00369 0.02207 -0.00001 0.14999 25 A9 0.00966 0.01639 -0.00003 0.15238 26 A10 -0.08612 0.09997 -0.00013 0.16324 27 A11 0.05308 -0.05572 0.00000 0.19267 28 A12 0.01241 -0.01826 0.00026 0.23870 29 A13 -0.05815 0.01551 -0.00002 0.34409 30 A14 -0.02874 0.05817 0.00000 0.34436 31 A15 0.02329 -0.01447 0.00000 0.34437 32 A16 -0.10171 0.10134 0.00000 0.34441 33 A17 -0.02444 0.05985 -0.00001 0.34441 34 A18 -0.06996 0.02058 -0.00001 0.34445 35 A19 0.03629 -0.01482 -0.00003 0.34503 36 A20 0.04962 -0.05927 -0.00002 0.34539 37 A21 0.01521 -0.01819 0.00001 0.34607 38 A22 0.00002 -0.04939 -0.00009 0.35732 39 A23 0.00822 0.01744 -0.00004 0.38753 40 A24 0.01463 0.02111 -0.00008 0.39073 41 A25 0.06498 -0.05981 0.00004 0.41289 42 A26 -0.01428 -0.05342 -0.00023 0.52052 43 A27 0.07085 0.00289 0.000001000.00000 44 A28 0.00017 0.01407 0.000001000.00000 45 A29 -0.04698 0.02815 0.000001000.00000 46 A30 -0.01610 0.01419 0.000001000.00000 47 D1 0.00139 -0.01084 0.000001000.00000 48 D2 0.02748 -0.02292 0.000001000.00000 49 D3 0.13897 -0.03787 0.000001000.00000 50 D4 0.16506 -0.04995 0.000001000.00000 51 D5 -0.05418 0.12584 0.000001000.00000 52 D6 -0.02809 0.11377 0.000001000.00000 53 D7 0.00925 -0.01959 0.000001000.00000 54 D8 0.00245 -0.00887 0.000001000.00000 55 D9 0.01375 -0.01143 0.000001000.00000 56 D10 -0.01443 -0.02781 0.000001000.00000 57 D11 -0.02123 -0.01709 0.000001000.00000 58 D12 -0.00993 -0.01966 0.000001000.00000 59 D13 0.00772 -0.03640 0.000001000.00000 60 D14 0.00092 -0.02568 0.000001000.00000 61 D15 0.01222 -0.02824 0.000001000.00000 62 D16 0.12097 -0.08156 0.000001000.00000 63 D17 0.22853 -0.14449 0.000001000.00000 64 D18 0.03944 0.04131 0.000001000.00000 65 D19 0.09217 -0.06833 0.000001000.00000 66 D20 0.19973 -0.13126 0.000001000.00000 67 D21 0.01064 0.05454 0.000001000.00000 68 D22 -0.01857 -0.01079 0.000001000.00000 69 D23 -0.00494 0.00813 0.000001000.00000 70 D24 -0.00344 0.00561 0.000001000.00000 71 D25 -0.01926 -0.02552 0.000001000.00000 72 D26 -0.00563 -0.00661 0.000001000.00000 73 D27 -0.00413 -0.00913 0.000001000.00000 74 D28 -0.00891 -0.02517 0.000001000.00000 75 D29 0.00472 -0.00626 0.000001000.00000 76 D30 0.00622 -0.00877 0.000001000.00000 77 D31 -0.00721 0.03501 0.000001000.00000 78 D32 -0.07927 0.06257 0.000001000.00000 79 D33 0.07045 -0.09159 0.000001000.00000 80 D34 -0.00161 -0.06403 0.000001000.00000 81 D35 -0.14229 0.10375 0.000001000.00000 82 D36 -0.21435 0.13131 0.000001000.00000 83 D37 -0.07664 0.06370 0.000001000.00000 84 D38 -0.05477 -0.03088 0.000001000.00000 85 D39 -0.18807 0.08867 0.000001000.00000 86 D40 -0.00588 0.03540 0.000001000.00000 87 D41 0.01600 -0.05918 0.000001000.00000 88 D42 -0.11731 0.06037 0.000001000.00000 RFO step: Lambda0=1.038029671D-07 Lambda=-3.34253976D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171634 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 -0.00002 0.00000 -0.00010 -0.00010 2.61047 R2 4.04094 0.00007 0.00000 0.00077 0.00077 4.04171 R3 2.02945 -0.00002 0.00000 -0.00008 -0.00008 2.02937 R4 2.03013 -0.00001 0.00000 -0.00001 -0.00001 2.03012 R5 2.61108 -0.00018 0.00000 -0.00017 -0.00017 2.61091 R6 2.03401 -0.00003 0.00000 0.00016 0.00016 2.03417 R7 4.04253 0.00018 0.00000 -0.00177 -0.00177 4.04076 R8 2.02954 -0.00001 0.00000 -0.00005 -0.00005 2.02949 R9 2.02998 -0.00001 0.00000 -0.00004 -0.00004 2.02994 R10 2.61047 -0.00018 0.00000 -0.00008 -0.00008 2.61039 R11 2.03012 -0.00001 0.00000 -0.00003 -0.00003 2.03009 R12 2.02946 -0.00002 0.00000 -0.00008 -0.00008 2.02938 R13 2.61123 -0.00005 0.00000 -0.00044 -0.00044 2.61080 R14 2.03406 -0.00002 0.00000 0.00011 0.00011 2.03417 R15 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R16 2.02959 -0.00002 0.00000 -0.00013 -0.00013 2.02946 A1 1.80405 -0.00002 0.00000 -0.00034 -0.00035 1.80371 A2 2.08973 0.00000 0.00000 -0.00047 -0.00048 2.08925 A3 2.07245 0.00001 0.00000 0.00108 0.00108 2.07354 A4 1.76379 -0.00002 0.00000 -0.00188 -0.00188 1.76191 A5 1.59624 0.00003 0.00000 0.00067 0.00067 1.59691 A6 2.00164 -0.00001 0.00000 0.00026 0.00026 2.00190 A7 2.12230 0.00013 0.00000 0.00078 0.00078 2.12308 A8 2.05082 -0.00007 0.00000 -0.00056 -0.00056 2.05026 A9 2.05072 -0.00008 0.00000 -0.00068 -0.00068 2.05004 A10 1.80514 -0.00002 0.00000 -0.00008 -0.00008 1.80507 A11 2.08706 0.00002 0.00000 -0.00009 -0.00009 2.08697 A12 2.07516 -0.00002 0.00000 0.00020 0.00020 2.07536 A13 1.76548 0.00002 0.00000 -0.00063 -0.00063 1.76485 A14 1.59400 -0.00001 0.00000 0.00047 0.00047 1.59448 A15 2.00140 0.00001 0.00000 0.00003 0.00003 2.00143 A16 1.80347 0.00001 0.00000 0.00049 0.00049 1.80396 A17 1.59729 -0.00005 0.00000 -0.00017 -0.00017 1.59712 A18 1.76260 0.00002 0.00000 -0.00055 -0.00055 1.76205 A19 2.07353 0.00001 0.00000 -0.00040 -0.00040 2.07313 A20 2.08908 -0.00001 0.00000 0.00047 0.00047 2.08955 A21 2.00168 0.00001 0.00000 0.00000 0.00000 2.00167 A22 2.12338 0.00009 0.00000 -0.00056 -0.00056 2.12282 A23 2.05016 -0.00006 0.00000 0.00020 0.00020 2.05037 A24 2.05020 -0.00004 0.00000 0.00017 0.00017 2.05037 A25 1.80515 0.00002 0.00000 -0.00021 -0.00021 1.80495 A26 1.59405 -0.00001 0.00000 0.00016 0.00016 1.59421 A27 1.76703 -0.00003 0.00000 -0.00205 -0.00205 1.76498 A28 2.07487 0.00002 0.00000 0.00001 0.00001 2.07488 A29 2.08676 -0.00001 0.00000 0.00078 0.00078 2.08754 A30 2.00116 0.00001 0.00000 0.00027 0.00027 2.00144 D1 1.13712 -0.00007 0.00000 -0.00163 -0.00163 1.13550 D2 -1.63200 -0.00001 0.00000 -0.00011 -0.00011 -1.63211 D3 3.07910 -0.00010 0.00000 -0.00444 -0.00444 3.07467 D4 0.30998 -0.00004 0.00000 -0.00292 -0.00292 0.30706 D5 -0.59449 -0.00010 0.00000 -0.00257 -0.00257 -0.59706 D6 2.91957 -0.00004 0.00000 -0.00105 -0.00105 2.91851 D7 -0.01364 0.00005 0.00000 0.00294 0.00294 -0.01070 D8 -2.11064 0.00003 0.00000 0.00292 0.00292 -2.10772 D9 2.15713 0.00004 0.00000 0.00285 0.00285 2.15998 D10 -2.18588 0.00007 0.00000 0.00440 0.00439 -2.18148 D11 2.00030 0.00005 0.00000 0.00437 0.00437 2.00468 D12 -0.01510 0.00005 0.00000 0.00430 0.00430 -0.01080 D13 2.08130 0.00007 0.00000 0.00421 0.00421 2.08550 D14 -0.01571 0.00005 0.00000 0.00419 0.00419 -0.01152 D15 -2.03112 0.00005 0.00000 0.00412 0.00412 -2.02700 D16 -1.12472 0.00004 0.00000 -0.00058 -0.00058 -1.12530 D17 -3.06830 0.00002 0.00000 0.00031 0.00031 -3.06799 D18 0.60578 0.00000 0.00000 0.00001 0.00001 0.60579 D19 1.64442 -0.00002 0.00000 -0.00207 -0.00207 1.64235 D20 -0.29915 -0.00003 0.00000 -0.00119 -0.00119 -0.30034 D21 -2.90826 -0.00005 0.00000 -0.00149 -0.00149 -2.90975 D22 -0.01231 0.00002 0.00000 0.00124 0.00124 -0.01108 D23 2.08395 0.00002 0.00000 0.00086 0.00086 2.08481 D24 -2.18310 0.00002 0.00000 0.00075 0.00075 -2.18235 D25 2.15813 0.00003 0.00000 0.00084 0.00084 2.15897 D26 -2.02880 0.00003 0.00000 0.00046 0.00046 -2.02834 D27 -0.01266 0.00003 0.00000 0.00035 0.00035 -0.01230 D28 -2.10961 0.00004 0.00000 0.00091 0.00091 -2.10870 D29 -0.01335 0.00004 0.00000 0.00053 0.00053 -0.01282 D30 2.00279 0.00004 0.00000 0.00042 0.00042 2.00321 D31 1.13616 -0.00007 0.00000 -0.00026 -0.00026 1.13590 D32 -1.63256 -0.00001 0.00000 0.00026 0.00026 -1.63229 D33 -0.59671 -0.00002 0.00000 -0.00022 -0.00022 -0.59692 D34 2.91777 0.00003 0.00000 0.00030 0.00030 2.91807 D35 3.07593 -0.00005 0.00000 -0.00037 -0.00037 3.07556 D36 0.30722 0.00001 0.00000 0.00015 0.00015 0.30737 D37 -1.12407 0.00003 0.00000 -0.00145 -0.00145 -1.12552 D38 0.60640 0.00003 0.00000 -0.00138 -0.00138 0.60502 D39 -3.06944 0.00007 0.00000 0.00088 0.00088 -3.06857 D40 1.64464 -0.00003 0.00000 -0.00196 -0.00196 1.64268 D41 -2.90808 -0.00003 0.00000 -0.00189 -0.00189 -2.90997 D42 -0.30073 0.00001 0.00000 0.00036 0.00036 -0.30037 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008063 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy=-1.619080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906412 2.389148 1.380143 2 6 0 0.648631 1.086035 1.759252 3 6 0 0.735083 0.039358 0.861526 4 6 0 -0.812489 0.467450 -0.550560 5 6 0 -1.371711 1.634411 -0.067208 6 6 0 -0.655430 2.814764 -0.017671 7 1 0 0.770141 3.185918 2.087138 8 1 0 0.051974 0.934569 2.642300 9 1 0 -2.225998 1.544261 0.581471 10 1 0 0.059642 3.020661 -0.792440 11 1 0 -1.098965 3.686321 0.426196 12 1 0 1.660046 2.572539 0.636831 13 1 0 0.461921 -0.951094 1.174227 14 1 0 1.483082 0.076162 0.091431 15 1 0 -0.101753 0.528481 -1.353803 16 1 0 -1.376178 -0.446068 -0.518857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412432 1.381636 0.000000 4 C 3.221048 2.802276 2.138277 0.000000 5 C 2.802551 2.778210 2.800950 1.381360 0.000000 6 C 2.138780 2.801166 3.226358 2.412160 1.381574 7 H 1.073897 2.128798 3.377009 4.105148 3.411146 8 H 2.106871 1.076436 2.106939 3.340636 3.139760 9 H 3.341212 3.140164 3.333341 2.106899 1.076437 10 H 2.415770 3.255890 3.475628 2.708875 2.120477 11 H 2.571810 3.404792 4.105311 3.375981 2.127950 12 H 1.074295 2.119548 2.706113 3.457560 3.250739 13 H 3.375972 2.127677 1.073962 2.571241 3.404145 14 H 2.709839 2.120797 1.074200 2.415555 3.256248 15 H 3.457302 3.250393 2.418103 1.074278 2.119246 16 H 4.105468 3.411301 2.568759 1.073903 2.128943 6 7 8 9 10 6 C 0.000000 7 H 2.569092 0.000000 8 H 3.333317 2.427456 0.000000 9 H 2.107091 3.733486 3.131756 0.000000 10 H 1.074238 2.970537 4.018617 3.048202 0.000000 11 H 1.073943 2.550037 3.715900 2.425434 1.808465 12 H 2.418361 1.808744 3.048073 4.020168 2.192013 13 H 4.104970 4.247738 2.424668 3.715248 4.450219 14 H 3.476360 3.763205 3.048256 4.019046 3.387844 15 H 2.705346 4.434214 4.019624 3.047871 2.559715 16 H 3.376935 4.958753 3.733456 2.427824 3.762265 11 12 13 14 15 11 H 0.000000 12 H 2.982786 0.000000 13 H 4.949902 3.760357 0.000000 14 H 4.451099 2.561381 1.808445 0.000000 15 H 3.759625 3.353316 2.982920 2.192030 0.000000 16 H 4.248130 4.434666 2.549549 2.969941 1.808602 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 -1.062267 -1.210731 -0.183557 2 6 0 -1.389118 -0.009021 0.414220 3 6 0 -1.076231 1.201639 -0.173421 4 6 0 1.062004 1.210556 -0.183596 5 6 0 1.389033 0.009053 0.414399 6 6 0 1.076470 -1.201540 -0.173407 7 1 0 -1.264736 -2.132470 0.328944 8 1 0 -1.565694 -0.014431 1.476061 9 1 0 1.565927 0.014645 1.476187 10 1 0 1.107045 -1.281643 -1.244218 11 1 0 1.285152 -2.115404 0.350669 12 1 0 -1.084937 -1.278717 -1.255459 13 1 0 -1.284643 2.115161 0.351400 14 1 0 -1.107099 1.282544 -1.244125 15 1 0 1.084897 1.277951 -1.255513 16 1 0 1.264740 2.132618 0.328231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357174 3.7623509 2.3822031 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8801744293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000038 0.000396 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797434 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 -0.000007137 -0.000094001 0.000154662 2 6 0.000184426 0.000070064 -0.000020575 3 6 -0.000075300 -0.000084526 0.000064363 4 6 -0.000040276 -0.000069429 0.000001884 5 6 -0.000067524 0.000134882 -0.000138474 6 6 -0.000100843 0.000004909 -0.000030696 7 1 0.000010491 -0.000038844 0.000062463 8 1 0.000030058 0.000035345 -0.000051769 9 1 0.000063975 -0.000005720 -0.000026150 10 1 -0.000004343 -0.000045951 -0.000005387 11 1 -0.000012126 0.000027354 -0.000041521 12 1 0.000004222 0.000047556 0.000039878 13 1 0.000080712 -0.000033529 -0.000015699 14 1 0.000031552 0.000072569 0.000013422 15 1 -0.000014612 -0.000064359 -0.000032116 16 1 -0.000083275 0.000043681 0.000025715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184426 RMS 0.000064815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202938 RMS 0.000046912 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 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17763 0.00466 0.01547 0.01753 0.01896 Eigenvalues --- 0.02060 0.03850 0.04203 0.05251 0.05819 Eigenvalues --- 0.06288 0.06409 0.06577 0.06972 0.07138 Eigenvalues --- 0.07831 0.07876 0.08213 0.08283 0.08692 Eigenvalues --- 0.09822 0.10400 0.14350 0.14989 0.15188 Eigenvalues --- 0.16078 0.19263 0.23306 0.34410 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34446 0.34508 Eigenvalues --- 0.34538 0.34609 0.35651 0.38757 0.39085 Eigenvalues --- 0.41282 0.521921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.61983 -0.51158 -0.19167 -0.17916 0.17618 R5 D17 D20 D36 D5 1 0.17178 -0.14107 -0.13173 0.13065 0.11602 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06065 -0.19167 0.00008 -0.17763 2 R2 -0.49655 0.61983 0.00010 0.00466 3 R3 0.00140 -0.00704 0.00000 0.01547 4 R4 0.00027 -0.00241 -0.00002 0.01753 5 R5 -0.06374 0.17178 0.00004 0.01896 6 R6 -0.00251 0.01593 -0.00002 0.02060 7 R7 0.59553 -0.51158 -0.00001 0.03850 8 R8 -0.00771 -0.00033 0.00000 0.04203 9 R9 -0.00645 0.00390 0.00000 0.05251 10 R10 -0.06739 0.17618 0.00000 0.05819 11 R11 -0.00644 0.00564 0.00000 0.06288 12 R12 -0.00772 0.00135 0.00002 0.06409 13 R13 0.05350 -0.17916 0.00000 0.06577 14 R14 -0.00251 0.01488 0.00000 0.06972 15 R15 0.00026 -0.00124 -0.00002 0.07138 16 R16 0.00141 -0.00815 0.00004 0.07831 17 A1 0.15521 -0.11578 -0.00003 0.07876 18 A2 -0.05061 0.03667 0.00001 0.08213 19 A3 -0.01918 0.02189 0.00001 0.08283 20 A4 0.04207 0.02699 0.00001 0.08692 21 A5 -0.02568 -0.06128 -0.00001 0.09822 22 A6 -0.02084 0.01871 0.00001 0.10400 23 A7 -0.01548 -0.03173 0.00021 0.14350 24 A8 -0.00367 0.01897 0.00001 0.14989 25 A9 0.00964 0.01439 -0.00011 0.15188 26 A10 -0.08600 0.10169 -0.00014 0.16078 27 A11 0.05307 -0.05601 0.00004 0.19263 28 A12 0.01242 -0.01788 0.00024 0.23306 29 A13 -0.05828 0.01539 0.00001 0.34410 30 A14 -0.02882 0.05602 0.00000 0.34436 31 A15 0.02328 -0.01430 0.00000 0.34437 32 A16 -0.10153 0.10367 0.00000 0.34441 33 A17 -0.02466 0.05633 0.00000 0.34441 34 A18 -0.07002 0.02041 0.00002 0.34446 35 A19 0.03634 -0.01516 -0.00001 0.34508 36 A20 0.04963 -0.05868 0.00000 0.34538 37 A21 0.01517 -0.01787 -0.00002 0.34609 38 A22 0.00007 -0.04852 -0.00014 0.35651 39 A23 0.00819 0.01686 0.00007 0.38757 40 A24 0.01462 0.02026 0.00008 0.39085 41 A25 0.06504 -0.05884 0.00005 0.41282 42 A26 -0.01446 -0.05496 -0.00003 0.52192 43 A27 0.07069 -0.00032 0.000001000.00000 44 A28 0.00028 0.01459 0.000001000.00000 45 A29 -0.04679 0.02888 0.000001000.00000 46 A30 -0.01601 0.01458 0.000001000.00000 47 D1 0.00089 -0.01855 0.000001000.00000 48 D2 0.02729 -0.02696 0.000001000.00000 49 D3 0.13840 -0.04895 0.000001000.00000 50 D4 0.16479 -0.05736 0.000001000.00000 51 D5 -0.05474 0.11602 0.000001000.00000 52 D6 -0.02835 0.10761 0.000001000.00000 53 D7 0.00953 -0.01443 0.000001000.00000 54 D8 0.00265 -0.00397 0.000001000.00000 55 D9 0.01394 -0.00631 0.000001000.00000 56 D10 -0.01394 -0.02022 0.000001000.00000 57 D11 -0.02083 -0.00976 0.000001000.00000 58 D12 -0.00954 -0.01210 0.000001000.00000 59 D13 0.00816 -0.02878 0.000001000.00000 60 D14 0.00128 -0.01833 0.000001000.00000 61 D15 0.01256 -0.02066 0.000001000.00000 62 D16 0.12129 -0.07725 0.000001000.00000 63 D17 0.22890 -0.14107 0.000001000.00000 64 D18 0.03969 0.04427 0.000001000.00000 65 D19 0.09219 -0.06790 0.000001000.00000 66 D20 0.19980 -0.13173 0.000001000.00000 67 D21 0.01059 0.05361 0.000001000.00000 68 D22 -0.01859 -0.00948 0.000001000.00000 69 D23 -0.00495 0.00847 0.000001000.00000 70 D24 -0.00350 0.00541 0.000001000.00000 71 D25 -0.01919 -0.02400 0.000001000.00000 72 D26 -0.00555 -0.00605 0.000001000.00000 73 D27 -0.00409 -0.00911 0.000001000.00000 74 D28 -0.00888 -0.02400 0.000001000.00000 75 D29 0.00476 -0.00605 0.000001000.00000 76 D30 0.00621 -0.00911 0.000001000.00000 77 D31 -0.00748 0.03078 0.000001000.00000 78 D32 -0.07943 0.06015 0.000001000.00000 79 D33 0.07027 -0.09286 0.000001000.00000 80 D34 -0.00169 -0.06348 0.000001000.00000 81 D35 -0.14258 0.10128 0.000001000.00000 82 D36 -0.21454 0.13065 0.000001000.00000 83 D37 -0.07645 0.06549 0.000001000.00000 84 D38 -0.05471 -0.03017 0.000001000.00000 85 D39 -0.18786 0.09346 0.000001000.00000 86 D40 -0.00580 0.03543 0.000001000.00000 87 D41 0.01594 -0.06023 0.000001000.00000 88 D42 -0.11722 0.06339 0.000001000.00000 RFO step: Lambda0=3.439615426D-08 Lambda=-3.28885277D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271962 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 -0.00011 0.00000 -0.00014 -0.00014 2.61034 R2 4.04171 0.00020 0.00000 0.00035 0.00035 4.04205 R3 2.02937 0.00001 0.00000 0.00008 0.00008 2.02945 R4 2.03012 -0.00002 0.00000 -0.00008 -0.00008 2.03004 R5 2.61091 0.00004 0.00000 0.00026 0.00026 2.61118 R6 2.03417 -0.00006 0.00000 -0.00005 -0.00005 2.03412 R7 4.04076 0.00015 0.00000 -0.00083 -0.00083 4.03993 R8 2.02949 0.00001 0.00000 0.00006 0.00006 2.02956 R9 2.02994 0.00001 0.00000 0.00016 0.00016 2.03010 R10 2.61039 0.00005 0.00000 0.00048 0.00048 2.61087 R11 2.03009 0.00001 0.00000 0.00012 0.00012 2.03021 R12 2.02938 0.00001 0.00000 0.00006 0.00006 2.02944 R13 2.61080 -0.00002 0.00000 0.00004 0.00004 2.61083 R14 2.03417 -0.00007 0.00000 -0.00017 -0.00017 2.03400 R15 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R16 2.02946 0.00001 0.00000 0.00006 0.00006 2.02951 A1 1.80371 0.00000 0.00000 0.00035 0.00035 1.80405 A2 2.08925 -0.00003 0.00000 -0.00098 -0.00098 2.08827 A3 2.07354 0.00001 0.00000 0.00099 0.00099 2.07452 A4 1.76191 0.00007 0.00000 0.00008 0.00008 1.76200 A5 1.59691 -0.00003 0.00000 -0.00049 -0.00049 1.59642 A6 2.00190 0.00000 0.00000 0.00006 0.00006 2.00197 A7 2.12308 0.00011 0.00000 0.00097 0.00097 2.12405 A8 2.05026 -0.00008 0.00000 -0.00051 -0.00051 2.04975 A9 2.05004 -0.00004 0.00000 -0.00030 -0.00030 2.04974 A10 1.80507 0.00000 0.00000 -0.00010 -0.00010 1.80497 A11 2.08697 0.00000 0.00000 -0.00043 -0.00043 2.08654 A12 2.07536 -0.00002 0.00000 0.00034 0.00034 2.07570 A13 1.76485 0.00004 0.00000 -0.00027 -0.00027 1.76458 A14 1.59448 0.00000 0.00000 0.00099 0.00099 1.59547 A15 2.00143 0.00000 0.00000 -0.00019 -0.00019 2.00124 A16 1.80396 0.00000 0.00000 0.00058 0.00057 1.80453 A17 1.59712 -0.00003 0.00000 -0.00006 -0.00006 1.59706 A18 1.76205 0.00007 0.00000 0.00031 0.00031 1.76237 A19 2.07313 0.00001 0.00000 -0.00017 -0.00017 2.07296 A20 2.08955 -0.00004 0.00000 -0.00006 -0.00006 2.08949 A21 2.00167 0.00000 0.00000 -0.00022 -0.00022 2.00145 A22 2.12282 0.00009 0.00000 -0.00023 -0.00023 2.12258 A23 2.05037 -0.00005 0.00000 0.00031 0.00031 2.05068 A24 2.05037 -0.00005 0.00000 0.00011 0.00012 2.05049 A25 1.80495 0.00000 0.00000 -0.00025 -0.00025 1.80469 A26 1.59421 -0.00002 0.00000 0.00008 0.00009 1.59429 A27 1.76498 0.00004 0.00000 -0.00073 -0.00073 1.76425 A28 2.07488 0.00001 0.00000 -0.00056 -0.00056 2.07432 A29 2.08754 -0.00002 0.00000 0.00080 0.00080 2.08834 A30 2.00144 0.00001 0.00000 0.00019 0.00019 2.00163 D1 1.13550 -0.00007 0.00000 -0.00306 -0.00306 1.13244 D2 -1.63211 -0.00005 0.00000 -0.00344 -0.00344 -1.63555 D3 3.07467 0.00000 0.00000 -0.00318 -0.00318 3.07149 D4 0.30706 0.00003 0.00000 -0.00356 -0.00356 0.30350 D5 -0.59706 -0.00004 0.00000 -0.00301 -0.00301 -0.60007 D6 2.91851 -0.00002 0.00000 -0.00339 -0.00339 2.91512 D7 -0.01070 0.00003 0.00000 0.00491 0.00491 -0.00579 D8 -2.10772 0.00003 0.00000 0.00550 0.00550 -2.10222 D9 2.15998 0.00003 0.00000 0.00538 0.00538 2.16536 D10 -2.18148 0.00003 0.00000 0.00582 0.00582 -2.17566 D11 2.00468 0.00003 0.00000 0.00641 0.00641 2.01109 D12 -0.01080 0.00002 0.00000 0.00629 0.00629 -0.00451 D13 2.08550 0.00003 0.00000 0.00585 0.00585 2.09136 D14 -0.01152 0.00003 0.00000 0.00645 0.00645 -0.00507 D15 -2.02700 0.00002 0.00000 0.00632 0.00632 -2.02068 D16 -1.12530 0.00004 0.00000 -0.00085 -0.00085 -1.12615 D17 -3.06799 -0.00002 0.00000 -0.00024 -0.00024 -3.06823 D18 0.60579 0.00003 0.00000 0.00039 0.00039 0.60618 D19 1.64235 0.00001 0.00000 -0.00051 -0.00051 1.64185 D20 -0.30034 -0.00005 0.00000 0.00010 0.00010 -0.30023 D21 -2.90975 0.00000 0.00000 0.00073 0.00073 -2.90902 D22 -0.01108 0.00002 0.00000 0.00325 0.00325 -0.00782 D23 2.08481 0.00003 0.00000 0.00316 0.00316 2.08796 D24 -2.18235 0.00003 0.00000 0.00295 0.00295 -2.17939 D25 2.15897 0.00003 0.00000 0.00262 0.00263 2.16159 D26 -2.02834 0.00004 0.00000 0.00253 0.00253 -2.02581 D27 -0.01230 0.00005 0.00000 0.00233 0.00233 -0.00998 D28 -2.10870 0.00004 0.00000 0.00263 0.00263 -2.10608 D29 -0.01282 0.00005 0.00000 0.00253 0.00253 -0.01029 D30 2.00321 0.00005 0.00000 0.00233 0.00233 2.00554 D31 1.13590 -0.00008 0.00000 -0.00168 -0.00168 1.13422 D32 -1.63229 -0.00004 0.00000 -0.00228 -0.00228 -1.63457 D33 -0.59692 -0.00005 0.00000 -0.00190 -0.00190 -0.59882 D34 2.91807 -0.00001 0.00000 -0.00249 -0.00249 2.91557 D35 3.07556 -0.00001 0.00000 -0.00091 -0.00091 3.07465 D36 0.30737 0.00003 0.00000 -0.00151 -0.00151 0.30586 D37 -1.12552 0.00004 0.00000 -0.00203 -0.00203 -1.12754 D38 0.60502 0.00003 0.00000 -0.00226 -0.00226 0.60276 D39 -3.06857 0.00000 0.00000 -0.00132 -0.00132 -3.06988 D40 1.64268 0.00000 0.00000 -0.00139 -0.00139 1.64129 D41 -2.90997 -0.00001 0.00000 -0.00163 -0.00163 -2.91160 D42 -0.30037 -0.00003 0.00000 -0.00068 -0.00068 -0.30105 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.009009 0.001800 NO RMS Displacement 0.002719 0.001200 NO Predicted change in Energy=-1.626416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905263 2.389653 1.381792 2 6 0 0.649319 1.085600 1.758640 3 6 0 0.736105 0.039723 0.859801 4 6 0 -0.813855 0.466751 -0.549318 5 6 0 -1.371883 1.634995 -0.066966 6 6 0 -0.654198 2.814589 -0.019163 7 1 0 0.765374 3.184577 2.090222 8 1 0 0.053705 0.932329 2.642048 9 1 0 -2.226286 1.546740 0.581673 10 1 0 0.062134 3.017241 -0.793610 11 1 0 -1.096276 3.687984 0.422611 12 1 0 1.659923 2.576571 0.640463 13 1 0 0.464259 -0.951189 1.172304 14 1 0 1.483648 0.077470 0.089192 15 1 0 -0.104685 0.526247 -1.354144 16 1 0 -1.378141 -0.446363 -0.515569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381332 0.000000 3 C 2.413143 1.381774 0.000000 4 C 3.222127 2.801878 2.137836 0.000000 5 C 2.802463 2.778476 2.801321 1.381612 0.000000 6 C 2.138963 2.801632 3.225740 2.412239 1.381593 7 H 1.073940 2.128173 3.377114 4.104596 3.409184 8 H 2.106463 1.076410 2.106851 3.339796 3.140827 9 H 3.340253 3.141180 3.335299 2.107244 1.076349 10 H 2.416010 3.254229 3.471832 2.707773 2.120146 11 H 2.571351 3.406535 4.105918 3.376500 2.128476 12 H 1.074253 2.120055 2.708717 3.462152 3.252517 13 H 3.376329 2.127568 1.073995 2.570625 3.405225 14 H 2.711371 2.121199 1.074283 2.416144 3.256428 15 H 3.460870 3.251280 2.417682 1.074340 2.119420 16 H 4.105715 3.410210 2.568649 1.073935 2.129163 6 7 8 9 10 6 C 0.000000 7 H 2.569354 0.000000 8 H 3.335577 2.425614 0.000000 9 H 2.107108 3.729378 3.133848 0.000000 10 H 1.074228 2.973052 4.018790 3.048055 0.000000 11 H 1.073972 2.549527 3.720482 2.426345 1.808591 12 H 2.418040 1.808782 3.047919 4.020775 2.191732 13 H 4.105073 4.247093 2.424117 3.718539 4.446905 14 H 3.474758 3.764857 3.048376 4.020560 3.382645 15 H 2.705670 4.437046 4.019893 3.047948 2.558726 16 H 3.377029 4.956665 3.731155 2.428117 3.761416 11 12 13 14 15 11 H 0.000000 12 H 2.979821 0.000000 13 H 4.951691 3.762653 0.000000 14 H 4.450054 2.565244 1.808432 0.000000 15 H 3.759880 3.360972 2.981519 2.192583 0.000000 16 H 4.248819 4.438961 2.549157 2.971527 1.808554 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 -1.064064 -1.210085 -0.181541 2 6 0 -1.389311 -0.006694 0.413557 3 6 0 -1.074223 1.203029 -0.175162 4 6 0 1.063593 1.209662 -0.181636 5 6 0 1.389133 0.006579 0.414575 6 6 0 1.074877 -1.202542 -0.175397 7 1 0 -1.266394 -2.129848 0.334641 8 1 0 -1.567158 -0.010333 1.475167 9 1 0 1.566624 0.010047 1.476183 10 1 0 1.103466 -1.279627 -1.246475 11 1 0 1.283082 -2.118143 0.345892 12 1 0 -1.088254 -1.281919 -1.253117 13 1 0 -1.282297 2.117192 0.348742 14 1 0 -1.104219 1.283266 -1.246025 15 1 0 1.088347 1.279045 -1.253448 16 1 0 1.266771 2.130622 0.332065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347962 3.7623640 2.3817552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8676861548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000008 0.000671 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799546 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 0.000060473 -0.000122931 0.000259245 2 6 0.000213085 0.000076896 0.000006207 3 6 -0.000114298 -0.000053382 0.000021301 4 6 0.000074563 -0.000032375 0.000051971 5 6 0.000029416 0.000250622 -0.000205329 6 6 -0.000232521 -0.000159433 -0.000106442 7 1 0.000090032 -0.000026266 0.000034703 8 1 -0.000058427 0.000016383 -0.000075051 9 1 0.000038961 -0.000029416 0.000033183 10 1 -0.000000378 -0.000002446 -0.000004771 11 1 -0.000031878 -0.000031044 -0.000043529 12 1 -0.000024621 0.000010228 -0.000016980 13 1 0.000103063 -0.000025163 -0.000023379 14 1 -0.000020047 0.000113321 0.000039935 15 1 -0.000028857 -0.000062610 0.000014281 16 1 -0.000098566 0.000077619 0.000014655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259245 RMS 0.000095188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287640 RMS 0.000052956 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 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17845 0.00369 0.01582 0.01692 0.02017 Eigenvalues --- 0.02392 0.03779 0.04258 0.05267 0.05802 Eigenvalues --- 0.06285 0.06408 0.06587 0.06999 0.07135 Eigenvalues --- 0.07785 0.07861 0.08216 0.08283 0.08691 Eigenvalues --- 0.09815 0.10400 0.13381 0.14991 0.15083 Eigenvalues --- 0.15888 0.19268 0.22810 0.34410 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34446 0.34511 Eigenvalues --- 0.34537 0.34610 0.35539 0.38747 0.39067 Eigenvalues --- 0.41279 0.522311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.62509 -0.50925 -0.19225 -0.18036 0.17592 R5 D17 D20 D36 A1 1 0.17130 -0.13836 -0.12668 0.12380 -0.11502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06065 -0.19225 0.00023 -0.17845 2 R2 -0.49661 0.62509 0.00005 0.00369 3 R3 0.00141 -0.00710 0.00004 0.01582 4 R4 0.00026 -0.00292 -0.00006 0.01692 5 R5 -0.06374 0.17130 -0.00002 0.02017 6 R6 -0.00252 0.01600 -0.00002 0.02392 7 R7 0.59548 -0.50925 -0.00004 0.03779 8 R8 -0.00771 -0.00021 -0.00003 0.04258 9 R9 -0.00644 0.00369 0.00001 0.05267 10 R10 -0.06736 0.17592 -0.00004 0.05802 11 R11 -0.00644 0.00552 -0.00001 0.06285 12 R12 -0.00772 0.00131 0.00000 0.06408 13 R13 0.05346 -0.18036 0.00002 0.06587 14 R14 -0.00253 0.01492 0.00003 0.06999 15 R15 0.00025 -0.00149 -0.00005 0.07135 16 R16 0.00141 -0.00855 0.00005 0.07785 17 A1 0.15529 -0.11502 -0.00003 0.07861 18 A2 -0.05064 0.03375 0.00001 0.08216 19 A3 -0.01914 0.02636 0.00000 0.08283 20 A4 0.04221 0.02531 0.00001 0.08691 21 A5 -0.02588 -0.06509 -0.00003 0.09815 22 A6 -0.02082 0.01969 0.00002 0.10400 23 A7 -0.01566 -0.02481 0.00025 0.13381 24 A8 -0.00356 0.01580 -0.00002 0.14991 25 A9 0.00972 0.01166 -0.00008 0.15083 26 A10 -0.08600 0.10172 -0.00009 0.15888 27 A11 0.05310 -0.05798 0.00007 0.19268 28 A12 0.01246 -0.01523 0.00014 0.22810 29 A13 -0.05841 0.01617 -0.00003 0.34410 30 A14 -0.02868 0.05447 0.00000 0.34436 31 A15 0.02331 -0.01464 0.00001 0.34437 32 A16 -0.10143 0.10632 0.00001 0.34441 33 A17 -0.02475 0.05213 -0.00001 0.34441 34 A18 -0.07002 0.02174 -0.00004 0.34446 35 A19 0.03647 -0.01574 -0.00004 0.34511 36 A20 0.04965 -0.05797 -0.00001 0.34537 37 A21 0.01520 -0.01826 0.00002 0.34610 38 A22 0.00025 -0.04807 -0.00008 0.35539 39 A23 0.00808 0.01761 -0.00001 0.38747 40 A24 0.01452 0.02077 0.00008 0.39067 41 A25 0.06502 -0.05790 -0.00005 0.41279 42 A26 -0.01453 -0.05919 -0.00022 0.52231 43 A27 0.07066 -0.00273 0.000001000.00000 44 A28 0.00033 0.01357 0.000001000.00000 45 A29 -0.04672 0.03142 0.000001000.00000 46 A30 -0.01597 0.01566 0.000001000.00000 47 D1 0.00052 -0.02916 0.000001000.00000 48 D2 0.02692 -0.04000 0.000001000.00000 49 D3 0.13801 -0.06238 0.000001000.00000 50 D4 0.16441 -0.07322 0.000001000.00000 51 D5 -0.05513 0.10818 0.000001000.00000 52 D6 -0.02872 0.09735 0.000001000.00000 53 D7 0.01011 -0.00223 0.000001000.00000 54 D8 0.00322 0.01032 0.000001000.00000 55 D9 0.01449 0.00808 0.000001000.00000 56 D10 -0.01341 -0.00442 0.000001000.00000 57 D11 -0.02030 0.00813 0.000001000.00000 58 D12 -0.00903 0.00590 0.000001000.00000 59 D13 0.00872 -0.01292 0.000001000.00000 60 D14 0.00183 -0.00037 0.000001000.00000 61 D15 0.01309 -0.00260 0.000001000.00000 62 D16 0.12124 -0.07454 0.000001000.00000 63 D17 0.22892 -0.13836 0.000001000.00000 64 D18 0.03975 0.04613 0.000001000.00000 65 D19 0.09213 -0.06286 0.000001000.00000 66 D20 0.19981 -0.12668 0.000001000.00000 67 D21 0.01064 0.05781 0.000001000.00000 68 D22 -0.01852 -0.00457 0.000001000.00000 69 D23 -0.00479 0.01207 0.000001000.00000 70 D24 -0.00334 0.00783 0.000001000.00000 71 D25 -0.01905 -0.02098 0.000001000.00000 72 D26 -0.00531 -0.00435 0.000001000.00000 73 D27 -0.00387 -0.00858 0.000001000.00000 74 D28 -0.00876 -0.02156 0.000001000.00000 75 D29 0.00498 -0.00493 0.000001000.00000 76 D30 0.00642 -0.00917 0.000001000.00000 77 D31 -0.00768 0.02526 0.000001000.00000 78 D32 -0.07965 0.04944 0.000001000.00000 79 D33 0.07003 -0.09476 0.000001000.00000 80 D34 -0.00194 -0.07058 0.000001000.00000 81 D35 -0.14273 0.09962 0.000001000.00000 82 D36 -0.21471 0.12380 0.000001000.00000 83 D37 -0.07644 0.06344 0.000001000.00000 84 D38 -0.05483 -0.03694 0.000001000.00000 85 D39 -0.18791 0.09260 0.000001000.00000 86 D40 -0.00578 0.03863 0.000001000.00000 87 D41 0.01583 -0.06176 0.000001000.00000 88 D42 -0.11726 0.06778 0.000001000.00000 RFO step: Lambda0=3.049009003D-07 Lambda=-2.13938183D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193446 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00014 0.00000 0.00014 0.00014 2.61048 R2 4.04205 0.00029 0.00000 0.00125 0.00125 4.04331 R3 2.02945 -0.00001 0.00000 0.00000 0.00000 2.02946 R4 2.03004 0.00000 0.00000 -0.00004 -0.00004 2.03000 R5 2.61118 -0.00002 0.00000 -0.00037 -0.00037 2.61081 R6 2.03412 -0.00003 0.00000 -0.00001 -0.00001 2.03411 R7 4.03993 0.00006 0.00000 0.00261 0.00261 4.04253 R8 2.02956 -0.00001 0.00000 -0.00003 -0.00003 2.02953 R9 2.03010 -0.00004 0.00000 -0.00014 -0.00014 2.02996 R10 2.61087 -0.00004 0.00000 -0.00029 -0.00029 2.61058 R11 2.03021 -0.00003 0.00000 -0.00013 -0.00013 2.03008 R12 2.02944 -0.00001 0.00000 -0.00005 -0.00005 2.02939 R13 2.61083 -0.00022 0.00000 -0.00024 -0.00024 2.61059 R14 2.03400 -0.00001 0.00000 0.00001 0.00001 2.03402 R15 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R16 2.02951 -0.00003 0.00000 -0.00009 -0.00009 2.02942 A1 1.80405 -0.00004 0.00000 0.00000 0.00000 1.80406 A2 2.08827 -0.00001 0.00000 -0.00033 -0.00033 2.08794 A3 2.07452 0.00000 0.00000 0.00039 0.00039 2.07492 A4 1.76200 0.00010 0.00000 0.00087 0.00087 1.76287 A5 1.59642 -0.00004 0.00000 -0.00089 -0.00088 1.59553 A6 2.00197 -0.00001 0.00000 -0.00006 -0.00006 2.00191 A7 2.12405 0.00004 0.00000 0.00046 0.00046 2.12451 A8 2.04975 -0.00002 0.00000 -0.00001 -0.00001 2.04974 A9 2.04974 -0.00003 0.00000 -0.00023 -0.00023 2.04950 A10 1.80497 0.00004 0.00000 -0.00053 -0.00053 1.80443 A11 2.08654 0.00000 0.00000 0.00044 0.00044 2.08698 A12 2.07570 -0.00004 0.00000 -0.00011 -0.00011 2.07559 A13 1.76458 0.00003 0.00000 -0.00037 -0.00037 1.76421 A14 1.59547 -0.00002 0.00000 -0.00030 -0.00030 1.59517 A15 2.00124 0.00001 0.00000 0.00029 0.00029 2.00152 A16 1.80453 0.00002 0.00000 -0.00008 -0.00008 1.80445 A17 1.59706 -0.00003 0.00000 -0.00103 -0.00103 1.59603 A18 1.76237 0.00006 0.00000 0.00031 0.00031 1.76268 A19 2.07296 0.00001 0.00000 0.00033 0.00033 2.07329 A20 2.08949 -0.00005 0.00000 -0.00014 -0.00014 2.08935 A21 2.00145 0.00001 0.00000 0.00021 0.00021 2.00167 A22 2.12258 0.00003 0.00000 -0.00003 -0.00003 2.12255 A23 2.05068 -0.00004 0.00000 0.00012 0.00012 2.05079 A24 2.05049 0.00000 0.00000 0.00025 0.00025 2.05073 A25 1.80469 0.00003 0.00000 -0.00013 -0.00013 1.80456 A26 1.59429 -0.00002 0.00000 0.00004 0.00004 1.59434 A27 1.76425 0.00004 0.00000 -0.00003 -0.00003 1.76423 A28 2.07432 0.00001 0.00000 -0.00036 -0.00036 2.07396 A29 2.08834 -0.00004 0.00000 0.00030 0.00030 2.08863 A30 2.00163 0.00001 0.00000 0.00011 0.00011 2.00174 D1 1.13244 -0.00007 0.00000 -0.00128 -0.00128 1.13116 D2 -1.63555 -0.00003 0.00000 -0.00190 -0.00190 -1.63745 D3 3.07149 0.00002 0.00000 -0.00035 -0.00035 3.07113 D4 0.30350 0.00006 0.00000 -0.00097 -0.00097 0.30253 D5 -0.60007 -0.00001 0.00000 -0.00036 -0.00036 -0.60044 D6 2.91512 0.00003 0.00000 -0.00098 -0.00098 2.91414 D7 -0.00579 0.00002 0.00000 0.00330 0.00330 -0.00249 D8 -2.10222 0.00001 0.00000 0.00369 0.00369 -2.09853 D9 2.16536 0.00001 0.00000 0.00356 0.00356 2.16892 D10 -2.17566 0.00000 0.00000 0.00330 0.00330 -2.17236 D11 2.01109 0.00000 0.00000 0.00369 0.00369 2.01478 D12 -0.00451 -0.00001 0.00000 0.00356 0.00356 -0.00095 D13 2.09136 0.00001 0.00000 0.00345 0.00345 2.09481 D14 -0.00507 0.00000 0.00000 0.00384 0.00384 -0.00123 D15 -2.02068 -0.00001 0.00000 0.00372 0.00372 -2.01696 D16 -1.12615 0.00003 0.00000 -0.00140 -0.00140 -1.12754 D17 -3.06823 -0.00003 0.00000 -0.00078 -0.00078 -3.06900 D18 0.60618 0.00001 0.00000 -0.00212 -0.00212 0.60406 D19 1.64185 -0.00001 0.00000 -0.00074 -0.00074 1.64111 D20 -0.30023 -0.00007 0.00000 -0.00012 -0.00012 -0.30035 D21 -2.90902 -0.00002 0.00000 -0.00146 -0.00146 -2.91047 D22 -0.00782 0.00001 0.00000 0.00266 0.00266 -0.00517 D23 2.08796 0.00002 0.00000 0.00269 0.00269 2.09065 D24 -2.17939 0.00003 0.00000 0.00271 0.00271 -2.17668 D25 2.16159 0.00004 0.00000 0.00277 0.00277 2.16436 D26 -2.02581 0.00004 0.00000 0.00281 0.00281 -2.02300 D27 -0.00998 0.00006 0.00000 0.00283 0.00283 -0.00715 D28 -2.10608 0.00005 0.00000 0.00295 0.00295 -2.10313 D29 -0.01029 0.00006 0.00000 0.00298 0.00299 -0.00731 D30 2.00554 0.00007 0.00000 0.00301 0.00301 2.00855 D31 1.13422 -0.00005 0.00000 -0.00095 -0.00095 1.13327 D32 -1.63457 -0.00002 0.00000 -0.00201 -0.00201 -1.63658 D33 -0.59882 -0.00003 0.00000 0.00020 0.00020 -0.59862 D34 2.91557 0.00000 0.00000 -0.00085 -0.00085 2.91472 D35 3.07465 0.00002 0.00000 -0.00069 -0.00069 3.07396 D36 0.30586 0.00006 0.00000 -0.00175 -0.00175 0.30411 D37 -1.12754 0.00004 0.00000 -0.00197 -0.00197 -1.12952 D38 0.60276 0.00004 0.00000 -0.00212 -0.00212 0.60064 D39 -3.06988 -0.00001 0.00000 -0.00199 -0.00199 -3.07187 D40 1.64129 0.00000 0.00000 -0.00094 -0.00094 1.64034 D41 -2.91160 -0.00001 0.00000 -0.00109 -0.00109 -2.91269 D42 -0.30105 -0.00005 0.00000 -0.00096 -0.00096 -0.30201 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005941 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-9.171942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904686 2.389873 1.383254 2 6 0 0.649614 1.085142 1.758614 3 6 0 0.737457 0.040035 0.859280 4 6 0 -0.815417 0.466543 -0.548882 5 6 0 -1.372083 1.635406 -0.066893 6 6 0 -0.653435 2.814315 -0.020352 7 1 0 0.763432 3.183720 2.092622 8 1 0 0.054225 0.930455 2.641921 9 1 0 -2.226711 1.548406 0.581633 10 1 0 0.063833 3.014638 -0.794547 11 1 0 -1.094856 3.688967 0.419467 12 1 0 1.659664 2.578628 0.642747 13 1 0 0.466972 -0.951532 1.170834 14 1 0 1.483963 0.079814 0.087872 15 1 0 -0.106652 0.524627 -1.354075 16 1 0 -1.380282 -0.446122 -0.513519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.413349 1.381581 0.000000 4 C 3.223523 2.802413 2.139217 0.000000 5 C 2.802824 2.778943 2.802350 1.381460 0.000000 6 C 2.139626 2.802266 3.225673 2.411974 1.381466 7 H 1.073942 2.128038 3.377065 4.105285 3.408989 8 H 2.106520 1.076405 2.106528 3.339568 3.141494 9 H 3.340106 3.142156 3.337449 2.107188 1.076357 10 H 2.416646 3.253417 3.469464 2.706699 2.119815 11 H 2.571906 3.408283 4.106765 3.376360 2.128501 12 H 1.074230 2.120344 2.709577 3.465098 3.253421 13 H 3.376640 2.127648 1.073980 2.571552 3.406807 14 H 2.711079 2.120896 1.074208 2.417057 3.255890 15 H 3.463368 3.251915 2.417911 1.074271 2.119430 16 H 4.106299 3.409961 2.570164 1.073909 2.128920 6 7 8 9 10 6 C 0.000000 7 H 2.570726 0.000000 8 H 3.337276 2.425264 0.000000 9 H 2.107157 3.728042 3.135175 0.000000 10 H 1.074234 2.975529 4.019107 3.047999 0.000000 11 H 1.073922 2.551070 3.724122 2.426808 1.808621 12 H 2.417783 1.808731 3.048049 4.021069 2.191482 13 H 4.105587 4.247104 2.424114 3.721931 4.444744 14 H 3.472417 3.764628 3.048099 4.021152 3.377666 15 H 2.705635 4.439318 4.019772 3.047908 2.557791 16 H 3.376681 4.956131 3.729555 2.427744 3.760493 11 12 13 14 15 11 H 0.000000 12 H 2.978269 0.000000 13 H 4.953594 3.763432 0.000000 14 H 4.448174 2.565703 1.808522 0.000000 15 H 3.759661 3.365426 2.980479 2.192516 0.000000 16 H 4.248634 4.441546 2.550457 2.973580 1.808597 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 -1.066265 -1.209061 -0.180066 2 6 0 -1.389575 -0.004267 0.413415 3 6 0 -1.073069 1.204275 -0.176514 4 6 0 1.066140 1.208364 -0.180309 5 6 0 1.389355 0.004218 0.414665 6 6 0 1.073352 -1.203596 -0.176754 7 1 0 -1.269730 -2.127585 0.337880 8 1 0 -1.567779 -0.006238 1.474965 9 1 0 1.567371 0.006283 1.476197 10 1 0 1.100486 -1.278608 -1.248023 11 1 0 1.281325 -2.120317 0.342553 12 1 0 -1.090989 -1.282883 -1.251471 13 1 0 -1.280324 2.119499 0.345830 14 1 0 -1.101295 1.282796 -1.247477 15 1 0 1.091214 1.279163 -1.251951 16 1 0 1.270095 2.128296 0.334870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350284 3.7602118 2.3809013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8486439914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000001 0.000717 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800851 A.U. after 10 cycles NFock= 10 Conv=0.17D-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 -0.000040763 -0.000076330 0.000131031 2 6 0.000173460 0.000023781 0.000050058 3 6 -0.000109672 -0.000015122 0.000033944 4 6 0.000046439 -0.000058945 0.000065946 5 6 -0.000046673 0.000121472 -0.000211290 6 6 -0.000066930 -0.000060980 -0.000020934 7 1 0.000080005 -0.000011209 0.000016968 8 1 -0.000062441 0.000037780 -0.000063146 9 1 0.000054978 -0.000018679 0.000038167 10 1 -0.000015114 0.000030205 -0.000008002 11 1 -0.000030675 -0.000011649 -0.000003759 12 1 0.000005185 -0.000020542 -0.000003037 13 1 0.000089815 -0.000014792 -0.000019533 14 1 0.000010310 0.000084282 -0.000004789 15 1 -0.000004653 -0.000057521 -0.000007516 16 1 -0.000083272 0.000048248 0.000005891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211290 RMS 0.000065146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150705 RMS 0.000032712 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 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17650 0.00293 0.01466 0.01641 0.02019 Eigenvalues --- 0.02553 0.03792 0.04275 0.05276 0.05803 Eigenvalues --- 0.06285 0.06408 0.06587 0.07023 0.07143 Eigenvalues --- 0.07751 0.07857 0.08222 0.08284 0.08692 Eigenvalues --- 0.09792 0.10401 0.12749 0.14994 0.15058 Eigenvalues --- 0.15854 0.19266 0.22713 0.34411 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34447 0.34516 Eigenvalues --- 0.34538 0.34612 0.35494 0.38744 0.39046 Eigenvalues --- 0.41279 0.523061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.63429 -0.49649 -0.19234 -0.17977 0.17565 R5 D17 D20 D36 D5 1 0.17051 -0.13995 -0.12530 0.11830 0.11784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06067 -0.19234 0.00011 -0.17650 2 R2 -0.49639 0.63429 0.00005 0.00293 3 R3 0.00141 -0.00725 0.00005 0.01466 4 R4 0.00026 -0.00335 -0.00002 0.01641 5 R5 -0.06375 0.17051 0.00001 0.02019 6 R6 -0.00252 0.01619 -0.00005 0.02553 7 R7 0.59577 -0.49649 0.00000 0.03792 8 R8 -0.00770 -0.00021 -0.00002 0.04275 9 R9 -0.00645 0.00387 0.00002 0.05276 10 R10 -0.06738 0.17565 -0.00003 0.05803 11 R11 -0.00644 0.00571 0.00000 0.06285 12 R12 -0.00771 0.00135 0.00001 0.06408 13 R13 0.05344 -0.17977 0.00002 0.06587 14 R14 -0.00252 0.01500 0.00001 0.07023 15 R15 0.00026 -0.00173 -0.00002 0.07143 16 R16 0.00141 -0.00865 -0.00005 0.07751 17 A1 0.15513 -0.11677 0.00000 0.07857 18 A2 -0.05069 0.03396 -0.00002 0.08222 19 A3 -0.01908 0.02810 0.00001 0.08284 20 A4 0.04232 0.02612 0.00001 0.08692 21 A5 -0.02587 -0.07186 -0.00001 0.09792 22 A6 -0.02081 0.02165 0.00000 0.10401 23 A7 -0.01575 -0.02160 0.00019 0.12749 24 A8 -0.00348 0.01473 0.00001 0.14994 25 A9 0.00979 0.01060 -0.00005 0.15058 26 A10 -0.08614 0.09775 -0.00003 0.15854 27 A11 0.05309 -0.05799 0.00006 0.19266 28 A12 0.01231 -0.01213 0.00011 0.22713 29 A13 -0.05841 0.01434 0.00000 0.34411 30 A14 -0.02859 0.05246 0.00001 0.34436 31 A15 0.02327 -0.01336 0.00000 0.34437 32 A16 -0.10150 0.10555 0.00000 0.34441 33 A17 -0.02473 0.04715 -0.00001 0.34441 34 A18 -0.06996 0.02111 0.00001 0.34447 35 A19 0.03642 -0.01413 0.00000 0.34516 36 A20 0.04958 -0.05706 -0.00002 0.34538 37 A21 0.01515 -0.01745 -0.00001 0.34612 38 A22 0.00038 -0.04747 -0.00005 0.35494 39 A23 0.00800 0.01817 0.00005 0.38744 40 A24 0.01444 0.02105 0.00003 0.39046 41 A25 0.06497 -0.05971 0.00002 0.41279 42 A26 -0.01447 -0.06408 -0.00009 0.52306 43 A27 0.07065 -0.00214 0.000001000.00000 44 A28 0.00033 0.01215 0.000001000.00000 45 A29 -0.04673 0.03432 0.000001000.00000 46 A30 -0.01596 0.01712 0.000001000.00000 47 D1 0.00060 -0.02807 0.000001000.00000 48 D2 0.02686 -0.04188 0.000001000.00000 49 D3 0.13807 -0.06139 0.000001000.00000 50 D4 0.16433 -0.07520 0.000001000.00000 51 D5 -0.05502 0.11784 0.000001000.00000 52 D6 -0.02876 0.10403 0.000001000.00000 53 D7 0.01052 0.00503 0.000001000.00000 54 D8 0.00363 0.02075 0.000001000.00000 55 D9 0.01487 0.01807 0.000001000.00000 56 D10 -0.01310 0.00307 0.000001000.00000 57 D11 -0.01999 0.01879 0.000001000.00000 58 D12 -0.00876 0.01611 0.000001000.00000 59 D13 0.00904 -0.00595 0.000001000.00000 60 D14 0.00214 0.00977 0.000001000.00000 61 D15 0.01338 0.00709 0.000001000.00000 62 D16 0.12086 -0.08114 0.000001000.00000 63 D17 0.22870 -0.13995 0.000001000.00000 64 D18 0.03940 0.03573 0.000001000.00000 65 D19 0.09191 -0.06649 0.000001000.00000 66 D20 0.19975 -0.12530 0.000001000.00000 67 D21 0.01044 0.05038 0.000001000.00000 68 D22 -0.01839 0.00139 0.000001000.00000 69 D23 -0.00458 0.01797 0.000001000.00000 70 D24 -0.00310 0.01333 0.000001000.00000 71 D25 -0.01888 -0.01747 0.000001000.00000 72 D26 -0.00507 -0.00089 0.000001000.00000 73 D27 -0.00359 -0.00553 0.000001000.00000 74 D28 -0.00857 -0.01746 0.000001000.00000 75 D29 0.00524 -0.00088 0.000001000.00000 76 D30 0.00672 -0.00552 0.000001000.00000 77 D31 -0.00765 0.02496 0.000001000.00000 78 D32 -0.07973 0.04484 0.000001000.00000 79 D33 0.07013 -0.08923 0.000001000.00000 80 D34 -0.00195 -0.06936 0.000001000.00000 81 D35 -0.14269 0.09842 0.000001000.00000 82 D36 -0.21476 0.11830 0.000001000.00000 83 D37 -0.07669 0.05756 0.000001000.00000 84 D38 -0.05506 -0.05014 0.000001000.00000 85 D39 -0.18816 0.08589 0.000001000.00000 86 D40 -0.00592 0.03710 0.000001000.00000 87 D41 0.01570 -0.07060 0.000001000.00000 88 D42 -0.11740 0.06543 0.000001000.00000 RFO step: Lambda0=7.129835870D-08 Lambda=-1.49017178D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206929 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 -0.00010 0.00000 -0.00001 -0.00001 2.61047 R2 4.04331 0.00015 0.00000 0.00074 0.00074 4.04405 R3 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02945 R4 2.03000 0.00000 0.00000 0.00000 0.00000 2.03000 R5 2.61081 -0.00001 0.00000 -0.00023 -0.00023 2.61058 R6 2.03411 -0.00002 0.00000 0.00002 0.00002 2.03413 R7 4.04253 0.00005 0.00000 0.00215 0.00215 4.04469 R8 2.02953 -0.00001 0.00000 -0.00008 -0.00008 2.02945 R9 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R10 2.61058 0.00000 0.00000 0.00001 0.00001 2.61059 R11 2.03008 0.00000 0.00000 -0.00003 -0.00003 2.03005 R12 2.02939 0.00000 0.00000 0.00002 0.00002 2.02941 R13 2.61059 -0.00006 0.00000 0.00005 0.00005 2.61064 R14 2.03402 -0.00002 0.00000 -0.00001 -0.00001 2.03401 R15 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R16 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 A1 1.80406 -0.00001 0.00000 0.00011 0.00011 1.80417 A2 2.08794 -0.00001 0.00000 -0.00026 -0.00026 2.08768 A3 2.07492 -0.00001 0.00000 0.00005 0.00005 2.07496 A4 1.76287 0.00006 0.00000 0.00097 0.00097 1.76384 A5 1.59553 -0.00001 0.00000 -0.00051 -0.00051 1.59502 A6 2.00191 0.00000 0.00000 -0.00009 -0.00009 2.00182 A7 2.12451 0.00003 0.00000 -0.00011 -0.00012 2.12440 A8 2.04974 -0.00003 0.00000 0.00000 0.00000 2.04974 A9 2.04950 -0.00001 0.00000 0.00022 0.00022 2.04972 A10 1.80443 0.00004 0.00000 -0.00040 -0.00040 1.80404 A11 2.08698 -0.00001 0.00000 0.00047 0.00047 2.08744 A12 2.07559 -0.00002 0.00000 -0.00022 -0.00022 2.07537 A13 1.76421 0.00002 0.00000 -0.00044 -0.00044 1.76377 A14 1.59517 -0.00001 0.00000 -0.00011 -0.00011 1.59506 A15 2.00152 0.00001 0.00000 0.00022 0.00022 2.00175 A16 1.80445 -0.00001 0.00000 -0.00018 -0.00018 1.80427 A17 1.59603 -0.00002 0.00000 -0.00087 -0.00087 1.59516 A18 1.76268 0.00006 0.00000 0.00045 0.00045 1.76313 A19 2.07329 0.00001 0.00000 0.00055 0.00055 2.07384 A20 2.08935 -0.00004 0.00000 -0.00034 -0.00034 2.08901 A21 2.00167 0.00000 0.00000 0.00011 0.00011 2.00177 A22 2.12255 0.00004 0.00000 0.00023 0.00023 2.12278 A23 2.05079 -0.00003 0.00000 -0.00013 -0.00013 2.05066 A24 2.05073 -0.00002 0.00000 -0.00009 -0.00009 2.05064 A25 1.80456 0.00001 0.00000 -0.00016 -0.00016 1.80440 A26 1.59434 0.00000 0.00000 0.00040 0.00040 1.59474 A27 1.76423 0.00002 0.00000 -0.00027 -0.00027 1.76396 A28 2.07396 0.00000 0.00000 -0.00021 -0.00021 2.07375 A29 2.08863 -0.00002 0.00000 0.00023 0.00023 2.08887 A30 2.00174 0.00000 0.00000 -0.00002 -0.00002 2.00172 D1 1.13116 -0.00004 0.00000 -0.00092 -0.00092 1.13023 D2 -1.63745 -0.00001 0.00000 -0.00129 -0.00129 -1.63874 D3 3.07113 0.00003 0.00000 0.00024 0.00024 3.07138 D4 0.30253 0.00005 0.00000 -0.00013 -0.00013 0.30240 D5 -0.60044 -0.00002 0.00000 -0.00040 -0.00040 -0.60083 D6 2.91414 0.00001 0.00000 -0.00077 -0.00077 2.91338 D7 -0.00249 0.00000 0.00000 0.00298 0.00298 0.00049 D8 -2.09853 -0.00001 0.00000 0.00311 0.00311 -2.09543 D9 2.16892 -0.00001 0.00000 0.00306 0.00306 2.17199 D10 -2.17236 -0.00001 0.00000 0.00282 0.00282 -2.16955 D11 2.01478 -0.00002 0.00000 0.00294 0.00294 2.01772 D12 -0.00095 -0.00002 0.00000 0.00290 0.00290 0.00195 D13 2.09481 -0.00001 0.00000 0.00290 0.00290 2.09771 D14 -0.00123 -0.00002 0.00000 0.00303 0.00303 0.00180 D15 -2.01696 -0.00002 0.00000 0.00298 0.00298 -2.01398 D16 -1.12754 0.00001 0.00000 -0.00207 -0.00207 -1.12962 D17 -3.06900 -0.00003 0.00000 -0.00147 -0.00147 -3.07047 D18 0.60406 0.00001 0.00000 -0.00251 -0.00251 0.60155 D19 1.64111 -0.00002 0.00000 -0.00175 -0.00175 1.63936 D20 -0.30035 -0.00007 0.00000 -0.00114 -0.00114 -0.30149 D21 -2.91047 -0.00002 0.00000 -0.00218 -0.00219 -2.91266 D22 -0.00517 0.00001 0.00000 0.00354 0.00354 -0.00163 D23 2.09065 0.00002 0.00000 0.00383 0.00383 2.09448 D24 -2.17668 0.00003 0.00000 0.00379 0.00379 -2.17288 D25 2.16436 0.00003 0.00000 0.00371 0.00371 2.16808 D26 -2.02300 0.00004 0.00000 0.00400 0.00400 -2.01900 D27 -0.00715 0.00005 0.00000 0.00397 0.00397 -0.00318 D28 -2.10313 0.00004 0.00000 0.00386 0.00386 -2.09926 D29 -0.00731 0.00004 0.00000 0.00415 0.00415 -0.00315 D30 2.00855 0.00005 0.00000 0.00412 0.00412 2.01266 D31 1.13327 -0.00005 0.00000 -0.00160 -0.00160 1.13166 D32 -1.63658 0.00000 0.00000 -0.00159 -0.00159 -1.63817 D33 -0.59862 -0.00003 0.00000 -0.00064 -0.00064 -0.59926 D34 2.91472 0.00002 0.00000 -0.00063 -0.00063 2.91409 D35 3.07396 0.00001 0.00000 -0.00133 -0.00133 3.07263 D36 0.30411 0.00005 0.00000 -0.00132 -0.00132 0.30280 D37 -1.12952 0.00003 0.00000 -0.00167 -0.00166 -1.13118 D38 0.60064 0.00004 0.00000 -0.00135 -0.00135 0.59929 D39 -3.07187 0.00001 0.00000 -0.00133 -0.00133 -3.07320 D40 1.64034 -0.00001 0.00000 -0.00168 -0.00168 1.63866 D41 -2.91269 0.00000 0.00000 -0.00137 -0.00137 -2.91406 D42 -0.30201 -0.00003 0.00000 -0.00135 -0.00135 -0.30336 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006196 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-7.095089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903898 2.389966 1.384711 2 6 0 0.649467 1.084734 1.758746 3 6 0 0.738833 0.040654 0.858554 4 6 0 -0.817006 0.466000 -0.548419 5 6 0 -1.372195 1.635830 -0.067052 6 6 0 -0.652465 2.814149 -0.021519 7 1 0 0.761627 3.182892 2.094898 8 1 0 0.053758 0.928853 2.641641 9 1 0 -2.226648 1.550100 0.581866 10 1 0 0.065575 3.012562 -0.795505 11 1 0 -1.093209 3.689938 0.416727 12 1 0 1.659591 2.579976 0.645257 13 1 0 0.470250 -0.951779 1.168847 14 1 0 1.484510 0.083043 0.086438 15 1 0 -0.108897 0.522085 -1.354312 16 1 0 -1.382683 -0.446086 -0.510901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381400 0.000000 3 C 2.413162 1.381461 0.000000 4 C 3.224925 2.802923 2.140356 0.000000 5 C 2.803023 2.779273 2.803172 1.381467 0.000000 6 C 2.140019 2.802721 3.225293 2.412157 1.381493 7 H 1.073936 2.127873 3.376792 4.106179 3.408904 8 H 2.106528 1.076416 2.106567 3.339003 3.141684 9 H 3.339199 3.142236 3.339021 2.107108 1.076352 10 H 2.417386 3.252945 3.467193 2.706471 2.119722 11 H 2.572034 3.409548 4.107172 3.376621 2.128670 12 H 1.074229 2.120367 2.709510 3.468038 3.254308 13 H 3.376671 2.127789 1.073938 2.572183 3.408485 14 H 2.710076 2.120683 1.074241 2.417990 3.255068 15 H 3.466552 3.253125 2.418098 1.074257 2.119761 16 H 4.106700 3.409448 2.571605 1.073917 2.128728 6 7 8 9 10 6 C 0.000000 7 H 2.571935 0.000000 8 H 3.338490 2.425014 0.000000 9 H 2.107118 3.726266 3.135103 0.000000 10 H 1.074246 2.977907 4.019447 3.047989 0.000000 11 H 1.073928 2.552209 3.726843 2.427109 1.808626 12 H 2.417649 1.808675 3.048024 4.020885 2.191760 13 H 4.106054 4.247114 2.424741 3.725212 4.442797 14 H 3.469475 3.763713 3.048197 4.021243 3.372430 15 H 2.706541 4.442382 4.019895 3.048027 2.558356 16 H 3.376662 4.955576 3.727243 2.427174 3.760412 11 12 13 14 15 11 H 0.000000 12 H 2.976936 0.000000 13 H 4.955363 3.763240 0.000000 14 H 4.445606 2.564684 1.808643 0.000000 15 H 3.760418 3.370570 2.978929 2.192593 0.000000 16 H 4.248644 4.444005 2.551595 2.976170 1.808654 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 -1.069278 -1.207088 -0.178573 2 6 0 -1.389677 -0.000876 0.413594 3 6 0 -1.070864 1.206073 -0.178071 4 6 0 1.069492 1.206582 -0.178784 5 6 0 1.389595 0.000813 0.414600 6 6 0 1.070740 -1.205574 -0.178260 7 1 0 -1.274738 -2.124393 0.340733 8 1 0 -1.567651 -0.001213 1.475195 9 1 0 1.567451 0.001129 1.476156 10 1 0 1.096666 -1.278856 -1.249690 11 1 0 1.277470 -2.123568 0.339303 12 1 0 -1.095092 -1.282329 -1.249852 13 1 0 -1.276870 2.122720 0.342181 14 1 0 -1.097299 1.282354 -1.249274 15 1 0 1.095292 1.279499 -1.250253 16 1 0 1.274722 2.125075 0.338468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349981 3.7585694 2.3802726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8308515569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000007 -0.000003 0.001087 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801775 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000077699 0.000044232 0.000009807 2 6 0.000137777 -0.000095575 0.000018555 3 6 -0.000088867 0.000019013 0.000076832 4 6 -0.000006330 0.000028853 0.000088378 5 6 0.000008227 0.000003983 -0.000207473 6 6 0.000023976 -0.000043476 0.000048025 7 1 0.000047819 0.000016775 -0.000006284 8 1 -0.000034703 0.000013921 -0.000062900 9 1 0.000041010 -0.000011292 0.000029144 10 1 -0.000020270 0.000042979 -0.000008824 11 1 -0.000032705 -0.000030246 0.000009525 12 1 0.000014107 -0.000027204 0.000005539 13 1 0.000056762 -0.000025993 -0.000017154 14 1 -0.000005355 0.000058095 0.000017956 15 1 -0.000006163 -0.000033112 0.000003396 16 1 -0.000057585 0.000039048 -0.000004522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207473 RMS 0.000053468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086778 RMS 0.000024306 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 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17562 0.00304 0.01391 0.01622 0.02024 Eigenvalues --- 0.02443 0.03886 0.04305 0.05275 0.05774 Eigenvalues --- 0.06285 0.06411 0.06583 0.07014 0.07129 Eigenvalues --- 0.07735 0.07855 0.08219 0.08283 0.08693 Eigenvalues --- 0.09770 0.10406 0.12303 0.14993 0.15040 Eigenvalues --- 0.15846 0.19254 0.22686 0.34412 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34448 0.34519 Eigenvalues --- 0.34538 0.34614 0.35458 0.38741 0.39034 Eigenvalues --- 0.41278 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: R2 R7 R1 R13 R10 1 0.63045 -0.50059 -0.19201 -0.17933 0.17593 R5 D17 D20 D5 D36 1 0.17106 -0.13744 -0.12565 0.12397 0.11948 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06066 -0.19201 -0.00004 -0.17562 2 R2 -0.49625 0.63045 0.00002 0.00304 3 R3 0.00142 -0.00729 -0.00002 0.01391 4 R4 0.00027 -0.00353 -0.00002 0.01622 5 R5 -0.06374 0.17106 0.00000 0.02024 6 R6 -0.00251 0.01644 -0.00005 0.02443 7 R7 0.59600 -0.50059 0.00002 0.03886 8 R8 -0.00770 -0.00006 0.00003 0.04305 9 R9 -0.00644 0.00380 0.00001 0.05275 10 R10 -0.06740 0.17593 -0.00002 0.05774 11 R11 -0.00643 0.00579 -0.00001 0.06285 12 R12 -0.00770 0.00137 -0.00001 0.06411 13 R13 0.05345 -0.17933 0.00001 0.06583 14 R14 -0.00252 0.01527 -0.00001 0.07014 15 R15 0.00027 -0.00188 -0.00002 0.07129 16 R16 0.00142 -0.00871 -0.00002 0.07735 17 A1 0.15503 -0.11658 0.00001 0.07855 18 A2 -0.05077 0.03564 0.00000 0.08219 19 A3 -0.01911 0.02672 0.00000 0.08283 20 A4 0.04240 0.02646 -0.00001 0.08693 21 A5 -0.02581 -0.07422 0.00000 0.09770 22 A6 -0.02082 0.02225 -0.00001 0.10406 23 A7 -0.01591 -0.02317 0.00011 0.12303 24 A8 -0.00340 0.01530 -0.00001 0.14993 25 A9 0.00990 0.01060 -0.00002 0.15040 26 A10 -0.08620 0.09738 -0.00003 0.15846 27 A11 0.05309 -0.05795 0.00002 0.19254 28 A12 0.01220 -0.01102 0.00011 0.22686 29 A13 -0.05842 0.01237 -0.00001 0.34412 30 A14 -0.02855 0.05187 0.00000 0.34436 31 A15 0.02324 -0.01284 0.00000 0.34437 32 A16 -0.10154 0.10575 0.00000 0.34441 33 A17 -0.02472 0.04655 0.00000 0.34441 34 A18 -0.06993 0.01849 -0.00002 0.34448 35 A19 0.03640 -0.01362 -0.00001 0.34519 36 A20 0.04951 -0.05639 -0.00001 0.34538 37 A21 0.01511 -0.01699 0.00001 0.34614 38 A22 0.00057 -0.04832 -0.00006 0.35458 39 A23 0.00790 0.01824 -0.00006 0.38741 40 A24 0.01436 0.02105 -0.00005 0.39034 41 A25 0.06496 -0.06020 0.00000 0.41278 42 A26 -0.01443 -0.06636 -0.00008 0.52363 43 A27 0.07064 -0.00024 0.000001000.00000 44 A28 0.00034 0.01157 0.000001000.00000 45 A29 -0.04674 0.03499 0.000001000.00000 46 A30 -0.01597 0.01741 0.000001000.00000 47 D1 0.00068 -0.02508 0.000001000.00000 48 D2 0.02684 -0.03591 0.000001000.00000 49 D3 0.13815 -0.05704 0.000001000.00000 50 D4 0.16432 -0.06786 0.000001000.00000 51 D5 -0.05493 0.12397 0.000001000.00000 52 D6 -0.02877 0.11314 0.000001000.00000 53 D7 0.01094 0.00146 0.000001000.00000 54 D8 0.00400 0.01856 0.000001000.00000 55 D9 0.01521 0.01587 0.000001000.00000 56 D10 -0.01282 -0.00246 0.000001000.00000 57 D11 -0.01976 0.01463 0.000001000.00000 58 D12 -0.00855 0.01194 0.000001000.00000 59 D13 0.00934 -0.01154 0.000001000.00000 60 D14 0.00240 0.00556 0.000001000.00000 61 D15 0.01361 0.00287 0.000001000.00000 62 D16 0.12055 -0.08126 0.000001000.00000 63 D17 0.22849 -0.13744 0.000001000.00000 64 D18 0.03909 0.03500 0.000001000.00000 65 D19 0.09168 -0.06948 0.000001000.00000 66 D20 0.19963 -0.12565 0.000001000.00000 67 D21 0.01022 0.04678 0.000001000.00000 68 D22 -0.01818 -0.00037 0.000001000.00000 69 D23 -0.00428 0.01646 0.000001000.00000 70 D24 -0.00278 0.01183 0.000001000.00000 71 D25 -0.01861 -0.02022 0.000001000.00000 72 D26 -0.00471 -0.00339 0.000001000.00000 73 D27 -0.00322 -0.00802 0.000001000.00000 74 D28 -0.00830 -0.02007 0.000001000.00000 75 D29 0.00560 -0.00324 0.000001000.00000 76 D30 0.00710 -0.00787 0.000001000.00000 77 D31 -0.00773 0.02666 0.000001000.00000 78 D32 -0.07980 0.04888 0.000001000.00000 79 D33 0.07013 -0.08716 0.000001000.00000 80 D34 -0.00194 -0.06494 0.000001000.00000 81 D35 -0.14273 0.09726 0.000001000.00000 82 D36 -0.21481 0.11948 0.000001000.00000 83 D37 -0.07685 0.05877 0.000001000.00000 84 D38 -0.05519 -0.05211 0.000001000.00000 85 D39 -0.18831 0.08477 0.000001000.00000 86 D40 -0.00609 0.03598 0.000001000.00000 87 D41 0.01557 -0.07490 0.000001000.00000 88 D42 -0.11755 0.06198 0.000001000.00000 RFO step: Lambda0=7.321338397D-09 Lambda=-5.53971408D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090265 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.00003 0.00000 0.00012 0.00012 2.61058 R2 4.04405 0.00002 0.00000 0.00013 0.00013 4.04418 R3 2.02945 0.00000 0.00000 0.00001 0.00001 2.02946 R4 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R5 2.61058 -0.00007 0.00000 -0.00008 -0.00008 2.61050 R6 2.03413 -0.00003 0.00000 -0.00005 -0.00005 2.03408 R7 4.04469 0.00004 0.00000 0.00006 0.00006 4.04474 R8 2.02945 0.00000 0.00000 0.00001 0.00001 2.02946 R9 2.03002 -0.00001 0.00000 -0.00004 -0.00004 2.02998 R10 2.61059 -0.00009 0.00000 -0.00006 -0.00006 2.61053 R11 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R12 2.02941 0.00000 0.00000 0.00000 0.00000 2.02941 R13 2.61064 -0.00003 0.00000 -0.00014 -0.00014 2.61050 R14 2.03401 -0.00001 0.00000 0.00001 0.00001 2.03402 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03005 R16 2.02943 -0.00001 0.00000 -0.00002 -0.00002 2.02941 A1 1.80417 -0.00002 0.00000 0.00006 0.00006 1.80423 A2 2.08768 0.00000 0.00000 0.00010 0.00010 2.08777 A3 2.07496 -0.00001 0.00000 -0.00012 -0.00012 2.07484 A4 1.76384 0.00003 0.00000 0.00033 0.00033 1.76417 A5 1.59502 0.00001 0.00000 -0.00022 -0.00022 1.59480 A6 2.00182 -0.00001 0.00000 -0.00008 -0.00008 2.00174 A7 2.12440 0.00004 0.00000 -0.00016 -0.00016 2.12424 A8 2.04974 -0.00002 0.00000 0.00009 0.00009 2.04983 A9 2.04972 -0.00003 0.00000 -0.00001 -0.00001 2.04972 A10 1.80404 0.00000 0.00000 -0.00001 -0.00001 1.80402 A11 2.08744 0.00001 0.00000 0.00040 0.00040 2.08785 A12 2.07537 -0.00002 0.00000 -0.00045 -0.00045 2.07493 A13 1.76377 0.00002 0.00000 -0.00006 -0.00006 1.76371 A14 1.59506 -0.00001 0.00000 0.00007 0.00007 1.59513 A15 2.00175 0.00000 0.00000 0.00003 0.00003 2.00177 A16 1.80427 0.00000 0.00000 0.00008 0.00008 1.80435 A17 1.59516 -0.00001 0.00000 -0.00020 -0.00020 1.59496 A18 1.76313 0.00004 0.00000 0.00043 0.00043 1.76356 A19 2.07384 0.00001 0.00000 0.00032 0.00032 2.07416 A20 2.08901 -0.00003 0.00000 -0.00044 -0.00044 2.08857 A21 2.00177 0.00000 0.00000 -0.00002 -0.00002 2.00176 A22 2.12278 0.00005 0.00000 0.00030 0.00030 2.12308 A23 2.05066 -0.00004 0.00000 -0.00024 -0.00024 2.05042 A24 2.05064 -0.00002 0.00000 -0.00020 -0.00020 2.05044 A25 1.80440 0.00001 0.00000 -0.00004 -0.00004 1.80436 A26 1.59474 0.00000 0.00000 0.00025 0.00025 1.59499 A27 1.76396 0.00001 0.00000 -0.00009 -0.00009 1.76387 A28 2.07375 0.00001 0.00000 0.00009 0.00009 2.07384 A29 2.08887 -0.00002 0.00000 -0.00014 -0.00014 2.08873 A30 2.00172 0.00000 0.00000 0.00000 0.00000 2.00173 D1 1.13023 -0.00003 0.00000 -0.00049 -0.00050 1.12974 D2 -1.63874 0.00001 0.00000 -0.00026 -0.00026 -1.63900 D3 3.07138 0.00000 0.00000 0.00001 0.00001 3.07139 D4 0.30240 0.00003 0.00000 0.00025 0.00025 0.30265 D5 -0.60083 -0.00003 0.00000 -0.00023 -0.00023 -0.60106 D6 2.91338 0.00001 0.00000 0.00001 0.00001 2.91338 D7 0.00049 0.00000 0.00000 0.00104 0.00104 0.00153 D8 -2.09543 -0.00001 0.00000 0.00088 0.00088 -2.09455 D9 2.17199 -0.00002 0.00000 0.00083 0.00083 2.17282 D10 -2.16955 -0.00001 0.00000 0.00077 0.00077 -2.16878 D11 2.01772 -0.00002 0.00000 0.00061 0.00061 2.01833 D12 0.00195 -0.00003 0.00000 0.00056 0.00056 0.00251 D13 2.09771 -0.00001 0.00000 0.00086 0.00086 2.09857 D14 0.00180 -0.00002 0.00000 0.00070 0.00070 0.00249 D15 -2.01398 -0.00002 0.00000 0.00065 0.00065 -2.01333 D16 -1.12962 0.00002 0.00000 -0.00079 -0.00079 -1.13041 D17 -3.07047 -0.00001 0.00000 -0.00090 -0.00090 -3.07138 D18 0.60155 0.00001 0.00000 -0.00087 -0.00087 0.60068 D19 1.63936 -0.00001 0.00000 -0.00101 -0.00101 1.63835 D20 -0.30149 -0.00004 0.00000 -0.00112 -0.00112 -0.30261 D21 -2.91266 -0.00002 0.00000 -0.00109 -0.00109 -2.91375 D22 -0.00163 0.00000 0.00000 0.00166 0.00166 0.00004 D23 2.09448 0.00001 0.00000 0.00195 0.00195 2.09643 D24 -2.17288 0.00001 0.00000 0.00194 0.00194 -2.17095 D25 2.16808 0.00002 0.00000 0.00208 0.00208 2.17015 D26 -2.01900 0.00003 0.00000 0.00236 0.00236 -2.01664 D27 -0.00318 0.00003 0.00000 0.00235 0.00235 -0.00083 D28 -2.09926 0.00003 0.00000 0.00211 0.00211 -2.09715 D29 -0.00315 0.00003 0.00000 0.00240 0.00240 -0.00076 D30 2.01266 0.00004 0.00000 0.00239 0.00239 2.01505 D31 1.13166 -0.00003 0.00000 -0.00096 -0.00096 1.13071 D32 -1.63817 0.00000 0.00000 -0.00049 -0.00049 -1.63866 D33 -0.59926 -0.00002 0.00000 -0.00087 -0.00087 -0.60013 D34 2.91409 0.00001 0.00000 -0.00040 -0.00040 2.91369 D35 3.07263 0.00001 0.00000 -0.00057 -0.00057 3.07206 D36 0.30280 0.00004 0.00000 -0.00011 -0.00011 0.30269 D37 -1.13118 0.00003 0.00000 -0.00031 -0.00031 -1.13149 D38 0.59929 0.00004 0.00000 -0.00001 -0.00001 0.59928 D39 -3.07320 0.00001 0.00000 -0.00011 -0.00011 -3.07331 D40 1.63866 -0.00001 0.00000 -0.00079 -0.00079 1.63787 D41 -2.91406 0.00001 0.00000 -0.00048 -0.00048 -2.91454 D42 -0.30336 -0.00002 0.00000 -0.00058 -0.00058 -0.30394 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003179 0.001800 NO RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-2.733402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903559 2.390001 1.385290 2 6 0 0.649347 1.084524 1.758844 3 6 0 0.739222 0.040946 0.858190 4 6 0 -0.817485 0.465702 -0.548045 5 6 0 -1.372043 1.636041 -0.067280 6 6 0 -0.651990 2.814086 -0.021976 7 1 0 0.760974 3.182728 2.095649 8 1 0 0.053310 0.928114 2.641394 9 1 0 -2.226375 1.550823 0.581875 10 1 0 0.066324 3.012096 -0.795822 11 1 0 -1.092715 3.690098 0.415812 12 1 0 1.659548 2.580328 0.646214 13 1 0 0.471726 -0.952008 1.167779 14 1 0 1.484680 0.084726 0.085967 15 1 0 -0.109801 0.520615 -1.354372 16 1 0 -1.383873 -0.445902 -0.509543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381461 0.000000 3 C 2.413068 1.381416 0.000000 4 C 3.225322 2.802905 2.140386 0.000000 5 C 2.802995 2.779374 2.803259 1.381435 0.000000 6 C 2.140089 2.802888 3.224975 2.412269 1.381419 7 H 1.073944 2.127993 3.376769 4.106444 3.408851 8 H 2.106617 1.076391 2.106504 3.338358 3.141609 9 H 3.338590 3.142048 3.339287 2.106936 1.076358 10 H 2.417688 3.252963 3.466450 2.706776 2.119718 11 H 2.572012 3.409916 4.107066 3.376611 2.128509 12 H 1.074234 2.120350 2.709316 3.468947 3.254427 13 H 3.376805 2.127997 1.073945 2.572162 3.409230 14 H 2.709287 2.120353 1.074222 2.418073 3.254371 15 H 3.468033 3.253678 2.417924 1.074242 2.119914 16 H 4.106711 3.409071 2.572012 1.073917 2.128432 6 7 8 9 10 6 C 0.000000 7 H 2.572295 0.000000 8 H 3.338844 2.425265 0.000000 9 H 2.106931 3.725437 3.134701 0.000000 10 H 1.074254 2.978634 4.019653 3.047924 0.000000 11 H 1.073916 2.552536 3.727619 2.426780 1.808623 12 H 2.417504 1.808641 3.048042 4.020499 2.191860 13 H 4.106302 4.247428 2.425174 3.726552 4.442319 14 H 3.467912 3.763002 3.048004 4.020857 3.370279 15 H 2.707260 4.443843 4.019802 3.047994 2.559390 16 H 3.376521 4.955234 3.725831 2.426502 3.760688 11 12 13 14 15 11 H 0.000000 12 H 2.976511 0.000000 13 H 4.956013 3.763024 0.000000 14 H 4.444150 2.563686 1.808648 0.000000 15 H 3.761023 3.372738 2.977925 2.192475 0.000000 16 H 4.248240 4.444800 2.552018 2.977380 1.808632 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 -1.070321 -1.206406 -0.177949 2 6 0 -1.389711 0.000395 0.413706 3 6 0 -1.069902 1.206662 -0.178708 4 6 0 1.070484 1.205990 -0.178121 5 6 0 1.389663 -0.000420 0.414383 6 6 0 1.069767 -1.206279 -0.178821 7 1 0 -1.276440 -2.123362 0.341727 8 1 0 -1.567379 0.000833 1.475333 9 1 0 1.567322 -0.000776 1.475978 10 1 0 1.095319 -1.279262 -1.250288 11 1 0 1.276093 -2.124539 0.338405 12 1 0 -1.096539 -1.282062 -1.249194 13 1 0 -1.275655 2.124066 0.340321 14 1 0 -1.095719 1.281624 -1.250000 15 1 0 1.096756 1.280127 -1.249480 16 1 0 1.276363 2.123701 0.340261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350621 3.7584373 2.3801971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305324669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000000 0.000386 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802157 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071132 0.000007633 -0.000012308 2 6 0.000097215 -0.000044729 0.000017405 3 6 -0.000064914 0.000014936 0.000050990 4 6 -0.000014218 -0.000001757 0.000059209 5 6 -0.000014925 -0.000026509 -0.000138281 6 6 0.000047149 0.000013237 0.000038624 7 1 0.000028138 0.000007412 -0.000010194 8 1 -0.000021104 0.000016329 -0.000030243 9 1 0.000027463 -0.000005254 0.000018406 10 1 -0.000016344 0.000037762 -0.000002291 11 1 -0.000025046 -0.000014882 0.000015748 12 1 0.000016050 -0.000025926 0.000011014 13 1 0.000034371 -0.000003733 -0.000007858 14 1 0.000009812 0.000026204 -0.000000726 15 1 0.000000630 -0.000015866 0.000000580 16 1 -0.000033143 0.000015141 -0.000010074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138281 RMS 0.000036221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041425 RMS 0.000015282 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 7 8 9 10 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 --- -0.17540 0.00421 0.01322 0.01584 0.02028 Eigenvalues --- 0.02185 0.03973 0.04291 0.05269 0.05711 Eigenvalues --- 0.06284 0.06408 0.06577 0.07001 0.07118 Eigenvalues --- 0.07720 0.07861 0.08221 0.08282 0.08693 Eigenvalues --- 0.09750 0.10410 0.11874 0.14990 0.15025 Eigenvalues --- 0.15849 0.19239 0.22669 0.34410 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34449 0.34521 Eigenvalues --- 0.34540 0.34616 0.35426 0.38735 0.39013 Eigenvalues --- 0.41280 0.523881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.62720 -0.50468 -0.19220 -0.17876 0.17655 R5 D17 D5 D20 D36 1 0.17188 -0.13229 0.12602 -0.12113 0.11867 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06066 -0.19220 -0.00004 -0.17540 2 R2 -0.49627 0.62720 0.00002 0.00421 3 R3 0.00142 -0.00731 0.00002 0.01322 4 R4 0.00026 -0.00378 -0.00002 0.01584 5 R5 -0.06375 0.17188 0.00001 0.02028 6 R6 -0.00252 0.01670 -0.00003 0.02185 7 R7 0.59600 -0.50468 0.00002 0.03973 8 R8 -0.00770 0.00007 0.00002 0.04291 9 R9 -0.00644 0.00384 0.00001 0.05269 10 R10 -0.06744 0.17655 -0.00001 0.05711 11 R11 -0.00644 0.00591 0.00000 0.06284 12 R12 -0.00771 0.00144 0.00000 0.06408 13 R13 0.05345 -0.17876 0.00000 0.06577 14 R14 -0.00252 0.01541 -0.00001 0.07001 15 R15 0.00027 -0.00209 -0.00001 0.07118 16 R16 0.00141 -0.00870 -0.00002 0.07720 17 A1 0.15505 -0.11562 -0.00001 0.07861 18 A2 -0.05078 0.03601 0.00000 0.08221 19 A3 -0.01914 0.02642 0.00000 0.08282 20 A4 0.04240 0.02689 -0.00001 0.08693 21 A5 -0.02582 -0.07657 0.00000 0.09750 22 A6 -0.02083 0.02262 -0.00001 0.10410 23 A7 -0.01600 -0.02254 0.00007 0.11874 24 A8 -0.00336 0.01487 0.00000 0.14990 25 A9 0.00993 0.01022 -0.00001 0.15025 26 A10 -0.08615 0.09831 0.00001 0.15849 27 A11 0.05314 -0.05954 0.00001 0.19239 28 A12 0.01215 -0.00898 0.00007 0.22669 29 A13 -0.05842 0.01225 0.00000 0.34410 30 A14 -0.02861 0.05035 0.00000 0.34436 31 A15 0.02325 -0.01288 -0.00001 0.34437 32 A16 -0.10151 0.10671 0.00000 0.34441 33 A17 -0.02474 0.04580 -0.00001 0.34441 34 A18 -0.06994 0.01666 0.00001 0.34449 35 A19 0.03645 -0.01427 0.00000 0.34521 36 A20 0.04950 -0.05513 0.00000 0.34540 37 A21 0.01512 -0.01692 0.00000 0.34616 38 A22 0.00066 -0.04908 -0.00003 0.35426 39 A23 0.00784 0.01882 0.00000 0.38735 40 A24 0.01434 0.02154 -0.00004 0.39013 41 A25 0.06501 -0.05950 0.00004 0.41280 42 A26 -0.01447 -0.06964 -0.00003 0.52388 43 A27 0.07065 0.00205 0.000001000.00000 44 A28 0.00037 0.01068 0.000001000.00000 45 A29 -0.04678 0.03583 0.000001000.00000 46 A30 -0.01598 0.01747 0.000001000.00000 47 D1 0.00060 -0.02532 0.000001000.00000 48 D2 0.02681 -0.03553 0.000001000.00000 49 D3 0.13813 -0.05591 0.000001000.00000 50 D4 0.16433 -0.06613 0.000001000.00000 51 D5 -0.05497 0.12602 0.000001000.00000 52 D6 -0.02877 0.11580 0.000001000.00000 53 D7 0.01111 -0.00252 0.000001000.00000 54 D8 0.00412 0.01635 0.000001000.00000 55 D9 0.01534 0.01407 0.000001000.00000 56 D10 -0.01274 -0.00737 0.000001000.00000 57 D11 -0.01973 0.01150 0.000001000.00000 58 D12 -0.00851 0.00922 0.000001000.00000 59 D13 0.00944 -0.01632 0.000001000.00000 60 D14 0.00246 0.00255 0.000001000.00000 61 D15 0.01367 0.00027 0.000001000.00000 62 D16 0.12052 -0.07632 0.000001000.00000 63 D17 0.22847 -0.13229 0.000001000.00000 64 D18 0.03907 0.03929 0.000001000.00000 65 D19 0.09162 -0.06516 0.000001000.00000 66 D20 0.19957 -0.12113 0.000001000.00000 67 D21 0.01016 0.05045 0.000001000.00000 68 D22 -0.01807 -0.00604 0.000001000.00000 69 D23 -0.00411 0.01004 0.000001000.00000 70 D24 -0.00262 0.00511 0.000001000.00000 71 D25 -0.01846 -0.02732 0.000001000.00000 72 D26 -0.00449 -0.01124 0.000001000.00000 73 D27 -0.00300 -0.01616 0.000001000.00000 74 D28 -0.00815 -0.02758 0.000001000.00000 75 D29 0.00581 -0.01149 0.000001000.00000 76 D30 0.00731 -0.01642 0.000001000.00000 77 D31 -0.00785 0.02800 0.000001000.00000 78 D32 -0.07987 0.04912 0.000001000.00000 79 D33 0.07005 -0.08533 0.000001000.00000 80 D34 -0.00198 -0.06421 0.000001000.00000 81 D35 -0.14279 0.09756 0.000001000.00000 82 D36 -0.21482 0.11867 0.000001000.00000 83 D37 -0.07681 0.06222 0.000001000.00000 84 D38 -0.05515 -0.05244 0.000001000.00000 85 D39 -0.18828 0.08447 0.000001000.00000 86 D40 -0.00610 0.04055 0.000001000.00000 87 D41 0.01556 -0.07411 0.000001000.00000 88 D42 -0.11757 0.06280 0.000001000.00000 RFO step: Lambda0=8.231226270D-09 Lambda=-3.04460266D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054728 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00001 0.00000 -0.00003 -0.00003 2.61055 R2 4.04418 0.00000 0.00000 -0.00010 -0.00010 4.04408 R3 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R5 2.61050 -0.00004 0.00000 0.00002 0.00002 2.61051 R6 2.03408 -0.00002 0.00000 -0.00001 -0.00001 2.03408 R7 4.04474 0.00003 0.00000 -0.00038 -0.00038 4.04436 R8 2.02946 -0.00001 0.00000 -0.00003 -0.00003 2.02943 R9 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R10 2.61053 -0.00004 0.00000 0.00008 0.00008 2.61061 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 R13 2.61050 0.00003 0.00000 0.00004 0.00004 2.61055 R14 2.03402 -0.00001 0.00000 0.00001 0.00001 2.03403 R15 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R16 2.02941 0.00000 0.00000 0.00002 0.00002 2.02943 A1 1.80423 0.00001 0.00000 0.00015 0.00015 1.80438 A2 2.08777 0.00000 0.00000 0.00009 0.00009 2.08786 A3 2.07484 -0.00001 0.00000 -0.00020 -0.00020 2.07464 A4 1.76417 0.00001 0.00000 0.00015 0.00015 1.76432 A5 1.59480 0.00001 0.00000 -0.00001 -0.00001 1.59480 A6 2.00174 0.00000 0.00000 -0.00005 -0.00005 2.00170 A7 2.12424 0.00003 0.00000 -0.00031 -0.00031 2.12393 A8 2.04983 -0.00002 0.00000 0.00006 0.00006 2.04989 A9 2.04972 -0.00001 0.00000 0.00015 0.00015 2.04987 A10 1.80402 0.00001 0.00000 0.00014 0.00014 1.80416 A11 2.08785 0.00000 0.00000 0.00021 0.00021 2.08806 A12 2.07493 -0.00001 0.00000 -0.00035 -0.00035 2.07458 A13 1.76371 0.00001 0.00000 0.00004 0.00004 1.76375 A14 1.59513 0.00000 0.00000 0.00014 0.00014 1.59527 A15 2.00177 0.00000 0.00000 -0.00005 -0.00005 2.00172 A16 1.80435 -0.00001 0.00000 0.00008 0.00008 1.80444 A17 1.59496 -0.00001 0.00000 -0.00001 -0.00001 1.59495 A18 1.76356 0.00003 0.00000 0.00037 0.00037 1.76393 A19 2.07416 0.00000 0.00000 0.00021 0.00021 2.07437 A20 2.08857 -0.00001 0.00000 -0.00035 -0.00035 2.08823 A21 2.00176 0.00000 0.00000 -0.00008 -0.00008 2.00168 A22 2.12308 0.00004 0.00000 0.00037 0.00037 2.12346 A23 2.05042 -0.00002 0.00000 -0.00029 -0.00029 2.05013 A24 2.05044 -0.00002 0.00000 -0.00028 -0.00028 2.05016 A25 1.80436 0.00000 0.00000 -0.00003 -0.00003 1.80433 A26 1.59499 0.00001 0.00000 0.00016 0.00016 1.59515 A27 1.76387 0.00001 0.00000 -0.00002 -0.00002 1.76385 A28 2.07384 0.00000 0.00000 0.00020 0.00020 2.07405 A29 2.08873 -0.00001 0.00000 -0.00020 -0.00020 2.08853 A30 2.00173 0.00000 0.00000 -0.00004 -0.00004 2.00168 D1 1.12974 -0.00001 0.00000 -0.00020 -0.00020 1.12954 D2 -1.63900 0.00001 0.00000 0.00004 0.00004 -1.63896 D3 3.07139 0.00000 0.00000 0.00014 0.00014 3.07153 D4 0.30265 0.00002 0.00000 0.00037 0.00037 0.30302 D5 -0.60106 -0.00003 0.00000 -0.00021 -0.00021 -0.60128 D6 2.91338 -0.00001 0.00000 0.00002 0.00002 2.91341 D7 0.00153 -0.00001 0.00000 0.00023 0.00023 0.00176 D8 -2.09455 -0.00002 0.00000 -0.00002 -0.00002 -2.09457 D9 2.17282 -0.00002 0.00000 -0.00002 -0.00002 2.17280 D10 -2.16878 -0.00001 0.00000 0.00000 0.00000 -2.16878 D11 2.01833 -0.00002 0.00000 -0.00025 -0.00025 2.01808 D12 0.00251 -0.00002 0.00000 -0.00024 -0.00024 0.00227 D13 2.09857 -0.00001 0.00000 0.00004 0.00004 2.09861 D14 0.00249 -0.00002 0.00000 -0.00021 -0.00021 0.00228 D15 -2.01333 -0.00002 0.00000 -0.00021 -0.00021 -2.01353 D16 -1.13041 0.00001 0.00000 -0.00048 -0.00048 -1.13090 D17 -3.07138 -0.00001 0.00000 -0.00074 -0.00074 -3.07211 D18 0.60068 0.00001 0.00000 -0.00034 -0.00034 0.60033 D19 1.63835 -0.00001 0.00000 -0.00074 -0.00074 1.63761 D20 -0.30261 -0.00003 0.00000 -0.00099 -0.00099 -0.30361 D21 -2.91375 -0.00001 0.00000 -0.00060 -0.00060 -2.91435 D22 0.00004 0.00000 0.00000 0.00114 0.00114 0.00118 D23 2.09643 0.00000 0.00000 0.00137 0.00137 2.09780 D24 -2.17095 0.00001 0.00000 0.00133 0.00133 -2.16961 D25 2.17015 0.00001 0.00000 0.00145 0.00145 2.17161 D26 -2.01664 0.00001 0.00000 0.00168 0.00168 -2.01495 D27 -0.00083 0.00001 0.00000 0.00164 0.00164 0.00081 D28 -2.09715 0.00001 0.00000 0.00144 0.00144 -2.09571 D29 -0.00076 0.00001 0.00000 0.00167 0.00167 0.00091 D30 2.01505 0.00002 0.00000 0.00163 0.00163 2.01668 D31 1.13071 -0.00002 0.00000 -0.00086 -0.00086 1.12985 D32 -1.63866 0.00000 0.00000 -0.00021 -0.00021 -1.63887 D33 -0.60013 -0.00001 0.00000 -0.00096 -0.00096 -0.60109 D34 2.91369 0.00001 0.00000 -0.00031 -0.00031 2.91337 D35 3.07206 0.00000 0.00000 -0.00051 -0.00051 3.07155 D36 0.30269 0.00003 0.00000 0.00014 0.00014 0.30283 D37 -1.13149 0.00002 0.00000 0.00023 0.00023 -1.13126 D38 0.59928 0.00003 0.00000 0.00047 0.00047 0.59974 D39 -3.07331 0.00002 0.00000 0.00037 0.00037 -3.07294 D40 1.63787 0.00000 0.00000 -0.00042 -0.00042 1.63745 D41 -2.91454 0.00000 0.00000 -0.00018 -0.00018 -2.91473 D42 -0.30394 -0.00001 0.00000 -0.00028 -0.00028 -0.30423 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002226 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-1.481212D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903340 2.389935 1.385534 2 6 0 0.649192 1.084432 1.758971 3 6 0 0.739339 0.041187 0.857945 4 6 0 -0.817672 0.465396 -0.547810 5 6 0 -1.371891 1.636170 -0.067597 6 6 0 -0.651708 2.814158 -0.022166 7 1 0 0.760780 3.182649 2.095900 8 1 0 0.052904 0.927853 2.641316 9 1 0 -2.226131 1.551206 0.581724 10 1 0 0.066733 3.012329 -0.795852 11 1 0 -1.092595 3.690111 0.415610 12 1 0 1.659565 2.580169 0.646669 13 1 0 0.472650 -0.952097 1.167120 14 1 0 1.484815 0.085837 0.085753 15 1 0 -0.110304 0.519437 -1.354475 16 1 0 -1.384611 -0.445857 -0.508668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381443 0.000000 3 C 2.412854 1.381425 0.000000 4 C 3.225454 2.802880 2.140183 0.000000 5 C 2.802932 2.779486 2.803193 1.381476 0.000000 6 C 2.140037 2.802988 3.224744 2.412577 1.381442 7 H 1.073936 2.128024 3.376651 4.106601 3.408900 8 H 2.106636 1.076387 2.106604 3.338007 3.141649 9 H 3.338138 3.141858 3.339232 2.106796 1.076365 10 H 2.417795 3.253178 3.466285 2.707502 2.119861 11 H 2.571957 3.409986 4.106859 3.376766 2.128419 12 H 1.074237 2.120211 2.708853 3.469258 3.254388 13 H 3.376741 2.128122 1.073930 2.572004 3.409690 14 H 2.708581 2.120169 1.074248 2.418039 3.253893 15 H 3.468989 3.254166 2.417730 1.074243 2.120083 16 H 4.106634 3.408861 2.572160 1.073934 2.128273 6 7 8 9 10 6 C 0.000000 7 H 2.572374 0.000000 8 H 3.338975 2.425421 0.000000 9 H 2.106784 3.725046 3.134404 0.000000 10 H 1.074254 2.978748 4.019870 3.047921 0.000000 11 H 1.073929 2.552624 3.727734 2.426399 1.808610 12 H 2.417453 1.808609 3.047970 4.020152 2.191973 13 H 4.106490 4.247560 2.425624 3.727282 4.442376 14 H 3.467003 3.762334 3.047993 4.020499 3.369353 15 H 2.708119 4.444836 4.019923 3.047973 2.560842 16 H 3.376615 4.955051 3.725041 2.425979 3.761373 11 12 13 14 15 11 H 0.000000 12 H 2.976532 0.000000 13 H 4.956294 3.762517 0.000000 14 H 4.443269 2.562588 1.808629 0.000000 15 H 3.761817 3.373964 2.977195 2.192412 0.000000 16 H 4.248035 4.445070 2.552247 2.978194 1.808602 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 -1.070908 -1.205881 -0.177656 2 6 0 -1.389732 0.001122 0.413852 3 6 0 -1.069209 1.206972 -0.179043 4 6 0 1.070974 1.205736 -0.177729 5 6 0 1.389754 -0.001149 0.414119 6 6 0 1.069128 -1.206840 -0.179086 7 1 0 -1.277513 -2.122726 0.342005 8 1 0 -1.567169 0.001875 1.475513 9 1 0 1.567232 -0.001873 1.475751 10 1 0 1.094536 -1.280041 -1.250542 11 1 0 1.275107 -2.125124 0.338262 12 1 0 -1.097436 -1.281500 -1.248900 13 1 0 -1.274935 2.124833 0.339159 14 1 0 -1.094796 1.281086 -1.250426 15 1 0 1.097616 1.280799 -1.249015 16 1 0 1.277310 2.122908 0.341457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349992 3.7585647 2.3801917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8307584846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000236 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802343 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -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 -0.000027953 0.000014840 -0.000007745 2 6 0.000053929 -0.000031632 0.000005421 3 6 -0.000038500 0.000006150 0.000026165 4 6 -0.000009200 0.000011640 0.000039316 5 6 0.000008933 -0.000012053 -0.000072594 6 6 0.000008781 -0.000009276 0.000013924 7 1 0.000010993 0.000012344 -0.000008521 8 1 -0.000005101 0.000003811 -0.000020238 9 1 0.000014764 -0.000000121 0.000010030 10 1 -0.000010055 0.000022657 -0.000001516 11 1 -0.000016153 -0.000016122 0.000010568 12 1 0.000009689 -0.000014104 0.000006230 13 1 0.000010449 -0.000006348 -0.000001065 14 1 0.000000758 0.000008711 0.000007185 15 1 0.000002939 -0.000001108 0.000004282 16 1 -0.000014274 0.000010611 -0.000011442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072594 RMS 0.000019511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034706 RMS 0.000009376 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 7 8 9 10 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 --- -0.17528 0.00543 0.01046 0.01538 0.01908 Eigenvalues --- 0.02038 0.04062 0.04285 0.05255 0.05647 Eigenvalues --- 0.06283 0.06408 0.06574 0.06981 0.07098 Eigenvalues --- 0.07710 0.07861 0.08220 0.08282 0.08689 Eigenvalues --- 0.09732 0.10407 0.11472 0.14985 0.15014 Eigenvalues --- 0.15854 0.19226 0.22588 0.34410 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34450 0.34523 Eigenvalues --- 0.34543 0.34618 0.35383 0.38728 0.38971 Eigenvalues --- 0.41272 0.524281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.62622 -0.50667 -0.19212 -0.17883 0.17697 R5 D17 D5 D20 D36 1 0.17248 -0.12782 0.12540 -0.11598 0.11558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06064 -0.19212 -0.00002 -0.17528 2 R2 -0.49633 0.62622 0.00000 0.00543 3 R3 0.00141 -0.00723 -0.00002 0.01046 4 R4 0.00026 -0.00410 0.00001 0.01538 5 R5 -0.06374 0.17248 0.00001 0.01908 6 R6 -0.00252 0.01692 0.00000 0.02038 7 R7 0.59595 -0.50667 0.00001 0.04062 8 R8 -0.00771 0.00027 0.00002 0.04285 9 R9 -0.00644 0.00362 0.00000 0.05255 10 R10 -0.06746 0.17697 -0.00001 0.05647 11 R11 -0.00644 0.00589 0.00000 0.06283 12 R12 -0.00771 0.00139 0.00001 0.06408 13 R13 0.05346 -0.17883 0.00000 0.06574 14 R14 -0.00252 0.01551 0.00000 0.06981 15 R15 0.00026 -0.00228 -0.00001 0.07098 16 R16 0.00141 -0.00885 -0.00001 0.07710 17 A1 0.15510 -0.11555 0.00000 0.07861 18 A2 -0.05080 0.03558 0.00000 0.08220 19 A3 -0.01919 0.02755 0.00000 0.08282 20 A4 0.04238 0.02652 -0.00001 0.08689 21 A5 -0.02582 -0.07827 0.00000 0.09732 22 A6 -0.02085 0.02299 -0.00001 0.10407 23 A7 -0.01607 -0.02041 0.00004 0.11472 24 A8 -0.00335 0.01397 0.00000 0.14985 25 A9 0.00996 0.00929 0.00000 0.15014 26 A10 -0.08608 0.09822 0.00001 0.15854 27 A11 0.05318 -0.06058 0.00000 0.19226 28 A12 0.01215 -0.00676 0.00004 0.22588 29 A13 -0.05842 0.01132 0.00000 0.34410 30 A14 -0.02868 0.04848 0.00000 0.34436 31 A15 0.02327 -0.01259 0.00000 0.34437 32 A16 -0.10148 0.10747 0.00000 0.34441 33 A17 -0.02476 0.04362 0.00000 0.34441 34 A18 -0.06997 0.01463 0.00000 0.34450 35 A19 0.03650 -0.01485 0.00000 0.34523 36 A20 0.04952 -0.05337 0.00000 0.34543 37 A21 0.01514 -0.01656 0.00001 0.34618 38 A22 0.00073 -0.05047 -0.00002 0.35383 39 A23 0.00780 0.02014 -0.00003 0.38728 40 A24 0.01432 0.02259 -0.00001 0.38971 41 A25 0.06506 -0.05920 0.00000 0.41272 42 A26 -0.01453 -0.07207 -0.00003 0.52428 43 A27 0.07068 0.00216 0.000001000.00000 44 A28 0.00041 0.00942 0.000001000.00000 45 A29 -0.04683 0.03767 0.000001000.00000 46 A30 -0.01599 0.01778 0.000001000.00000 47 D1 0.00052 -0.02750 0.000001000.00000 48 D2 0.02678 -0.03838 0.000001000.00000 49 D3 0.13809 -0.05872 0.000001000.00000 50 D4 0.16435 -0.06961 0.000001000.00000 51 D5 -0.05503 0.12540 0.000001000.00000 52 D6 -0.02877 0.11452 0.000001000.00000 53 D7 0.01118 -0.00084 0.000001000.00000 54 D8 0.00415 0.02002 0.000001000.00000 55 D9 0.01537 0.01796 0.000001000.00000 56 D10 -0.01274 -0.00506 0.000001000.00000 57 D11 -0.01977 0.01580 0.000001000.00000 58 D12 -0.00854 0.01374 0.000001000.00000 59 D13 0.00947 -0.01395 0.000001000.00000 60 D14 0.00244 0.00691 0.000001000.00000 61 D15 0.01367 0.00485 0.000001000.00000 62 D16 0.12057 -0.07355 0.000001000.00000 63 D17 0.22848 -0.12782 0.000001000.00000 64 D18 0.03912 0.04048 0.000001000.00000 65 D19 0.09161 -0.06171 0.000001000.00000 66 D20 0.19952 -0.11598 0.000001000.00000 67 D21 0.01016 0.05232 0.000001000.00000 68 D22 -0.01799 -0.00892 0.000001000.00000 69 D23 -0.00399 0.00607 0.000001000.00000 70 D24 -0.00251 0.00079 0.000001000.00000 71 D25 -0.01834 -0.03175 0.000001000.00000 72 D26 -0.00434 -0.01675 0.000001000.00000 73 D27 -0.00285 -0.02203 0.000001000.00000 74 D28 -0.00804 -0.03224 0.000001000.00000 75 D29 0.00597 -0.01725 0.000001000.00000 76 D30 0.00745 -0.02252 0.000001000.00000 77 D31 -0.00797 0.02934 0.000001000.00000 78 D32 -0.07993 0.04722 0.000001000.00000 79 D33 0.06994 -0.08170 0.000001000.00000 80 D34 -0.00202 -0.06383 0.000001000.00000 81 D35 -0.14287 0.09770 0.000001000.00000 82 D36 -0.21483 0.11558 0.000001000.00000 83 D37 -0.07670 0.06161 0.000001000.00000 84 D38 -0.05505 -0.05621 0.000001000.00000 85 D39 -0.18819 0.08261 0.000001000.00000 86 D40 -0.00607 0.04323 0.000001000.00000 87 D41 0.01558 -0.07458 0.000001000.00000 88 D42 -0.11756 0.06423 0.000001000.00000 RFO step: Lambda0=2.117383574D-09 Lambda=-1.09270107D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025256 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00001 0.00000 0.00003 0.00003 2.61058 R2 4.04408 0.00000 0.00000 -0.00009 -0.00009 4.04400 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.61051 -0.00003 0.00000 0.00002 0.00002 2.61053 R6 2.03408 -0.00001 0.00000 -0.00002 -0.00002 2.03406 R7 4.04436 0.00001 0.00000 -0.00025 -0.00025 4.04411 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61061 -0.00003 0.00000 -0.00002 -0.00002 2.61060 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 -0.00001 0.00000 -0.00003 -0.00003 2.61052 R14 2.03403 -0.00001 0.00000 0.00001 0.00001 2.03404 R15 2.03005 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80438 -0.00001 0.00000 0.00003 0.00003 1.80441 A2 2.08786 0.00000 0.00000 0.00015 0.00015 2.08801 A3 2.07464 0.00000 0.00000 -0.00015 -0.00015 2.07448 A4 1.76432 0.00000 0.00000 -0.00004 -0.00004 1.76428 A5 1.59480 0.00001 0.00000 0.00005 0.00005 1.59484 A6 2.00170 0.00000 0.00000 -0.00002 -0.00002 2.00167 A7 2.12393 0.00002 0.00000 -0.00015 -0.00015 2.12378 A8 2.04989 -0.00001 0.00000 0.00006 0.00006 2.04996 A9 2.04987 -0.00001 0.00000 0.00003 0.00003 2.04990 A10 1.80416 0.00000 0.00000 0.00008 0.00008 1.80425 A11 2.08806 0.00000 0.00000 0.00011 0.00011 2.08817 A12 2.07458 -0.00001 0.00000 -0.00018 -0.00018 2.07440 A13 1.76375 0.00001 0.00000 0.00008 0.00008 1.76383 A14 1.59527 0.00000 0.00000 0.00000 0.00000 1.59527 A15 2.00172 0.00000 0.00000 -0.00003 -0.00003 2.00170 A16 1.80444 0.00000 0.00000 0.00003 0.00003 1.80446 A17 1.59495 0.00000 0.00000 0.00007 0.00007 1.59502 A18 1.76393 0.00001 0.00000 0.00009 0.00009 1.76402 A19 2.07437 0.00000 0.00000 0.00008 0.00008 2.07445 A20 2.08823 -0.00001 0.00000 -0.00015 -0.00015 2.08808 A21 2.00168 0.00000 0.00000 -0.00002 -0.00002 2.00166 A22 2.12346 0.00002 0.00000 0.00018 0.00018 2.12364 A23 2.05013 -0.00001 0.00000 -0.00013 -0.00013 2.05000 A24 2.05016 -0.00001 0.00000 -0.00014 -0.00014 2.05002 A25 1.80433 0.00000 0.00000 0.00002 0.00002 1.80435 A26 1.59515 0.00000 0.00000 0.00001 0.00001 1.59516 A27 1.76385 0.00001 0.00000 0.00010 0.00010 1.76396 A28 2.07405 0.00000 0.00000 0.00015 0.00015 2.07419 A29 2.08853 -0.00001 0.00000 -0.00019 -0.00019 2.08833 A30 2.00168 0.00000 0.00000 -0.00001 -0.00001 2.00167 D1 1.12954 -0.00001 0.00000 0.00019 0.00019 1.12973 D2 -1.63896 0.00001 0.00000 0.00034 0.00034 -1.63862 D3 3.07153 -0.00001 0.00000 0.00024 0.00024 3.07176 D4 0.30302 0.00001 0.00000 0.00039 0.00039 0.30341 D5 -0.60128 -0.00001 0.00000 0.00017 0.00017 -0.60111 D6 2.91341 0.00000 0.00000 0.00032 0.00032 2.91373 D7 0.00176 -0.00001 0.00000 -0.00050 -0.00050 0.00125 D8 -2.09457 -0.00001 0.00000 -0.00066 -0.00066 -2.09523 D9 2.17280 -0.00001 0.00000 -0.00067 -0.00067 2.17214 D10 -2.16878 -0.00001 0.00000 -0.00066 -0.00066 -2.16944 D11 2.01808 -0.00001 0.00000 -0.00082 -0.00082 2.01726 D12 0.00227 -0.00001 0.00000 -0.00083 -0.00083 0.00144 D13 2.09861 -0.00001 0.00000 -0.00064 -0.00064 2.09796 D14 0.00228 -0.00001 0.00000 -0.00080 -0.00080 0.00148 D15 -2.01353 -0.00001 0.00000 -0.00081 -0.00081 -2.01434 D16 -1.13090 0.00001 0.00000 0.00006 0.00006 -1.13083 D17 -3.07211 0.00000 0.00000 -0.00014 -0.00014 -3.07226 D18 0.60033 0.00001 0.00000 0.00006 0.00006 0.60040 D19 1.63761 0.00000 0.00000 -0.00008 -0.00008 1.63753 D20 -0.30361 -0.00001 0.00000 -0.00029 -0.00029 -0.30389 D21 -2.91435 0.00000 0.00000 -0.00008 -0.00008 -2.91443 D22 0.00118 0.00000 0.00000 -0.00006 -0.00006 0.00112 D23 2.09780 0.00000 0.00000 0.00004 0.00004 2.09785 D24 -2.16961 0.00000 0.00000 0.00005 0.00005 -2.16956 D25 2.17161 0.00000 0.00000 0.00012 0.00012 2.17173 D26 -2.01495 0.00000 0.00000 0.00023 0.00023 -2.01472 D27 0.00081 0.00001 0.00000 0.00024 0.00024 0.00105 D28 -2.09571 0.00000 0.00000 0.00010 0.00010 -2.09561 D29 0.00091 0.00000 0.00000 0.00021 0.00021 0.00113 D30 2.01668 0.00001 0.00000 0.00022 0.00022 2.01690 D31 1.12985 -0.00001 0.00000 -0.00010 -0.00010 1.12975 D32 -1.63887 0.00000 0.00000 0.00018 0.00018 -1.63869 D33 -0.60109 0.00000 0.00000 -0.00023 -0.00023 -0.60132 D34 2.91337 0.00001 0.00000 0.00006 0.00006 2.91343 D35 3.07155 0.00001 0.00000 -0.00004 -0.00004 3.07152 D36 0.30283 0.00002 0.00000 0.00025 0.00025 0.30308 D37 -1.13126 0.00001 0.00000 0.00039 0.00039 -1.13087 D38 0.59974 0.00002 0.00000 0.00046 0.00046 0.60021 D39 -3.07294 0.00001 0.00000 0.00034 0.00034 -3.07260 D40 1.63745 0.00000 0.00000 0.00011 0.00011 1.63756 D41 -2.91473 0.00001 0.00000 0.00018 0.00018 -2.91454 D42 -0.30423 0.00000 0.00000 0.00006 0.00006 -0.30417 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-5.357701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 2.8994 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1402 1.5482 3.3643 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3168 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3835 64.3704 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6257 121.8654 112.9022 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8679 121.659 113.0489 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0883 96.8277 111.4218 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3751 109.907 112.9209 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6887 116.4751 106.6521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6924 125.2996 125.2996 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4503 118.977 115.719 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4489 115.719 118.977 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.371 100.0 60.9822 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.637 112.9022 121.8654 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8647 113.0489 121.659 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0556 111.4218 98.0324 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4022 112.9209 112.0146 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6903 106.6521 116.4751 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3866 102.5154 60.9822 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3837 110.3504 112.0146 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0657 117.6689 98.0324 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8527 109.747 121.659 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6466 109.7725 121.8654 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6877 106.6521 116.4751 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.665 126.6057 125.2996 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4638 115.719 118.977 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4655 112.5261 115.719 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3805 81.7376 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3952 108.9665 112.9209 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0614 92.1293 111.4218 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.834 118.2269 113.0489 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6637 123.868 112.9022 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6881 116.4751 106.6521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7178 97.8006 118.5995 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9057 -81.4018 -60.626 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9854 179.5812 -122.9048 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.362 0.3789 57.8697 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4507 -0.7016 -1.7186 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9259 -179.904 179.0559 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.1006 -0.3527 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.01 -117.447 -120.4108 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4925 123.5729 119.5818 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.2619 -122.5121 -119.5818 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.6274 120.3936 120.0074 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.1299 1.4136 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.2412 116.0962 120.4108 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.1306 -0.9981 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.3669 -119.9781 -120.0074 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7956 -118.5995 -98.5947 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0192 122.9048 -179.5812 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3966 1.7187 0.7016 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8281 60.626 80.6076 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3954 -57.8697 -0.3789 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9797 -179.0559 179.904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0676 1.5701 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1954 118.4079 115.0322 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3096 -118.9373 -122.1008 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4239 121.1519 122.1008 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4484 -122.0103 -122.867 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0466 0.6445 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0754 -118.8407 -115.0322 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0524 -2.003 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5474 120.6519 122.867 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7355 86.765 98.5947 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9005 -65.797 -80.6076 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.44 -30.5039 -0.7016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9239 176.9341 -179.904 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9871 -147.4136 179.5812 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.351 60.0245 0.3789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8166 -78.7384 -118.5995 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3628 28.4071 1.7187 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0666 -165.7437 122.9048 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8191 74.5545 60.626 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.0015 -178.3 -179.0559 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4309 -12.4507 -57.8697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903340 2.389935 1.385534 2 6 0 0.649192 1.084432 1.758971 3 6 0 0.739339 0.041187 0.857945 4 6 0 -0.817672 0.465396 -0.547810 5 6 0 -1.371891 1.636170 -0.067597 6 6 0 -0.651708 2.814158 -0.022166 7 1 0 0.760780 3.182649 2.095900 8 1 0 0.052904 0.927853 2.641316 9 1 0 -2.226131 1.551206 0.581724 10 1 0 0.066733 3.012329 -0.795852 11 1 0 -1.092595 3.690111 0.415610 12 1 0 1.659565 2.580169 0.646669 13 1 0 0.472650 -0.952097 1.167120 14 1 0 1.484815 0.085837 0.085753 15 1 0 -0.110304 0.519437 -1.354475 16 1 0 -1.384611 -0.445857 -0.508668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381443 0.000000 3 C 2.412854 1.381425 0.000000 4 C 3.225454 2.802880 2.140183 0.000000 5 C 2.802932 2.779486 2.803193 1.381476 0.000000 6 C 2.140037 2.802988 3.224744 2.412577 1.381442 7 H 1.073936 2.128024 3.376651 4.106601 3.408900 8 H 2.106636 1.076387 2.106604 3.338007 3.141649 9 H 3.338138 3.141858 3.339232 2.106796 1.076365 10 H 2.417795 3.253178 3.466285 2.707502 2.119861 11 H 2.571957 3.409986 4.106859 3.376766 2.128419 12 H 1.074237 2.120211 2.708853 3.469258 3.254388 13 H 3.376741 2.128122 1.073930 2.572004 3.409690 14 H 2.708581 2.120169 1.074248 2.418039 3.253893 15 H 3.468989 3.254166 2.417730 1.074243 2.120083 16 H 4.106634 3.408861 2.572160 1.073934 2.128273 6 7 8 9 10 6 C 0.000000 7 H 2.572374 0.000000 8 H 3.338975 2.425421 0.000000 9 H 2.106784 3.725046 3.134404 0.000000 10 H 1.074254 2.978748 4.019870 3.047921 0.000000 11 H 1.073929 2.552624 3.727734 2.426399 1.808610 12 H 2.417453 1.808609 3.047970 4.020152 2.191973 13 H 4.106490 4.247560 2.425624 3.727282 4.442376 14 H 3.467003 3.762334 3.047993 4.020499 3.369353 15 H 2.708119 4.444836 4.019923 3.047973 2.560842 16 H 3.376615 4.955051 3.725041 2.425979 3.761373 11 12 13 14 15 11 H 0.000000 12 H 2.976532 0.000000 13 H 4.956294 3.762517 0.000000 14 H 4.443269 2.562588 1.808629 0.000000 15 H 3.761817 3.373964 2.977195 2.192412 0.000000 16 H 4.248035 4.445070 2.552247 2.978194 1.808602 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 -1.070908 -1.205881 -0.177656 2 6 0 -1.389732 0.001122 0.413852 3 6 0 -1.069209 1.206972 -0.179043 4 6 0 1.070974 1.205736 -0.177729 5 6 0 1.389754 -0.001149 0.414119 6 6 0 1.069128 -1.206840 -0.179086 7 1 0 -1.277513 -2.122726 0.342005 8 1 0 -1.567169 0.001875 1.475513 9 1 0 1.567232 -0.001873 1.475751 10 1 0 1.094536 -1.280041 -1.250542 11 1 0 1.275107 -2.125124 0.338262 12 1 0 -1.097436 -1.281500 -1.248900 13 1 0 -1.274935 2.124833 0.339159 14 1 0 -1.094796 1.281086 -1.250426 15 1 0 1.097616 1.280799 -1.249015 16 1 0 1.277310 2.122908 0.341457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349992 3.7585647 2.3801917 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94466 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52289 -0.50444 -0.48519 Alpha occ. eigenvalues -- -0.47664 -0.31344 -0.29214 Alpha virt. eigenvalues -- 0.14566 0.17064 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35700 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48107 0.53554 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87175 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00488 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09470 1.12980 1.16181 1.18650 Alpha virt. eigenvalues -- 1.25691 1.25789 1.31744 1.32587 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37365 1.40833 1.41338 Alpha virt. eigenvalues -- 1.43862 1.46688 1.47398 1.61229 1.78592 Alpha virt. eigenvalues -- 1.84863 1.86652 1.97386 2.11077 2.63460 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342156 0.439195 -0.105777 -0.020008 -0.032988 0.081192 2 C 0.439195 5.281974 0.439259 -0.032993 -0.086040 -0.032993 3 C -0.105777 0.439259 5.342042 0.081139 -0.032976 -0.020011 4 C -0.020008 -0.032993 0.081139 5.342095 0.439273 -0.105871 5 C -0.032988 -0.086040 -0.032976 0.439273 5.282033 0.439205 6 C 0.081192 -0.032993 -0.020011 -0.105871 0.439205 5.342081 7 H 0.392465 -0.044255 0.003247 0.000120 0.000417 -0.009480 8 H -0.043466 0.407767 -0.043470 0.000473 -0.000293 0.000475 9 H 0.000470 -0.000295 0.000476 -0.043428 0.407739 -0.043433 10 H -0.016292 -0.000076 0.000335 0.000912 -0.054355 0.395210 11 H -0.009501 0.000416 0.000120 0.003245 -0.044185 0.392452 12 H 0.395190 -0.054275 0.000910 0.000331 -0.000074 -0.016287 13 H 0.003246 -0.044238 0.392456 -0.009494 0.000417 0.000120 14 H 0.000913 -0.054291 0.395196 -0.016271 -0.000075 0.000333 15 H 0.000331 -0.000077 -0.016271 0.395200 -0.054304 0.000907 16 H 0.000120 0.000417 -0.009483 0.392458 -0.044220 0.003247 7 8 9 10 11 12 1 C 0.392465 -0.043466 0.000470 -0.016292 -0.009501 0.395190 2 C -0.044255 0.407767 -0.000295 -0.000076 0.000416 -0.054275 3 C 0.003247 -0.043470 0.000476 0.000335 0.000120 0.000910 4 C 0.000120 0.000473 -0.043428 0.000912 0.003245 0.000331 5 C 0.000417 -0.000293 0.407739 -0.054355 -0.044185 -0.000074 6 C -0.009480 0.000475 -0.043433 0.395210 0.392452 -0.016287 7 H 0.468372 -0.002372 -0.000007 0.000228 -0.000081 -0.023482 8 H -0.002372 0.469727 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469657 0.002374 -0.002363 -0.000006 10 H 0.000228 -0.000006 0.002374 0.477483 -0.023479 -0.001576 11 H -0.000081 -0.000007 -0.002363 -0.023479 0.468274 0.000225 12 H -0.023482 0.002372 -0.000006 -0.001576 0.000225 0.477376 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002371 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000913 0.000331 0.000120 2 C -0.044238 -0.054291 -0.000077 0.000417 3 C 0.392456 0.395196 -0.016271 -0.009483 4 C -0.009494 -0.016271 0.395200 0.392458 5 C 0.000417 -0.000075 -0.054304 -0.044220 6 C 0.000120 0.000333 0.000907 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002371 -0.002367 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468337 -0.023481 0.000225 -0.000081 14 H -0.023481 0.477408 -0.001574 0.000227 15 H 0.000225 -0.001574 0.477393 -0.023485 16 H -0.000081 0.000227 -0.023485 0.468329 Mulliken charges: 1 1 C -0.427246 2 C -0.219496 3 C -0.427193 4 C -0.427183 5 C -0.219575 6 C -0.427147 7 H 0.214918 8 H 0.208766 9 H 0.208782 10 H 0.217596 11 H 0.214975 12 H 0.217657 13 H 0.214960 14 H 0.217608 15 H 0.217644 16 H 0.214936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005328 2 C -0.010730 3 C 0.005374 4 C 0.005397 5 C -0.010793 6 C 0.005424 Electronic spatial extent (au): = 587.8006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8229 YY= -35.7152 ZZ= -36.1424 XY= 0.0045 XZ= -0.0004 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9294 YY= 3.1783 ZZ= 2.7511 XY= 0.0045 XZ= -0.0004 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 0.0000 ZZZ= -1.4126 XYY= 0.0016 XXY= -0.0018 XXZ= 2.2505 XZZ= -0.0002 YZZ= 0.0014 YYZ= 1.4207 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1895 YYYY= -307.7573 ZZZZ= -89.1438 XXXY= 0.0325 XXXZ= -0.0010 YYYX= -0.0046 YYYZ= 0.0001 ZZZX= 0.0016 ZZZY= -0.0009 XXYY= -116.4754 XXZZ= -75.9975 YYZZ= -68.2316 XXYZ= -0.0024 YYXZ= 0.0001 ZZXY= 0.0116 N-N= 2.288307584846D+02 E-N=-9.960071020971D+02 KE= 2.312134502777D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|KL1713|13-Oct-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.9033402087,2.3899354913,1.3855337141|C,0 .6491920958,1.0844324514,1.7589711255|C,0.7393390597,0.0411870811,0.85 79454281|C,-0.8176720902,0.4653956552,-0.5478099389|C,-1.3718913495,1. 6361702816,-0.0675965619|C,-0.6517081991,2.8141577286,-0.0221657933|H, 0.7607796279,3.1826487246,2.095899601|H,0.0529037936,0.9278534836,2.64 13158091|H,-2.2261309543,1.5512059819,0.5817240543|H,0.0667331505,3.01 23294009,-0.7958523302|H,-1.0925946817,3.6901111052,0.4156098006|H,1.6 595654161,2.5801688925,0.6466694944|H,0.4726504862,-0.952096674,1.1671 204377|H,1.484814918,0.0858369245,0.0857534732|H,-0.1103038925,0.51943 70093,-1.3544747229|H,-1.3846107591,-0.4458573576,-0.5086684907||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6028023|RMSD=9.992e-009|RMSF=1.9 51e-005|Dipole=0.0424537,0.0070702,-0.0450213|Quadrupole=-1.365337,2.0 928638,-0.7275268,0.9511201,-3.0796349,0.9082249|PG=C01 [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 12:49:49 2015. 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9033402087,2.3899354913,1.3855337141 C,0,0.6491920958,1.0844324514,1.7589711255 C,0,0.7393390597,0.0411870811,0.8579454281 C,0,-0.8176720902,0.4653956552,-0.5478099389 C,0,-1.3718913495,1.6361702816,-0.0675965619 C,0,-0.6517081991,2.8141577286,-0.0221657933 H,0,0.7607796279,3.1826487246,2.095899601 H,0,0.0529037936,0.9278534836,2.6413158091 H,0,-2.2261309543,1.5512059819,0.5817240543 H,0,0.0667331505,3.0123294009,-0.7958523302 H,0,-1.0925946817,3.6901111052,0.4156098006 H,0,1.6595654161,2.5801688925,0.6466694944 H,0,0.4726504862,-0.952096674,1.1671204377 H,0,1.484814918,0.0858369245,0.0857534732 H,0,-0.1103038925,0.5194370093,-1.3544747229 H,0,-1.3846107591,-0.4458573576,-0.5086684907 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1402 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3835 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6257 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8679 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0883 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3751 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6887 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6924 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4503 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4489 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.371 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.637 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8647 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0556 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4022 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6903 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3866 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3837 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0657 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8527 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6466 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6877 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.665 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4638 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4655 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3805 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3952 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0614 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.834 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6637 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6881 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7178 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9057 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9854 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.362 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4507 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9259 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.1006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.01 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4925 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.2619 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.6274 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.1299 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.2412 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.1306 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.3669 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7956 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0192 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3966 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8281 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3954 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9797 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0676 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1954 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3096 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4239 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4484 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0466 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0754 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0524 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5474 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7355 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9005 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.44 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9239 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9871 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.351 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8166 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3628 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0666 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8191 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.0015 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4309 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903340 2.389935 1.385534 2 6 0 0.649192 1.084432 1.758971 3 6 0 0.739339 0.041187 0.857945 4 6 0 -0.817672 0.465396 -0.547810 5 6 0 -1.371891 1.636170 -0.067597 6 6 0 -0.651708 2.814158 -0.022166 7 1 0 0.760780 3.182649 2.095900 8 1 0 0.052904 0.927853 2.641316 9 1 0 -2.226131 1.551206 0.581724 10 1 0 0.066733 3.012329 -0.795852 11 1 0 -1.092595 3.690111 0.415610 12 1 0 1.659565 2.580169 0.646669 13 1 0 0.472650 -0.952097 1.167120 14 1 0 1.484815 0.085837 0.085753 15 1 0 -0.110304 0.519437 -1.354475 16 1 0 -1.384611 -0.445857 -0.508668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381443 0.000000 3 C 2.412854 1.381425 0.000000 4 C 3.225454 2.802880 2.140183 0.000000 5 C 2.802932 2.779486 2.803193 1.381476 0.000000 6 C 2.140037 2.802988 3.224744 2.412577 1.381442 7 H 1.073936 2.128024 3.376651 4.106601 3.408900 8 H 2.106636 1.076387 2.106604 3.338007 3.141649 9 H 3.338138 3.141858 3.339232 2.106796 1.076365 10 H 2.417795 3.253178 3.466285 2.707502 2.119861 11 H 2.571957 3.409986 4.106859 3.376766 2.128419 12 H 1.074237 2.120211 2.708853 3.469258 3.254388 13 H 3.376741 2.128122 1.073930 2.572004 3.409690 14 H 2.708581 2.120169 1.074248 2.418039 3.253893 15 H 3.468989 3.254166 2.417730 1.074243 2.120083 16 H 4.106634 3.408861 2.572160 1.073934 2.128273 6 7 8 9 10 6 C 0.000000 7 H 2.572374 0.000000 8 H 3.338975 2.425421 0.000000 9 H 2.106784 3.725046 3.134404 0.000000 10 H 1.074254 2.978748 4.019870 3.047921 0.000000 11 H 1.073929 2.552624 3.727734 2.426399 1.808610 12 H 2.417453 1.808609 3.047970 4.020152 2.191973 13 H 4.106490 4.247560 2.425624 3.727282 4.442376 14 H 3.467003 3.762334 3.047993 4.020499 3.369353 15 H 2.708119 4.444836 4.019923 3.047973 2.560842 16 H 3.376615 4.955051 3.725041 2.425979 3.761373 11 12 13 14 15 11 H 0.000000 12 H 2.976532 0.000000 13 H 4.956294 3.762517 0.000000 14 H 4.443269 2.562588 1.808629 0.000000 15 H 3.761817 3.373964 2.977195 2.192412 0.000000 16 H 4.248035 4.445070 2.552247 2.978194 1.808602 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 -1.070908 -1.205881 -0.177656 2 6 0 -1.389732 0.001122 0.413852 3 6 0 -1.069209 1.206972 -0.179043 4 6 0 1.070974 1.205736 -0.177729 5 6 0 1.389754 -0.001149 0.414119 6 6 0 1.069128 -1.206840 -0.179086 7 1 0 -1.277513 -2.122726 0.342005 8 1 0 -1.567169 0.001875 1.475513 9 1 0 1.567232 -0.001873 1.475751 10 1 0 1.094536 -1.280041 -1.250542 11 1 0 1.275107 -2.125124 0.338262 12 1 0 -1.097436 -1.281500 -1.248900 13 1 0 -1.274935 2.124833 0.339159 14 1 0 -1.094796 1.281086 -1.250426 15 1 0 1.097616 1.280799 -1.249015 16 1 0 1.277310 2.122908 0.341457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349992 3.7585647 2.3801917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8307584846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing boat and chair\part e\boat_HF321G_ts_QST2_anti2_newgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802343 A.U. after 1 cycles NFock= 1 Conv=0.22D-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=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.25D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.62D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.92D-14 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-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= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94466 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52289 -0.50444 -0.48519 Alpha occ. eigenvalues -- -0.47664 -0.31344 -0.29214 Alpha virt. eigenvalues -- 0.14566 0.17064 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35700 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48107 0.53554 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87175 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00488 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09470 1.12980 1.16181 1.18650 Alpha virt. eigenvalues -- 1.25691 1.25789 1.31744 1.32587 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37365 1.40833 1.41338 Alpha virt. eigenvalues -- 1.43862 1.46688 1.47398 1.61229 1.78592 Alpha virt. eigenvalues -- 1.84863 1.86652 1.97386 2.11077 2.63460 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342156 0.439195 -0.105777 -0.020008 -0.032988 0.081192 2 C 0.439195 5.281974 0.439259 -0.032993 -0.086040 -0.032993 3 C -0.105777 0.439259 5.342042 0.081139 -0.032976 -0.020011 4 C -0.020008 -0.032993 0.081139 5.342095 0.439273 -0.105871 5 C -0.032988 -0.086040 -0.032976 0.439273 5.282033 0.439205 6 C 0.081192 -0.032993 -0.020011 -0.105871 0.439205 5.342081 7 H 0.392465 -0.044255 0.003247 0.000120 0.000417 -0.009480 8 H -0.043466 0.407767 -0.043470 0.000473 -0.000293 0.000475 9 H 0.000470 -0.000295 0.000476 -0.043428 0.407739 -0.043433 10 H -0.016292 -0.000076 0.000335 0.000912 -0.054355 0.395210 11 H -0.009501 0.000416 0.000120 0.003245 -0.044185 0.392452 12 H 0.395190 -0.054275 0.000910 0.000331 -0.000074 -0.016287 13 H 0.003246 -0.044238 0.392456 -0.009494 0.000417 0.000120 14 H 0.000913 -0.054291 0.395196 -0.016271 -0.000075 0.000333 15 H 0.000331 -0.000077 -0.016271 0.395200 -0.054304 0.000907 16 H 0.000120 0.000417 -0.009483 0.392458 -0.044220 0.003247 7 8 9 10 11 12 1 C 0.392465 -0.043466 0.000470 -0.016292 -0.009501 0.395190 2 C -0.044255 0.407767 -0.000295 -0.000076 0.000416 -0.054275 3 C 0.003247 -0.043470 0.000476 0.000335 0.000120 0.000910 4 C 0.000120 0.000473 -0.043428 0.000912 0.003245 0.000331 5 C 0.000417 -0.000293 0.407739 -0.054355 -0.044185 -0.000074 6 C -0.009480 0.000475 -0.043433 0.395210 0.392452 -0.016287 7 H 0.468372 -0.002372 -0.000007 0.000228 -0.000081 -0.023482 8 H -0.002372 0.469727 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469657 0.002374 -0.002363 -0.000006 10 H 0.000228 -0.000006 0.002374 0.477483 -0.023479 -0.001576 11 H -0.000081 -0.000007 -0.002363 -0.023479 0.468274 0.000225 12 H -0.023482 0.002372 -0.000006 -0.001576 0.000225 0.477376 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002371 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000913 0.000331 0.000120 2 C -0.044238 -0.054291 -0.000077 0.000417 3 C 0.392456 0.395196 -0.016271 -0.009483 4 C -0.009494 -0.016271 0.395200 0.392458 5 C 0.000417 -0.000075 -0.054304 -0.044220 6 C 0.000120 0.000333 0.000907 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002371 -0.002367 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468337 -0.023481 0.000225 -0.000081 14 H -0.023481 0.477408 -0.001574 0.000227 15 H 0.000225 -0.001574 0.477393 -0.023485 16 H -0.000081 0.000227 -0.023485 0.468329 Mulliken charges: 1 1 C -0.427246 2 C -0.219496 3 C -0.427193 4 C -0.427183 5 C -0.219575 6 C -0.427147 7 H 0.214918 8 H 0.208766 9 H 0.208782 10 H 0.217596 11 H 0.214975 12 H 0.217657 13 H 0.214960 14 H 0.217607 15 H 0.217644 16 H 0.214936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005328 2 C -0.010730 3 C 0.005374 4 C 0.005397 5 C -0.010793 6 C 0.005424 APT charges: 1 1 C 0.064202 2 C -0.168775 3 C 0.064408 4 C 0.064230 5 C -0.168862 6 C 0.064503 7 H 0.004865 8 H 0.022873 9 H 0.022936 10 H 0.003637 11 H 0.004980 12 H 0.003731 13 H 0.004952 14 H 0.003684 15 H 0.003714 16 H 0.004921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072799 2 C -0.145901 3 C 0.073044 4 C 0.072865 5 C -0.145926 6 C 0.073119 Electronic spatial extent (au): = 587.8006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8229 YY= -35.7152 ZZ= -36.1424 XY= 0.0045 XZ= -0.0004 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9294 YY= 3.1783 ZZ= 2.7511 XY= 0.0045 XZ= -0.0004 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 0.0000 ZZZ= -1.4126 XYY= 0.0016 XXY= -0.0018 XXZ= 2.2505 XZZ= -0.0002 YZZ= 0.0014 YYZ= 1.4207 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1895 YYYY= -307.7573 ZZZZ= -89.1438 XXXY= 0.0325 XXXZ= -0.0010 YYYX= -0.0046 YYYZ= 0.0001 ZZZX= 0.0016 ZZZY= -0.0009 XXYY= -116.4754 XXZZ= -75.9975 YYZZ= -68.2316 XXYZ= -0.0024 YYXZ= 0.0001 ZZXY= 0.0116 N-N= 2.288307584846D+02 E-N=-9.960071014482D+02 KE= 2.312134500596D+02 Exact polarizability: 63.751 0.012 74.240 -0.001 -0.001 50.334 Approx polarizability: 59.555 0.014 74.162 0.001 -0.002 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9828 -1.8895 0.0003 0.0008 0.0009 2.4066 Low frequencies --- 3.9362 155.3195 381.9864 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2422627 1.1561629 0.3270076 Diagonal vibrational hyperpolarizability: 0.0393132 -0.0093758 0.5292405 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.9828 155.3195 381.9864 Red. masses -- 8.4526 2.2250 5.3926 Frc consts -- 3.5138 0.0316 0.4636 IR Inten -- 1.6110 0.0000 0.0608 Raman Activ -- 27.0240 0.1944 42.1780 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 10 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 14 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 395.1975 441.8805 459.2912 Red. masses -- 4.5461 2.1411 2.1305 Frc consts -- 0.4183 0.2463 0.2648 IR Inten -- 0.0000 12.1878 0.1209 Raman Activ -- 21.0911 18.1990 1.7427 Depolar (P) -- 0.7500 0.7500 0.1238 Depolar (U) -- 0.8571 0.8571 0.2203 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.06 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.13 0.00 0.14 3 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.06 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.02 -0.04 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.09 6 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.02 -0.04 7 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.02 -0.03 -0.20 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.43 0.00 0.19 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.49 0.00 0.15 10 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.20 0.11 -0.05 11 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.04 -0.01 -0.07 12 1 0.22 0.16 0.04 -0.24 0.06 -0.09 -0.15 0.28 -0.07 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.02 0.03 -0.20 14 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.15 -0.28 -0.07 15 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.20 -0.11 -0.05 16 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.04 0.01 -0.07 7 8 9 A A A Frequencies -- 459.8667 494.2570 858.4879 Red. masses -- 1.7334 1.8143 1.4368 Frc consts -- 0.2160 0.2611 0.6239 IR Inten -- 2.6718 0.0414 0.1286 Raman Activ -- 0.6852 8.2026 5.1411 Depolar (P) -- 0.6379 0.1985 0.7303 Depolar (U) -- 0.7789 0.3313 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.02 0.05 0.08 -0.02 0.00 -0.04 0.01 2 6 0.05 0.00 -0.10 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.03 0.08 0.02 0.05 -0.08 -0.02 0.00 0.03 0.01 4 6 0.00 -0.09 -0.04 -0.05 -0.09 -0.02 0.00 0.03 0.01 5 6 0.00 0.00 0.14 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.00 0.09 -0.04 -0.05 0.09 -0.02 0.00 -0.04 0.01 7 1 0.04 0.04 0.25 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 8 1 0.22 0.00 -0.06 -0.31 0.00 0.04 -0.23 0.00 -0.07 9 1 0.04 0.00 0.13 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 -0.05 0.39 -0.06 -0.12 0.32 -0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 -0.30 0.01 -0.03 -0.25 0.38 -0.03 -0.13 12 1 -0.12 -0.32 0.04 0.12 0.32 -0.04 0.21 0.08 0.00 13 1 0.04 -0.04 0.25 -0.01 0.03 -0.25 -0.38 0.03 -0.13 14 1 -0.12 0.32 0.04 0.12 -0.32 -0.04 0.22 -0.08 0.01 15 1 -0.05 -0.39 -0.06 -0.12 -0.32 -0.04 -0.22 -0.08 0.01 16 1 0.03 0.04 -0.30 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.3849 872.0916 886.0679 Red. masses -- 1.2603 1.4576 1.0881 Frc consts -- 0.5561 0.6531 0.5033 IR Inten -- 15.9082 71.7233 7.3855 Raman Activ -- 1.1378 6.2465 0.6251 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.28 0.06 0.05 -0.39 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.01 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.02 11 1 0.29 0.06 0.04 -0.37 -0.01 0.04 0.37 -0.07 -0.20 12 1 -0.38 -0.12 -0.03 0.11 0.02 0.02 0.18 0.18 0.01 13 1 0.30 0.06 -0.04 -0.37 -0.01 -0.04 0.37 -0.07 0.20 14 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.18 0.18 -0.02 15 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 16 1 -0.29 0.06 -0.04 -0.39 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.2195 1085.1996 1105.8467 Red. masses -- 1.2294 1.0424 1.8277 Frc consts -- 0.6974 0.7232 1.3169 IR Inten -- 0.0000 0.0000 2.6479 Raman Activ -- 0.7795 3.8280 7.1233 Depolar (P) -- 0.7500 0.7500 0.0488 Depolar (U) -- 0.8571 0.8571 0.0930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 0.01 0.02 -0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 7 1 -0.27 -0.11 -0.19 0.25 -0.16 -0.14 -0.18 -0.20 -0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 11 1 -0.27 0.11 0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 14 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 15 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 16 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2688 1131.1397 1160.6525 Red. masses -- 1.0767 1.9130 1.2594 Frc consts -- 0.7947 1.4421 0.9996 IR Inten -- 0.2047 26.4768 0.1576 Raman Activ -- 0.0001 0.1128 19.3294 Depolar (P) -- 0.7443 0.7500 0.3193 Depolar (U) -- 0.8534 0.8571 0.4841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.35 -0.20 -0.10 8 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.12 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 0.25 0.01 -0.18 0.08 -0.01 -0.24 0.03 -0.01 11 1 -0.19 -0.17 -0.16 -0.05 -0.31 -0.27 -0.36 -0.20 -0.10 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.35 0.20 -0.10 14 1 0.25 0.25 -0.01 -0.18 0.08 0.01 0.24 -0.03 -0.01 15 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5528 1188.2168 1198.0983 Red. masses -- 1.2212 1.2190 1.2364 Frc consts -- 0.9724 1.0140 1.0457 IR Inten -- 31.4890 0.0001 0.0001 Raman Activ -- 2.9790 5.4272 6.9350 Depolar (P) -- 0.7496 0.1506 0.7500 Depolar (U) -- 0.8569 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 0.33 -0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 0.02 0.03 0.06 0.02 0.33 0.05 -0.04 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 -0.02 -0.03 -0.06 0.02 -0.33 -0.05 -0.04 14 1 0.09 -0.02 0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.4297 1396.4768 1403.1181 Red. masses -- 1.2706 1.4488 2.0928 Frc consts -- 1.1114 1.6647 2.4276 IR Inten -- 20.3889 3.5301 2.1081 Raman Activ -- 3.2399 7.0410 2.6102 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 7 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 -0.01 0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 10 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 11 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 12 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.07 0.42 -0.07 15 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.06 16 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6718 1423.5265 1582.9909 Red. masses -- 1.8758 1.3469 1.3353 Frc consts -- 2.2212 1.6081 1.9714 IR Inten -- 0.1058 0.0001 10.4203 Raman Activ -- 9.9388 8.8829 0.0177 Depolar (P) -- 0.0501 0.7499 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 0.01 0.16 0.00 0.63 0.00 0.00 -0.49 0.00 9 1 0.02 -0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 11 1 0.10 0.08 0.06 -0.02 0.05 0.06 -0.08 -0.19 -0.24 12 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 13 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 16 1 0.11 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7413 1671.4444 1687.0625 Red. masses -- 1.1983 1.2691 1.5043 Frc consts -- 1.8068 2.0889 2.5226 IR Inten -- 0.0002 0.5760 0.1170 Raman Activ -- 9.3449 3.5394 23.3405 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.02 0.07 0.02 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.02 0.08 -0.03 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.02 0.08 -0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.02 0.07 0.02 7 1 0.03 -0.20 -0.31 -0.03 0.16 0.33 -0.06 -0.06 -0.24 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 -0.05 0.26 -0.03 0.04 -0.32 0.06 0.09 -0.31 0.05 11 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.06 -0.06 -0.24 12 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.09 -0.31 0.05 13 1 -0.03 -0.19 0.31 -0.03 -0.16 0.33 0.06 -0.09 0.30 14 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.10 -0.37 -0.06 15 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.10 -0.37 -0.06 16 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.06 -0.09 0.30 31 32 33 A A A Frequencies -- 1687.1610 1747.5534 3301.9965 Red. masses -- 1.2417 2.8543 1.0710 Frc consts -- 2.0825 5.1359 6.8802 IR Inten -- 8.4112 0.0000 0.4153 Raman Activ -- 10.6178 22.2869 20.6987 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.04 -0.02 0.12 0.03 0.00 0.02 0.01 2 6 -0.02 0.01 0.03 0.00 -0.22 0.00 -0.01 0.00 0.05 3 6 0.01 0.05 -0.03 0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 -0.01 0.05 -0.03 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 0.01 0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 -0.01 0.16 0.35 -0.01 0.00 -0.20 -0.05 -0.22 0.13 8 1 0.00 -0.02 0.04 0.00 0.38 0.00 0.10 0.00 -0.55 9 1 0.00 -0.02 0.04 0.00 -0.38 0.00 0.09 0.00 0.52 10 1 -0.07 0.35 -0.06 -0.01 0.30 -0.07 0.00 0.01 0.19 11 1 0.01 0.16 0.35 -0.01 0.00 0.20 -0.05 0.21 -0.13 12 1 0.07 0.35 -0.07 -0.02 -0.30 0.08 0.00 -0.01 -0.19 13 1 -0.02 -0.15 0.31 0.01 0.00 0.20 -0.05 0.22 0.13 14 1 0.06 -0.29 -0.06 0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 -0.06 -0.29 -0.06 0.01 0.30 0.08 0.00 -0.01 0.19 16 1 0.02 -0.15 0.31 0.01 0.00 -0.20 -0.05 -0.21 -0.13 34 35 36 A A A Frequencies -- 3302.8611 3307.2813 3308.9601 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8063 6.9701 6.9372 IR Inten -- 0.0001 27.4268 31.0738 Raman Activ -- 26.9505 77.5144 2.2845 Depolar (P) -- 0.7500 0.7005 0.7481 Depolar (U) -- 0.8571 0.8239 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 -0.05 -0.26 0.16 0.03 0.14 -0.08 0.03 0.17 -0.10 8 1 0.00 0.00 0.00 -0.11 0.00 0.65 0.07 0.00 -0.38 9 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.43 10 1 0.00 0.02 0.39 0.00 0.00 0.08 0.00 -0.02 -0.35 11 1 -0.05 0.26 -0.16 -0.03 0.16 -0.10 0.03 -0.16 0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.04 0.00 0.02 0.35 13 1 0.05 -0.26 -0.16 0.03 -0.14 -0.08 0.03 -0.18 -0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.04 0.00 -0.02 0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.08 0.00 0.02 -0.35 16 1 0.05 0.26 0.16 -0.03 -0.16 -0.10 0.03 0.16 0.10 37 38 39 A A A Frequencies -- 3317.4961 3324.6275 3379.8064 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8456 6.9316 7.5046 IR Inten -- 30.9168 1.1196 0.0000 Raman Activ -- 0.2702 361.7801 23.5118 Depolar (P) -- 0.7498 0.0785 0.7500 Depolar (U) -- 0.8570 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.02 0.30 11 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 12 1 0.00 -0.02 -0.37 0.00 0.02 0.36 0.00 -0.03 -0.30 13 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 14 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9042 3396.8446 3403.6680 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5731 7.6030 IR Inten -- 1.5784 12.5654 40.0772 Raman Activ -- 36.0461 92.0335 97.8147 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 8 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.95844 480.16766 758.23355 X 1.00000 0.00032 -0.00002 Y -0.00032 1.00000 0.00000 Z 0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18038 0.11423 Rotational constants (GHZ): 4.53500 3.75856 2.38019 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.1 (Joules/Mol) 95.30190 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.47 549.59 568.60 635.77 660.82 (Kelvin) 661.64 711.12 1235.17 1245.09 1254.74 1274.85 1411.75 1561.36 1591.06 1610.38 1627.46 1669.92 1672.65 1709.58 1723.79 1753.05 2009.22 2018.77 2039.71 2048.13 2277.57 2301.67 2404.83 2427.30 2427.45 2514.34 4750.83 4752.07 4758.43 4760.85 4773.13 4783.39 4862.78 4868.68 4887.30 4897.11 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257710D-56 -56.588869 -130.300687 Total V=0 0.185278D+14 13.267824 30.550293 Vib (Bot) 0.647098D-69 -69.189030 -159.313629 Vib (Bot) 1 0.130346D+01 0.115097 0.265021 Vib (Bot) 2 0.472672D+00 -0.325441 -0.749355 Vib (Bot) 3 0.452586D+00 -0.344299 -0.792778 Vib (Bot) 4 0.390631D+00 -0.408234 -0.939992 Vib (Bot) 5 0.370544D+00 -0.431160 -0.992782 Vib (Bot) 6 0.369905D+00 -0.431910 -0.994510 Vib (Bot) 7 0.334217D+00 -0.475972 -1.095966 Vib (V=0) 0.465225D+01 0.667663 1.537351 Vib (V=0) 1 0.189607D+01 0.277854 0.639782 Vib (V=0) 2 0.118805D+01 0.074836 0.172317 Vib (V=0) 3 0.117441D+01 0.069821 0.160769 Vib (V=0) 4 0.113450D+01 0.054805 0.126194 Vib (V=0) 5 0.112234D+01 0.050123 0.115413 Vib (V=0) 6 0.112196D+01 0.049976 0.115074 Vib (V=0) 7 0.110142D+01 0.041951 0.096596 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136258D+06 5.134363 11.822308 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027940 0.000014824 -0.000007727 2 6 0.000053925 -0.000031627 0.000005422 3 6 -0.000038501 0.000006141 0.000026154 4 6 -0.000009188 0.000011625 0.000039320 5 6 0.000008931 -0.000012043 -0.000072606 6 6 0.000008769 -0.000009288 0.000013921 7 1 0.000010994 0.000012349 -0.000008519 8 1 -0.000005098 0.000003814 -0.000020241 9 1 0.000014762 -0.000000118 0.000010032 10 1 -0.000010053 0.000022658 -0.000001518 11 1 -0.000016156 -0.000016115 0.000010573 12 1 0.000009687 -0.000014100 0.000006226 13 1 0.000010449 -0.000006340 -0.000001071 14 1 0.000000755 0.000008709 0.000007194 15 1 0.000002935 -0.000001108 0.000004285 16 1 -0.000014272 0.000010619 -0.000011444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072606 RMS 0.000019510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034699 RMS 0.000009376 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 --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04995 0.05485 0.05885 0.06443 Eigenvalues --- 0.06456 0.06621 0.06644 0.06914 0.07536 Eigenvalues --- 0.08520 0.08740 0.10153 0.13075 0.13196 Eigenvalues --- 0.14245 0.16300 0.22102 0.38559 0.38611 Eigenvalues --- 0.38963 0.39088 0.39275 0.39610 0.39768 Eigenvalues --- 0.39804 0.39882 0.40185 0.40264 0.48020 Eigenvalues --- 0.48501 0.57778 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R13 R1 1 -0.55521 0.55518 -0.14999 0.14998 0.14997 R5 D6 D34 D21 D41 1 -0.14996 -0.11757 0.11752 -0.11740 0.11728 Angle between quadratic step and forces= 64.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095706 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00001 0.00000 0.00000 0.00000 2.61055 R2 4.04408 0.00000 0.00000 -0.00010 -0.00010 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R5 2.61051 -0.00003 0.00000 0.00004 0.00004 2.61055 R6 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04436 0.00001 0.00000 -0.00038 -0.00038 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61061 -0.00003 0.00000 -0.00006 -0.00006 2.61055 R11 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 -0.00001 0.00000 0.00000 0.00000 2.61055 R14 2.03403 -0.00001 0.00000 0.00001 0.00001 2.03404 R15 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80438 -0.00001 0.00000 0.00003 0.00003 1.80442 A2 2.08786 0.00000 0.00000 0.00024 0.00024 2.08810 A3 2.07464 0.00000 0.00000 -0.00025 -0.00025 2.07439 A4 1.76432 0.00000 0.00000 -0.00026 -0.00026 1.76406 A5 1.59480 0.00001 0.00000 0.00033 0.00033 1.59512 A6 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A7 2.12393 0.00002 0.00000 -0.00014 -0.00014 2.12379 A8 2.04989 -0.00001 0.00000 0.00000 0.00000 2.04989 A9 2.04987 -0.00001 0.00000 0.00002 0.00002 2.04989 A10 1.80416 0.00000 0.00000 0.00025 0.00025 1.80442 A11 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A12 2.07458 -0.00001 0.00000 -0.00019 -0.00019 2.07439 A13 1.76375 0.00001 0.00000 0.00031 0.00031 1.76406 A14 1.59527 0.00000 0.00000 -0.00014 -0.00014 1.59512 A15 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A16 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A17 1.59495 0.00000 0.00000 0.00018 0.00018 1.59512 A18 1.76393 0.00001 0.00000 0.00013 0.00013 1.76406 A19 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A20 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A21 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A22 2.12346 0.00002 0.00000 0.00033 0.00033 2.12379 A23 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A24 2.05016 -0.00001 0.00000 -0.00027 -0.00027 2.04989 A25 1.80433 0.00000 0.00000 0.00009 0.00009 1.80442 A26 1.59515 0.00000 0.00000 -0.00002 -0.00002 1.59513 A27 1.76385 0.00001 0.00000 0.00021 0.00021 1.76406 A28 2.07405 0.00000 0.00000 0.00034 0.00034 2.07439 A29 2.08853 -0.00001 0.00000 -0.00043 -0.00043 2.08810 A30 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 D1 1.12954 -0.00001 0.00000 0.00061 0.00061 1.13015 D2 -1.63896 0.00001 0.00000 0.00096 0.00096 -1.63801 D3 3.07153 -0.00001 0.00000 0.00042 0.00042 3.07194 D4 0.30302 0.00001 0.00000 0.00077 0.00077 0.30379 D5 -0.60128 -0.00001 0.00000 0.00028 0.00028 -0.60100 D6 2.91341 0.00000 0.00000 0.00063 0.00063 2.91403 D7 0.00176 -0.00001 0.00000 -0.00175 -0.00175 0.00000 D8 -2.09457 -0.00001 0.00000 -0.00212 -0.00212 -2.09669 D9 2.17280 -0.00001 0.00000 -0.00210 -0.00210 2.17070 D10 -2.16878 -0.00001 0.00000 -0.00192 -0.00192 -2.17070 D11 2.01808 -0.00001 0.00000 -0.00228 -0.00228 2.01580 D12 0.00227 -0.00001 0.00000 -0.00227 -0.00227 0.00000 D13 2.09861 -0.00001 0.00000 -0.00192 -0.00192 2.09669 D14 0.00228 -0.00001 0.00000 -0.00228 -0.00228 0.00000 D15 -2.01353 -0.00001 0.00000 -0.00226 -0.00226 -2.01580 D16 -1.13090 0.00001 0.00000 0.00075 0.00075 -1.13015 D17 -3.07211 0.00000 0.00000 0.00017 0.00017 -3.07194 D18 0.60033 0.00001 0.00000 0.00066 0.00066 0.60100 D19 1.63761 0.00000 0.00000 0.00040 0.00040 1.63801 D20 -0.30361 -0.00001 0.00000 -0.00018 -0.00018 -0.30379 D21 -2.91435 0.00000 0.00000 0.00031 0.00031 -2.91404 D22 0.00118 0.00000 0.00000 -0.00118 -0.00118 0.00000 D23 2.09780 0.00000 0.00000 -0.00112 -0.00112 2.09669 D24 -2.16961 0.00000 0.00000 -0.00109 -0.00109 -2.17070 D25 2.17161 0.00000 0.00000 -0.00091 -0.00091 2.17070 D26 -2.01495 0.00000 0.00000 -0.00084 -0.00084 -2.01580 D27 0.00081 0.00001 0.00000 -0.00081 -0.00081 0.00000 D28 -2.09571 0.00000 0.00000 -0.00098 -0.00098 -2.09669 D29 0.00091 0.00000 0.00000 -0.00091 -0.00091 0.00000 D30 2.01668 0.00001 0.00000 -0.00088 -0.00088 2.01580 D31 1.12985 -0.00001 0.00000 0.00030 0.00030 1.13015 D32 -1.63887 0.00000 0.00000 0.00087 0.00087 -1.63801 D33 -0.60109 0.00000 0.00000 0.00010 0.00010 -0.60100 D34 2.91337 0.00001 0.00000 0.00066 0.00066 2.91404 D35 3.07155 0.00001 0.00000 0.00039 0.00039 3.07194 D36 0.30283 0.00002 0.00000 0.00096 0.00096 0.30379 D37 -1.13126 0.00001 0.00000 0.00111 0.00111 -1.13015 D38 0.59974 0.00002 0.00000 0.00125 0.00125 0.60100 D39 -3.07294 0.00001 0.00000 0.00100 0.00100 -3.07194 D40 1.63745 0.00000 0.00000 0.00055 0.00055 1.63800 D41 -2.91473 0.00001 0.00000 0.00069 0.00069 -2.91404 D42 -0.30423 0.00000 0.00000 0.00044 0.00044 -0.30379 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003149 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-1.475313D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|KL1713|13-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.9033402087,2.3899354913,1.3855337141|C,0.64 91920958,1.0844324514,1.7589711255|C,0.7393390597,0.0411870811,0.85794 54281|C,-0.8176720902,0.4653956552,-0.5478099389|C,-1.3718913495,1.636 1702816,-0.0675965619|C,-0.6517081991,2.8141577286,-0.0221657933|H,0.7 607796279,3.1826487246,2.095899601|H,0.0529037936,0.9278534836,2.64131 58091|H,-2.2261309543,1.5512059819,0.5817240543|H,0.0667331505,3.01232 94009,-0.7958523302|H,-1.0925946817,3.6901111052,0.4156098006|H,1.6595 654161,2.5801688925,0.6466694944|H,0.4726504862,-0.952096674,1.1671204 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 12:50:02 2015.