Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2) freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=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 -1.92135 -0.40561 0.83984 H -3.0144 -0.3394 0.76415 H -1.52725 -1.41892 0.99111 C -1.1406 0.67403 0.7571 H -1.59175 1.6724 0.61234 C 0.30628 0.67402 0.85083 H 0.75743 1.67242 0.99541 C 1.08703 -0.40561 0.76807 H 2.18008 -0.33942 0.84368 H 0.69291 -1.41891 0.6167 C -1.1693 -0.42267 -1.36317 H -1.82293 -1.29988 -1.26504 H -1.69994 0.52744 -1.51163 C 0.15301 -0.50411 -1.30696 H 0.80664 0.37309 -1.40509 H 0.68365 -1.45423 -1.15851 Add virtual bond connecting atoms H16 and H10 Dist= 3.36D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19996 -1.32535 -0.56401 H 0.33069 -1.82862 -1.49917 H 0.89 -1.71493 0.155 C -1.22852 -1.56435 -0.03347 H -1.71609 -2.49373 -0.24186 C -1.87505 -0.62351 0.70791 H -2.77265 -0.8899 1.22583 C -1.35009 0.82381 0.80197 H -1.82503 1.39907 0.03489 H -1.58639 1.23594 1.76072 C 0.48062 0.17701 -0.74565 H 1.50988 0.30495 -1.00863 H -0.13475 0.59345 -1.51559 C 0.17208 0.87776 0.58076 H 0.47805 1.90247 0.54538 H 0.69405 0.38069 1.37157 Iteration 1 RMS(Cart)= 0.09095104 RMS(Int)= 0.78593922 Iteration 2 RMS(Cart)= 0.07680544 RMS(Int)= 0.76834759 Iteration 3 RMS(Cart)= 0.07600372 RMS(Int)= 0.76258286 Iteration 4 RMS(Cart)= 0.07424632 RMS(Int)= 0.76633023 Iteration 5 RMS(Cart)= 0.06937809 RMS(Int)= 0.77625285 Iteration 6 RMS(Cart)= 0.04788321 RMS(Int)= 0.78801415 Iteration 7 RMS(Cart)= 0.01779641 RMS(Int)= 0.79473071 Iteration 8 RMS(Cart)= 0.02550320 RMS(Int)= 0.79219855 Iteration 9 RMS(Cart)= 0.01060678 RMS(Int)= 0.79303010 Iteration 10 RMS(Cart)= 0.00713946 RMS(Int)= 0.79505469 Iteration 11 RMS(Cart)= 0.00619452 RMS(Int)= 0.79738396 Iteration 12 RMS(Cart)= 0.00532939 RMS(Int)= 0.79960756 Iteration 13 RMS(Cart)= 0.00435421 RMS(Int)= 0.80145864 Iteration 14 RMS(Cart)= 0.00335002 RMS(Int)= 0.80276415 Iteration 15 RMS(Cart)= 0.00187597 RMS(Int)= 0.80346716 Iteration 16 RMS(Cart)= 0.00101116 RMS(Int)= 0.80384637 Iteration 17 RMS(Cart)= 0.00055009 RMS(Int)= 0.80405027 Iteration 18 RMS(Cart)= 0.00029831 RMS(Int)= 0.80415986 Iteration 19 RMS(Cart)= 0.00016177 RMS(Int)= 0.80421877 Iteration 20 RMS(Cart)= 0.00008770 RMS(Int)= 0.80425046 Iteration 21 RMS(Cart)= 0.00004753 RMS(Int)= 0.80426752 Iteration 22 RMS(Cart)= 0.00002576 RMS(Int)= 0.80427670 Iteration 23 RMS(Cart)= 0.00001396 RMS(Int)= 0.80428166 Iteration 24 RMS(Cart)= 0.00000756 RMS(Int)= 0.80428433 Iteration 25 RMS(Cart)= 0.00000410 RMS(Int)= 0.80428577 Iteration 26 RMS(Cart)= 0.00000222 RMS(Int)= 0.80428655 Iteration 27 RMS(Cart)= 0.00000120 RMS(Int)= 0.80428697 Iteration 28 RMS(Cart)= 0.00000065 RMS(Int)= 0.80428720 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.80428732 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.80428739 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.80428743 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.80428745 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.80428746 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.80428746 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.80428746 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.80428747 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.80428747 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0743 2.0481 -0.0261 -0.0261 1.0000 2 2.0744 2.0482 -0.0262 -0.0262 1.0000 3 2.5226 2.6674 0.1961 0.1447 0.7381 4 4.3991 3.6360 -0.7453 -0.7631 1.0239 5 2.0883 2.0552 -0.0332 -0.0332 1.0000 6 2.7399 2.6342 -0.0838 -0.1057 1.2607 7 2.0883 2.0552 -0.0332 -0.0332 1.0000 8 2.5226 2.7409 0.1961 0.2182 1.1129 9 2.0743 2.0481 -0.0261 -0.0261 1.0000 10 2.0744 2.0479 -0.0262 -0.0265 1.0130 11 4.3042 3.7243 -0.6979 -0.5799 0.8310 12 3.3554 3.9365 0.6528 0.5811 0.8903 13 2.0756 2.0488 -0.0268 -0.0268 1.0000 14 2.0755 2.0488 -0.0268 -0.0268 1.0000 15 2.5058 2.7088 0.1942 0.2030 1.0453 16 2.0756 2.0488 -0.0268 -0.0268 1.0000 17 2.0755 2.0576 -0.0268 -0.0180 0.6716 18 2.0072 1.9042 -0.0462 -0.1030 2.2286 19 2.1286 2.0457 -0.1050 -0.0829 0.7896 20 1.8306 1.9390 0.0402 0.1084 2.6972 21 2.1473 2.1531 -0.1308 0.0057 -0.0438 22 1.5785 1.7497 0.1575 0.1712 1.0870 23 1.3267 1.6075 0.3066 0.2808 0.9159 24 2.0944 2.0568 -0.0060 -0.0376 25 2.1891 2.2248 -0.0356 0.0357 -1.0021 26 1.9997 1.9995 0.0416 -0.0002 -0.0039 27 1.9997 1.9460 0.0416 -0.0537 -1.2904 28 2.1891 2.3003 -0.0356 0.1112 -3.1199 29 2.0944 2.0269 -0.0060 -0.0675 30 2.1286 2.0062 -0.1215 -0.1225 1.0081 31 2.1473 2.1059 -0.1143 -0.0415 0.3625 32 1.4219 1.7270 0.2590 0.3051 1.1782 33 2.0072 2.0315 -0.0462 0.0243 -0.5251 34 2.0643 1.8735 -0.0854 -0.1908 2.2340 35 1.2527 1.6141 0.3292 0.3614 1.0981 36 1.7296 1.5288 -0.3292 -0.2008 0.6099 37 1.2964 1.4519 0.3006 0.1555 0.5172 38 1.5363 1.7447 0.2014 0.2085 1.0353 39 1.8572 1.9101 0.0132 0.0529 4.0124 40 1.9992 1.9996 -0.0462 0.0003 -0.0075 41 2.1420 2.0515 -0.1058 -0.0905 0.8554 42 2.1420 2.1304 -0.1178 -0.0116 0.0987 43 2.0318 2.0528 -0.0742 0.0210 -0.2831 44 1.3723 1.6644 0.2627 0.2921 1.1118 45 1.2830 1.6301 0.3280 0.3471 1.0582 46 2.1420 2.0647 -0.1058 -0.0772 0.7304 47 2.1420 1.9610 -0.1178 -0.1810 1.5357 48 1.9992 2.0263 -0.0462 0.0271 -0.5873 49 1.6915 1.5088 -0.3196 -0.1828 0.5720 50 0.0045 0.1625 0.2829 0.1580 0.5585 51 3.1381 -3.0527 -2.8617 -6.1908 2.1634 52 -3.1329 -2.3017 0.8071 0.8313 1.0300 53 0.0007 0.7663 0.8041 0.7656 0.9522 54 1.7326 2.1711 0.4782 0.4385 0.9171 55 -1.4170 -1.0441 0.4752 0.3729 0.7847 56 -1.0428 -0.9719 -0.0421 0.0709 -1.6822 57 0.9853 1.0149 -0.0066 0.0296 58 -3.1402 -3.0114 3.1008 0.1288 0.0415 59 0.9829 1.0392 -0.0104 0.0563 -5.4342 60 3.0111 3.0261 0.0252 0.0150 0.5960 61 -1.1144 -1.0002 -0.0090 0.1142 62 -3.1352 -3.0717 3.0841 0.0635 0.0206 63 -1.1071 -1.0849 -0.0220 0.0222 -1.0108 64 1.0506 1.1721 -0.0561 0.1214 -2.1644 65 -2.9042 -2.9997 -0.0103 -0.0955 9.2580 66 0.2452 0.3025 -0.0072 0.0573 67 0.2298 0.0703 -0.0135 -0.1595 11.8145 68 -2.9040 -2.9107 -0.0104 -0.0067 0.6434 69 3.1380 2.3857 -0.7646 -0.7523 0.9840 70 0.0007 -1.3189 -1.2930 -1.3197 1.0206 71 1.0768 0.3967 -0.7717 -0.6801 0.8812 72 0.0046 -0.5894 -0.7617 -0.5941 0.7800 73 -3.1326 1.9892 1.8515 5.1218 2.7663 74 -2.0566 -2.5784 2.3728 -0.5218 -0.2199 75 1.5573 1.7510 0.0938 0.1937 2.0639 76 -1.5802 -1.9613 -0.4434 -0.3811 0.8596 77 -0.8801 -0.0180 0.9092 0.8621 0.9481 78 1.2327 2.1795 0.9002 0.9469 1.0519 79 -2.9544 -2.0681 0.9017 0.8863 0.9830 80 -3.0061 -2.1083 0.9368 0.8978 0.9583 81 -0.8933 0.0892 0.9278 0.9825 1.0590 82 1.2028 2.1248 0.9293 0.9220 0.9922 83 1.3720 2.1038 0.8448 0.7318 0.8663 84 -2.7985 -1.9819 0.8357 0.8166 0.9772 85 -0.7024 0.0537 0.8372 0.7561 0.9031 86 -0.8788 0.0508 0.7578 0.9296 1.2267 87 -0.0895 -0.7138 -0.5564 -0.6243 1.1220 88 -1.7178 -2.6977 2.3625 -0.9799 -0.4148 89 1.4238 1.1487 -0.2580 -0.2751 1.0662 90 -1.5133 -2.3267 2.2602 -0.8135 -0.3599 91 3.1416 1.9725 -1.1042 -1.1691 1.0588 92 0.0000 -0.4643 -0.5831 -0.4643 0.7963 93 1.6283 1.3100 -0.3603 -0.3184 0.8836 94 0.0000 -0.6740 -0.5831 -0.6740 1.1559 95 3.1416 -3.1108 -0.0620 -6.2524 100.8920 96 -1.5483 -2.1533 -0.4635 -0.6050 1.3054 97 1.5933 1.6766 0.0505 0.0833 1.6500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0838 1.0977 1.07 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.0839 1.0977 1.07 calculate D2E/DX2 analyti! ! R3 R(1,4) 1.4115 1.3349 1.5424 calculate D2E/DX2 analyti! ! R4 R(1,11) 1.9241 2.3279 1.5391 calculate D2E/DX2 analyti! ! R5 R(4,5) 1.0875 1.1051 1.07 calculate D2E/DX2 analyti! ! R6 R(4,6) 1.394 1.4499 1.3612 calculate D2E/DX2 analyti! ! R7 R(6,7) 1.0875 1.1051 1.07 calculate D2E/DX2 analyti! ! R8 R(6,8) 1.4504 1.3349 1.5424 calculate D2E/DX2 analyti! ! R9 R(8,9) 1.0838 1.0977 1.07 calculate D2E/DX2 analyti! ! R10 R(8,10) 1.0837 1.0977 1.07 calculate D2E/DX2 analyti! ! R11 R(8,14) 1.9708 2.2777 1.5391 calculate D2E/DX2 analyti! ! R12 R(10,16) 2.0831 1.7756 2.4664 calculate D2E/DX2 analyti! ! R13 R(11,12) 1.0842 1.0983 1.07 calculate D2E/DX2 analyti! ! R14 R(11,13) 1.0842 1.0983 1.07 calculate D2E/DX2 analyti! ! R15 R(11,14) 1.4334 1.326 1.5315 calculate D2E/DX2 analyti! ! R16 R(14,15) 1.0842 1.0983 1.07 calculate D2E/DX2 analyti! ! R17 R(14,16) 1.0888 1.0983 1.07 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 109.1044 115.0044 109.7095 calculate D2E/DX2 analyti! ! A2 A(2,1,4) 117.212 121.9617 109.9311 calculate D2E/DX2 analyti! ! A3 A(2,1,11) 111.0993 104.8856 109.493 calculate D2E/DX2 analyti! ! A4 A(3,1,4) 123.3618 123.0335 108.0407 calculate D2E/DX2 analyti! ! A5 A(3,1,11) 100.2485 90.439 108.4878 calculate D2E/DX2 analyti! ! A6 A(4,1,11) 92.103 76.0148 111.1446 calculate D2E/DX2 analyti! ! A7 A(1,4,5) 117.8448 120.0004 119.3141 calculate D2E/DX2 analyti! ! A8 A(1,4,6) 127.4712 125.4248 121.3404 calculate D2E/DX2 analyti! ! A9 A(5,4,6) 114.5641 114.5734 119.3407 calculate D2E/DX2 analyti! ! A10 A(4,6,7) 111.4968 114.5729 119.3407 calculate D2E/DX2 analyti! ! A11 A(4,6,8) 131.7967 125.425 121.3404 calculate D2E/DX2 analyti! ! A12 A(7,6,8) 116.1355 120.0006 119.3141 calculate D2E/DX2 analyti! ! A13 A(6,8,9) 114.945 121.9626 108.0407 calculate D2E/DX2 analyti! ! A14 A(6,8,10) 120.6577 123.0327 109.9311 calculate D2E/DX2 analyti! ! A15 A(6,8,14) 98.95 81.4669 111.1446 calculate D2E/DX2 analyti! ! A16 A(9,8,10) 116.3945 115.0043 109.7095 calculate D2E/DX2 analyti! ! A17 A(9,8,14) 107.3428 118.2758 108.4878 calculate D2E/DX2 analyti! ! A18 A(10,8,14) 92.4832 71.7739 109.493 calculate D2E/DX2 analyti! ! A19 A(8,10,16) 87.5912 99.0961 61.3718 calculate D2E/DX2 analyti! ! A20 A(1,11,12) 83.188 74.2792 108.7311 calculate D2E/DX2 analyti! ! A21 A(1,11,13) 99.9665 88.0225 111.0969 calculate D2E/DX2 analyti! ! A22 A(1,11,14) 109.4378 106.4095 107.919 calculate D2E/DX2 analyti! ! A23 A(12,11,13) 114.5674 114.5476 109.2587 calculate D2E/DX2 analyti! ! A24 A(12,11,14) 117.5413 122.725 110.6053 calculate D2E/DX2 analyti! ! A25 A(13,11,14) 122.0609 122.7274 109.224 calculate D2E/DX2 analyti! ! A26 A(8,14,11) 117.6186 116.416 107.919 calculate D2E/DX2 analyti! ! A27 A(8,14,15) 95.3625 78.6278 108.7311 calculate D2E/DX2 analyti! ! A28 A(8,14,16) 93.3966 73.5099 111.0969 calculate D2E/DX2 analyti! ! A29 A(11,14,15) 118.2991 122.725 110.6053 calculate D2E/DX2 analyti! ! A30 A(11,14,16) 112.3588 122.7274 109.224 calculate D2E/DX2 analyti! ! A31 A(15,14,16) 116.1007 114.5476 109.2587 calculate D2E/DX2 analyti! ! A32 A(10,16,14) 86.4453 96.9181 60.2967 calculate D2E/DX2 analyti! ! D1 D(2,1,4,5) 9.3118 0.2585 32.6774 calculate D2E/DX2 analyti! ! D2 D(2,1,4,6) -174.9084 179.7994 -148.1243 calculate D2E/DX2 analyti! ! D3 D(3,1,4,5) -131.8748 -179.5024 -87.0182 calculate D2E/DX2 analyti! ! D4 D(3,1,4,6) 43.905 0.0385 92.1801 calculate D2E/DX2 analyti! ! D5 D(11,1,4,5) 124.3954 99.2709 154.0646 calculate D2E/DX2 analyti! ! D6 D(11,1,4,6) -59.8247 -81.1882 -26.7371 calculate D2E/DX2 analyti! ! D7 D(2,1,11,12) -55.6878 -59.7492 -64.5779 calculate D2E/DX2 analyti! ! D8 D(2,1,11,13) 58.1497 56.4548 55.6952 calculate D2E/DX2 analyti! ! D9 D(2,1,11,14) -172.5384 -179.9193 175.4087 calculate D2E/DX2 analyti! ! D10 D(3,1,11,12) 59.5427 56.3173 55.1303 calculate D2E/DX2 analyti! ! D11 D(3,1,11,13) 173.3802 172.5214 175.4035 calculate D2E/DX2 analyti! ! D12 D(3,1,11,14) -57.3079 -63.8527 -64.8831 calculate D2E/DX2 analyti! ! D13 D(4,1,11,12) -175.9956 -179.6345 173.7788 calculate D2E/DX2 analyti! ! D14 D(4,1,11,13) -62.158 -63.4304 -65.948 calculate D2E/DX2 analyti! ! D15 D(4,1,11,14) 67.1539 60.1954 53.7655 calculate D2E/DX2 analyti! ! D16 D(1,4,6,7) -171.8687 -166.3982 -167.58 calculate D2E/DX2 analyti! ! D17 D(1,4,6,8) 17.332 14.0504 13.2219 calculate D2E/DX2 analyti! ! D18 D(5,4,6,7) 4.0286 13.1647 11.6181 calculate D2E/DX2 analyti! ! D19 D(5,4,6,8) -166.7706 -166.3867 -167.58 calculate D2E/DX2 analyti! ! D20 D(4,6,8,9) 136.6885 179.795 92.1801 calculate D2E/DX2 analyti! ! D21 D(4,6,8,10) -75.5683 0.0426 -148.1243 calculate D2E/DX2 analyti! ! D22 D(4,6,8,14) 22.7307 61.6958 -26.7371 calculate D2E/DX2 analyti! ! D23 D(7,6,8,9) -33.7727 0.2661 -87.0182 calculate D2E/DX2 analyti! ! D24 D(7,6,8,10) 113.9705 -179.4863 32.6774 calculate D2E/DX2 analyti! ! D25 D(7,6,8,14) -147.7305 -117.8331 154.0646 calculate D2E/DX2 analyti! ! D26 D(6,8,10,16) 100.3241 89.2277 99.9807 calculate D2E/DX2 analyti! ! D27 D(9,8,10,16) -112.3762 -90.5405 -141.3453 calculate D2E/DX2 analyti! ! D28 D(6,8,14,11) -1.0305 -50.4238 53.7655 calculate D2E/DX2 analyti! ! D29 D(6,8,14,15) 124.8789 70.6278 173.7788 calculate D2E/DX2 analyti! ! D30 D(6,8,14,16) -118.4908 -169.2738 -65.948 calculate D2E/DX2 analyti! ! D31 D(9,8,14,11) -120.7966 -172.2343 -64.8831 calculate D2E/DX2 analyti! ! D32 D(9,8,14,15) 5.1127 -51.1826 55.1303 calculate D2E/DX2 analyti! ! D33 D(9,8,14,16) 121.7431 68.9157 175.4035 calculate D2E/DX2 analyti! ! D34 D(10,8,14,11) 120.5374 78.6072 175.4087 calculate D2E/DX2 analyti! ! D35 D(10,8,14,15) -113.5533 -160.3411 -64.5779 calculate D2E/DX2 analyti! ! D36 D(10,8,14,16) 3.0771 -40.2428 55.6952 calculate D2E/DX2 analyti! ! D37 D(8,10,16,14) 2.9114 -50.3518 36.4865 calculate D2E/DX2 analyti! ! D38 D(1,11,14,8) -40.8951 -5.1277 -68.8817 calculate D2E/DX2 analyti! ! D39 D(1,11,14,15) -154.5669 -98.4243 172.2929 calculate D2E/DX2 analyti! ! D40 D(1,11,14,16) 65.8137 81.5757 52.0084 calculate D2E/DX2 analyti! ! D41 D(12,11,14,8) -133.3122 -86.7034 172.2929 calculate D2E/DX2 analyti! ! D42 D(12,11,14,15) 113.016 180.0 53.4676 calculate D2E/DX2 analyti! ! D43 D(12,11,14,16) -26.6033 0.0 -66.8169 calculate D2E/DX2 analyti! ! D44 D(13,11,14,8) 75.0556 93.2966 52.0084 calculate D2E/DX2 analyti! ! D45 D(13,11,14,15) -38.6162 0.0 -66.8169 calculate D2E/DX2 analyti! ! D46 D(13,11,14,16) -178.2355 180.0 172.8986 calculate D2E/DX2 analyti! ! D47 D(11,14,16,10) -123.3754 -88.7121 -141.8204 calculate D2E/DX2 analyti! ! D48 D(15,14,16,10) 96.0602 91.2879 97.0725 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999491 -0.374149 0.482798 2 1 0 -3.059556 -0.168744 0.389212 3 1 0 -1.862533 -1.413184 0.759230 4 6 0 -1.179249 0.670688 0.960166 5 1 0 -1.666569 1.561024 1.350786 6 6 0 0.210375 0.675141 1.070242 7 1 0 0.565319 1.555722 1.600673 8 6 0 1.230281 -0.163733 0.470464 9 1 0 2.098442 0.367651 0.098156 10 1 0 1.400534 -1.170908 0.832388 11 6 0 -1.136924 -0.360914 -1.237058 12 1 0 -1.886670 -1.107045 -1.474956 13 1 0 -1.381951 0.643925 -1.562135 14 6 0 0.218423 -0.805227 -1.094391 15 1 0 0.946730 -0.477134 -1.827433 16 1 0 0.282365 -1.848475 -0.789314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083829 0.000000 3 H 1.083866 1.765901 0.000000 4 C 1.411511 2.136864 2.202220 0.000000 5 H 2.146890 2.420152 3.038791 1.087550 0.000000 6 C 2.515872 3.445054 2.958848 1.393984 2.094377 7 H 3.398867 4.192987 3.926435 2.058410 2.245840 8 C 3.236643 4.290609 3.348135 2.596517 3.484465 9 H 4.182257 5.193975 4.392917 3.402668 4.143493 10 H 3.509588 4.592727 3.272867 3.172236 4.139965 11 C 1.924084 2.525509 2.370431 2.427712 3.266697 12 H 2.093482 2.393991 2.255192 3.096870 3.892539 13 H 2.366343 2.698619 3.138692 2.530575 3.067114 14 C 2.755448 3.653948 2.852350 2.890159 3.889889 15 H 3.745396 4.589003 3.931790 3.688901 4.591786 16 H 2.999796 3.921589 2.681055 3.397526 4.472478 6 7 8 9 10 6 C 0.000000 7 H 1.087550 0.000000 8 C 1.450397 2.162423 0.000000 9 H 2.145763 2.453475 1.083829 0.000000 10 H 2.209288 2.953364 1.083687 1.842101 0.000000 11 C 2.865703 3.824113 2.925435 3.575080 3.373038 12 H 3.748576 4.749955 3.793400 4.531063 4.016669 13 H 3.076668 3.824473 3.406982 3.866010 4.095068 14 C 2.622440 3.599693 1.970823 2.516403 2.289888 15 H 3.204134 4.003734 2.336439 2.397497 2.786020 16 H 3.135566 4.169012 2.307366 2.999492 2.083102 11 12 13 14 15 11 C 0.000000 12 H 1.084171 0.000000 13 H 1.084166 1.824346 0.000000 14 C 1.433434 2.160403 2.209078 0.000000 15 H 2.168794 2.923899 2.598060 1.084171 0.000000 16 H 2.104209 2.392601 3.095038 1.088819 1.843813 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 1.528717 -0.313274 0.477643 2 1 0 2.587431 -0.414572 0.268960 3 1 0 1.398417 -0.000615 1.507221 4 6 0 0.653124 -1.204028 -0.179820 5 1 0 1.091307 -2.032751 -0.731162 6 6 0 -0.740467 -1.202385 -0.146774 7 1 0 -1.151601 -2.085949 -0.629524 8 6 0 -1.696940 -0.184615 0.244321 9 1 0 -2.550450 -0.081695 -0.415690 10 1 0 -1.867003 0.041011 1.290528 11 6 0 0.784479 1.206299 -0.438384 12 1 0 1.566356 1.743081 0.086935 13 1 0 1.026685 0.945221 -1.462391 14 6 0 -0.566325 1.410387 -0.004322 15 1 0 -1.251029 1.916284 -0.675644 16 1 0 -0.625635 1.695681 1.044781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5048487 3.9603239 2.4142562 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4660746442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.123210863646 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0057 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=8.96D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=2.68D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.85D-04 Max=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.97D-05 Max=8.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.43D-05 Max=8.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.00D-06 Max=1.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.77D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 23 RMS=4.65D-08 Max=3.65D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.88D-09 Max=4.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.35807 -1.14829 -1.12543 -0.90028 -0.82110 Alpha occ. eigenvalues -- -0.68876 -0.60524 -0.57981 -0.52605 -0.51506 Alpha occ. eigenvalues -- -0.49877 -0.47960 -0.46557 -0.44089 -0.41267 Alpha occ. eigenvalues -- -0.33987 -0.31627 Alpha virt. eigenvalues -- 0.03523 0.04704 0.10136 0.15766 0.16026 Alpha virt. eigenvalues -- 0.16443 0.17041 0.17232 0.17761 0.18337 Alpha virt. eigenvalues -- 0.18713 0.19069 0.19398 0.20112 0.20312 Alpha virt. eigenvalues -- 0.21508 0.22532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173946 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.905953 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142145 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888826 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.190994 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.898693 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137407 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.899211 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895195 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.171700 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898712 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892952 0.000000 0.000000 0.000000 14 C 0.000000 4.193549 0.000000 0.000000 15 H 0.000000 0.000000 0.896965 0.000000 16 H 0.000000 0.000000 0.000000 0.916237 Mulliken charges: 1 1 C -0.173946 2 H 0.094047 3 H 0.102485 4 C -0.142145 5 H 0.111174 6 C -0.190994 7 H 0.101307 8 C -0.137407 9 H 0.100789 10 H 0.104805 11 C -0.171700 12 H 0.101288 13 H 0.107048 14 C -0.193549 15 H 0.103035 16 H 0.083763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022586 4 C -0.030971 6 C -0.089687 8 C 0.068188 11 C 0.036636 14 C -0.006751 APT charges: 1 1 C -0.173946 2 H 0.094047 3 H 0.102485 4 C -0.142145 5 H 0.111174 6 C -0.190994 7 H 0.101307 8 C -0.137407 9 H 0.100789 10 H 0.104805 11 C -0.171700 12 H 0.101288 13 H 0.107048 14 C -0.193549 15 H 0.103035 16 H 0.083763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022586 4 C -0.030971 6 C -0.089687 8 C 0.068188 11 C 0.036636 14 C -0.006751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2002 Y= 0.5527 Z= 0.0999 Tot= 0.5963 N-N= 1.424660746442D+02 E-N=-2.408059318425D+02 KE=-2.143630739793D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.423 2.809 46.507 1.609 -1.228 25.578 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035187942 0.001473187 -0.056619405 2 1 -0.013117210 0.006807402 -0.007453000 3 1 0.009558504 -0.011423985 0.009194116 4 6 0.068662392 -0.002725242 0.039183219 5 1 -0.008043803 0.009927273 0.002719739 6 6 -0.040689045 -0.000625370 -0.005806594 7 1 0.011267289 0.011977386 0.002559309 8 6 -0.078858835 -0.008641662 -0.044219428 9 1 0.010117807 0.004190079 -0.002682293 10 1 0.005264604 -0.007521025 0.012451543 11 6 -0.041959629 -0.003590363 0.057630645 12 1 -0.004645698 -0.014255561 -0.025744511 13 1 0.004112028 0.010203834 -0.009446724 14 6 0.035911162 0.017154766 0.045541381 15 1 0.005146475 0.002798322 -0.012039508 16 1 0.002086017 -0.015749041 -0.005268488 ------------------------------------------------------------------- Cartesian Forces: Max 0.078858835 RMS 0.025959193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058185682 RMS 0.011507148 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02342 -0.00807 -0.00712 0.00417 0.00972 Eigenvalues --- 0.01127 0.01667 0.01815 0.02548 0.02622 Eigenvalues --- 0.03047 0.03582 0.03691 0.04180 0.04373 Eigenvalues --- 0.04704 0.04866 0.05105 0.05328 0.05802 Eigenvalues --- 0.06706 0.07197 0.07892 0.09789 0.12071 Eigenvalues --- 0.12803 0.13318 0.16636 0.31638 0.36507 Eigenvalues --- 0.36960 0.37058 0.37165 0.37748 0.38315 Eigenvalues --- 0.38799 0.39904 0.40150 0.47075 0.49840 Eigenvalues --- 0.56076 0.619471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D46 D34 D4 1 0.56216 0.32369 -0.19093 0.16333 -0.16214 D42 D35 A20 D48 D44 1 0.16191 0.15846 -0.15706 -0.15429 -0.15219 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00558 0.00558 -0.02372 -0.00807 2 R2 -0.00559 0.00559 -0.03103 -0.02342 3 R3 0.03872 -0.03872 -0.00419 -0.00712 4 R4 -0.15598 0.15598 0.00550 0.00417 5 R5 -0.00708 0.00708 -0.00095 0.00972 6 R6 -0.02108 0.02108 -0.00306 0.01127 7 R7 -0.00708 0.00708 0.00286 0.01667 8 R8 0.04016 -0.04016 -0.00008 0.01815 9 R9 -0.00558 0.00558 0.00517 0.02548 10 R10 -0.00489 0.00489 0.00276 0.02622 11 R11 -0.14876 0.14876 -0.00424 0.03047 12 R12 0.14041 -0.14041 0.00186 0.03582 13 R13 -0.00571 0.00571 0.00154 0.03691 14 R14 -0.00571 0.00571 -0.00404 0.04180 15 R15 0.04368 -0.04368 -0.00470 0.04373 16 R16 -0.00571 0.00571 0.00195 0.04704 17 R17 -0.00680 0.00680 0.00214 0.04866 18 A1 -0.01144 0.01144 -0.00724 0.05105 19 A2 -0.02685 0.02685 -0.00075 0.05328 20 A3 0.01044 -0.01044 0.00464 0.05802 21 A4 -0.02903 0.02903 0.00759 0.06706 22 A5 0.02583 -0.02583 0.00238 0.07197 23 A6 0.06766 -0.06766 -0.00560 0.07892 24 A7 -0.00218 0.00218 -0.00817 0.09789 25 A8 -0.00596 0.00596 -0.00273 0.12071 26 A9 0.00811 -0.00811 0.00472 0.12803 27 A10 0.00811 -0.00811 0.00760 0.13318 28 A11 -0.00744 0.00744 0.01131 0.16636 29 A12 -0.00150 0.00150 -0.00148 0.31638 30 A13 -0.02765 0.02765 0.01546 0.36507 31 A14 -0.02743 0.02743 0.00478 0.36960 32 A15 0.05973 -0.05973 0.00536 0.37058 33 A16 -0.00352 0.00352 -0.00009 0.37165 34 A17 -0.02139 0.02139 0.00264 0.37748 35 A18 0.06630 -0.06630 0.01095 0.38315 36 A19 -0.07232 0.07232 0.01099 0.38799 37 A20 0.06044 -0.06044 0.00087 0.39904 38 A21 0.04619 -0.04619 0.00532 0.40150 39 A22 -0.00016 0.00016 -0.00486 0.47075 40 A23 -0.00339 0.00339 0.01899 0.49840 41 A24 -0.02108 0.02108 0.01672 0.56076 42 A25 -0.02377 0.02377 -0.01586 0.61947 43 A26 -0.01269 0.01269 0.000001000.00000 44 A27 0.05787 -0.05787 0.000001000.00000 45 A28 0.07014 -0.07014 0.000001000.00000 46 A29 -0.02667 0.02667 0.000001000.00000 47 A30 -0.03249 0.03249 0.000001000.00000 48 A31 -0.01892 0.01892 0.000001000.00000 49 A32 -0.07364 0.07364 0.000001000.00000 50 D1 0.05875 -0.05875 0.000001000.00000 51 D2 0.05849 -0.05849 0.000001000.00000 52 D3 0.17492 -0.17492 0.000001000.00000 53 D4 0.17467 -0.17467 0.000001000.00000 54 D5 0.10288 -0.10288 0.000001000.00000 55 D6 0.10262 -0.10262 0.000001000.00000 56 D7 -0.00485 0.00485 0.000001000.00000 57 D8 -0.00232 0.00232 0.000001000.00000 58 D9 -0.00272 0.00272 0.000001000.00000 59 D10 -0.00066 0.00066 0.000001000.00000 60 D11 0.00187 -0.00187 0.000001000.00000 61 D12 0.00146 -0.00146 0.000001000.00000 62 D13 -0.00967 0.00967 0.000001000.00000 63 D14 -0.00714 0.00714 0.000001000.00000 64 D15 -0.00754 0.00754 0.000001000.00000 65 D16 -0.00414 0.00414 0.000001000.00000 66 D17 0.00230 -0.00230 0.000001000.00000 67 D18 -0.00474 0.00474 0.000001000.00000 68 D19 0.00171 -0.00171 0.000001000.00000 69 D20 -0.16802 0.16802 0.000001000.00000 70 D21 -0.27636 0.27636 0.000001000.00000 71 D22 -0.16718 0.16718 0.000001000.00000 72 D23 -0.16199 0.16199 0.000001000.00000 73 D24 -0.27033 0.27033 0.000001000.00000 74 D25 -0.16115 0.16115 0.000001000.00000 75 D26 0.01501 -0.01501 0.000001000.00000 76 D27 -0.10233 0.10233 0.000001000.00000 77 D28 0.18327 -0.18327 0.000001000.00000 78 D29 0.18544 -0.18544 0.000001000.00000 79 D30 0.18233 -0.18233 0.000001000.00000 80 D31 0.19473 -0.19473 0.000001000.00000 81 D32 0.19691 -0.19691 0.000001000.00000 82 D33 0.19380 -0.19380 0.000001000.00000 83 D34 0.17805 -0.17805 0.000001000.00000 84 D35 0.18022 -0.18022 0.000001000.00000 85 D36 0.17711 -0.17711 0.000001000.00000 86 D37 0.16375 -0.16375 0.000001000.00000 87 D38 -0.12279 0.12279 0.000001000.00000 88 D39 -0.17153 0.17153 0.000001000.00000 89 D40 -0.06278 0.06278 0.000001000.00000 90 D41 -0.18663 0.18663 0.000001000.00000 91 D42 -0.23538 0.23538 0.000001000.00000 92 D43 -0.12662 0.12662 0.000001000.00000 93 D44 -0.07620 0.07620 0.000001000.00000 94 D45 -0.12494 0.12494 0.000001000.00000 95 D46 -0.01619 0.01619 0.000001000.00000 96 D47 -0.10276 0.10276 0.000001000.00000 97 D48 0.00659 -0.00659 0.000001000.00000 RFO step: Lambda0=2.002738277D-02 Lambda=-4.79008946D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.06689092 RMS(Int)= 0.00428846 Iteration 2 RMS(Cart)= 0.00438206 RMS(Int)= 0.00127222 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00127219 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04814 0.01476 0.00000 0.01037 0.01037 2.05852 R2 2.04821 0.01450 0.00000 0.01300 0.01300 2.06121 R3 2.66737 0.02099 0.00000 0.01039 0.01114 2.67851 R4 3.63599 -0.03628 0.00000 -0.06014 -0.06047 3.57552 R5 2.05517 0.01271 0.00000 0.00848 0.00848 2.06365 R6 2.63425 -0.05819 0.00000 -0.03003 -0.02941 2.60484 R7 2.05517 0.01462 0.00000 0.00821 0.00821 2.06338 R8 2.74085 -0.01284 0.00000 0.00406 0.00413 2.74499 R9 2.04814 0.01108 0.00000 0.01340 0.01340 2.06155 R10 2.04787 0.01453 0.00000 0.01919 0.01878 2.06665 R11 3.72432 -0.03162 0.00000 -0.22097 -0.22326 3.50105 R12 3.93649 -0.01019 0.00000 -0.13079 -0.12883 3.80766 R13 2.04879 0.01867 0.00000 0.01541 0.01541 2.06419 R14 2.04878 0.01136 0.00000 0.00932 0.00932 2.05810 R15 2.70880 0.00768 0.00000 0.01884 0.01841 2.72720 R16 2.04879 0.01244 0.00000 0.01683 0.01683 2.06561 R17 2.05757 0.01265 0.00000 0.01904 0.01903 2.07660 A1 1.90423 0.00722 0.00000 0.02245 0.02243 1.92666 A2 2.04574 -0.00445 0.00000 0.00539 0.00526 2.05099 A3 1.93905 -0.01308 0.00000 -0.01569 -0.01481 1.92424 A4 2.15307 -0.00679 0.00000 -0.00630 -0.00687 2.14620 A5 1.74967 -0.00330 0.00000 -0.02138 -0.02307 1.72660 A6 1.60750 0.02026 0.00000 -0.00038 0.00064 1.60814 A7 2.05678 0.00226 0.00000 0.00960 0.00944 2.06622 A8 2.22479 -0.00891 0.00000 -0.03840 -0.03864 2.18616 A9 1.99952 0.00701 0.00000 0.03077 0.03073 2.03025 A10 1.94599 0.01127 0.00000 0.03680 0.03761 1.98360 A11 2.30029 -0.01028 0.00000 -0.05125 -0.05261 2.24767 A12 2.02695 -0.00106 0.00000 0.01434 0.01481 2.04175 A13 2.00617 -0.00602 0.00000 -0.00627 -0.00722 1.99895 A14 2.10587 -0.00186 0.00000 -0.02169 -0.02135 2.08452 A15 1.72700 0.02050 0.00000 0.03609 0.03381 1.76081 A16 2.03147 -0.00093 0.00000 -0.00922 -0.00989 2.02158 A17 1.87349 -0.00463 0.00000 0.00594 0.00783 1.88132 A18 1.61414 0.00002 0.00000 0.02368 0.02272 1.63686 A19 1.52876 -0.00086 0.00000 -0.02025 -0.02357 1.50519 A20 1.45190 0.02143 0.00000 0.01940 0.02066 1.47256 A21 1.74474 0.00858 0.00000 -0.00896 -0.00672 1.73802 A22 1.91005 -0.01758 0.00000 -0.01745 -0.02189 1.88816 A23 1.99958 0.00104 0.00000 0.01080 0.01062 2.01020 A24 2.05148 -0.00633 0.00000 -0.01038 -0.01012 2.04136 A25 2.13037 0.00056 0.00000 0.00469 0.00503 2.13540 A26 2.05283 -0.00407 0.00000 0.01923 0.01955 2.07238 A27 1.66439 0.00156 0.00000 0.00274 0.00234 1.66673 A28 1.63008 0.00967 0.00000 0.02300 0.02112 1.65120 A29 2.06471 0.00082 0.00000 -0.00955 -0.00940 2.05530 A30 1.96103 -0.00595 0.00000 -0.02393 -0.02293 1.93810 A31 2.02634 0.00079 0.00000 0.00426 0.00359 2.02993 A32 1.50875 -0.00896 0.00000 -0.01931 -0.02197 1.48679 D1 0.16252 -0.00378 0.00000 -0.04919 -0.04874 0.11378 D2 -3.05273 0.00292 0.00000 -0.01302 -0.01264 -3.06536 D3 -2.30165 0.00021 0.00000 -0.09354 -0.09283 -2.39448 D4 0.76629 0.00692 0.00000 -0.05736 -0.05672 0.70956 D5 2.17111 -0.00835 0.00000 -0.06608 -0.06408 2.10703 D6 -1.04414 -0.00164 0.00000 -0.02991 -0.02797 -1.07211 D7 -0.97194 -0.00018 0.00000 0.00435 0.00461 -0.96733 D8 1.01490 0.00340 0.00000 0.01850 0.01856 1.03346 D9 -3.01136 0.00014 0.00000 0.00965 0.00965 -3.00172 D10 1.03922 0.00135 0.00000 0.01297 0.01302 1.05223 D11 3.02606 0.00494 0.00000 0.02712 0.02697 3.05303 D12 -1.00021 0.00168 0.00000 0.01826 0.01806 -0.98215 D13 -3.07170 -0.00124 0.00000 0.00278 0.00243 -3.06927 D14 -1.08486 0.00234 0.00000 0.01693 0.01639 -1.06848 D15 1.17206 -0.00092 0.00000 0.00808 0.00747 1.17953 D16 -2.99968 -0.01151 0.00000 -0.04036 -0.03938 -3.03905 D17 0.30250 -0.01121 0.00000 -0.04256 -0.04076 0.26175 D18 0.07031 -0.00513 0.00000 -0.00584 -0.00463 0.06568 D19 -2.91070 -0.00483 0.00000 -0.00804 -0.00601 -2.91671 D20 2.38567 0.00475 0.00000 0.13132 0.13067 2.51633 D21 -1.31892 -0.01176 0.00000 0.06062 0.06259 -1.25633 D22 0.39673 0.00056 0.00000 0.10588 0.10453 0.50126 D23 -0.58944 0.00423 0.00000 0.12778 0.12787 -0.46157 D24 1.98916 -0.01228 0.00000 0.05708 0.05979 2.04895 D25 -2.57838 0.00004 0.00000 0.10234 0.10174 -2.47664 D26 1.75099 0.02238 0.00000 0.12064 0.11967 1.87065 D27 -1.96134 0.00409 0.00000 0.04979 0.05149 -1.90985 D28 -0.01799 -0.00127 0.00000 -0.12694 -0.12751 -0.14549 D29 2.17955 -0.00116 0.00000 -0.12724 -0.12760 2.05194 D30 -2.06805 0.00112 0.00000 -0.11953 -0.12067 -2.18873 D31 -2.10830 -0.00216 0.00000 -0.13836 -0.13825 -2.24655 D32 0.08923 -0.00204 0.00000 -0.13867 -0.13834 -0.04911 D33 2.12482 0.00024 0.00000 -0.13095 -0.13141 1.99340 D34 2.10377 -0.00014 0.00000 -0.13879 -0.13834 1.96544 D35 -1.98188 -0.00003 0.00000 -0.13909 -0.13843 -2.12031 D36 0.05371 0.00225 0.00000 -0.13138 -0.13151 -0.07780 D37 0.05081 0.00183 0.00000 -0.12563 -0.12236 -0.07154 D38 -0.71375 0.00396 0.00000 0.07295 0.07317 -0.64058 D39 -2.69770 0.00445 0.00000 0.06114 0.06159 -2.63611 D40 1.14867 0.00988 0.00000 0.09745 0.09583 1.24450 D41 -2.32674 -0.00970 0.00000 0.06316 0.06407 -2.26266 D42 1.97250 -0.00921 0.00000 0.05134 0.05249 2.02499 D43 -0.46432 -0.00377 0.00000 0.08766 0.08673 -0.37758 D44 1.30997 0.00085 0.00000 0.04879 0.04866 1.35863 D45 -0.67398 0.00134 0.00000 0.03697 0.03707 -0.63691 D46 -3.11080 0.00677 0.00000 0.07329 0.07132 -3.03948 D47 -2.15331 0.00004 0.00000 0.04123 0.04497 -2.10834 D48 1.67657 0.00525 0.00000 0.08230 0.08405 1.76062 Item Value Threshold Converged? Maximum Force 0.058186 0.000450 NO RMS Force 0.011507 0.000300 NO Maximum Displacement 0.301192 0.001800 NO RMS Displacement 0.068054 0.001200 NO Predicted change in Energy=-2.272215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958205 -0.388576 0.495301 2 1 0 -3.032065 -0.230004 0.404214 3 1 0 -1.748357 -1.425498 0.760788 4 6 0 -1.172185 0.698828 0.952211 5 1 0 -1.683214 1.601827 1.292783 6 6 0 0.203091 0.702831 1.045185 7 1 0 0.607707 1.601173 1.515822 8 6 0 1.157737 -0.217914 0.452834 9 1 0 2.091373 0.244035 0.128736 10 1 0 1.241150 -1.233962 0.848686 11 6 0 -1.143651 -0.352039 -1.212079 12 1 0 -1.863788 -1.137015 -1.453718 13 1 0 -1.428297 0.650828 -1.527307 14 6 0 0.234781 -0.752268 -1.062101 15 1 0 0.961431 -0.352201 -1.773958 16 1 0 0.312018 -1.825408 -0.838571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089320 0.000000 3 H 1.090745 1.790044 0.000000 4 C 1.417407 2.149926 2.209384 0.000000 5 H 2.161782 2.442244 3.074404 1.092038 0.000000 6 C 2.482890 3.427427 2.901519 1.378420 2.104198 7 H 3.403596 4.223365 3.909200 2.073619 2.301753 8 C 3.120901 4.190101 3.162036 2.553101 3.476777 9 H 4.115051 5.152690 4.234425 3.396433 4.176854 10 H 3.327977 4.412012 2.996925 3.093635 4.097661 11 C 1.892083 2.488655 2.325980 2.406094 3.222275 12 H 2.089917 2.374753 2.236198 3.104373 3.882928 13 H 2.334975 2.660585 3.106275 2.493173 2.987021 14 C 2.714215 3.618718 2.776508 2.853539 3.842649 15 H 3.697991 4.550536 3.862622 3.617869 4.496363 16 H 2.999602 3.908033 2.638754 3.432423 4.502173 6 7 8 9 10 6 C 0.000000 7 H 1.091893 0.000000 8 C 1.452584 2.177511 0.000000 9 H 2.148483 2.442763 1.090923 0.000000 10 H 2.206206 2.980656 1.093623 1.850860 0.000000 11 C 2.832262 3.784671 2.843644 3.552249 3.272891 12 H 3.728477 4.735412 3.689078 4.478254 3.866666 13 H 3.046612 3.782737 3.370940 3.911014 4.040263 14 C 2.561049 3.510476 1.852677 2.420258 2.212672 15 H 3.104149 3.842323 2.239458 2.291836 2.781009 16 H 3.154742 4.167980 2.228678 2.895580 2.014927 11 12 13 14 15 11 C 0.000000 12 H 1.092325 0.000000 13 H 1.089097 1.841588 0.000000 14 C 1.443174 2.169190 2.225066 0.000000 15 H 2.178779 2.949635 2.603402 1.093076 0.000000 16 H 2.104590 2.363562 3.103997 1.098891 1.861995 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 1.497265 -0.226225 0.506708 2 1 0 2.573860 -0.253899 0.343019 3 1 0 1.275703 0.102745 1.522786 4 6 0 0.704904 -1.174975 -0.186892 5 1 0 1.211270 -1.952419 -0.762845 6 6 0 -0.672278 -1.229289 -0.165368 7 1 0 -1.084621 -2.096785 -0.684653 8 6 0 -1.615696 -0.220452 0.284309 9 1 0 -2.538450 -0.172687 -0.295653 10 1 0 -1.714130 -0.015492 1.354034 11 6 0 0.727215 1.217268 -0.443730 12 1 0 1.449601 1.824446 0.106421 13 1 0 1.024669 0.947071 -1.455979 14 6 0 -0.656517 1.329082 -0.049352 15 1 0 -1.362647 1.734311 -0.778724 16 1 0 -0.744604 1.710255 0.977541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6022175 4.0928773 2.5182468 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4316993801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 0.006365 0.001156 -0.024609 Ang= 2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.100540877815 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0047 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 0.031284024 -0.000002393 -0.062069453 2 1 -0.009149727 0.004541094 -0.004601942 3 1 0.006744554 -0.006154526 0.011100600 4 6 0.051055249 0.002012225 0.039327318 5 1 -0.006134225 0.005993965 0.002144640 6 6 -0.028684160 0.004530180 -0.000257221 7 1 0.009148327 0.007449466 0.001206416 8 6 -0.072258806 -0.009607178 -0.049152393 9 1 0.007801808 0.001542510 -0.000664227 10 1 0.006647974 -0.002415718 0.015103629 11 6 -0.045213227 -0.007064204 0.061955198 12 1 -0.000262156 -0.009549076 -0.026759934 13 1 0.005217986 0.006426176 -0.010562908 14 6 0.042079275 0.014500305 0.047707097 15 1 0.000051970 -0.000595397 -0.013444600 16 1 0.001671133 -0.011607430 -0.011032221 ------------------------------------------------------------------- Cartesian Forces: Max 0.072258806 RMS 0.025029820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043977193 RMS 0.010069054 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02214 -0.00936 -0.00715 0.00426 0.00973 Eigenvalues --- 0.01135 0.01659 0.01819 0.02548 0.02618 Eigenvalues --- 0.03046 0.03581 0.03693 0.04184 0.04367 Eigenvalues --- 0.04700 0.04865 0.05111 0.05327 0.05810 Eigenvalues --- 0.06712 0.07196 0.07895 0.09766 0.12062 Eigenvalues --- 0.12799 0.13305 0.16623 0.31591 0.36506 Eigenvalues --- 0.36931 0.37058 0.37165 0.37744 0.38311 Eigenvalues --- 0.38787 0.39899 0.40148 0.47049 0.49812 Eigenvalues --- 0.56059 0.619531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D46 D4 D34 1 0.56638 0.30309 -0.19197 -0.16858 0.16490 D44 A20 D35 D48 D42 1 -0.16229 -0.16072 0.16047 -0.15928 0.15374 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00518 0.00518 -0.02937 -0.00936 2 R2 -0.00506 0.00506 -0.03091 -0.02214 3 R3 0.03937 -0.03937 -0.00515 -0.00715 4 R4 -0.16516 0.16516 0.00537 0.00426 5 R5 -0.00683 0.00683 -0.00075 0.00973 6 R6 -0.02261 0.02261 -0.00224 0.01135 7 R7 -0.00684 0.00684 0.00296 0.01659 8 R8 0.04361 -0.04361 0.00044 0.01819 9 R9 -0.00502 0.00502 0.00440 0.02548 10 R10 -0.00383 0.00383 0.00217 0.02618 11 R11 -0.16099 0.16099 -0.00338 0.03046 12 R12 0.13392 -0.13392 0.00172 0.03581 13 R13 -0.00505 0.00505 0.00130 0.03693 14 R14 -0.00538 0.00538 -0.00320 0.04184 15 R15 0.04493 -0.04493 -0.00451 0.04367 16 R16 -0.00498 0.00498 0.00127 0.04700 17 R17 -0.00493 0.00493 0.00172 0.04865 18 A1 -0.01328 0.01328 -0.00606 0.05111 19 A2 -0.02588 0.02588 -0.00057 0.05327 20 A3 0.01024 -0.01024 0.00346 0.05810 21 A4 -0.02673 0.02673 0.00541 0.06712 22 A5 0.02939 -0.02939 0.00155 0.07196 23 A6 0.06884 -0.06884 -0.00340 0.07895 24 A7 -0.00184 0.00184 -0.00749 0.09766 25 A8 -0.00744 0.00744 -0.00276 0.12062 26 A9 0.00921 -0.00921 0.00357 0.12799 27 A10 0.00624 -0.00624 0.00691 0.13305 28 A11 -0.00402 0.00402 0.01126 0.16623 29 A12 -0.00349 0.00349 -0.00166 0.31591 30 A13 -0.02971 0.02971 0.01118 0.36506 31 A14 -0.03819 0.03819 0.00318 0.36931 32 A15 0.07074 -0.07074 0.00384 0.37058 33 A16 -0.00459 0.00459 -0.00001 0.37165 34 A17 -0.02887 0.02887 0.00179 0.37744 35 A18 0.07395 -0.07395 0.00736 0.38311 36 A19 -0.06776 0.06776 0.00652 0.38787 37 A20 0.05714 -0.05714 0.00099 0.39899 38 A21 0.04469 -0.04469 0.00315 0.40148 39 A22 0.00512 -0.00512 -0.00309 0.47049 40 A23 -0.00419 0.00419 0.01499 0.49812 41 A24 -0.02126 0.02126 0.01348 0.56059 42 A25 -0.02230 0.02230 -0.01097 0.61953 43 A26 -0.01118 0.01118 0.000001000.00000 44 A27 0.06347 -0.06347 0.000001000.00000 45 A28 0.07656 -0.07656 0.000001000.00000 46 A29 -0.03093 0.03093 0.000001000.00000 47 A30 -0.03790 0.03790 0.000001000.00000 48 A31 -0.02355 0.02355 0.000001000.00000 49 A32 -0.06833 0.06833 0.000001000.00000 50 D1 0.05288 -0.05288 0.000001000.00000 51 D2 0.05062 -0.05062 0.000001000.00000 52 D3 0.17501 -0.17501 0.000001000.00000 53 D4 0.17275 -0.17275 0.000001000.00000 54 D5 0.09811 -0.09811 0.000001000.00000 55 D6 0.09586 -0.09586 0.000001000.00000 56 D7 -0.00147 0.00147 0.000001000.00000 57 D8 0.00092 -0.00092 0.000001000.00000 58 D9 0.00249 -0.00249 0.000001000.00000 59 D10 0.00149 -0.00149 0.000001000.00000 60 D11 0.00388 -0.00388 0.000001000.00000 61 D12 0.00545 -0.00545 0.000001000.00000 62 D13 -0.00671 0.00671 0.000001000.00000 63 D14 -0.00431 0.00431 0.000001000.00000 64 D15 -0.00275 0.00275 0.000001000.00000 65 D16 -0.00918 0.00918 0.000001000.00000 66 D17 0.00088 -0.00088 0.000001000.00000 67 D18 -0.01160 0.01160 0.000001000.00000 68 D19 -0.00154 0.00154 0.000001000.00000 69 D20 -0.16463 0.16463 0.000001000.00000 70 D21 -0.27946 0.27946 0.000001000.00000 71 D22 -0.16001 0.16001 0.000001000.00000 72 D23 -0.15503 0.15503 0.000001000.00000 73 D24 -0.26986 0.26986 0.000001000.00000 74 D25 -0.15040 0.15040 0.000001000.00000 75 D26 0.02211 -0.02211 0.000001000.00000 76 D27 -0.10305 0.10305 0.000001000.00000 77 D28 0.18199 -0.18199 0.000001000.00000 78 D29 0.18490 -0.18490 0.000001000.00000 79 D30 0.18128 -0.18128 0.000001000.00000 80 D31 0.19307 -0.19307 0.000001000.00000 81 D32 0.19598 -0.19598 0.000001000.00000 82 D33 0.19237 -0.19237 0.000001000.00000 83 D34 0.17555 -0.17555 0.000001000.00000 84 D35 0.17846 -0.17846 0.000001000.00000 85 D36 0.17484 -0.17484 0.000001000.00000 86 D37 0.16661 -0.16661 0.000001000.00000 87 D38 -0.12431 0.12431 0.000001000.00000 88 D39 -0.17847 0.17847 0.000001000.00000 89 D40 -0.05936 0.05936 0.000001000.00000 90 D41 -0.18671 0.18671 0.000001000.00000 91 D42 -0.24086 0.24086 0.000001000.00000 92 D43 -0.12176 0.12176 0.000001000.00000 93 D44 -0.07412 0.07412 0.000001000.00000 94 D45 -0.12828 0.12828 0.000001000.00000 95 D46 -0.00917 0.00917 0.000001000.00000 96 D47 -0.10981 0.10981 0.000001000.00000 97 D48 0.01066 -0.01066 0.000001000.00000 RFO step: Lambda0=2.506450272D-02 Lambda=-4.60874804D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.07204261 RMS(Int)= 0.00516469 Iteration 2 RMS(Cart)= 0.00509208 RMS(Int)= 0.00155083 Iteration 3 RMS(Cart)= 0.00001345 RMS(Int)= 0.00155078 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05852 0.01007 0.00000 0.00866 0.00866 2.06717 R2 2.06121 0.00985 0.00000 0.01167 0.01167 2.07288 R3 2.67851 0.01974 0.00000 0.01144 0.01234 2.69085 R4 3.57552 -0.03420 0.00000 -0.06018 -0.06054 3.51498 R5 2.06365 0.00850 0.00000 0.00613 0.00613 2.06978 R6 2.60484 -0.04398 0.00000 -0.02246 -0.02170 2.58314 R7 2.06338 0.01004 0.00000 0.00562 0.00562 2.06900 R8 2.74499 -0.00598 0.00000 0.00590 0.00594 2.75092 R9 2.06155 0.00753 0.00000 0.01245 0.01245 2.07400 R10 2.06665 0.01020 0.00000 0.01759 0.01685 2.08350 R11 3.50105 -0.03036 0.00000 -0.22250 -0.22526 3.27579 R12 3.80766 -0.00673 0.00000 -0.12392 -0.12136 3.68630 R13 2.06419 0.01295 0.00000 0.01317 0.01317 2.07736 R14 2.05810 0.00761 0.00000 0.00830 0.00830 2.06640 R15 2.72720 0.00914 0.00000 0.01875 0.01817 2.74537 R16 2.06561 0.00857 0.00000 0.01598 0.01598 2.08159 R17 2.07660 0.00756 0.00000 0.01691 0.01669 2.09329 A1 1.92666 0.00580 0.00000 0.02271 0.02282 1.94947 A2 2.05099 -0.00453 0.00000 0.00517 0.00504 2.05604 A3 1.92424 -0.01027 0.00000 -0.01185 -0.01107 1.91317 A4 2.14620 -0.00690 0.00000 -0.00969 -0.01040 2.13579 A5 1.72660 -0.00254 0.00000 -0.02370 -0.02579 1.70080 A6 1.60814 0.02021 0.00000 0.00162 0.00328 1.61143 A7 2.06622 0.00235 0.00000 0.01058 0.01039 2.07661 A8 2.18616 -0.00924 0.00000 -0.04018 -0.04044 2.14572 A9 2.03025 0.00710 0.00000 0.03082 0.03061 2.06086 A10 1.98360 0.00997 0.00000 0.03781 0.03868 2.02228 A11 2.24767 -0.00984 0.00000 -0.05441 -0.05585 2.19182 A12 2.04175 -0.00022 0.00000 0.01686 0.01732 2.05907 A13 1.99895 -0.00665 0.00000 -0.00806 -0.00908 1.98987 A14 2.08452 -0.00242 0.00000 -0.02226 -0.02122 2.06331 A15 1.76081 0.02000 0.00000 0.03116 0.02852 1.78933 A16 2.02158 -0.00149 0.00000 -0.01192 -0.01260 2.00898 A17 1.88132 -0.00400 0.00000 0.01447 0.01672 1.89804 A18 1.63686 0.00108 0.00000 0.02153 0.01977 1.65663 A19 1.50519 -0.00208 0.00000 -0.02788 -0.03214 1.47305 A20 1.47256 0.02026 0.00000 0.02406 0.02538 1.49794 A21 1.73802 0.00879 0.00000 -0.00656 -0.00397 1.73406 A22 1.88816 -0.01416 0.00000 -0.01832 -0.02339 1.86477 A23 2.01020 0.00085 0.00000 0.01096 0.01071 2.02090 A24 2.04136 -0.00562 0.00000 -0.00921 -0.00876 2.03260 A25 2.13540 -0.00111 0.00000 0.00070 0.00102 2.13642 A26 2.07238 -0.00384 0.00000 0.01669 0.01672 2.08910 A27 1.66673 0.00354 0.00000 0.00668 0.00652 1.67325 A28 1.65120 0.00980 0.00000 0.01852 0.01585 1.66705 A29 2.05530 -0.00034 0.00000 -0.01162 -0.01155 2.04376 A30 1.93810 -0.00607 0.00000 -0.02036 -0.01856 1.91954 A31 2.02993 0.00008 0.00000 0.00327 0.00261 2.03254 A32 1.48679 -0.00864 0.00000 -0.02448 -0.02824 1.45855 D1 0.11378 -0.00476 0.00000 -0.05391 -0.05345 0.06033 D2 -3.06536 0.00229 0.00000 -0.01249 -0.01224 -3.07761 D3 -2.39448 0.00323 0.00000 -0.09448 -0.09350 -2.48797 D4 0.70956 0.01028 0.00000 -0.05305 -0.05229 0.65727 D5 2.10703 -0.00605 0.00000 -0.06528 -0.06299 2.04405 D6 -1.07211 0.00100 0.00000 -0.02386 -0.02178 -1.09390 D7 -0.96733 -0.00015 0.00000 0.00260 0.00287 -0.96446 D8 1.03346 0.00329 0.00000 0.01731 0.01744 1.05090 D9 -3.00172 0.00010 0.00000 0.00565 0.00565 -2.99607 D10 1.05223 0.00151 0.00000 0.01242 0.01238 1.06461 D11 3.05303 0.00495 0.00000 0.02713 0.02696 3.07998 D12 -0.98215 0.00175 0.00000 0.01547 0.01516 -0.96699 D13 -3.06927 -0.00160 0.00000 -0.00071 -0.00124 -3.07051 D14 -1.06848 0.00184 0.00000 0.01399 0.01333 -1.05514 D15 1.17953 -0.00136 0.00000 0.00233 0.00154 1.18107 D16 -3.03905 -0.01101 0.00000 -0.03837 -0.03717 -3.07623 D17 0.26175 -0.01056 0.00000 -0.04321 -0.04098 0.22077 D18 0.06568 -0.00418 0.00000 0.00194 0.00331 0.06899 D19 -2.91671 -0.00373 0.00000 -0.00290 -0.00050 -2.91720 D20 2.51633 0.00416 0.00000 0.14647 0.14557 2.66190 D21 -1.25633 -0.01296 0.00000 0.07638 0.07871 -1.17762 D22 0.50126 -0.00020 0.00000 0.11425 0.11254 0.61380 D23 -0.46157 0.00388 0.00000 0.14018 0.14023 -0.32134 D24 2.04895 -0.01324 0.00000 0.07009 0.07338 2.12233 D25 -2.47664 -0.00047 0.00000 0.10796 0.10721 -2.36944 D26 1.87065 0.02261 0.00000 0.12827 0.12683 1.99748 D27 -1.90985 0.00349 0.00000 0.05857 0.06043 -1.84942 D28 -0.14549 -0.00189 0.00000 -0.14553 -0.14594 -0.29143 D29 2.05194 -0.00165 0.00000 -0.14648 -0.14671 1.90524 D30 -2.18873 0.00038 0.00000 -0.13946 -0.14058 -2.32930 D31 -2.24655 -0.00244 0.00000 -0.15749 -0.15735 -2.40390 D32 -0.04911 -0.00220 0.00000 -0.15845 -0.15812 -0.20723 D33 1.99340 -0.00017 0.00000 -0.15143 -0.15199 1.84141 D34 1.96544 -0.00026 0.00000 -0.15691 -0.15639 1.80905 D35 -2.12031 -0.00002 0.00000 -0.15786 -0.15716 -2.27747 D36 -0.07780 0.00201 0.00000 -0.15085 -0.15103 -0.22883 D37 -0.07154 0.00234 0.00000 -0.13652 -0.13199 -0.20354 D38 -0.64058 0.00345 0.00000 0.08790 0.08808 -0.55250 D39 -2.63611 0.00192 0.00000 0.07448 0.07486 -2.56125 D40 1.24450 0.00950 0.00000 0.10706 0.10490 1.34940 D41 -2.26266 -0.01094 0.00000 0.07250 0.07359 -2.18907 D42 2.02499 -0.01247 0.00000 0.05908 0.06037 2.08536 D43 -0.37758 -0.00489 0.00000 0.09166 0.09042 -0.28716 D44 1.35863 0.00262 0.00000 0.06399 0.06393 1.42256 D45 -0.63691 0.00109 0.00000 0.05057 0.05071 -0.58620 D46 -3.03948 0.00867 0.00000 0.08315 0.08075 -2.95872 D47 -2.10834 0.00065 0.00000 0.06237 0.06637 -2.04197 D48 1.76062 0.00824 0.00000 0.10108 0.10263 1.86324 Item Value Threshold Converged? Maximum Force 0.043977 0.000450 NO RMS Force 0.010069 0.000300 NO Maximum Displacement 0.338942 0.001800 NO RMS Displacement 0.073262 0.001200 NO Predicted change in Energy=-1.996602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915038 -0.400406 0.508711 2 1 0 -3.000278 -0.290717 0.426001 3 1 0 -1.629547 -1.428688 0.762419 4 6 0 -1.164658 0.728676 0.944251 5 1 0 -1.697809 1.640539 1.233898 6 6 0 0.200433 0.731479 1.015203 7 1 0 0.655567 1.638646 1.425860 8 6 0 1.080954 -0.270784 0.432716 9 1 0 2.078163 0.107278 0.173531 10 1 0 1.061790 -1.289552 0.853833 11 6 0 -1.151243 -0.349377 -1.186513 12 1 0 -1.836109 -1.173448 -1.432095 13 1 0 -1.475556 0.647489 -1.497641 14 6 0 0.250122 -0.697917 -1.027494 15 1 0 0.967639 -0.216108 -1.710428 16 1 0 0.355096 -1.792472 -0.893427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093900 0.000000 3 H 1.096921 1.813025 0.000000 4 C 1.423935 2.162693 2.214362 0.000000 5 H 2.176819 2.465537 3.105979 1.095281 0.000000 6 C 2.452125 3.411245 2.842366 1.366937 2.116021 7 H 3.406891 4.252923 3.882066 2.091223 2.361192 8 C 2.999758 4.081286 2.965849 2.510650 3.466493 9 H 4.039275 5.100265 4.056241 3.390580 4.211084 10 H 3.125891 4.204890 2.696480 3.006408 4.042928 11 C 1.860046 2.454093 2.278601 2.387997 3.180706 12 H 2.090587 2.363689 2.218943 3.117040 3.878811 13 H 2.305792 2.627814 3.072800 2.462942 2.914935 14 C 2.671397 3.583791 2.696474 2.815057 3.791663 15 H 3.642578 4.507135 3.785591 3.533643 4.384155 16 H 3.009543 3.905725 2.610167 3.470288 4.530507 6 7 8 9 10 6 C 0.000000 7 H 1.094869 0.000000 8 C 1.455726 2.193903 0.000000 9 H 2.150327 2.436636 1.097512 0.000000 10 H 2.202848 3.011075 1.102540 1.856599 0.000000 11 C 2.800505 3.747171 2.758765 3.533739 3.153483 12 H 3.710192 4.720618 3.577930 4.420387 3.692799 13 H 3.021652 3.751124 3.332454 3.964034 3.964806 14 C 2.493642 3.412163 1.733476 2.330779 2.132657 15 H 2.985899 3.657021 2.146835 2.210688 2.781472 16 H 3.168141 4.152342 2.145008 2.777842 1.950708 11 12 13 14 15 11 C 0.000000 12 H 1.099293 0.000000 13 H 1.093491 1.857447 0.000000 14 C 1.452788 2.177658 2.238107 0.000000 15 H 2.186758 2.975731 2.600055 1.101531 0.000000 16 H 2.106533 2.339815 3.109626 1.107721 1.878198 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 1.460275 -0.140758 0.532108 2 1 0 2.547006 -0.094908 0.415779 3 1 0 1.144365 0.196160 1.527057 4 6 0 0.756619 -1.144962 -0.191794 5 1 0 1.325574 -1.865959 -0.788529 6 6 0 -0.606126 -1.251444 -0.181530 7 1 0 -1.022762 -2.104274 -0.727272 8 6 0 -1.530423 -0.247294 0.324926 9 1 0 -2.518549 -0.268750 -0.152231 10 1 0 -1.538637 -0.045786 1.408864 11 6 0 0.669017 1.227598 -0.448342 12 1 0 1.320950 1.904466 0.121989 13 1 0 1.021640 0.957206 -1.447476 14 6 0 -0.740416 1.237117 -0.096205 15 1 0 -1.452958 1.523896 -0.885770 16 1 0 -0.880303 1.716412 0.892609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7085231 4.2295659 2.6313813 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4815129309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.007596 0.000797 -0.025064 Ang= 3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.813030098785E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027558421 -0.000700948 -0.066678944 2 1 -0.005791121 0.002814350 -0.001937012 3 1 0.003545369 -0.002311618 0.013488367 4 6 0.035936998 0.006047135 0.038350250 5 1 -0.004414676 0.002691564 0.002260055 6 6 -0.019001029 0.009262387 0.005428926 7 1 0.007027570 0.003716780 0.000397008 8 6 -0.063710448 -0.008108530 -0.048276661 9 1 0.006121761 -0.000329928 0.001165632 10 1 0.008236112 0.000842848 0.018965755 11 6 -0.046952219 -0.010348331 0.065663097 12 1 0.002893930 -0.005241847 -0.027119627 13 1 0.006215298 0.003267037 -0.011961456 14 6 0.045260127 0.010316928 0.043563372 15 1 -0.004001438 -0.003333630 -0.016375549 16 1 0.001075345 -0.008584199 -0.016933212 ------------------------------------------------------------------- Cartesian Forces: Max 0.066678944 RMS 0.024169741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031473887 RMS 0.008941985 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01860 -0.01455 -0.00279 0.00449 0.00981 Eigenvalues --- 0.01196 0.01649 0.01824 0.02577 0.02622 Eigenvalues --- 0.03047 0.03581 0.03711 0.04220 0.04350 Eigenvalues --- 0.04692 0.04861 0.05134 0.05330 0.05857 Eigenvalues --- 0.06770 0.07193 0.07889 0.09720 0.12025 Eigenvalues --- 0.12783 0.13256 0.16570 0.31429 0.36500 Eigenvalues --- 0.36815 0.37058 0.37165 0.37730 0.38302 Eigenvalues --- 0.38751 0.39884 0.40144 0.46984 0.49735 Eigenvalues --- 0.55989 0.619681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D4 D44 D46 A20 1 0.63123 -0.19547 -0.19233 -0.18459 -0.17973 D45 D3 D34 D35 D31 1 -0.15504 -0.15449 0.15311 0.14868 0.14747 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00427 0.00427 -0.03627 -0.01455 2 R2 -0.00374 0.00374 -0.02694 -0.01860 3 R3 0.04259 -0.04259 -0.00961 -0.00279 4 R4 -0.18655 0.18655 0.00606 0.00449 5 R5 -0.00635 0.00635 -0.00103 0.00981 6 R6 -0.02630 0.02630 -0.00287 0.01196 7 R7 -0.00642 0.00642 0.00271 0.01649 8 R8 0.04968 -0.04968 0.00077 0.01824 9 R9 -0.00361 0.00361 0.00302 0.02577 10 R10 -0.00127 0.00127 0.00288 0.02622 11 R11 -0.19770 0.19770 -0.00271 0.03047 12 R12 0.12133 -0.12133 0.00149 0.03581 13 R13 -0.00350 0.00350 0.00122 0.03711 14 R14 -0.00456 0.00456 -0.00248 0.04220 15 R15 0.04899 -0.04899 0.00428 0.04350 16 R16 -0.00309 0.00309 0.00051 0.04692 17 R17 -0.00104 0.00104 0.00134 0.04861 18 A1 -0.01413 0.01413 -0.00480 0.05134 19 A2 -0.02553 0.02553 -0.00060 0.05330 20 A3 0.00998 -0.00998 0.00247 0.05857 21 A4 -0.02611 0.02611 0.00354 0.06770 22 A5 0.03253 -0.03253 0.00088 0.07193 23 A6 0.07241 -0.07241 -0.00139 0.07889 24 A7 -0.00102 0.00102 -0.00723 0.09720 25 A8 -0.01216 0.01216 -0.00299 0.12025 26 A9 0.01318 -0.01318 0.00235 0.12783 27 A10 0.00772 -0.00772 0.00653 0.13256 28 A11 -0.00509 0.00509 0.01131 0.16570 29 A12 -0.00437 0.00437 -0.00181 0.31429 30 A13 -0.03423 0.03423 0.00730 0.36500 31 A14 -0.05349 0.05349 0.00201 0.36815 32 A15 0.08668 -0.08668 0.00252 0.37058 33 A16 -0.00750 0.00750 0.00002 0.37165 34 A17 -0.03639 0.03639 0.00117 0.37730 35 A18 0.08791 -0.08791 0.00452 0.38302 36 A19 -0.06692 0.06692 0.00295 0.38751 37 A20 0.05820 -0.05820 0.00078 0.39884 38 A21 0.04496 -0.04496 0.00128 0.40144 39 A22 0.00814 -0.00814 -0.00089 0.46984 40 A23 -0.00485 0.00485 0.01227 0.49735 41 A24 -0.02319 0.02319 0.01052 0.55989 42 A25 -0.02127 0.02127 -0.00628 0.61968 43 A26 -0.00726 0.00726 0.000001000.00000 44 A27 0.07144 -0.07144 0.000001000.00000 45 A28 0.08772 -0.08772 0.000001000.00000 46 A29 -0.03762 0.03762 0.000001000.00000 47 A30 -0.04702 0.04702 0.000001000.00000 48 A31 -0.02960 0.02960 0.000001000.00000 49 A32 -0.06589 0.06589 0.000001000.00000 50 D1 0.04435 -0.04435 0.000001000.00000 51 D2 0.04308 -0.04308 0.000001000.00000 52 D3 0.17386 -0.17386 0.000001000.00000 53 D4 0.17260 -0.17260 0.000001000.00000 54 D5 0.09190 -0.09190 0.000001000.00000 55 D6 0.09064 -0.09064 0.000001000.00000 56 D7 0.00240 -0.00240 0.000001000.00000 57 D8 0.00598 -0.00598 0.000001000.00000 58 D9 0.00856 -0.00856 0.000001000.00000 59 D10 0.00496 -0.00496 0.000001000.00000 60 D11 0.00854 -0.00854 0.000001000.00000 61 D12 0.01112 -0.01112 0.000001000.00000 62 D13 -0.00403 0.00403 0.000001000.00000 63 D14 -0.00045 0.00045 0.000001000.00000 64 D15 0.00213 -0.00213 0.000001000.00000 65 D16 -0.01732 0.01732 0.000001000.00000 66 D17 -0.00356 0.00356 0.000001000.00000 67 D18 -0.01855 0.01855 0.000001000.00000 68 D19 -0.00478 0.00478 0.000001000.00000 69 D20 -0.15451 0.15451 0.000001000.00000 70 D21 -0.28570 0.28570 0.000001000.00000 71 D22 -0.14798 0.14798 0.000001000.00000 72 D23 -0.14144 0.14144 0.000001000.00000 73 D24 -0.27264 0.27264 0.000001000.00000 74 D25 -0.13492 0.13492 0.000001000.00000 75 D26 0.04184 -0.04184 0.000001000.00000 76 D27 -0.10133 0.10133 0.000001000.00000 77 D28 0.17510 -0.17510 0.000001000.00000 78 D29 0.17893 -0.17893 0.000001000.00000 79 D30 0.17491 -0.17491 0.000001000.00000 80 D31 0.18552 -0.18552 0.000001000.00000 81 D32 0.18936 -0.18936 0.000001000.00000 82 D33 0.18533 -0.18533 0.000001000.00000 83 D34 0.16590 -0.16590 0.000001000.00000 84 D35 0.16974 -0.16974 0.000001000.00000 85 D36 0.16572 -0.16572 0.000001000.00000 86 D37 0.16652 -0.16652 0.000001000.00000 87 D38 -0.12333 0.12333 0.000001000.00000 88 D39 -0.18605 0.18605 0.000001000.00000 89 D40 -0.04868 0.04868 0.000001000.00000 90 D41 -0.18765 0.18765 0.000001000.00000 91 D42 -0.25037 0.25037 0.000001000.00000 92 D43 -0.11300 0.11300 0.000001000.00000 93 D44 -0.06971 0.06971 0.000001000.00000 94 D45 -0.13243 0.13243 0.000001000.00000 95 D46 0.00494 -0.00494 0.000001000.00000 96 D47 -0.11566 0.11566 0.000001000.00000 97 D48 0.02455 -0.02455 0.000001000.00000 RFO step: Lambda0=2.971708476D-02 Lambda=-4.03159144D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.08865558 RMS(Int)= 0.00875772 Iteration 2 RMS(Cart)= 0.00790191 RMS(Int)= 0.00249518 Iteration 3 RMS(Cart)= 0.00005597 RMS(Int)= 0.00249444 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00249444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06717 0.00617 0.00000 0.00986 0.00986 2.07703 R2 2.07288 0.00621 0.00000 0.01510 0.01510 2.08798 R3 2.69085 0.01885 0.00000 0.02160 0.02320 2.71404 R4 3.51498 -0.03124 0.00000 -0.15051 -0.15018 3.36480 R5 2.06978 0.00499 0.00000 0.00368 0.00368 2.07346 R6 2.58314 -0.03147 0.00000 -0.01688 -0.01513 2.56801 R7 2.06900 0.00615 0.00000 0.00385 0.00385 2.07285 R8 2.75092 0.00137 0.00000 0.00766 0.00777 2.75870 R9 2.07400 0.00517 0.00000 0.01291 0.01291 2.08691 R10 2.08350 0.00705 0.00000 0.01623 0.01486 2.09836 R11 3.27579 -0.02362 0.00000 -0.16498 -0.17052 3.10527 R12 3.68630 -0.00085 0.00000 -0.08972 -0.08532 3.60099 R13 2.07736 0.00819 0.00000 0.01576 0.01576 2.09312 R14 2.06640 0.00454 0.00000 0.01088 0.01088 2.07728 R15 2.74537 0.01083 0.00000 0.02280 0.02112 2.76649 R16 2.08159 0.00609 0.00000 0.01624 0.01624 2.09783 R17 2.09329 0.00378 0.00000 0.01370 0.01305 2.10634 A1 1.94947 0.00447 0.00000 0.02272 0.02306 1.97253 A2 2.05604 -0.00481 0.00000 -0.00089 -0.00070 2.05533 A3 1.91317 -0.00801 0.00000 -0.01505 -0.01517 1.89800 A4 2.13579 -0.00695 0.00000 -0.02701 -0.02825 2.10754 A5 1.70080 -0.00181 0.00000 -0.01370 -0.01578 1.68502 A6 1.61143 0.02108 0.00000 0.03244 0.03602 1.64745 A7 2.07661 0.00222 0.00000 0.01354 0.01338 2.08998 A8 2.14572 -0.00901 0.00000 -0.05038 -0.05111 2.09460 A9 2.06086 0.00678 0.00000 0.03668 0.03626 2.09712 A10 2.02228 0.00861 0.00000 0.04415 0.04538 2.06766 A11 2.19182 -0.00905 0.00000 -0.06412 -0.06637 2.12545 A12 2.05907 0.00031 0.00000 0.02066 0.02152 2.08059 A13 1.98987 -0.00720 0.00000 -0.00611 -0.00682 1.98305 A14 2.06331 -0.00276 0.00000 -0.01701 -0.01387 2.04944 A15 1.78933 0.01971 0.00000 0.01869 0.01543 1.80476 A16 2.00898 -0.00211 0.00000 -0.01585 -0.01613 1.99285 A17 1.89804 -0.00321 0.00000 0.03344 0.03634 1.93438 A18 1.65663 0.00126 0.00000 0.00413 -0.00051 1.65612 A19 1.47305 -0.00235 0.00000 -0.03103 -0.03886 1.43419 A20 1.49794 0.01873 0.00000 0.05518 0.05690 1.55484 A21 1.73406 0.00858 0.00000 0.00126 0.00509 1.73914 A22 1.86477 -0.01030 0.00000 -0.00717 -0.01419 1.85058 A23 2.02090 0.00051 0.00000 0.01201 0.01086 2.03176 A24 2.03260 -0.00473 0.00000 -0.01583 -0.01504 2.01756 A25 2.13642 -0.00269 0.00000 -0.01527 -0.01525 2.12117 A26 2.08910 -0.00500 0.00000 0.00083 -0.00174 2.08736 A27 1.67325 0.00661 0.00000 0.01710 0.01855 1.69180 A28 1.66705 0.00941 0.00000 0.00278 -0.00187 1.66518 A29 2.04376 -0.00171 0.00000 -0.01239 -0.01223 2.03153 A30 1.91954 -0.00541 0.00000 -0.00643 -0.00221 1.91733 A31 2.03254 -0.00081 0.00000 0.00429 0.00385 2.03639 A32 1.45855 -0.00780 0.00000 -0.02827 -0.03645 1.42210 D1 0.06033 -0.00573 0.00000 -0.08091 -0.08074 -0.02041 D2 -3.07761 0.00136 0.00000 -0.02562 -0.02603 -3.10364 D3 -2.48797 0.00662 0.00000 -0.07887 -0.07769 -2.56567 D4 0.65727 0.01371 0.00000 -0.02357 -0.02299 0.63428 D5 2.04405 -0.00387 0.00000 -0.07941 -0.07700 1.96704 D6 -1.09390 0.00323 0.00000 -0.02412 -0.02230 -1.11619 D7 -0.96446 -0.00001 0.00000 -0.00665 -0.00644 -0.97091 D8 1.05090 0.00325 0.00000 0.01367 0.01410 1.06501 D9 -2.99607 0.00000 0.00000 -0.00623 -0.00681 -3.00288 D10 1.06461 0.00154 0.00000 0.00738 0.00716 1.07178 D11 3.07998 0.00480 0.00000 0.02771 0.02771 3.10770 D12 -0.96699 0.00154 0.00000 0.00780 0.00680 -0.96019 D13 -3.07051 -0.00193 0.00000 -0.01600 -0.01736 -3.08787 D14 -1.05514 0.00133 0.00000 0.00432 0.00319 -1.05195 D15 1.18107 -0.00192 0.00000 -0.01559 -0.01772 1.16335 D16 -3.07623 -0.01029 0.00000 -0.04752 -0.04649 -3.12271 D17 0.22077 -0.00945 0.00000 -0.05561 -0.05314 0.16763 D18 0.06899 -0.00325 0.00000 0.00735 0.00849 0.07748 D19 -2.91720 -0.00241 0.00000 -0.00074 0.00184 -2.91537 D20 2.66190 0.00355 0.00000 0.17877 0.17694 2.83884 D21 -1.17762 -0.01366 0.00000 0.12001 0.12329 -1.05433 D22 0.61380 -0.00131 0.00000 0.13020 0.12690 0.74070 D23 -0.32134 0.00377 0.00000 0.16885 0.16840 -0.15293 D24 2.12233 -0.01345 0.00000 0.11009 0.11475 2.23708 D25 -2.36944 -0.00109 0.00000 0.12029 0.11836 -2.25107 D26 1.99748 0.02199 0.00000 0.14270 0.13842 2.13590 D27 -1.84942 0.00263 0.00000 0.08706 0.08807 -1.76135 D28 -0.29143 -0.00205 0.00000 -0.20575 -0.20557 -0.49700 D29 1.90524 -0.00177 0.00000 -0.20775 -0.20760 1.69764 D30 -2.32930 0.00004 0.00000 -0.20015 -0.20092 -2.53022 D31 -2.40390 -0.00270 0.00000 -0.22410 -0.22414 -2.62804 D32 -0.20723 -0.00242 0.00000 -0.22610 -0.22616 -0.43340 D33 1.84141 -0.00061 0.00000 -0.21850 -0.21948 1.62193 D34 1.80905 -0.00003 0.00000 -0.21804 -0.21674 1.59231 D35 -2.27747 0.00025 0.00000 -0.22004 -0.21877 -2.49624 D36 -0.22883 0.00206 0.00000 -0.21244 -0.21209 -0.44092 D37 -0.20354 0.00325 0.00000 -0.18404 -0.17826 -0.38180 D38 -0.55250 0.00353 0.00000 0.14165 0.14206 -0.41044 D39 -2.56125 -0.00022 0.00000 0.12744 0.12784 -2.43341 D40 1.34940 0.00883 0.00000 0.14102 0.13705 1.48645 D41 -2.18907 -0.01139 0.00000 0.08631 0.08831 -2.10076 D42 2.08536 -0.01514 0.00000 0.07211 0.07409 2.15946 D43 -0.28716 -0.00609 0.00000 0.08569 0.08330 -0.20387 D44 1.42256 0.00485 0.00000 0.12826 0.12850 1.55106 D45 -0.58620 0.00111 0.00000 0.11406 0.11428 -0.47192 D46 -2.95872 0.01016 0.00000 0.12764 0.12349 -2.83524 D47 -2.04197 0.00225 0.00000 0.12278 0.12804 -1.91392 D48 1.86324 0.01165 0.00000 0.14432 0.14509 2.00834 Item Value Threshold Converged? Maximum Force 0.031474 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.427155 0.001800 NO RMS Displacement 0.092264 0.001200 NO Predicted change in Energy=-2.078964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851844 -0.403573 0.502007 2 1 0 -2.947626 -0.348109 0.436888 3 1 0 -1.485229 -1.411827 0.766284 4 6 0 -1.147069 0.770792 0.934279 5 1 0 -1.705562 1.686171 1.166814 6 6 0 0.210760 0.767068 0.988907 7 1 0 0.722415 1.671642 1.339849 8 6 0 0.999811 -0.325207 0.427248 9 1 0 2.061824 -0.067567 0.268107 10 1 0 0.835749 -1.341395 0.843711 11 6 0 -1.178117 -0.368114 -1.145805 12 1 0 -1.806715 -1.243211 -1.402547 13 1 0 -1.548215 0.613205 -1.475028 14 6 0 0.253672 -0.637904 -1.003044 15 1 0 0.934959 -0.039300 -1.643275 16 1 0 0.430711 -1.738036 -0.975569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099115 0.000000 3 H 1.104909 1.838097 0.000000 4 C 1.436210 2.177462 2.215040 0.000000 5 H 2.197816 2.492751 3.131544 1.097226 0.000000 6 C 2.421117 3.394664 2.770113 1.358933 2.132766 7 H 3.411056 4.285316 3.835421 2.114471 2.434178 8 C 2.853711 3.947515 2.733334 2.463207 3.451325 9 H 3.935023 5.020137 3.825807 3.382843 4.251643 10 H 2.866954 3.932689 2.323337 2.898466 3.965956 11 C 1.780576 2.374127 2.199940 2.371670 3.137912 12 H 2.081912 2.342309 2.199002 3.154695 3.897837 13 H 2.243813 2.556932 3.021292 2.447552 2.855756 14 C 2.598708 3.522171 2.598702 2.774836 3.734729 15 H 3.535704 4.415531 3.680641 3.410993 4.224477 16 H 3.028875 3.916643 2.609845 3.525780 4.569317 6 7 8 9 10 6 C 0.000000 7 H 1.096907 0.000000 8 C 1.459839 2.212961 0.000000 9 H 2.154671 2.442846 1.104344 0.000000 10 H 2.203930 3.055714 1.110403 1.859359 0.000000 11 C 2.788299 3.735117 2.686952 3.547773 2.993510 12 H 3.718936 4.734301 3.473827 4.374793 3.469572 13 H 3.031278 3.768234 3.315375 4.066245 3.857499 14 C 2.437961 3.323081 1.643240 2.282656 2.060149 15 H 2.846591 3.445508 2.091176 2.219009 2.808984 16 H 3.191096 4.131847 2.070714 2.645321 1.905560 11 12 13 14 15 11 C 0.000000 12 H 1.107631 0.000000 13 H 1.099249 1.875729 0.000000 14 C 1.463963 2.184306 2.243845 0.000000 15 H 2.195606 3.004019 2.572980 1.110124 0.000000 16 H 2.119905 2.330930 3.113510 1.114625 1.893621 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 1.386919 -0.157639 0.548498 2 1 0 2.484375 -0.131187 0.494236 3 1 0 0.993714 0.194926 1.519019 4 6 0 0.705024 -1.182307 -0.191621 5 1 0 1.282169 -1.890694 -0.799072 6 6 0 -0.653054 -1.230473 -0.192682 7 1 0 -1.147301 -2.034427 -0.751772 8 6 0 -1.461065 -0.151579 0.367885 9 1 0 -2.514839 -0.170702 0.038082 10 1 0 -1.325704 0.082190 1.444929 11 6 0 0.733129 1.176957 -0.432249 12 1 0 1.343893 1.887060 0.158995 13 1 0 1.129927 0.893176 -1.417321 14 6 0 -0.706144 1.206767 -0.166185 15 1 0 -1.365802 1.392077 -1.039619 16 1 0 -0.909285 1.807219 0.750646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7968135 4.4102551 2.7537134 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6397043005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.011102 0.003518 0.016971 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.624685404011E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0029 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 0.023853462 -0.000621787 -0.070757484 2 1 -0.002995303 0.001372674 0.001684390 3 1 -0.001516153 0.000328158 0.017139479 4 6 0.023221670 0.008954263 0.035111309 5 1 -0.002760167 -0.000407251 0.003109071 6 6 -0.012729285 0.012392898 0.010272831 7 1 0.004667392 0.000330770 0.000085726 8 6 -0.047954797 -0.003444520 -0.036969440 9 1 0.002906503 -0.002013474 0.000912196 10 1 0.009217584 0.002270088 0.024189992 11 6 -0.046529595 -0.012712868 0.069871847 12 1 0.005132765 -0.000637643 -0.026805097 13 1 0.006937010 0.000126312 -0.014481195 14 6 0.045296349 0.005058017 0.027418607 15 1 -0.006940674 -0.005469360 -0.017728277 16 1 0.000193239 -0.005526279 -0.023053955 ------------------------------------------------------------------- Cartesian Forces: Max 0.070757484 RMS 0.022620431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026035018 RMS 0.007961752 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02179 -0.01422 0.00139 0.00554 0.00997 Eigenvalues --- 0.01394 0.01663 0.01842 0.02590 0.02675 Eigenvalues --- 0.03044 0.03564 0.03722 0.04229 0.04318 Eigenvalues --- 0.04687 0.04856 0.05164 0.05334 0.05908 Eigenvalues --- 0.06839 0.07209 0.07942 0.09577 0.11927 Eigenvalues --- 0.12733 0.13156 0.16458 0.31057 0.36444 Eigenvalues --- 0.36506 0.37059 0.37163 0.37701 0.38280 Eigenvalues --- 0.38677 0.39840 0.40139 0.46803 0.49592 Eigenvalues --- 0.55828 0.619601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D24 D42 R11 R4 1 0.29328 0.27668 0.26678 0.26228 0.24301 D39 D41 D4 D3 D32 1 0.18984 0.18911 -0.17982 -0.17470 -0.16721 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00243 0.00243 -0.04428 -0.02179 2 R2 -0.00077 0.00077 -0.02053 -0.01422 3 R3 0.05211 -0.05211 -0.00782 0.00139 4 R4 -0.24301 0.24301 0.00862 0.00554 5 R5 -0.00592 0.00592 -0.00163 0.00997 6 R6 -0.03231 0.03231 0.00514 0.01394 7 R7 -0.00602 0.00602 0.00095 0.01663 8 R8 0.06033 -0.06033 0.00073 0.01842 9 R9 -0.00090 0.00090 0.00076 0.02590 10 R10 0.00289 -0.00289 0.00309 0.02675 11 R11 -0.26228 0.26228 -0.00184 0.03044 12 R12 0.10581 -0.10581 0.00114 0.03564 13 R13 -0.00021 0.00021 0.00073 0.03722 14 R14 -0.00266 0.00266 -0.00179 0.04229 15 R15 0.05810 -0.05810 -0.00381 0.04318 16 R16 0.00051 -0.00051 -0.00055 0.04687 17 R17 0.00544 -0.00544 0.00098 0.04856 18 A1 -0.01531 0.01531 0.00291 0.05164 19 A2 -0.02908 0.02908 0.00013 0.05334 20 A3 0.00988 -0.00988 0.00068 0.05908 21 A4 -0.03293 0.03293 0.00047 0.06839 22 A5 0.03786 -0.03786 -0.00038 0.07209 23 A6 0.08566 -0.08566 0.00180 0.07942 24 A7 -0.00015 0.00015 -0.00712 0.09577 25 A8 -0.02125 0.02125 -0.00347 0.11927 26 A9 0.02111 -0.02111 0.00076 0.12733 27 A10 0.01426 -0.01426 0.00625 0.13156 28 A11 -0.01240 0.01240 0.01066 0.16458 29 A12 -0.00413 0.00413 -0.00186 0.31057 30 A13 -0.04255 0.04255 0.00225 0.36444 31 A14 -0.07422 0.07422 0.00287 0.36506 32 A15 0.10783 -0.10783 0.00112 0.37059 33 A16 -0.01332 0.01332 0.00000 0.37163 34 A17 -0.04178 0.04178 0.00092 0.37701 35 A18 0.11008 -0.11008 0.00150 0.38280 36 A19 -0.07162 0.07162 -0.00050 0.38677 37 A20 0.07114 -0.07114 0.00040 0.39840 38 A21 0.04968 -0.04968 -0.00021 0.40139 39 A22 0.00985 -0.00985 0.00131 0.46803 40 A23 -0.00825 0.00825 0.01060 0.49592 41 A24 -0.03111 0.03111 0.00762 0.55828 42 A25 -0.02420 0.02420 -0.00173 0.61960 43 A26 -0.00030 0.00030 0.000001000.00000 44 A27 0.08452 -0.08452 0.000001000.00000 45 A28 0.10332 -0.10332 0.000001000.00000 46 A29 -0.04794 0.04794 0.000001000.00000 47 A30 -0.05868 0.05868 0.000001000.00000 48 A31 -0.03716 0.03716 0.000001000.00000 49 A32 -0.06617 0.06617 0.000001000.00000 50 D1 0.02861 -0.02861 0.000001000.00000 51 D2 0.03373 -0.03373 0.000001000.00000 52 D3 0.17470 -0.17470 0.000001000.00000 53 D4 0.17982 -0.17982 0.000001000.00000 54 D5 0.08321 -0.08321 0.000001000.00000 55 D6 0.08833 -0.08833 0.000001000.00000 56 D7 0.00619 -0.00619 0.000001000.00000 57 D8 0.01411 -0.01411 0.000001000.00000 58 D9 0.01530 -0.01530 0.000001000.00000 59 D10 0.00900 -0.00900 0.000001000.00000 60 D11 0.01692 -0.01692 0.000001000.00000 61 D12 0.01812 -0.01812 0.000001000.00000 62 D13 -0.00286 0.00286 0.000001000.00000 63 D14 0.00506 -0.00506 0.000001000.00000 64 D15 0.00625 -0.00625 0.000001000.00000 65 D16 -0.03119 0.03119 0.000001000.00000 66 D17 -0.01321 0.01321 0.000001000.00000 67 D18 -0.02532 0.02532 0.000001000.00000 68 D19 -0.00734 0.00734 0.000001000.00000 69 D20 -0.13040 0.13040 0.000001000.00000 70 D21 -0.29328 0.29328 0.000001000.00000 71 D22 -0.12666 0.12666 0.000001000.00000 72 D23 -0.11380 0.11380 0.000001000.00000 73 D24 -0.27668 0.27668 0.000001000.00000 74 D25 -0.11006 0.11006 0.000001000.00000 75 D26 0.08595 -0.08595 0.000001000.00000 76 D27 -0.09016 0.09016 0.000001000.00000 77 D28 0.15434 -0.15434 0.000001000.00000 78 D29 0.15942 -0.15942 0.000001000.00000 79 D30 0.15525 -0.15525 0.000001000.00000 80 D31 0.16214 -0.16214 0.000001000.00000 81 D32 0.16721 -0.16721 0.000001000.00000 82 D33 0.16304 -0.16304 0.000001000.00000 83 D34 0.13695 -0.13695 0.000001000.00000 84 D35 0.14202 -0.14202 0.000001000.00000 85 D36 0.13785 -0.13785 0.000001000.00000 86 D37 0.16277 -0.16277 0.000001000.00000 87 D38 -0.11216 0.11216 0.000001000.00000 88 D39 -0.18984 0.18984 0.000001000.00000 89 D40 -0.02192 0.02192 0.000001000.00000 90 D41 -0.18911 0.18911 0.000001000.00000 91 D42 -0.26678 0.26678 0.000001000.00000 92 D43 -0.09886 0.09886 0.000001000.00000 93 D44 -0.05344 0.05344 0.000001000.00000 94 D45 -0.13111 0.13111 0.000001000.00000 95 D46 0.03681 -0.03681 0.000001000.00000 96 D47 -0.11302 0.11302 0.000001000.00000 97 D48 0.06079 -0.06079 0.000001000.00000 RFO step: Lambda0=3.470393253D-02 Lambda=-3.14038972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.08180402 RMS(Int)= 0.00670457 Iteration 2 RMS(Cart)= 0.00640772 RMS(Int)= 0.00244704 Iteration 3 RMS(Cart)= 0.00002893 RMS(Int)= 0.00244689 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00244689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07703 0.00296 0.00000 0.00927 0.00927 2.08630 R2 2.08798 0.00330 0.00000 0.01409 0.01409 2.10207 R3 2.71404 0.01786 0.00000 0.01908 0.02048 2.73452 R4 3.36480 -0.02604 0.00000 -0.18803 -0.18577 3.17903 R5 2.07346 0.00172 0.00000 0.00060 0.00060 2.07405 R6 2.56801 -0.02035 0.00000 -0.00116 0.00075 2.56876 R7 2.07285 0.00248 0.00000 0.00317 0.00317 2.07603 R8 2.75870 0.00840 0.00000 -0.01241 -0.01223 2.74646 R9 2.08691 0.00219 0.00000 0.00375 0.00375 2.09065 R10 2.09836 0.00366 0.00000 0.00163 0.00141 2.09977 R11 3.10527 -0.01032 0.00000 0.12947 0.12270 3.22798 R12 3.60099 0.00834 0.00000 -0.00322 -0.00036 3.60063 R13 2.09312 0.00380 0.00000 0.01347 0.01347 2.10659 R14 2.07728 0.00211 0.00000 0.01143 0.01143 2.08871 R15 2.76649 0.01316 0.00000 0.00439 0.00245 2.76894 R16 2.09783 0.00302 0.00000 0.00249 0.00249 2.10032 R17 2.10634 0.00017 0.00000 -0.00339 -0.00290 2.10344 A1 1.97253 0.00231 0.00000 0.00804 0.00772 1.98026 A2 2.05533 -0.00521 0.00000 -0.00894 -0.00852 2.04682 A3 1.89800 -0.00516 0.00000 -0.01538 -0.01681 1.88119 A4 2.10754 -0.00740 0.00000 -0.03705 -0.04062 2.06693 A5 1.68502 0.00073 0.00000 0.02188 0.02243 1.70745 A6 1.64745 0.02135 0.00000 0.05557 0.05896 1.70641 A7 2.08998 0.00138 0.00000 0.00722 0.00797 2.09795 A8 2.09460 -0.00717 0.00000 -0.03192 -0.03481 2.05979 A9 2.09712 0.00545 0.00000 0.02196 0.02280 2.11992 A10 2.06766 0.00643 0.00000 0.02390 0.02565 2.09331 A11 2.12545 -0.00669 0.00000 -0.03380 -0.03763 2.08783 A12 2.08059 0.00006 0.00000 0.01068 0.01265 2.09323 A13 1.98305 -0.00644 0.00000 0.02102 0.02179 2.00484 A14 2.04944 -0.00247 0.00000 0.03634 0.03592 2.08535 A15 1.80476 0.01828 0.00000 -0.03586 -0.03576 1.76901 A16 1.99285 -0.00262 0.00000 -0.00634 -0.00709 1.98576 A17 1.93438 -0.00351 0.00000 0.03041 0.03058 1.96496 A18 1.65612 0.00104 0.00000 -0.06416 -0.06696 1.58916 A19 1.43419 -0.00163 0.00000 0.01769 0.01206 1.44625 A20 1.55484 0.01649 0.00000 0.07075 0.07132 1.62616 A21 1.73914 0.00819 0.00000 0.01254 0.01569 1.75483 A22 1.85058 -0.00497 0.00000 0.01833 0.01463 1.86521 A23 2.03176 -0.00036 0.00000 0.00472 0.00196 2.03371 A24 2.01756 -0.00376 0.00000 -0.01700 -0.01734 2.00022 A25 2.12117 -0.00502 0.00000 -0.03475 -0.03661 2.08456 A26 2.08736 -0.00777 0.00000 -0.03877 -0.04491 2.04245 A27 1.69180 0.00971 0.00000 -0.00833 -0.00446 1.68734 A28 1.66518 0.00844 0.00000 -0.04533 -0.04644 1.61874 A29 2.03153 -0.00253 0.00000 0.01810 0.01687 2.04840 A30 1.91733 -0.00357 0.00000 0.03380 0.03501 1.95234 A31 2.03639 -0.00167 0.00000 0.01951 0.01797 2.05436 A32 1.42210 -0.00615 0.00000 0.00378 -0.00448 1.41762 D1 -0.02041 -0.00700 0.00000 -0.10046 -0.10094 -0.12135 D2 -3.10364 -0.00049 0.00000 -0.04735 -0.04825 3.13129 D3 -2.56567 0.01101 0.00000 -0.03420 -0.03466 -2.60033 D4 0.63428 0.01751 0.00000 0.01891 0.01803 0.65231 D5 1.96704 -0.00169 0.00000 -0.08747 -0.08726 1.87978 D6 -1.11619 0.00482 0.00000 -0.03437 -0.03457 -1.15077 D7 -0.97091 -0.00015 0.00000 -0.01407 -0.01393 -0.98484 D8 1.06501 0.00304 0.00000 0.00446 0.00485 1.06986 D9 -3.00288 -0.00075 0.00000 -0.02069 -0.02237 -3.02525 D10 1.07178 0.00115 0.00000 -0.00026 -0.00091 1.07087 D11 3.10770 0.00434 0.00000 0.01827 0.01788 3.12558 D12 -0.96019 0.00055 0.00000 -0.00688 -0.00934 -0.96953 D13 -3.08787 -0.00238 0.00000 -0.02438 -0.02575 -3.11362 D14 -1.05195 0.00080 0.00000 -0.00585 -0.00696 -1.05891 D15 1.16335 -0.00299 0.00000 -0.03099 -0.03418 1.12916 D16 -3.12271 -0.00911 0.00000 -0.05210 -0.05287 3.10760 D17 0.16763 -0.00761 0.00000 -0.05924 -0.05930 0.10833 D18 0.07748 -0.00243 0.00000 0.00173 0.00105 0.07853 D19 -2.91537 -0.00094 0.00000 -0.00541 -0.00538 -2.92075 D20 2.83884 0.00172 0.00000 0.12324 0.12059 2.95944 D21 -1.05433 -0.01345 0.00000 0.18210 0.18417 -0.87016 D22 0.74070 -0.00239 0.00000 0.09831 0.09541 0.83611 D23 -0.15293 0.00270 0.00000 0.11499 0.11309 -0.03984 D24 2.23708 -0.01247 0.00000 0.17385 0.17666 2.41374 D25 -2.25107 -0.00141 0.00000 0.09006 0.08791 -2.16317 D26 2.13590 0.01895 0.00000 0.02910 0.02087 2.15676 D27 -1.76135 0.00211 0.00000 0.09979 0.09555 -1.66580 D28 -0.49700 -0.00105 0.00000 -0.19194 -0.19116 -0.68815 D29 1.69764 -0.00099 0.00000 -0.19702 -0.19721 1.50043 D30 -2.53022 0.00055 0.00000 -0.18699 -0.18761 -2.71783 D31 -2.62804 -0.00250 0.00000 -0.21130 -0.21101 -2.83905 D32 -0.43340 -0.00244 0.00000 -0.21637 -0.21707 -0.65047 D33 1.62193 -0.00090 0.00000 -0.20635 -0.20747 1.41446 D34 1.59231 0.00097 0.00000 -0.18277 -0.17941 1.41289 D35 -2.49624 0.00103 0.00000 -0.18784 -0.18547 -2.68171 D36 -0.44092 0.00257 0.00000 -0.17782 -0.17587 -0.61678 D37 -0.38180 0.00434 0.00000 -0.17111 -0.17455 -0.55635 D38 -0.41044 0.00362 0.00000 0.15032 0.15054 -0.25990 D39 -2.43341 -0.00149 0.00000 0.17842 0.17920 -2.25421 D40 1.48645 0.00744 0.00000 0.09424 0.09017 1.57662 D41 -2.10076 -0.01167 0.00000 0.06454 0.06621 -2.03455 D42 2.15946 -0.01678 0.00000 0.09264 0.09487 2.25432 D43 -0.20387 -0.00785 0.00000 0.00845 0.00583 -0.19803 D44 1.55106 0.00757 0.00000 0.16140 0.16122 1.71227 D45 -0.47192 0.00246 0.00000 0.18950 0.18987 -0.28204 D46 -2.83524 0.01138 0.00000 0.10531 0.10084 -2.73439 D47 -1.91392 0.00444 0.00000 0.15328 0.15691 -1.75702 D48 2.00834 0.01382 0.00000 0.06951 0.06805 2.07639 Item Value Threshold Converged? Maximum Force 0.026035 0.000450 NO RMS Force 0.007962 0.000300 NO Maximum Displacement 0.312283 0.001800 NO RMS Displacement 0.083571 0.001200 NO Predicted change in Energy=-9.945546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792816 -0.398715 0.475097 2 1 0 -2.895962 -0.378000 0.436366 3 1 0 -1.379090 -1.382586 0.788445 4 6 0 -1.122233 0.803832 0.920230 5 1 0 -1.695386 1.723586 1.093853 6 6 0 0.235473 0.790970 0.985375 7 1 0 0.778437 1.696671 1.288342 8 6 0 0.967829 -0.360384 0.485069 9 1 0 2.062256 -0.218069 0.408045 10 1 0 0.670496 -1.380722 0.809354 11 6 0 -1.223123 -0.404177 -1.107764 12 1 0 -1.798567 -1.320100 -1.377267 13 1 0 -1.627759 0.557856 -1.471689 14 6 0 0.228010 -0.594294 -1.036709 15 1 0 0.865120 0.120249 -1.601348 16 1 0 0.506842 -1.671482 -1.066574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104021 0.000000 3 H 1.112367 1.853120 0.000000 4 C 1.447046 2.185627 2.205395 0.000000 5 H 2.212806 2.508054 3.137137 1.097541 0.000000 6 C 2.406177 3.387298 2.714764 1.359329 2.147035 7 H 3.415164 4.304803 3.792973 2.131951 2.481602 8 C 2.760928 3.864138 2.577782 2.431692 3.436024 9 H 3.859884 4.960878 3.652898 3.383428 4.284884 10 H 2.672821 3.723466 2.049693 2.828153 3.913447 11 C 1.682268 2.276711 2.139444 2.362673 3.097987 12 H 2.068873 2.319718 2.206848 3.201095 3.921875 13 H 2.175372 2.474842 2.989207 2.457100 2.818778 14 C 2.531312 3.460626 2.556435 2.758174 3.689352 15 H 3.412560 4.306538 3.606398 3.282562 4.048579 16 H 3.047148 3.938401 2.661071 3.567696 4.587346 6 7 8 9 10 6 C 0.000000 7 H 1.098587 0.000000 8 C 1.453364 2.216437 0.000000 9 H 2.165319 2.467660 1.106326 0.000000 10 H 2.221818 3.116316 1.111151 1.857365 0.000000 11 C 2.817288 3.763127 2.709115 3.622986 2.866143 12 H 3.765105 4.779888 3.470201 4.394060 3.298676 13 H 3.092433 3.834638 3.377742 4.213273 3.774019 14 C 2.451089 3.310190 1.708172 2.365020 2.054802 15 H 2.745443 3.292860 2.143523 2.363314 2.846450 16 H 3.216800 4.118719 2.083046 2.589637 1.905369 11 12 13 14 15 11 C 0.000000 12 H 1.114757 0.000000 13 H 1.105295 1.888070 0.000000 14 C 1.465258 2.179401 2.227226 0.000000 15 H 2.208938 3.036453 2.534315 1.111440 0.000000 16 H 2.144887 2.352640 3.112970 1.113091 1.903850 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 1.251181 -0.436877 0.555369 2 1 0 2.329002 -0.675797 0.564256 3 1 0 0.881095 -0.024180 1.519774 4 6 0 0.382829 -1.318009 -0.195308 5 1 0 0.809521 -2.114263 -0.818613 6 6 0 -0.948741 -1.044926 -0.206413 7 1 0 -1.632627 -1.674308 -0.792135 8 6 0 -1.436480 0.177853 0.409373 9 1 0 -2.497375 0.412560 0.201113 10 1 0 -1.114529 0.436798 1.440853 11 6 0 1.038731 0.944149 -0.381464 12 1 0 1.748003 1.545475 0.233372 13 1 0 1.413065 0.585840 -1.357767 14 6 0 -0.366993 1.335747 -0.248908 15 1 0 -0.936484 1.520007 -1.185406 16 1 0 -0.522830 2.040243 0.598660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8169670 4.4700986 2.8038793 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0330334376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992503 0.006459 0.007601 0.121811 Ang= 14.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.582174950908E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016462096 -0.001668544 -0.062714875 2 1 -0.002094802 0.000756130 0.005182937 3 1 -0.006461205 0.001116776 0.018146223 4 6 0.020220630 0.010690882 0.029916446 5 1 -0.001781770 -0.001999793 0.003904788 6 6 -0.014700035 0.011546239 0.012276792 7 1 0.002921952 -0.001624317 0.000323047 8 6 -0.040574987 -0.004896643 -0.050348106 9 1 -0.001773909 -0.001671531 -0.002530201 10 1 0.008572653 0.002085541 0.028143015 11 6 -0.039108934 -0.011553748 0.062369060 12 1 0.004978429 0.002371360 -0.024562073 13 1 0.005874539 -0.001981248 -0.016361858 14 6 0.055732296 0.006604968 0.036847452 15 1 -0.007589080 -0.006991171 -0.015137753 16 1 -0.000677873 -0.002784900 -0.025454895 ------------------------------------------------------------------- Cartesian Forces: Max 0.062714875 RMS 0.022193500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020055870 RMS 0.007553764 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03244 -0.00580 0.00486 0.00962 0.01236 Eigenvalues --- 0.01452 0.01725 0.01888 0.02593 0.02738 Eigenvalues --- 0.03060 0.03572 0.03764 0.04283 0.04400 Eigenvalues --- 0.04716 0.04862 0.05157 0.05348 0.05922 Eigenvalues --- 0.06962 0.07215 0.08174 0.09758 0.11852 Eigenvalues --- 0.12666 0.13134 0.16540 0.30631 0.36083 Eigenvalues --- 0.36451 0.37060 0.37163 0.37678 0.38282 Eigenvalues --- 0.38650 0.39808 0.40145 0.46634 0.49420 Eigenvalues --- 0.55679 0.619261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D42 R11 D4 D3 1 0.62698 0.26283 0.24200 -0.22034 -0.20636 D41 D24 D21 A20 D43 1 0.20602 0.20472 0.19882 -0.17300 0.15935 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00031 -0.00769 -0.05337 -0.03244 2 R2 0.00370 -0.01704 -0.02322 -0.00580 3 R3 0.06692 -0.08360 0.01364 0.00486 4 R4 -0.33654 0.62698 -0.00155 0.00962 5 R5 -0.00603 0.00632 0.00120 0.01236 6 R6 -0.03841 0.02666 -0.00678 0.01452 7 R7 -0.00560 0.00342 -0.00630 0.01725 8 R8 0.06873 -0.06063 0.00745 0.01888 9 R9 0.00125 -0.00137 0.00238 0.02593 10 R10 0.00432 -0.00641 -0.00387 0.02738 11 R11 -0.29212 0.24200 -0.00264 0.03060 12 R12 0.10511 0.03069 0.00378 0.03572 13 R13 0.00438 -0.01984 0.00429 0.03764 14 R14 0.00050 -0.01109 -0.01099 0.04283 15 R15 0.06845 -0.06821 0.00292 0.04400 16 R16 0.00302 -0.00537 -0.00404 0.04716 17 R17 0.00793 -0.00843 0.00008 0.04862 18 A1 -0.02060 0.02397 0.00188 0.05157 19 A2 -0.04009 0.04598 -0.00014 0.05348 20 A3 0.01052 -0.00361 0.00116 0.05922 21 A4 -0.05113 0.08174 -0.00009 0.06962 22 A5 0.05101 -0.09335 -0.00408 0.07215 23 A6 0.11203 -0.13798 0.02000 0.08174 24 A7 -0.00169 -0.00472 -0.00267 0.09758 25 A8 -0.02859 0.03588 -0.00379 0.11852 26 A9 0.02828 -0.02958 0.00229 0.12666 27 A10 0.02196 -0.01702 0.00870 0.13134 28 A11 -0.02057 0.01944 0.01748 0.16540 29 A12 -0.00422 -0.00298 -0.00393 0.30631 30 A13 -0.04374 0.01630 -0.00179 0.36083 31 A14 -0.07254 0.05372 0.00327 0.36451 32 A15 0.11637 -0.03859 0.00037 0.37060 33 A16 -0.01373 0.00559 0.00078 0.37163 34 A17 -0.04274 -0.00961 0.00297 0.37678 35 A18 0.11788 -0.06176 -0.00362 0.38282 36 A19 -0.07597 0.05050 -0.00737 0.38650 37 A20 0.09960 -0.17300 0.00175 0.39808 38 A21 0.06101 -0.06686 -0.00105 0.40145 39 A22 0.01386 -0.02502 0.00277 0.46634 40 A23 -0.01822 0.02025 0.02269 0.49420 41 A24 -0.04805 0.08212 0.01217 0.55679 42 A25 -0.03538 0.05070 0.00010 0.61926 43 A26 0.00024 -0.02407 0.000001000.00000 44 A27 0.09458 -0.04801 0.000001000.00000 45 A28 0.10952 -0.04656 0.000001000.00000 46 A29 -0.04872 0.03596 0.000001000.00000 47 A30 -0.05966 0.03916 0.000001000.00000 48 A31 -0.03084 0.00431 0.000001000.00000 49 A32 -0.06721 0.03615 0.000001000.00000 50 D1 0.00290 0.03541 0.000001000.00000 51 D2 0.02111 0.02143 0.000001000.00000 52 D3 0.18229 -0.20636 0.000001000.00000 53 D4 0.20050 -0.22034 0.000001000.00000 54 D5 0.07048 -0.03802 0.000001000.00000 55 D6 0.08869 -0.05200 0.000001000.00000 56 D7 0.00823 0.02416 0.000001000.00000 57 D8 0.02311 -0.00713 0.000001000.00000 58 D9 0.01984 0.00563 0.000001000.00000 59 D10 0.01119 0.00872 0.000001000.00000 60 D11 0.02607 -0.02257 0.000001000.00000 61 D12 0.02280 -0.00981 0.000001000.00000 62 D13 -0.00294 0.03832 0.000001000.00000 63 D14 0.01193 0.00703 0.000001000.00000 64 D15 0.00866 0.01979 0.000001000.00000 65 D16 -0.05295 0.04699 0.000001000.00000 66 D17 -0.02984 0.05173 0.000001000.00000 67 D18 -0.03243 0.03109 0.000001000.00000 68 D19 -0.00932 0.03583 0.000001000.00000 69 D20 -0.10068 0.08875 0.000001000.00000 70 D21 -0.29218 0.19882 0.000001000.00000 71 D22 -0.10352 0.11775 0.000001000.00000 72 D23 -0.07973 0.09465 0.000001000.00000 73 D24 -0.27123 0.20472 0.000001000.00000 74 D25 -0.08257 0.12366 0.000001000.00000 75 D26 0.13577 -0.06529 0.000001000.00000 76 D27 -0.06452 0.04734 0.000001000.00000 77 D28 0.12188 -0.05029 0.000001000.00000 78 D29 0.12906 -0.05223 0.000001000.00000 79 D30 0.12631 -0.06090 0.000001000.00000 80 D31 0.12301 -0.04063 0.000001000.00000 81 D32 0.13020 -0.04257 0.000001000.00000 82 D33 0.12745 -0.05124 0.000001000.00000 83 D34 0.09209 -0.01540 0.000001000.00000 84 D35 0.09928 -0.01734 0.000001000.00000 85 D36 0.09653 -0.02601 0.000001000.00000 86 D37 0.15134 -0.05883 0.000001000.00000 87 D38 -0.08674 0.02323 0.000001000.00000 88 D39 -0.17856 0.08004 0.000001000.00000 89 D40 0.01247 -0.02345 0.000001000.00000 90 D41 -0.19137 0.20602 0.000001000.00000 91 D42 -0.28319 0.26283 0.000001000.00000 92 D43 -0.09217 0.15935 0.000001000.00000 93 D44 -0.01840 -0.05217 0.000001000.00000 94 D45 -0.11022 0.00465 0.000001000.00000 95 D46 0.08080 -0.09884 0.000001000.00000 96 D47 -0.09323 0.04593 0.000001000.00000 97 D48 0.10626 -0.07164 0.000001000.00000 RFO step: Lambda0=3.955918298D-02 Lambda=-3.55317408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.04196651 RMS(Int)= 0.00407377 Iteration 2 RMS(Cart)= 0.00558328 RMS(Int)= 0.00051736 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00051731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08630 0.00193 0.00000 -0.00150 -0.00150 2.08480 R2 2.10207 0.00172 0.00000 -0.00467 -0.00467 2.09740 R3 2.73452 0.01660 0.00000 -0.01349 -0.01339 2.72113 R4 3.17903 -0.01526 0.00000 0.23935 0.23876 3.41778 R5 2.07405 -0.00013 0.00000 0.00137 0.00137 2.07542 R6 2.56876 -0.01704 0.00000 -0.00410 -0.00375 2.56501 R7 2.07603 0.00019 0.00000 -0.00035 -0.00035 2.07568 R8 2.74646 0.01182 0.00000 -0.00157 -0.00129 2.74517 R9 2.09065 -0.00179 0.00000 0.00099 0.00099 2.09165 R10 2.09977 0.00084 0.00000 0.00028 0.00037 2.10014 R11 3.22798 -0.02006 0.00000 -0.04730 -0.04747 3.18051 R12 3.60063 0.00845 0.00000 0.11121 0.11148 3.71211 R13 2.10659 0.00142 0.00000 -0.00853 -0.00853 2.09805 R14 2.08871 0.00151 0.00000 -0.00302 -0.00302 2.08568 R15 2.76894 0.01779 0.00000 0.00158 0.00126 2.77020 R16 2.10032 -0.00115 0.00000 -0.00015 -0.00015 2.10016 R17 2.10344 -0.00217 0.00000 -0.00013 0.00002 2.10346 A1 1.98026 -0.00068 0.00000 0.00770 0.00765 1.98791 A2 2.04682 -0.00496 0.00000 0.00877 0.00863 2.05545 A3 1.88119 0.00098 0.00000 0.01416 0.01425 1.89543 A4 2.06693 -0.00696 0.00000 0.01428 0.01291 2.07983 A5 1.70745 0.00363 0.00000 -0.03325 -0.03372 1.67372 A6 1.70641 0.01475 0.00000 -0.02897 -0.02792 1.67850 A7 2.09795 0.00080 0.00000 -0.00253 -0.00257 2.09538 A8 2.05979 -0.00514 0.00000 -0.00553 -0.00570 2.05409 A9 2.11992 0.00373 0.00000 0.00451 0.00420 2.12412 A10 2.09331 0.00359 0.00000 0.01334 0.01332 2.10664 A11 2.08783 -0.00212 0.00000 -0.01192 -0.01175 2.07607 A12 2.09323 -0.00171 0.00000 -0.00365 -0.00397 2.08926 A13 2.00484 -0.00379 0.00000 -0.00418 -0.00395 2.00089 A14 2.08535 -0.00304 0.00000 -0.00633 -0.00745 2.07790 A15 1.76901 0.01520 0.00000 0.03868 0.03901 1.80802 A16 1.98576 -0.00253 0.00000 -0.01093 -0.01050 1.97526 A17 1.96496 -0.00645 0.00000 -0.03151 -0.03212 1.93285 A18 1.58916 0.00497 0.00000 0.02400 0.02401 1.61316 A19 1.44625 -0.00467 0.00000 -0.04004 -0.04020 1.40605 A20 1.62616 0.01413 0.00000 -0.04524 -0.04506 1.58110 A21 1.75483 0.00783 0.00000 -0.00744 -0.00666 1.74817 A22 1.86521 -0.00112 0.00000 0.00627 0.00531 1.87052 A23 2.03371 -0.00168 0.00000 0.00562 0.00484 2.03855 A24 2.00022 -0.00351 0.00000 0.02812 0.02821 2.02843 A25 2.08456 -0.00667 0.00000 -0.00660 -0.00685 2.07771 A26 2.04245 -0.00726 0.00000 -0.04109 -0.04174 2.00072 A27 1.68734 0.00831 0.00000 0.02456 0.02474 1.71209 A28 1.61874 0.00977 0.00000 0.03380 0.03384 1.65258 A29 2.04840 -0.00233 0.00000 -0.00564 -0.00568 2.04272 A30 1.95234 -0.00357 0.00000 0.00456 0.00572 1.95806 A31 2.05436 -0.00127 0.00000 -0.01057 -0.01152 2.04283 A32 1.41762 -0.00726 0.00000 -0.04753 -0.04746 1.37016 D1 -0.12135 -0.00675 0.00000 -0.00983 -0.00952 -0.13086 D2 3.13129 -0.00092 0.00000 0.02550 0.02532 -3.12658 D3 -2.60033 0.01285 0.00000 -0.05991 -0.05957 -2.65990 D4 0.65231 0.01867 0.00000 -0.02457 -0.02474 0.62757 D5 1.87978 0.00180 0.00000 -0.00784 -0.00694 1.87284 D6 -1.15077 0.00762 0.00000 0.02750 0.02789 -1.12288 D7 -0.98484 -0.00065 0.00000 0.00930 0.00927 -0.97558 D8 1.06986 0.00225 0.00000 0.00305 0.00329 1.07315 D9 -3.02525 -0.00187 0.00000 -0.00541 -0.00549 -3.03074 D10 1.07087 0.00050 0.00000 0.00789 0.00740 1.07827 D11 3.12558 0.00340 0.00000 0.00165 0.00142 3.12700 D12 -0.96953 -0.00072 0.00000 -0.00682 -0.00736 -0.97690 D13 -3.11362 -0.00233 0.00000 0.00787 0.00766 -3.10595 D14 -1.05891 0.00057 0.00000 0.00162 0.00169 -1.05722 D15 1.12916 -0.00355 0.00000 -0.00684 -0.00709 1.12207 D16 3.10760 -0.00706 0.00000 -0.01999 -0.01899 3.08861 D17 0.10833 -0.00498 0.00000 -0.00178 -0.00052 0.10781 D18 0.07853 -0.00095 0.00000 0.01630 0.01692 0.09544 D19 -2.92075 0.00113 0.00000 0.03451 0.03539 -2.88535 D20 2.95944 0.00012 0.00000 0.06993 0.07011 3.02954 D21 -0.87016 -0.01431 0.00000 0.03494 0.03559 -0.83458 D22 0.83611 -0.00019 0.00000 0.08468 0.08534 0.92145 D23 -0.03984 0.00176 0.00000 0.08674 0.08696 0.04712 D24 2.41374 -0.01267 0.00000 0.05175 0.05244 2.46618 D25 -2.16317 0.00145 0.00000 0.10149 0.10219 -2.06098 D26 2.15676 0.01789 0.00000 0.07846 0.07756 2.23433 D27 -1.66580 0.00314 0.00000 0.04630 0.04592 -1.61988 D28 -0.68815 0.00117 0.00000 -0.05171 -0.05212 -0.74027 D29 1.50043 0.00051 0.00000 -0.06204 -0.06295 1.43747 D30 -2.71783 0.00175 0.00000 -0.06450 -0.06498 -2.78282 D31 -2.83905 -0.00054 0.00000 -0.05488 -0.05471 -2.89376 D32 -0.65047 -0.00120 0.00000 -0.06520 -0.06555 -0.71602 D33 1.41446 0.00004 0.00000 -0.06766 -0.06758 1.34688 D34 1.41289 0.00137 0.00000 -0.04700 -0.04679 1.36610 D35 -2.68171 0.00071 0.00000 -0.05733 -0.05763 -2.73934 D36 -0.61678 0.00195 0.00000 -0.05979 -0.05966 -0.67644 D37 -0.55635 0.00632 0.00000 -0.03051 -0.02902 -0.58537 D38 -0.25990 0.00208 0.00000 0.03554 0.03516 -0.22474 D39 -2.25421 -0.00172 0.00000 0.03897 0.03847 -2.21575 D40 1.57662 0.00801 0.00000 0.05798 0.05748 1.63410 D41 -2.03455 -0.01246 0.00000 0.07386 0.07404 -1.96050 D42 2.25432 -0.01626 0.00000 0.07729 0.07735 2.33167 D43 -0.19803 -0.00654 0.00000 0.09631 0.09636 -0.10167 D44 1.71227 0.00749 0.00000 0.02690 0.02667 1.73894 D45 -0.28204 0.00369 0.00000 0.03033 0.02998 -0.25207 D46 -2.73439 0.01341 0.00000 0.04935 0.04899 -2.68541 D47 -1.75702 0.00299 0.00000 0.04978 0.04922 -1.70780 D48 2.07639 0.01321 0.00000 0.06671 0.06571 2.14210 Item Value Threshold Converged? Maximum Force 0.020056 0.000450 NO RMS Force 0.007554 0.000300 NO Maximum Displacement 0.150243 0.001800 NO RMS Displacement 0.045412 0.001200 NO Predicted change in Energy= 8.927282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812004 -0.397768 0.550144 2 1 0 -2.914607 -0.383570 0.515871 3 1 0 -1.383744 -1.380056 0.839231 4 6 0 -1.137813 0.808344 0.955413 5 1 0 -1.708289 1.735837 1.098604 6 6 0 0.219241 0.794619 0.979842 7 1 0 0.784777 1.701513 1.233226 8 6 0 0.919890 -0.372486 0.472655 9 1 0 2.020321 -0.264515 0.422539 10 1 0 0.594109 -1.382805 0.801614 11 6 0 -1.182282 -0.412208 -1.145238 12 1 0 -1.773704 -1.324697 -1.369342 13 1 0 -1.588170 0.546410 -1.511914 14 6 0 0.271159 -0.585749 -1.065634 15 1 0 0.898847 0.156401 -1.604465 16 1 0 0.571794 -1.654634 -1.143722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103227 0.000000 3 H 1.109895 1.855017 0.000000 4 C 1.439959 2.184228 2.205238 0.000000 5 H 2.205410 2.507322 3.143468 1.098267 0.000000 6 C 2.394240 3.380000 2.705281 1.357343 2.148341 7 H 3.408350 4.306694 3.788639 2.138056 2.496934 8 C 2.733109 3.834756 2.540926 2.421065 3.426975 9 H 3.836764 4.937247 3.606345 3.377690 4.284975 10 H 2.612070 3.659399 1.978212 2.797202 3.887822 11 C 1.808612 2.400220 2.217077 2.429909 3.150493 12 H 2.131922 2.396124 2.243419 3.218494 3.932163 13 H 2.278959 2.595421 3.046464 2.521733 2.871232 14 C 2.643036 3.562462 2.645399 2.830782 3.740575 15 H 3.506872 4.396570 3.680023 3.335564 4.074109 16 H 3.182984 4.065076 2.798504 3.659970 4.660697 6 7 8 9 10 6 C 0.000000 7 H 1.098404 0.000000 8 C 1.452681 2.213186 0.000000 9 H 2.162462 2.459481 1.106851 0.000000 10 H 2.216634 3.120202 1.111347 1.851581 0.000000 11 C 2.817209 3.740886 2.652976 3.568810 2.808532 12 H 3.739251 4.741006 3.399280 4.327754 3.212937 13 H 3.088235 3.808010 3.327649 4.173838 3.719761 14 C 2.468215 3.283311 1.683053 2.318927 2.055774 15 H 2.747332 3.233091 2.143500 2.354489 2.872496 16 H 3.260776 4.118127 2.092307 2.546338 1.964362 11 12 13 14 15 11 C 0.000000 12 H 1.110243 0.000000 13 H 1.103696 1.885680 0.000000 14 C 1.465927 2.195392 2.222173 0.000000 15 H 2.205743 3.064550 2.519113 1.111359 0.000000 16 H 2.149513 2.379312 3.105738 1.113101 1.897129 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 1.364126 -0.016235 0.559213 2 1 0 2.453763 0.156097 0.549098 3 1 0 0.878807 0.230672 1.526358 4 6 0 0.850496 -1.109413 -0.224768 5 1 0 1.516378 -1.661523 -0.901499 6 6 0 -0.492093 -1.309005 -0.225376 7 1 0 -0.941654 -2.096882 -0.844759 8 6 0 -1.346867 -0.343247 0.443170 9 1 0 -2.431760 -0.513542 0.304878 10 1 0 -1.083952 -0.009618 1.470136 11 6 0 0.563414 1.297725 -0.391285 12 1 0 1.041127 2.068213 0.249635 13 1 0 1.016338 1.124571 -1.382760 14 6 0 -0.883740 1.127934 -0.230481 15 1 0 -1.492281 1.073456 -1.158828 16 1 0 -1.288785 1.741991 0.604903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6238954 4.5034851 2.7809448 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5403523468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982226 -0.010794 -0.011116 -0.187063 Ang= -21.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.637213211058E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0030 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 0.018175142 -0.002218803 -0.068012197 2 1 0.001014641 0.000572859 0.000617128 3 1 -0.006321242 0.002135220 0.014394559 4 6 0.015372051 0.008338910 0.019615604 5 1 -0.001361174 -0.001978650 0.005151030 6 6 -0.010413477 0.011017121 0.009605564 7 1 0.002172510 -0.001743975 0.000961052 8 6 -0.028928325 -0.006283412 -0.049930045 9 1 -0.000184058 -0.001209353 -0.000650165 10 1 0.007520300 0.001053473 0.026330381 11 6 -0.038641807 -0.008465967 0.067101389 12 1 0.005287396 0.001888863 -0.021529515 13 1 0.004557846 -0.003434160 -0.010479534 14 6 0.038338357 0.007735546 0.044077013 15 1 -0.006667504 -0.005850646 -0.014598294 16 1 0.000079344 -0.001557026 -0.022653970 ------------------------------------------------------------------- Cartesian Forces: Max 0.068012197 RMS 0.021102448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034468637 RMS 0.006927756 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01693 -0.00204 0.00671 0.00969 0.01348 Eigenvalues --- 0.01445 0.01715 0.01870 0.02588 0.02768 Eigenvalues --- 0.03065 0.03614 0.03895 0.04253 0.04446 Eigenvalues --- 0.04736 0.04876 0.05176 0.05352 0.05928 Eigenvalues --- 0.06946 0.07235 0.09571 0.10375 0.11768 Eigenvalues --- 0.12605 0.13122 0.17210 0.30565 0.35886 Eigenvalues --- 0.36442 0.37061 0.37163 0.37676 0.38281 Eigenvalues --- 0.38627 0.39836 0.40252 0.46624 0.49438 Eigenvalues --- 0.55641 0.619031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D46 D26 1 0.41321 0.39981 -0.22291 -0.21571 -0.21169 D48 D3 D24 D21 D42 1 -0.20917 -0.18714 0.18222 0.17565 0.17256 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00045 -0.00877 -0.06021 -0.01693 2 R2 0.00349 -0.01648 -0.01792 -0.00204 3 R3 0.06800 -0.07199 -0.00382 0.00671 4 R4 -0.30761 0.41321 -0.00337 0.00969 5 R5 -0.00585 0.00592 -0.00804 0.01348 6 R6 -0.04146 0.01936 -0.00232 0.01445 7 R7 -0.00578 0.00589 -0.00879 0.01715 8 R8 0.07489 -0.06825 0.00346 0.01870 9 R9 0.00213 -0.00329 0.00305 0.02588 10 R10 0.00557 -0.00884 -0.00108 0.02768 11 R11 -0.32669 0.39981 0.00499 0.03065 12 R12 0.13327 -0.12255 0.00203 0.03614 13 R13 0.00332 -0.01437 -0.00523 0.03895 14 R14 0.00031 -0.01157 0.00609 0.04253 15 R15 0.07267 -0.07146 0.00138 0.04446 16 R16 0.00384 -0.01081 -0.00034 0.04736 17 R17 0.00988 -0.01206 -0.00179 0.04876 18 A1 -0.01806 0.02022 0.00401 0.05176 19 A2 -0.03836 0.03646 0.00133 0.05352 20 A3 0.01384 -0.04009 -0.00042 0.05928 21 A4 -0.04685 0.07369 0.00037 0.06946 22 A5 0.04570 -0.07064 -0.00009 0.07235 23 A6 0.11293 -0.10623 -0.00089 0.09571 24 A7 -0.00254 -0.00868 -0.01017 0.10375 25 A8 -0.03361 0.05057 -0.00137 0.11768 26 A9 0.03202 -0.03675 0.00019 0.12605 27 A10 0.02641 -0.03373 0.00324 0.13122 28 A11 -0.02402 0.03829 0.00040 0.17210 29 A12 -0.00662 -0.00505 -0.00208 0.30565 30 A13 -0.04874 0.01901 -0.00022 0.35886 31 A14 -0.08801 0.11545 0.00174 0.36442 32 A15 0.13693 -0.09176 0.00065 0.37061 33 A16 -0.01658 0.00385 0.00018 0.37163 34 A17 -0.05280 0.02019 0.00115 0.37676 35 A18 0.13233 -0.11958 -0.00366 0.38281 36 A19 -0.09076 0.15292 -0.00465 0.38627 37 A20 0.09558 -0.12962 -0.00119 0.39836 38 A21 0.06554 -0.06735 -0.00512 0.40252 39 A22 0.01257 -0.04690 0.00444 0.46624 40 A23 -0.01320 0.01171 0.01191 0.49438 41 A24 -0.04212 0.05767 0.00682 0.55641 42 A25 -0.03785 0.06090 -0.00031 0.61903 43 A26 -0.00890 0.02345 0.000001000.00000 44 A27 0.10744 -0.09694 0.000001000.00000 45 A28 0.12462 -0.08424 0.000001000.00000 46 A29 -0.05245 0.06137 0.000001000.00000 47 A30 -0.06153 0.01963 0.000001000.00000 48 A31 -0.04165 0.02797 0.000001000.00000 49 A32 -0.08166 0.11885 0.000001000.00000 50 D1 -0.00523 0.04320 0.000001000.00000 51 D2 0.02322 0.00743 0.000001000.00000 52 D3 0.17803 -0.18714 0.000001000.00000 53 D4 0.20648 -0.22291 0.000001000.00000 54 D5 0.06844 -0.05809 0.000001000.00000 55 D6 0.09689 -0.09386 0.000001000.00000 56 D7 0.01264 0.03650 0.000001000.00000 57 D8 0.02582 0.01456 0.000001000.00000 58 D9 0.02125 0.02944 0.000001000.00000 59 D10 0.01677 0.01622 0.000001000.00000 60 D11 0.02994 -0.00572 0.000001000.00000 61 D12 0.02538 0.00916 0.000001000.00000 62 D13 -0.00203 0.05904 0.000001000.00000 63 D14 0.01114 0.03710 0.000001000.00000 64 D15 0.00658 0.05199 0.000001000.00000 65 D16 -0.06414 0.03526 0.000001000.00000 66 D17 -0.03338 0.03911 0.000001000.00000 67 D18 -0.03201 -0.00379 0.000001000.00000 68 D19 -0.00125 0.00006 0.000001000.00000 69 D20 -0.08236 -0.00979 0.000001000.00000 70 D21 -0.29421 0.17565 0.000001000.00000 71 D22 -0.08311 0.01699 0.000001000.00000 72 D23 -0.05504 -0.00323 0.000001000.00000 73 D24 -0.26689 0.18222 0.000001000.00000 74 D25 -0.05579 0.02356 0.000001000.00000 75 D26 0.16887 -0.21169 0.000001000.00000 76 D27 -0.05196 -0.02380 0.000001000.00000 77 D28 0.10496 0.04635 0.000001000.00000 78 D29 0.10798 0.06813 0.000001000.00000 79 D30 0.10910 0.06307 0.000001000.00000 80 D31 0.10787 0.06894 0.000001000.00000 81 D32 0.11088 0.09072 0.000001000.00000 82 D33 0.11201 0.08566 0.000001000.00000 83 D34 0.07976 0.11288 0.000001000.00000 84 D35 0.08278 0.13467 0.000001000.00000 85 D36 0.08390 0.12960 0.000001000.00000 86 D37 0.15065 0.02674 0.000001000.00000 87 D38 -0.07896 -0.05088 0.000001000.00000 88 D39 -0.17776 0.01623 0.000001000.00000 89 D40 0.03309 -0.12999 0.000001000.00000 90 D41 -0.18228 0.10545 0.000001000.00000 91 D42 -0.28108 0.17256 0.000001000.00000 92 D43 -0.07022 0.02634 0.000001000.00000 93 D44 -0.00756 -0.13660 0.000001000.00000 94 D45 -0.10636 -0.06949 0.000001000.00000 95 D46 0.10449 -0.21571 0.000001000.00000 96 D47 -0.08316 -0.04833 0.000001000.00000 97 D48 0.13243 -0.20917 0.000001000.00000 RFO step: Lambda0=5.233488774D-02 Lambda=-2.34454997D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.05398939 RMS(Int)= 0.00366494 Iteration 2 RMS(Cart)= 0.00321379 RMS(Int)= 0.00173261 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00173259 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08480 -0.00103 0.00000 -0.00220 -0.00220 2.08259 R2 2.09740 -0.00058 0.00000 -0.00532 -0.00532 2.09208 R3 2.72113 0.01300 0.00000 -0.01469 -0.01359 2.70754 R4 3.41778 -0.03447 0.00000 0.07349 0.07340 3.49118 R5 2.07542 -0.00029 0.00000 0.00150 0.00150 2.07692 R6 2.56501 -0.01105 0.00000 -0.00971 -0.00924 2.55577 R7 2.07568 -0.00010 0.00000 0.00353 0.00353 2.07921 R8 2.74517 0.01069 0.00000 -0.02300 -0.02361 2.72156 R9 2.09165 -0.00027 0.00000 -0.00082 -0.00082 2.09083 R10 2.10014 0.00174 0.00000 -0.00639 -0.00602 2.09412 R11 3.18051 -0.02065 0.00000 0.19683 0.19353 3.37404 R12 3.71211 0.00674 0.00000 -0.07880 -0.07632 3.63579 R13 2.09805 -0.00002 0.00000 -0.00387 -0.00387 2.09419 R14 2.08568 -0.00118 0.00000 -0.00392 -0.00392 2.08176 R15 2.77020 0.01222 0.00000 -0.01415 -0.01445 2.75575 R16 2.10016 -0.00059 0.00000 -0.00837 -0.00837 2.09180 R17 2.10346 -0.00031 0.00000 -0.00468 -0.00472 2.09873 A1 1.98791 -0.00045 0.00000 0.00928 0.00889 1.99680 A2 2.05545 -0.00245 0.00000 0.00064 -0.00004 2.05541 A3 1.89543 -0.00206 0.00000 -0.02627 -0.02642 1.86902 A4 2.07983 -0.00515 0.00000 0.01939 0.01873 2.09857 A5 1.67372 0.00325 0.00000 -0.01860 -0.01992 1.65380 A6 1.67850 0.01198 0.00000 -0.00396 -0.00183 1.67667 A7 2.09538 0.00026 0.00000 -0.01038 -0.01008 2.08531 A8 2.05409 -0.00332 0.00000 0.01400 0.01374 2.06783 A9 2.12412 0.00238 0.00000 -0.00606 -0.00619 2.11793 A10 2.10664 0.00261 0.00000 -0.01147 -0.01038 2.09626 A11 2.07607 -0.00241 0.00000 0.01886 0.01681 2.09289 A12 2.08926 -0.00051 0.00000 -0.01040 -0.00973 2.07953 A13 2.00089 -0.00245 0.00000 -0.00495 -0.00612 1.99477 A14 2.07790 -0.00306 0.00000 0.07883 0.07679 2.15469 A15 1.80802 0.00784 0.00000 -0.01647 -0.01360 1.79442 A16 1.97526 -0.00253 0.00000 -0.01342 -0.01353 1.96172 A17 1.93285 -0.00217 0.00000 -0.00947 -0.01039 1.92245 A18 1.61316 0.00570 0.00000 -0.05527 -0.05728 1.55589 A19 1.40605 -0.00572 0.00000 0.11174 0.10895 1.51500 A20 1.58110 0.01155 0.00000 -0.01467 -0.01385 1.56725 A21 1.74817 0.00481 0.00000 -0.00581 -0.00467 1.74350 A22 1.87052 0.00039 0.00000 -0.02886 -0.03086 1.83966 A23 2.03855 -0.00087 0.00000 0.00249 0.00194 2.04050 A24 2.02843 -0.00305 0.00000 0.01111 0.01080 2.03923 A25 2.07771 -0.00487 0.00000 0.01322 0.01291 2.09062 A26 2.00072 -0.00224 0.00000 0.00615 0.00416 2.00487 A27 1.71209 0.00588 0.00000 -0.04308 -0.04019 1.67190 A28 1.65258 0.00768 0.00000 -0.00965 -0.01351 1.63907 A29 2.04272 -0.00287 0.00000 0.03873 0.03760 2.08032 A30 1.95806 -0.00322 0.00000 -0.02088 -0.01686 1.94120 A31 2.04283 -0.00168 0.00000 0.01486 0.01280 2.05563 A32 1.37016 -0.00619 0.00000 0.06878 0.06492 1.43508 D1 -0.13086 -0.00359 0.00000 -0.00851 -0.00826 -0.13912 D2 -3.12658 0.00135 0.00000 0.01032 0.01019 -3.11638 D3 -2.65990 0.01036 0.00000 -0.06185 -0.06120 -2.72110 D4 0.62757 0.01530 0.00000 -0.04303 -0.04275 0.58482 D5 1.87284 0.00063 0.00000 -0.04196 -0.04067 1.83217 D6 -1.12288 0.00557 0.00000 -0.02313 -0.02222 -1.14510 D7 -0.97558 -0.00038 0.00000 0.04680 0.04706 -0.92852 D8 1.07315 0.00162 0.00000 0.04569 0.04581 1.11897 D9 -3.03074 -0.00132 0.00000 0.04524 0.04515 -2.98559 D10 1.07827 -0.00007 0.00000 0.04118 0.04131 1.11957 D11 3.12700 0.00194 0.00000 0.04007 0.04006 -3.11613 D12 -0.97690 -0.00100 0.00000 0.03962 0.03940 -0.93750 D13 -3.10595 -0.00254 0.00000 0.05683 0.05652 -3.04943 D14 -1.05722 -0.00053 0.00000 0.05572 0.05528 -1.00195 D15 1.12207 -0.00347 0.00000 0.05526 0.05461 1.17668 D16 3.08861 -0.00754 0.00000 -0.04548 -0.04431 3.04430 D17 0.10781 -0.00528 0.00000 -0.02314 -0.02136 0.08645 D18 0.09544 -0.00231 0.00000 -0.02598 -0.02520 0.07024 D19 -2.88535 -0.00006 0.00000 -0.00364 -0.00226 -2.88761 D20 3.02954 -0.00177 0.00000 -0.04830 -0.04920 2.98034 D21 -0.83458 -0.01358 0.00000 0.02584 0.02866 -0.80591 D22 0.92145 -0.00305 0.00000 -0.02273 -0.02423 0.89721 D23 0.04712 0.00017 0.00000 -0.02605 -0.02639 0.02073 D24 2.46618 -0.01164 0.00000 0.04809 0.05148 2.51766 D25 -2.06098 -0.00111 0.00000 -0.00048 -0.00142 -2.06240 D26 2.23433 0.01114 0.00000 -0.12091 -0.12532 2.10900 D27 -1.61988 -0.00047 0.00000 -0.04524 -0.04677 -1.66664 D28 -0.74027 -0.00004 0.00000 0.09070 0.09131 -0.64896 D29 1.43747 -0.00074 0.00000 0.11208 0.11221 1.54968 D30 -2.78282 0.00012 0.00000 0.11803 0.11677 -2.66605 D31 -2.89376 -0.00074 0.00000 0.11182 0.11206 -2.78170 D32 -0.71602 -0.00144 0.00000 0.13321 0.13296 -0.58305 D33 1.34688 -0.00058 0.00000 0.13915 0.13751 1.48440 D34 1.36610 0.00002 0.00000 0.15311 0.15256 1.51867 D35 -2.73934 -0.00068 0.00000 0.17449 0.17347 -2.56587 D36 -0.67644 0.00017 0.00000 0.18044 0.17802 -0.49842 D37 -0.58537 0.00476 0.00000 0.11341 0.12158 -0.46379 D38 -0.22474 0.00132 0.00000 -0.08941 -0.08796 -0.31270 D39 -2.21575 -0.00274 0.00000 -0.06469 -0.06452 -2.28027 D40 1.63410 0.00762 0.00000 -0.11039 -0.11227 1.52182 D41 -1.96050 -0.01135 0.00000 -0.06056 -0.05870 -2.01920 D42 2.33167 -0.01542 0.00000 -0.03584 -0.03526 2.29641 D43 -0.10167 -0.00506 0.00000 -0.08154 -0.08302 -0.18468 D44 1.73894 0.00498 0.00000 -0.11040 -0.10927 1.62967 D45 -0.25207 0.00092 0.00000 -0.08567 -0.08583 -0.33790 D46 -2.68541 0.01128 0.00000 -0.13137 -0.13359 -2.81899 D47 -1.70780 -0.00044 0.00000 -0.07980 -0.08069 -1.78849 D48 2.14210 0.01044 0.00000 -0.13594 -0.13880 2.00330 Item Value Threshold Converged? Maximum Force 0.034469 0.000450 NO RMS Force 0.006928 0.000300 NO Maximum Displacement 0.199898 0.001800 NO RMS Displacement 0.053564 0.001200 NO Predicted change in Energy= 1.485730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805587 -0.410964 0.559928 2 1 0 -2.906690 -0.397714 0.515947 3 1 0 -1.369048 -1.400556 0.796074 4 6 0 -1.139582 0.788557 0.972741 5 1 0 -1.720649 1.712271 1.103313 6 6 0 0.212494 0.797594 1.003352 7 1 0 0.753268 1.729329 1.227022 8 6 0 0.949362 -0.343600 0.524974 9 1 0 2.040211 -0.178613 0.441386 10 1 0 0.699887 -1.388941 0.795238 11 6 0 -1.192383 -0.384928 -1.182596 12 1 0 -1.829842 -1.260907 -1.415843 13 1 0 -1.565471 0.601845 -1.499858 14 6 0 0.243720 -0.621329 -1.091450 15 1 0 0.936953 0.050619 -1.632938 16 1 0 0.472881 -1.708028 -1.088464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102061 0.000000 3 H 1.107079 1.857015 0.000000 4 C 1.432769 2.176826 2.208185 0.000000 5 H 2.193310 2.490729 3.147651 1.099060 0.000000 6 C 2.393718 3.375742 2.715898 1.352453 2.140950 7 H 3.402000 4.292463 3.806064 2.128989 2.477067 8 C 2.755993 3.856442 2.562357 2.417842 3.419069 9 H 3.854634 4.952312 3.638955 3.365835 4.261180 10 H 2.699854 3.750725 2.068968 2.855986 3.946064 11 C 1.847454 2.413310 2.231109 2.454656 3.146854 12 H 2.150968 2.374136 2.263716 3.222127 3.898444 13 H 2.307846 2.619439 3.052785 2.515947 2.834365 14 C 2.640257 3.543842 2.602107 2.856955 3.757848 15 H 3.541644 4.426319 3.650157 3.412640 4.160649 16 H 3.096932 3.963907 2.653060 3.616842 4.616699 6 7 8 9 10 6 C 0.000000 7 H 1.100271 0.000000 8 C 1.440188 2.197352 0.000000 9 H 2.146936 2.431808 1.106418 0.000000 10 H 2.249844 3.148475 1.108160 1.840265 0.000000 11 C 2.854891 3.749920 2.739448 3.623472 2.915572 12 H 3.776383 4.753810 3.511723 4.426960 3.362262 13 H 3.076611 3.752818 3.364252 4.168751 3.789795 14 C 2.530319 3.340740 1.785467 2.402700 2.087321 15 H 2.834226 3.321322 2.193660 2.360624 2.832767 16 H 3.274391 4.153976 2.166075 2.671344 1.923976 11 12 13 14 15 11 C 0.000000 12 H 1.108196 0.000000 13 H 1.101622 1.883295 0.000000 14 C 1.458281 2.194072 2.221739 0.000000 15 H 2.219590 3.069591 2.565869 1.106931 0.000000 16 H 2.128981 2.368465 3.107996 1.110603 1.898593 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 1.297858 -0.377799 0.582687 2 1 0 2.394387 -0.488046 0.579598 3 1 0 0.881008 0.022820 1.526807 4 6 0 0.532976 -1.290775 -0.213717 5 1 0 1.051443 -1.977265 -0.897717 6 6 0 -0.811778 -1.149863 -0.243896 7 1 0 -1.417345 -1.775767 -0.916302 8 6 0 -1.432529 -0.036869 0.426963 9 1 0 -2.511414 0.080273 0.211447 10 1 0 -1.170815 0.279118 1.456369 11 6 0 0.900907 1.128103 -0.411182 12 1 0 1.600985 1.719221 0.212171 13 1 0 1.264852 0.804206 -1.399213 14 6 0 -0.523434 1.363678 -0.205418 15 1 0 -1.175227 1.532468 -1.084038 16 1 0 -0.701876 1.984127 0.698263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5046389 4.4522299 2.7270677 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9265098586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991296 -0.006136 0.005492 0.131398 Ang= -15.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.814220687784E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013457411 -0.002139428 -0.065765720 2 1 0.000263237 -0.000031287 0.001562014 3 1 -0.004783437 0.001363555 0.014670762 4 6 0.006128375 0.008213212 0.017439055 5 1 -0.001463269 -0.001515081 0.005090505 6 6 -0.003343645 0.009047490 0.007973972 7 1 0.002297035 -0.001875072 0.001778118 8 6 -0.024095428 -0.010787433 -0.057261588 9 1 -0.000782719 -0.001639992 -0.002478347 10 1 0.003647591 0.003805306 0.027346562 11 6 -0.030401136 -0.005975287 0.066826390 12 1 0.004940568 0.001769524 -0.020365573 13 1 0.004005085 -0.002587672 -0.010148486 14 6 0.034675469 0.009153553 0.045874830 15 1 -0.007207416 -0.005166279 -0.012823533 16 1 0.002662279 -0.001635107 -0.019718961 ------------------------------------------------------------------- Cartesian Forces: Max 0.066826390 RMS 0.020487975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032635382 RMS 0.006621300 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00786 -0.00064 0.00591 0.00972 0.01334 Eigenvalues --- 0.01401 0.01735 0.01951 0.02605 0.02774 Eigenvalues --- 0.03073 0.03629 0.03958 0.04212 0.04507 Eigenvalues --- 0.04748 0.04880 0.05181 0.05364 0.05940 Eigenvalues --- 0.07018 0.07257 0.09736 0.10311 0.11865 Eigenvalues --- 0.12625 0.13239 0.17678 0.30874 0.36414 Eigenvalues --- 0.36497 0.37061 0.37164 0.37690 0.38319 Eigenvalues --- 0.38706 0.39874 0.40264 0.46734 0.49583 Eigenvalues --- 0.55729 0.620751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D24 D4 D3 R11 1 0.44114 0.28481 -0.26675 -0.26362 0.25636 D42 D21 D26 D46 D41 1 0.24551 0.22245 -0.18348 -0.18213 0.16988 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00014 -0.01323 -0.05985 -0.00786 2 R2 0.00211 -0.01927 0.00031 -0.00064 3 R3 0.06314 -0.06003 0.01057 0.00591 4 R4 -0.28494 0.44114 0.00181 0.00972 5 R5 -0.00546 0.00521 -0.00982 0.01334 6 R6 -0.04447 0.03396 0.00001 0.01401 7 R7 -0.00491 0.00573 -0.00309 0.01735 8 R8 0.06804 -0.05099 -0.00226 0.01951 9 R9 0.00184 -0.00469 0.00055 0.02605 10 R10 0.00333 -0.00652 -0.00114 0.02774 11 R11 -0.27684 0.25636 0.00782 0.03073 12 R12 0.11557 -0.15520 -0.00097 0.03629 13 R13 0.00229 -0.01885 0.00282 0.03958 14 R14 -0.00069 -0.01465 -0.00751 0.04212 15 R15 0.06966 -0.06532 -0.00460 0.04507 16 R16 0.00171 -0.01014 0.00104 0.04748 17 R17 0.00612 -0.00887 -0.00046 0.04880 18 A1 -0.01294 0.02330 0.00435 0.05181 19 A2 -0.03536 0.05069 0.00275 0.05364 20 A3 0.00892 -0.04397 0.00203 0.05940 21 A4 -0.03795 0.07765 0.00470 0.07018 22 A5 0.03882 -0.09596 0.00312 0.07257 23 A6 0.10947 -0.13724 0.00177 0.09736 24 A7 -0.00580 0.00077 -0.00381 0.10311 25 A8 -0.02908 0.03708 0.00408 0.11865 26 A9 0.02936 -0.03686 -0.00357 0.12625 27 A10 0.02273 -0.03603 -0.00316 0.13239 28 A11 -0.01957 0.03875 -0.00754 0.17678 29 A12 -0.00897 -0.01215 -0.00001 0.30874 30 A13 -0.04519 0.02694 0.00028 0.36414 31 A14 -0.05522 0.09369 -0.00038 0.36497 32 A15 0.12704 -0.10139 0.00023 0.37061 33 A16 -0.01531 -0.00188 0.00032 0.37164 34 A17 -0.05267 0.01866 0.00110 0.37690 35 A18 0.10634 -0.10064 -0.00365 0.38319 36 A19 -0.06887 0.10704 -0.00467 0.38706 37 A20 0.09102 -0.14334 0.00009 0.39874 38 A21 0.06368 -0.09463 -0.00292 0.40264 39 A22 0.00280 -0.03507 0.00399 0.46734 40 A23 -0.00959 0.01598 0.00414 0.49583 41 A24 -0.03664 0.06263 0.00388 0.55729 42 A25 -0.03044 0.05477 0.00493 0.62075 43 A26 -0.01025 0.03056 0.000001000.00000 44 A27 0.09701 -0.09550 0.000001000.00000 45 A28 0.12015 -0.08858 0.000001000.00000 46 A29 -0.03988 0.04070 0.000001000.00000 47 A30 -0.06561 0.03800 0.000001000.00000 48 A31 -0.02884 0.02080 0.000001000.00000 49 A32 -0.07467 0.08823 0.000001000.00000 50 D1 -0.00768 0.03622 0.000001000.00000 51 D2 0.02659 0.03308 0.000001000.00000 52 D3 0.16287 -0.26362 0.000001000.00000 53 D4 0.19714 -0.26675 0.000001000.00000 54 D5 0.05840 -0.08314 0.000001000.00000 55 D6 0.09267 -0.08628 0.000001000.00000 56 D7 0.02290 0.02560 0.000001000.00000 57 D8 0.03631 0.00586 0.000001000.00000 58 D9 0.03267 0.00940 0.000001000.00000 59 D10 0.02632 0.00224 0.000001000.00000 60 D11 0.03974 -0.01751 0.000001000.00000 61 D12 0.03609 -0.01396 0.000001000.00000 62 D13 0.01211 0.04244 0.000001000.00000 63 D14 0.02553 0.02270 0.000001000.00000 64 D15 0.02188 0.02625 0.000001000.00000 65 D16 -0.07714 -0.00174 0.000001000.00000 66 D17 -0.03976 0.05861 0.000001000.00000 67 D18 -0.03861 -0.00881 0.000001000.00000 68 D19 -0.00122 0.05154 0.000001000.00000 69 D20 -0.09474 0.02775 0.000001000.00000 70 D21 -0.29255 0.22245 0.000001000.00000 71 D22 -0.08969 0.05675 0.000001000.00000 72 D23 -0.06107 0.09011 0.000001000.00000 73 D24 -0.25887 0.28481 0.000001000.00000 74 D25 -0.05601 0.11910 0.000001000.00000 75 D26 0.14010 -0.18348 0.000001000.00000 76 D27 -0.06373 0.01647 0.000001000.00000 77 D28 0.12729 -0.01729 0.000001000.00000 78 D29 0.13762 -0.01626 0.000001000.00000 79 D30 0.13957 -0.02135 0.000001000.00000 80 D31 0.13351 0.00017 0.000001000.00000 81 D32 0.14384 0.00119 0.000001000.00000 82 D33 0.14579 -0.00390 0.000001000.00000 83 D34 0.11567 0.03915 0.000001000.00000 84 D35 0.12600 0.04017 0.000001000.00000 85 D36 0.12795 0.03508 0.000001000.00000 86 D37 0.17082 -0.02038 0.000001000.00000 87 D38 -0.09873 0.00422 0.000001000.00000 88 D39 -0.19328 0.07985 0.000001000.00000 89 D40 0.00430 -0.06567 0.000001000.00000 90 D41 -0.19434 0.16988 0.000001000.00000 91 D42 -0.28889 0.24551 0.000001000.00000 92 D43 -0.09131 0.10000 0.000001000.00000 93 D44 -0.03203 -0.11225 0.000001000.00000 94 D45 -0.12658 -0.03662 0.000001000.00000 95 D46 0.07099 -0.18213 0.000001000.00000 96 D47 -0.10056 -0.01360 0.000001000.00000 97 D48 0.09824 -0.16500 0.000001000.00000 RFO step: Lambda0=5.605089748D-02 Lambda=-1.43374440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.07360550 RMS(Int)= 0.01053560 Iteration 2 RMS(Cart)= 0.00958451 RMS(Int)= 0.00187540 Iteration 3 RMS(Cart)= 0.00012179 RMS(Int)= 0.00187036 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00187036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08259 -0.00033 0.00000 -0.00892 -0.00892 2.07368 R2 2.09208 0.00002 0.00000 -0.01027 -0.01027 2.08180 R3 2.70754 0.01140 0.00000 -0.01589 -0.01423 2.69331 R4 3.49118 -0.03264 0.00000 0.17955 0.17970 3.67089 R5 2.07692 0.00011 0.00000 0.00127 0.00127 2.07819 R6 2.55577 -0.00260 0.00000 0.01627 0.01753 2.57330 R7 2.07921 -0.00010 0.00000 0.00383 0.00383 2.08305 R8 2.72156 0.01000 0.00000 -0.01159 -0.01200 2.70956 R9 2.09083 -0.00083 0.00000 0.00002 0.00002 2.09084 R10 2.09412 0.00035 0.00000 0.00037 -0.00045 2.09367 R11 3.37404 -0.02682 0.00000 0.00647 0.00382 3.37786 R12 3.63579 0.00375 0.00000 -0.08337 -0.08199 3.55379 R13 2.09419 0.00005 0.00000 -0.01231 -0.01231 2.08188 R14 2.08176 -0.00075 0.00000 -0.00813 -0.00813 2.07364 R15 2.75575 0.00958 0.00000 -0.01277 -0.01395 2.74181 R16 2.09180 -0.00138 0.00000 -0.00334 -0.00334 2.08846 R17 2.09873 0.00021 0.00000 -0.00008 0.00078 2.09952 A1 1.99680 -0.00068 0.00000 0.01427 0.00914 2.00593 A2 2.05541 -0.00170 0.00000 0.03200 0.02675 2.08216 A3 1.86902 0.00113 0.00000 -0.03913 -0.03843 1.83059 A4 2.09857 -0.00416 0.00000 0.04505 0.03887 2.13744 A5 1.65380 0.00369 0.00000 -0.06158 -0.06044 1.59336 A6 1.67667 0.00699 0.00000 -0.06702 -0.06469 1.61198 A7 2.08531 0.00090 0.00000 -0.00741 -0.00915 2.07616 A8 2.06783 -0.00405 0.00000 0.01042 0.01050 2.07834 A9 2.11793 0.00239 0.00000 -0.01617 -0.01801 2.09992 A10 2.09626 0.00184 0.00000 -0.02703 -0.03029 2.06597 A11 2.09289 -0.00089 0.00000 0.01873 0.01403 2.10692 A12 2.07953 -0.00128 0.00000 -0.01758 -0.02108 2.05845 A13 1.99477 -0.00089 0.00000 0.01665 0.01570 2.01046 A14 2.15469 -0.00420 0.00000 0.08269 0.07867 2.23336 A15 1.79442 0.00497 0.00000 -0.07045 -0.06719 1.72723 A16 1.96172 -0.00124 0.00000 -0.03530 -0.03679 1.92493 A17 1.92245 -0.00243 0.00000 0.02195 0.02137 1.94382 A18 1.55589 0.00719 0.00000 -0.04719 -0.04504 1.51084 A19 1.51500 -0.00779 0.00000 0.03038 0.02826 1.54326 A20 1.56725 0.00920 0.00000 -0.05654 -0.05429 1.51296 A21 1.74350 0.00339 0.00000 -0.06426 -0.06294 1.68057 A22 1.83966 0.00342 0.00000 0.00016 -0.00310 1.83656 A23 2.04050 -0.00033 0.00000 0.01929 0.01469 2.05519 A24 2.03923 -0.00346 0.00000 0.03347 0.03184 2.07107 A25 2.09062 -0.00395 0.00000 0.00776 0.00601 2.09664 A26 2.00487 -0.00098 0.00000 0.02750 0.02493 2.02980 A27 1.67190 0.00432 0.00000 -0.04107 -0.03938 1.63252 A28 1.63907 0.00687 0.00000 -0.01193 -0.01288 1.62619 A29 2.08032 -0.00251 0.00000 0.00261 0.00260 2.08291 A30 1.94120 -0.00287 0.00000 0.00181 0.00350 1.94469 A31 2.05563 -0.00114 0.00000 0.01407 0.01313 2.06877 A32 1.43508 -0.00675 0.00000 -0.00416 -0.00491 1.43017 D1 -0.13912 -0.00309 0.00000 -0.03662 -0.03554 -0.17466 D2 -3.11638 0.00175 0.00000 0.05346 0.05460 -3.06178 D3 -2.72110 0.00972 0.00000 -0.21728 -0.21860 -2.93969 D4 0.58482 0.01456 0.00000 -0.12721 -0.12846 0.45636 D5 1.83217 0.00197 0.00000 -0.11328 -0.11248 1.71969 D6 -1.14510 0.00681 0.00000 -0.02321 -0.02234 -1.16744 D7 -0.92852 -0.00051 0.00000 -0.04172 -0.04224 -0.97076 D8 1.11897 0.00124 0.00000 -0.03860 -0.03767 1.08129 D9 -2.98559 -0.00022 0.00000 -0.05926 -0.05912 -3.04471 D10 1.11957 0.00048 0.00000 -0.06021 -0.06139 1.05818 D11 -3.11613 0.00223 0.00000 -0.05709 -0.05683 3.11023 D12 -0.93750 0.00077 0.00000 -0.07775 -0.07827 -1.01577 D13 -3.04943 -0.00198 0.00000 -0.03588 -0.03633 -3.08576 D14 -1.00195 -0.00023 0.00000 -0.03276 -0.03176 -1.03371 D15 1.17668 -0.00170 0.00000 -0.05343 -0.05321 1.12347 D16 3.04430 -0.00668 0.00000 -0.14051 -0.13974 2.90456 D17 0.08645 -0.00446 0.00000 0.02355 0.02380 0.11025 D18 0.07024 -0.00158 0.00000 -0.04961 -0.04927 0.02098 D19 -2.88761 0.00064 0.00000 0.11446 0.11427 -2.77334 D20 2.98034 -0.00251 0.00000 0.06149 0.06015 3.04049 D21 -0.80591 -0.01336 0.00000 0.15317 0.15585 -0.65006 D22 0.89721 -0.00231 0.00000 0.07181 0.06966 0.96687 D23 0.02073 -0.00064 0.00000 0.22503 0.22400 0.24473 D24 2.51766 -0.01149 0.00000 0.31671 0.31970 2.83736 D25 -2.06240 -0.00044 0.00000 0.23535 0.23350 -1.82889 D26 2.10900 0.01109 0.00000 -0.07114 -0.07417 2.03483 D27 -1.66664 0.00056 0.00000 0.03475 0.03234 -1.63431 D28 -0.64896 -0.00022 0.00000 -0.11020 -0.10981 -0.75877 D29 1.54968 -0.00088 0.00000 -0.12092 -0.12115 1.42853 D30 -2.66605 -0.00041 0.00000 -0.11393 -0.11405 -2.78010 D31 -2.78170 -0.00083 0.00000 -0.10013 -0.09993 -2.88163 D32 -0.58305 -0.00149 0.00000 -0.11085 -0.11127 -0.69433 D33 1.48440 -0.00102 0.00000 -0.10386 -0.10417 1.38023 D34 1.51867 -0.00198 0.00000 -0.04676 -0.04502 1.47365 D35 -2.56587 -0.00264 0.00000 -0.05749 -0.05636 -2.62223 D36 -0.49842 -0.00217 0.00000 -0.05049 -0.04926 -0.54768 D37 -0.46379 0.00200 0.00000 -0.05832 -0.05795 -0.52174 D38 -0.31270 0.00008 0.00000 0.10163 0.10259 -0.21011 D39 -2.28027 -0.00317 0.00000 0.13364 0.13457 -2.14569 D40 1.52182 0.00628 0.00000 0.10261 0.10214 1.62397 D41 -2.01920 -0.01139 0.00000 0.15625 0.15768 -1.86152 D42 2.29641 -0.01464 0.00000 0.18826 0.18967 2.48608 D43 -0.18468 -0.00519 0.00000 0.15723 0.15724 -0.02745 D44 1.62967 0.00479 0.00000 0.02457 0.02445 1.65412 D45 -0.33790 0.00154 0.00000 0.05658 0.05643 -0.28146 D46 -2.81899 0.01099 0.00000 0.02555 0.02401 -2.79499 D47 -1.78849 -0.00017 0.00000 0.00812 0.01034 -1.77815 D48 2.00330 0.00969 0.00000 -0.01772 -0.01744 1.98586 Item Value Threshold Converged? Maximum Force 0.032635 0.000450 NO RMS Force 0.006621 0.000300 NO Maximum Displacement 0.374807 0.001800 NO RMS Displacement 0.079561 0.001200 NO Predicted change in Energy= 2.462980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840677 -0.417867 0.640853 2 1 0 -2.933637 -0.392567 0.546200 3 1 0 -1.412049 -1.418908 0.807619 4 6 0 -1.141486 0.778819 0.973081 5 1 0 -1.686803 1.733792 0.964896 6 6 0 0.219958 0.764882 0.997301 7 1 0 0.753174 1.729124 1.028683 8 6 0 0.948382 -0.391863 0.564610 9 1 0 2.047412 -0.269651 0.527510 10 1 0 0.685122 -1.457819 0.712692 11 6 0 -1.180854 -0.391449 -1.186012 12 1 0 -1.805726 -1.282539 -1.356877 13 1 0 -1.601818 0.586453 -1.451738 14 6 0 0.255931 -0.559902 -1.074713 15 1 0 0.926041 0.203357 -1.510344 16 1 0 0.546555 -1.629228 -1.154934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097342 0.000000 3 H 1.101643 1.853900 0.000000 4 C 1.425237 2.183158 2.220492 0.000000 5 H 2.181357 2.500261 3.168556 1.099733 0.000000 6 C 2.402534 3.389446 2.732831 1.361731 2.139060 7 H 3.389402 4.280997 3.827161 2.120355 2.440815 8 C 2.790223 3.882063 2.585635 2.429999 3.409229 9 H 3.892564 4.982600 3.656107 3.386280 4.260218 10 H 2.732457 3.775963 2.099679 2.899456 3.984472 11 C 1.942549 2.464307 2.254704 2.456167 3.065785 12 H 2.177109 2.384520 2.204228 3.181055 3.808284 13 H 2.333377 2.593064 3.026910 2.475613 2.676515 14 C 2.712767 3.581718 2.657672 2.817518 3.632527 15 H 3.559255 4.413798 3.670335 3.282258 3.911010 16 H 3.223526 4.066315 2.780643 3.629961 4.559767 6 7 8 9 10 6 C 0.000000 7 H 1.102300 0.000000 8 C 1.433835 2.179921 0.000000 9 H 2.151871 2.433378 1.106426 0.000000 10 H 2.288620 3.203293 1.107924 1.817105 0.000000 11 C 2.840111 3.625212 2.756505 3.656869 2.867767 12 H 3.719877 4.616164 3.474266 4.407213 3.243171 13 H 3.057532 3.606130 3.395038 4.238776 3.754185 14 C 2.459592 3.148200 1.787486 2.420903 2.045795 15 H 2.664985 2.967238 2.158754 2.373617 2.785576 16 H 3.235822 4.011160 2.156239 2.632801 1.880587 11 12 13 14 15 11 C 0.000000 12 H 1.101681 0.000000 13 H 1.097321 1.882473 0.000000 14 C 1.450901 2.202782 2.215290 0.000000 15 H 2.213140 3.113517 2.557395 1.105164 0.000000 16 H 2.125325 2.386252 3.100459 1.111016 1.904914 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 1.380680 -0.227199 0.610209 2 1 0 2.472076 -0.122849 0.564116 3 1 0 0.916740 0.150355 1.535319 4 6 0 0.733617 -1.169913 -0.240615 5 1 0 1.315013 -1.652969 -1.039394 6 6 0 -0.626765 -1.230052 -0.248058 7 1 0 -1.121940 -1.788801 -1.059024 8 6 0 -1.406204 -0.273050 0.481673 9 1 0 -2.500191 -0.344810 0.332609 10 1 0 -1.181667 0.178820 1.468027 11 6 0 0.692025 1.280548 -0.402684 12 1 0 1.279264 1.921427 0.274167 13 1 0 1.145771 0.998731 -1.361228 14 6 0 -0.748117 1.226509 -0.234811 15 1 0 -1.395567 1.164980 -1.128349 16 1 0 -1.080911 1.854053 0.619468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5297503 4.3538943 2.7513090 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9268420634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996735 -0.005773 -0.003377 -0.080459 Ang= -9.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107625071260 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014231012 0.001940643 -0.055456238 2 1 -0.001509462 0.000724518 0.003239901 3 1 -0.002752778 0.000712350 0.017121588 4 6 0.008259996 0.002151686 0.014205492 5 1 -0.002107465 -0.000956966 0.008046183 6 6 -0.007923845 0.009037790 0.004961127 7 1 0.003355842 -0.002641993 0.007346935 8 6 -0.022297062 -0.006974140 -0.049717527 9 1 -0.000718679 0.000866853 -0.003494255 10 1 -0.000576183 0.002944979 0.034164735 11 6 -0.019797424 -0.003410653 0.058414321 12 1 0.004158109 -0.000501667 -0.020660862 13 1 0.002879952 -0.001123473 -0.012337632 14 6 0.027407914 0.000739274 0.032140197 15 1 -0.005829596 -0.003853555 -0.016765492 16 1 0.003219670 0.000344355 -0.021208475 ------------------------------------------------------------------- Cartesian Forces: Max 0.058414321 RMS 0.017903988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018828232 RMS 0.005846798 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01205 -0.00064 0.00619 0.00976 0.01408 Eigenvalues --- 0.01605 0.01772 0.01969 0.02604 0.02784 Eigenvalues --- 0.03179 0.03608 0.03947 0.04203 0.04490 Eigenvalues --- 0.04747 0.04872 0.05181 0.05373 0.05942 Eigenvalues --- 0.07021 0.07225 0.09744 0.10244 0.11571 Eigenvalues --- 0.12470 0.13073 0.17759 0.30626 0.36308 Eigenvalues --- 0.36468 0.37061 0.37163 0.37677 0.38309 Eigenvalues --- 0.38679 0.39859 0.40268 0.46711 0.49392 Eigenvalues --- 0.55604 0.620461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 D24 D4 1 0.48397 0.28364 0.28233 0.27532 -0.26448 D3 D21 D41 D46 A20 1 -0.24662 0.22759 0.20800 -0.15267 -0.14627 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00185 -0.01225 -0.05260 -0.01205 2 R2 0.00083 -0.02031 0.00859 -0.00064 3 R3 0.07112 -0.06623 0.01004 0.00619 4 R4 -0.29717 0.48397 -0.00110 0.00976 5 R5 -0.00550 0.00696 -0.00189 0.01408 6 R6 -0.05429 0.02859 -0.00047 0.01605 7 R7 -0.00387 0.00403 -0.00097 0.01772 8 R8 0.08104 -0.04782 -0.00059 0.01969 9 R9 0.00392 -0.00572 -0.00168 0.02604 10 R10 0.00588 -0.01026 -0.00159 0.02784 11 R11 -0.34890 0.28364 0.00067 0.03179 12 R12 0.10085 -0.07997 -0.00181 0.03608 13 R13 0.00043 -0.01821 0.00586 0.03947 14 R14 -0.00233 -0.01551 -0.00371 0.04203 15 R15 0.08466 -0.07251 -0.00373 0.04490 16 R16 0.00264 -0.00962 -0.00031 0.04747 17 R17 0.00720 -0.01348 0.00099 0.04872 18 A1 -0.00515 0.01004 0.00115 0.05181 19 A2 -0.02536 0.03457 -0.00036 0.05373 20 A3 -0.00252 -0.05349 -0.00092 0.05942 21 A4 -0.01904 0.05422 0.00145 0.07021 22 A5 0.02167 -0.10398 0.00168 0.07225 23 A6 0.11353 -0.11124 -0.00636 0.09744 24 A7 -0.01327 0.00793 0.00091 0.10244 25 A8 -0.03696 0.03333 0.00039 0.11571 26 A9 0.03072 -0.03592 0.00054 0.12470 27 A10 0.01329 -0.02547 0.00404 0.13073 28 A11 -0.02222 0.02055 0.01108 0.17759 29 A12 -0.02375 -0.00829 -0.00157 0.30626 30 A13 -0.04927 0.02066 -0.00210 0.36308 31 A14 -0.01885 0.06103 -0.00050 0.36468 32 A15 0.12745 -0.06975 0.00056 0.37061 33 A16 -0.02927 0.00679 0.00097 0.37163 34 A17 -0.05554 -0.00412 0.00272 0.37677 35 A18 0.10732 -0.08907 0.00000 0.38309 36 A19 -0.07075 0.08621 -0.00280 0.38679 37 A20 0.09260 -0.14627 0.00169 0.39859 38 A21 0.05922 -0.09361 0.00045 0.40268 39 A22 -0.00183 -0.02758 0.00413 0.46711 40 A23 0.00620 -0.00652 0.00613 0.49392 41 A24 -0.03186 0.05193 0.00335 0.55604 42 A25 -0.02786 0.05059 -0.00400 0.62046 43 A26 0.00120 0.00146 0.000001000.00000 44 A27 0.10448 -0.07532 0.000001000.00000 45 A28 0.14698 -0.08743 0.000001000.00000 46 A29 -0.04402 0.03697 0.000001000.00000 47 A30 -0.08940 0.05079 0.000001000.00000 48 A31 -0.02242 0.01149 0.000001000.00000 49 A32 -0.09560 0.07534 0.000001000.00000 50 D1 -0.04022 0.06586 0.000001000.00000 51 D2 0.03980 0.04800 0.000001000.00000 52 D3 0.11661 -0.24662 0.000001000.00000 53 D4 0.19663 -0.26448 0.000001000.00000 54 D5 0.01972 -0.05608 0.000001000.00000 55 D6 0.09974 -0.07394 0.000001000.00000 56 D7 0.02047 0.00440 0.000001000.00000 57 D8 0.03496 -0.01520 0.000001000.00000 58 D9 0.02792 -0.00650 0.000001000.00000 59 D10 0.02134 -0.02543 0.000001000.00000 60 D11 0.03584 -0.04503 0.000001000.00000 61 D12 0.02880 -0.03633 0.000001000.00000 62 D13 0.00966 0.01642 0.000001000.00000 63 D14 0.02416 -0.00318 0.000001000.00000 64 D15 0.01712 0.00552 0.000001000.00000 65 D16 -0.15911 0.01334 0.000001000.00000 66 D17 -0.04890 0.05790 0.000001000.00000 67 D18 -0.07125 -0.01148 0.000001000.00000 68 D19 0.03895 0.03308 0.000001000.00000 69 D20 -0.07272 0.03083 0.000001000.00000 70 D21 -0.29906 0.22759 0.000001000.00000 71 D22 -0.06454 0.07016 0.000001000.00000 72 D23 0.02987 0.07856 0.000001000.00000 73 D24 -0.19648 0.27532 0.000001000.00000 74 D25 0.03804 0.11789 0.000001000.00000 75 D26 0.17344 -0.14553 0.000001000.00000 76 D27 -0.04935 0.04608 0.000001000.00000 77 D28 0.09353 -0.04174 0.000001000.00000 78 D29 0.10935 -0.04590 0.000001000.00000 79 D30 0.11182 -0.05051 0.000001000.00000 80 D31 0.10317 -0.02502 0.000001000.00000 81 D32 0.11899 -0.02918 0.000001000.00000 82 D33 0.12146 -0.03379 0.000001000.00000 83 D34 0.09682 0.00322 0.000001000.00000 84 D35 0.11264 -0.00094 0.000001000.00000 85 D36 0.11511 -0.00556 0.000001000.00000 86 D37 0.17627 -0.05866 0.000001000.00000 87 D38 -0.07602 0.03570 0.000001000.00000 88 D39 -0.18708 0.11003 0.000001000.00000 89 D40 0.05153 -0.04048 0.000001000.00000 90 D41 -0.17443 0.20800 0.000001000.00000 91 D42 -0.28548 0.28233 0.000001000.00000 92 D43 -0.04687 0.13182 0.000001000.00000 93 D44 -0.01640 -0.07649 0.000001000.00000 94 D45 -0.12746 -0.00217 0.000001000.00000 95 D46 0.11115 -0.15267 0.000001000.00000 96 D47 -0.10985 0.02951 0.000001000.00000 97 D48 0.13495 -0.12965 0.000001000.00000 RFO step: Lambda0=4.691561488D-02 Lambda=-1.37255644D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.04909404 RMS(Int)= 0.00347082 Iteration 2 RMS(Cart)= 0.00416118 RMS(Int)= 0.00107044 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00107042 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07368 0.00124 0.00000 -0.00523 -0.00523 2.06844 R2 2.08180 0.00087 0.00000 -0.00960 -0.00960 2.07220 R3 2.69331 0.00443 0.00000 -0.02900 -0.02969 2.66362 R4 3.67089 -0.01883 0.00000 0.22191 0.22233 3.89321 R5 2.07819 0.00015 0.00000 0.00396 0.00396 2.08216 R6 2.57330 -0.00862 0.00000 0.00325 0.00314 2.57644 R7 2.08305 -0.00048 0.00000 -0.00061 -0.00061 2.08244 R8 2.70956 0.00777 0.00000 -0.00893 -0.00842 2.70113 R9 2.09084 -0.00050 0.00000 -0.00223 -0.00223 2.08861 R10 2.09367 -0.00052 0.00000 -0.00458 -0.00414 2.08953 R11 3.37786 -0.01433 0.00000 0.08878 0.08715 3.46501 R12 3.55379 0.00830 0.00000 0.10033 0.10127 3.65506 R13 2.08188 0.00125 0.00000 -0.00793 -0.00793 2.07395 R14 2.07364 0.00088 0.00000 -0.00751 -0.00751 2.06612 R15 2.74181 0.00450 0.00000 -0.02550 -0.02547 2.71634 R16 2.08846 0.00041 0.00000 -0.00168 -0.00168 2.08678 R17 2.09952 -0.00190 0.00000 -0.00908 -0.00889 2.09062 A1 2.00593 0.00071 0.00000 0.00734 0.00341 2.00934 A2 2.08216 -0.00273 0.00000 0.01665 0.01480 2.09697 A3 1.83059 0.00098 0.00000 -0.04345 -0.04300 1.78759 A4 2.13744 -0.00331 0.00000 0.02199 0.01838 2.15582 A5 1.59336 0.00187 0.00000 -0.06413 -0.06440 1.52896 A6 1.61198 0.01136 0.00000 -0.01967 -0.01850 1.59348 A7 2.07616 0.00128 0.00000 0.00491 0.00584 2.08199 A8 2.07834 -0.00407 0.00000 0.00758 0.00588 2.08422 A9 2.09992 0.00209 0.00000 -0.01392 -0.01323 2.08669 A10 2.06597 0.00238 0.00000 -0.00072 -0.00079 2.06518 A11 2.10692 -0.00270 0.00000 -0.01234 -0.01339 2.09353 A12 2.05845 0.00055 0.00000 -0.00063 -0.00074 2.05770 A13 2.01046 -0.00220 0.00000 0.00870 0.00799 2.01845 A14 2.23336 -0.00429 0.00000 0.00485 0.00496 2.23832 A15 1.72723 0.00960 0.00000 -0.00853 -0.00779 1.71945 A16 1.92493 0.00059 0.00000 0.00959 0.00942 1.93435 A17 1.94382 -0.00359 0.00000 -0.02380 -0.02420 1.91962 A18 1.51084 0.00417 0.00000 -0.01466 -0.01578 1.49507 A19 1.54326 -0.00497 0.00000 -0.01697 -0.01803 1.52523 A20 1.51296 0.00951 0.00000 -0.06005 -0.06010 1.45286 A21 1.68057 0.00500 0.00000 -0.04801 -0.04609 1.63448 A22 1.83656 0.00077 0.00000 0.00325 0.00223 1.83879 A23 2.05519 0.00021 0.00000 -0.00303 -0.00647 2.04872 A24 2.07107 -0.00368 0.00000 0.02086 0.02003 2.09110 A25 2.09664 -0.00202 0.00000 0.01967 0.01791 2.11455 A26 2.02980 -0.00434 0.00000 -0.02845 -0.03025 1.99955 A27 1.63252 0.00705 0.00000 -0.00214 -0.00131 1.63121 A28 1.62619 0.00642 0.00000 -0.01046 -0.01032 1.61587 A29 2.08291 -0.00236 0.00000 0.00166 0.00139 2.08430 A30 1.94469 -0.00263 0.00000 0.02646 0.02695 1.97165 A31 2.06877 -0.00059 0.00000 -0.00317 -0.00368 2.06509 A32 1.43017 -0.00571 0.00000 -0.01840 -0.02061 1.40957 D1 -0.17466 -0.00381 0.00000 0.04912 0.04943 -0.12522 D2 -3.06178 -0.00109 0.00000 0.05740 0.05792 -3.00386 D3 -2.93969 0.01282 0.00000 -0.09686 -0.09720 -3.03690 D4 0.45636 0.01554 0.00000 -0.08858 -0.08872 0.36765 D5 1.71969 0.00358 0.00000 -0.00977 -0.00904 1.71065 D6 -1.16744 0.00630 0.00000 -0.00149 -0.00055 -1.16799 D7 -0.97076 -0.00051 0.00000 -0.03211 -0.03319 -1.00394 D8 1.08129 0.00056 0.00000 -0.04044 -0.04034 1.04095 D9 -3.04471 0.00061 0.00000 -0.03732 -0.03825 -3.08295 D10 1.05818 0.00096 0.00000 -0.05093 -0.05130 1.00688 D11 3.11023 0.00203 0.00000 -0.05926 -0.05846 3.05177 D12 -1.01577 0.00208 0.00000 -0.05615 -0.05636 -1.07213 D13 -3.08576 -0.00164 0.00000 -0.03400 -0.03512 -3.12088 D14 -1.03371 -0.00057 0.00000 -0.04233 -0.04227 -1.07598 D15 1.12347 -0.00052 0.00000 -0.03921 -0.04018 1.08330 D16 2.90456 -0.00356 0.00000 -0.03901 -0.03901 2.86555 D17 0.11025 -0.00445 0.00000 0.00531 0.00595 0.11620 D18 0.02098 -0.00066 0.00000 -0.03347 -0.03335 -0.01237 D19 -2.77334 -0.00155 0.00000 0.01084 0.01161 -2.76173 D20 3.04049 -0.00044 0.00000 0.04540 0.04429 3.08478 D21 -0.65006 -0.01328 0.00000 0.09981 0.09992 -0.55014 D22 0.96687 -0.00119 0.00000 0.07521 0.07442 1.04129 D23 0.24473 -0.00169 0.00000 0.08954 0.08905 0.33377 D24 2.83736 -0.01452 0.00000 0.14394 0.14468 2.98204 D25 -1.82889 -0.00244 0.00000 0.11934 0.11918 -1.70972 D26 2.03483 0.01504 0.00000 0.02346 0.02070 2.05553 D27 -1.63431 0.00208 0.00000 0.07560 0.07390 -1.56040 D28 -0.75877 0.00078 0.00000 -0.09135 -0.09176 -0.85053 D29 1.42853 0.00069 0.00000 -0.10288 -0.10327 1.32526 D30 -2.78010 0.00144 0.00000 -0.10734 -0.10809 -2.88820 D31 -2.88163 -0.00049 0.00000 -0.08650 -0.08677 -2.96840 D32 -0.69433 -0.00058 0.00000 -0.09803 -0.09828 -0.79261 D33 1.38023 0.00017 0.00000 -0.10249 -0.10311 1.27712 D34 1.47365 -0.00248 0.00000 -0.08908 -0.08924 1.38441 D35 -2.62223 -0.00257 0.00000 -0.10061 -0.10075 -2.72298 D36 -0.54768 -0.00183 0.00000 -0.10507 -0.10557 -0.65325 D37 -0.52174 0.00158 0.00000 -0.09950 -0.09954 -0.62129 D38 -0.21011 0.00062 0.00000 0.08621 0.08531 -0.12480 D39 -2.14569 -0.00384 0.00000 0.11040 0.10954 -2.03616 D40 1.62397 0.00460 0.00000 0.07424 0.07216 1.69613 D41 -1.86152 -0.00990 0.00000 0.14878 0.14922 -1.71231 D42 2.48608 -0.01435 0.00000 0.17297 0.17344 2.65952 D43 -0.02745 -0.00592 0.00000 0.13681 0.13607 0.10862 D44 1.65412 0.00644 0.00000 0.03775 0.03746 1.69159 D45 -0.28146 0.00199 0.00000 0.06194 0.06169 -0.21977 D46 -2.79499 0.01042 0.00000 0.02578 0.02432 -2.77067 D47 -1.77815 0.00296 0.00000 0.07575 0.07546 -1.70269 D48 1.98586 0.01202 0.00000 0.03812 0.03668 2.02255 Item Value Threshold Converged? Maximum Force 0.018828 0.000450 NO RMS Force 0.005847 0.000300 NO Maximum Displacement 0.159290 0.001800 NO RMS Displacement 0.050143 0.001200 NO Predicted change in Energy= 1.526959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849857 -0.403219 0.712404 2 1 0 -2.935200 -0.375063 0.573381 3 1 0 -1.420585 -1.406072 0.824042 4 6 0 -1.141076 0.782469 0.992652 5 1 0 -1.669320 1.748576 0.952318 6 6 0 0.222111 0.761196 1.003021 7 1 0 0.760397 1.721722 0.958373 8 6 0 0.920580 -0.416578 0.593005 9 1 0 2.022850 -0.337441 0.575623 10 1 0 0.603636 -1.470945 0.695489 11 6 0 -1.154849 -0.415838 -1.226984 12 1 0 -1.772667 -1.319520 -1.305332 13 1 0 -1.626220 0.538725 -1.476031 14 6 0 0.273611 -0.533957 -1.118646 15 1 0 0.915266 0.285017 -1.488766 16 1 0 0.630848 -1.574435 -1.235723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094573 0.000000 3 H 1.096563 1.849289 0.000000 4 C 1.409527 2.175902 2.212751 0.000000 5 H 2.172642 2.501177 3.167037 1.101830 0.000000 6 C 2.394446 3.382941 2.725350 1.363393 2.134245 7 H 3.374804 4.266400 3.815472 2.121078 2.429873 8 C 2.773041 3.856054 2.552162 2.418235 3.394787 9 H 3.875680 4.958194 3.613991 3.382092 4.257404 10 H 2.675808 3.706646 2.029336 2.865345 3.949380 11 C 2.060199 2.532316 2.293009 2.522482 3.114278 12 H 2.217391 2.402716 2.160020 3.177735 3.810627 13 H 2.393015 2.597793 3.019083 2.527682 2.713389 14 C 2.806947 3.631070 2.721199 2.862149 3.643326 15 H 3.600656 4.417493 3.696629 3.260896 3.844604 16 H 3.364646 4.174691 2.911934 3.695994 4.595726 6 7 8 9 10 6 C 0.000000 7 H 1.101978 0.000000 8 C 1.429379 2.175196 0.000000 9 H 2.152285 2.445493 1.105244 0.000000 10 H 2.285298 3.207304 1.105733 1.820266 0.000000 11 C 2.873039 3.607370 2.760393 3.654218 2.810947 12 H 3.692833 4.559597 3.416514 4.348382 3.110150 13 H 3.100246 3.608565 3.417558 4.276992 3.704933 14 C 2.486271 3.104682 1.833602 2.443154 2.068320 15 H 2.629870 2.841935 2.196824 2.424025 2.819838 16 H 3.261014 3.961753 2.183764 2.597846 1.934175 11 12 13 14 15 11 C 0.000000 12 H 1.097487 0.000000 13 H 1.093346 1.871807 0.000000 14 C 1.437424 2.199822 2.210820 0.000000 15 H 2.201160 3.135789 2.554149 1.104277 0.000000 16 H 2.128646 2.417997 3.101217 1.106309 1.898021 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 1.432949 0.030123 0.609172 2 1 0 2.450948 0.424221 0.528824 3 1 0 0.895866 0.310566 1.523144 4 6 0 0.989538 -0.971482 -0.277924 5 1 0 1.632528 -1.266581 -1.122620 6 6 0 -0.323958 -1.336918 -0.272785 7 1 0 -0.709775 -1.912996 -1.129310 8 6 0 -1.263694 -0.610448 0.522362 9 1 0 -2.317286 -0.931494 0.430497 10 1 0 -1.091922 -0.096290 1.486095 11 6 0 0.325109 1.459896 -0.377163 12 1 0 0.768253 2.131851 0.368880 13 1 0 0.864622 1.328460 -1.319000 14 6 0 -1.043555 1.042710 -0.239677 15 1 0 -1.623212 0.778114 -1.141572 16 1 0 -1.568360 1.550865 0.591152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456714 4.2704251 2.7157243 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4792421430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992814 -0.012424 -0.007629 -0.118777 Ang= -13.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.122066583395 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007455402 0.004269797 -0.043367978 2 1 -0.002862844 0.000862374 0.003757008 3 1 -0.001634380 -0.001284322 0.016630838 4 6 -0.002843840 0.001054390 0.009149253 5 1 -0.002290330 -0.001407017 0.008000632 6 6 0.004032245 -0.000741248 -0.002030924 7 1 0.003855066 -0.002188287 0.009079822 8 6 -0.013976974 0.002041025 -0.038405757 9 1 -0.000348762 0.000753730 -0.003225947 10 1 -0.001698682 0.002089597 0.031045231 11 6 -0.006286448 -0.001708727 0.045154875 12 1 0.002707476 -0.002618685 -0.018212319 13 1 0.002150865 0.000494344 -0.010054371 14 6 0.012011853 0.001648316 0.023925739 15 1 -0.004194850 -0.003113927 -0.013830791 16 1 0.003924205 -0.000151359 -0.017615311 ------------------------------------------------------------------- Cartesian Forces: Max 0.045154875 RMS 0.013692601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013897936 RMS 0.004539721 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02816 0.00143 0.00968 0.00991 0.01408 Eigenvalues --- 0.01659 0.01831 0.02019 0.02597 0.02776 Eigenvalues --- 0.03168 0.03570 0.03954 0.04202 0.04485 Eigenvalues --- 0.04744 0.04857 0.05161 0.05363 0.05933 Eigenvalues --- 0.07027 0.07200 0.09618 0.10150 0.11494 Eigenvalues --- 0.12399 0.12964 0.17338 0.30401 0.36071 Eigenvalues --- 0.36444 0.37060 0.37162 0.37667 0.38293 Eigenvalues --- 0.38644 0.39833 0.40254 0.46644 0.49255 Eigenvalues --- 0.55538 0.619611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 D4 D24 1 0.54059 0.30291 0.28512 -0.23370 0.23268 D41 D21 D3 A20 D43 1 0.20910 0.20327 -0.20135 -0.14252 0.13825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00381 -0.00898 -0.03653 -0.02816 2 R2 -0.00230 -0.01708 0.01030 0.00143 3 R3 0.07171 -0.07580 0.00612 0.00968 4 R4 -0.25743 0.54059 0.01204 0.00991 5 R5 -0.00433 0.00606 -0.00243 0.01408 6 R6 -0.06398 0.05093 -0.00017 0.01659 7 R7 -0.00421 0.00462 -0.00012 0.01831 8 R8 0.09158 -0.06277 -0.00072 0.02019 9 R9 0.00462 -0.00598 -0.00337 0.02597 10 R10 0.00521 -0.00954 -0.00305 0.02776 11 R11 -0.37836 0.30291 -0.00097 0.03168 12 R12 0.15086 0.00059 -0.00218 0.03570 13 R13 -0.00208 -0.01718 0.00339 0.03954 14 R14 -0.00535 -0.01193 -0.00137 0.04202 15 R15 0.08969 -0.09101 -0.00258 0.04485 16 R16 0.00328 -0.00977 -0.00176 0.04744 17 R17 0.00571 -0.01169 0.00042 0.04857 18 A1 -0.00134 -0.00797 0.00007 0.05161 19 A2 -0.01711 0.02849 0.00102 0.05363 20 A3 -0.02274 -0.03770 -0.00443 0.05933 21 A4 -0.00429 0.03516 -0.00192 0.07027 22 A5 -0.00642 -0.09554 -0.00079 0.07200 23 A6 0.12603 -0.11426 -0.00569 0.09618 24 A7 -0.01474 0.00822 0.00839 0.10150 25 A8 -0.04146 0.04450 -0.00048 0.11494 26 A9 0.03066 -0.04356 0.00106 0.12399 27 A10 0.01279 -0.03358 0.00269 0.12964 28 A11 -0.03424 0.03662 0.01062 0.17338 29 A12 -0.03179 -0.01079 0.00040 0.30401 30 A13 -0.05219 0.03156 -0.00028 0.36071 31 A14 -0.01250 0.03177 -0.00181 0.36444 32 A15 0.14497 -0.06812 0.00023 0.37060 33 A16 -0.02892 0.00786 -0.00007 0.37162 34 A17 -0.07464 -0.00995 -0.00060 0.37667 35 A18 0.11925 -0.07171 0.00149 0.38293 36 A19 -0.08741 0.05663 0.00160 0.38644 37 A20 0.08302 -0.14252 0.00216 0.39833 38 A21 0.04973 -0.10426 0.00412 0.40254 39 A22 -0.00581 -0.00415 -0.00180 0.46644 40 A23 0.01477 -0.02527 -0.00565 0.49255 41 A24 -0.02573 0.05432 0.00002 0.55538 42 A25 -0.02024 0.03329 0.00232 0.61961 43 A26 -0.00932 -0.00034 0.000001000.00000 44 A27 0.12064 -0.06934 0.000001000.00000 45 A28 0.16776 -0.08790 0.000001000.00000 46 A29 -0.04566 0.02473 0.000001000.00000 47 A30 -0.09204 0.06475 0.000001000.00000 48 A31 -0.02355 0.00038 0.000001000.00000 49 A32 -0.11802 0.06393 0.000001000.00000 50 D1 -0.03788 0.09734 0.000001000.00000 51 D2 0.06606 0.06500 0.000001000.00000 52 D3 0.08475 -0.20135 0.000001000.00000 53 D4 0.18869 -0.23370 0.000001000.00000 54 D5 0.00902 -0.01109 0.000001000.00000 55 D6 0.11296 -0.04343 0.000001000.00000 56 D7 0.01310 -0.01684 0.000001000.00000 57 D8 0.02388 -0.03336 0.000001000.00000 58 D9 0.01927 -0.03771 0.000001000.00000 59 D10 0.00898 -0.04856 0.000001000.00000 60 D11 0.01977 -0.06508 0.000001000.00000 61 D12 0.01515 -0.06943 0.000001000.00000 62 D13 0.00026 -0.00929 0.000001000.00000 63 D14 0.01104 -0.02582 0.000001000.00000 64 D15 0.00643 -0.03017 0.000001000.00000 65 D16 -0.21354 0.03511 0.000001000.00000 66 D17 -0.05714 0.05954 0.000001000.00000 67 D18 -0.10237 -0.00524 0.000001000.00000 68 D19 0.05402 0.01918 0.000001000.00000 69 D20 -0.05129 0.02186 0.000001000.00000 70 D21 -0.29639 0.20327 0.000001000.00000 71 D22 -0.03060 0.06254 0.000001000.00000 72 D23 0.09461 0.05127 0.000001000.00000 73 D24 -0.15049 0.23268 0.000001000.00000 74 D25 0.11530 0.09195 0.000001000.00000 75 D26 0.22497 -0.12294 0.000001000.00000 76 D27 -0.01631 0.05654 0.000001000.00000 77 D28 0.05368 -0.03809 0.000001000.00000 78 D29 0.06889 -0.05080 0.000001000.00000 79 D30 0.07107 -0.06448 0.000001000.00000 80 D31 0.06762 -0.03475 0.000001000.00000 81 D32 0.08282 -0.04747 0.000001000.00000 82 D33 0.08500 -0.06115 0.000001000.00000 83 D34 0.05966 -0.01675 0.000001000.00000 84 D35 0.07486 -0.02947 0.000001000.00000 85 D36 0.07704 -0.04315 0.000001000.00000 86 D37 0.16212 -0.09247 0.000001000.00000 87 D38 -0.04488 0.05297 0.000001000.00000 88 D39 -0.16780 0.12899 0.000001000.00000 89 D40 0.10312 -0.01788 0.000001000.00000 90 D41 -0.13276 0.20910 0.000001000.00000 91 D42 -0.25568 0.28512 0.000001000.00000 92 D43 0.01524 0.13825 0.000001000.00000 93 D44 0.00431 -0.06542 0.000001000.00000 94 D45 -0.11861 0.01060 0.000001000.00000 95 D46 0.15231 -0.13627 0.000001000.00000 96 D47 -0.09034 0.04018 0.000001000.00000 97 D48 0.18509 -0.11353 0.000001000.00000 RFO step: Lambda0=2.506959641D-02 Lambda=-1.62252306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.04382414 RMS(Int)= 0.00145072 Iteration 2 RMS(Cart)= 0.00154414 RMS(Int)= 0.00057952 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00057952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06844 0.00238 0.00000 -0.00036 -0.00036 2.06808 R2 2.07220 0.00223 0.00000 -0.00360 -0.00360 2.06860 R3 2.66362 0.00124 0.00000 -0.02924 -0.02943 2.63419 R4 3.89321 -0.00990 0.00000 0.20408 0.20436 4.09757 R5 2.08216 -0.00043 0.00000 0.00242 0.00242 2.08458 R6 2.57644 0.00400 0.00000 0.02441 0.02473 2.60117 R7 2.08244 -0.00039 0.00000 0.00125 0.00125 2.08368 R8 2.70113 -0.00063 0.00000 -0.02268 -0.02223 2.67890 R9 2.08861 -0.00024 0.00000 -0.00216 -0.00216 2.08645 R10 2.08953 -0.00074 0.00000 -0.00148 -0.00102 2.08852 R11 3.46501 -0.00942 0.00000 0.09107 0.09001 3.55501 R12 3.65506 0.00868 0.00000 0.14274 0.14296 3.79802 R13 2.07395 0.00193 0.00000 -0.00477 -0.00477 2.06918 R14 2.06612 0.00179 0.00000 -0.00113 -0.00113 2.06499 R15 2.71634 -0.00102 0.00000 -0.03743 -0.03779 2.67855 R16 2.08678 -0.00011 0.00000 -0.00114 -0.00114 2.08564 R17 2.09062 -0.00023 0.00000 -0.00499 -0.00486 2.08576 A1 2.00934 0.00062 0.00000 -0.00564 -0.00646 2.00288 A2 2.09697 -0.00113 0.00000 0.01067 0.01039 2.10735 A3 1.78759 0.00365 0.00000 -0.01417 -0.01417 1.77342 A4 2.15582 -0.00231 0.00000 0.00896 0.00769 2.16350 A5 1.52896 0.00259 0.00000 -0.02981 -0.02938 1.49958 A6 1.59348 0.00624 0.00000 -0.01903 -0.01907 1.57441 A7 2.08199 0.00034 0.00000 0.00137 0.00138 2.08337 A8 2.08422 -0.00264 0.00000 0.02674 0.02614 2.11036 A9 2.08669 0.00184 0.00000 -0.02085 -0.02077 2.06592 A10 2.06518 0.00146 0.00000 -0.01184 -0.01211 2.05307 A11 2.09353 -0.00067 0.00000 0.01996 0.02012 2.11365 A12 2.05770 -0.00029 0.00000 -0.00415 -0.00411 2.05359 A13 2.01845 -0.00097 0.00000 0.02173 0.02153 2.03998 A14 2.23832 -0.00397 0.00000 -0.02880 -0.02885 2.20947 A15 1.71945 0.00623 0.00000 -0.00692 -0.00564 1.71380 A16 1.93435 0.00074 0.00000 0.01230 0.01271 1.94706 A17 1.91962 -0.00219 0.00000 -0.01935 -0.01999 1.89963 A18 1.49507 0.00399 0.00000 0.00778 0.00685 1.50192 A19 1.52523 -0.00438 0.00000 -0.03876 -0.03894 1.48629 A20 1.45286 0.00677 0.00000 -0.03815 -0.03809 1.41477 A21 1.63448 0.00355 0.00000 -0.05044 -0.04955 1.58493 A22 1.83879 0.00262 0.00000 0.02766 0.02666 1.86545 A23 2.04872 0.00106 0.00000 -0.00981 -0.01169 2.03702 A24 2.09110 -0.00195 0.00000 0.02415 0.02431 2.11541 A25 2.11455 -0.00233 0.00000 0.00073 0.00041 2.11496 A26 1.99955 -0.00167 0.00000 -0.01239 -0.01412 1.98543 A27 1.63121 0.00489 0.00000 -0.00470 -0.00378 1.62743 A28 1.61587 0.00415 0.00000 -0.01428 -0.01410 1.60177 A29 2.08430 -0.00213 0.00000 -0.00901 -0.00923 2.07508 A30 1.97165 -0.00162 0.00000 0.03941 0.04000 2.01165 A31 2.06509 -0.00050 0.00000 -0.01365 -0.01412 2.05096 A32 1.40957 -0.00426 0.00000 -0.01481 -0.01626 1.39331 D1 -0.12522 -0.00288 0.00000 0.08395 0.08403 -0.04119 D2 -3.00386 -0.00121 0.00000 0.05627 0.05623 -2.94763 D3 -3.03690 0.01223 0.00000 0.00937 0.00920 -3.02769 D4 0.36765 0.01390 0.00000 -0.01832 -0.01860 0.34905 D5 1.71065 0.00499 0.00000 0.05773 0.05750 1.76815 D6 -1.16799 0.00666 0.00000 0.03005 0.02970 -1.13829 D7 -1.00394 -0.00057 0.00000 -0.04842 -0.04906 -1.05300 D8 1.04095 0.00021 0.00000 -0.05365 -0.05317 0.98778 D9 -3.08295 -0.00028 0.00000 -0.06448 -0.06484 3.13539 D10 1.00688 0.00085 0.00000 -0.06169 -0.06230 0.94458 D11 3.05177 0.00163 0.00000 -0.06692 -0.06642 2.98536 D12 -1.07213 0.00115 0.00000 -0.07775 -0.07808 -1.15021 D13 -3.12088 -0.00168 0.00000 -0.05204 -0.05282 3.10949 D14 -1.07598 -0.00090 0.00000 -0.05726 -0.05694 -1.13292 D15 1.08330 -0.00139 0.00000 -0.06809 -0.06860 1.01470 D16 2.86555 -0.00150 0.00000 0.02458 0.02405 2.88961 D17 0.11620 -0.00284 0.00000 0.01448 0.01399 0.13019 D18 -0.01237 0.00041 0.00000 -0.00658 -0.00676 -0.01913 D19 -2.76173 -0.00094 0.00000 -0.01669 -0.01682 -2.77854 D20 3.08478 -0.00092 0.00000 0.00435 0.00388 3.08866 D21 -0.55014 -0.01116 0.00000 0.02280 0.02265 -0.52749 D22 1.04129 -0.00177 0.00000 0.02254 0.02232 1.06361 D23 0.33377 -0.00264 0.00000 -0.00398 -0.00442 0.32935 D24 2.98204 -0.01289 0.00000 0.01447 0.01435 2.99638 D25 -1.70972 -0.00349 0.00000 0.01420 0.01402 -1.69570 D26 2.05553 0.01117 0.00000 0.02976 0.02816 2.08368 D27 -1.56040 0.00101 0.00000 0.05033 0.04887 -1.51153 D28 -0.85053 0.00096 0.00000 -0.03658 -0.03655 -0.88709 D29 1.32526 0.00075 0.00000 -0.05473 -0.05474 1.27052 D30 -2.88820 0.00105 0.00000 -0.07018 -0.07043 -2.95863 D31 -2.96840 -0.00030 0.00000 -0.05000 -0.05022 -3.01862 D32 -0.79261 -0.00051 0.00000 -0.06815 -0.06841 -0.86101 D33 1.27712 -0.00021 0.00000 -0.08360 -0.08410 1.19302 D34 1.38441 -0.00240 0.00000 -0.06483 -0.06495 1.31946 D35 -2.72298 -0.00261 0.00000 -0.08298 -0.08314 -2.80612 D36 -0.65325 -0.00232 0.00000 -0.09843 -0.09883 -0.75208 D37 -0.62129 0.00076 0.00000 -0.08680 -0.08646 -0.70775 D38 -0.12480 -0.00005 0.00000 0.06542 0.06548 -0.05932 D39 -2.03616 -0.00386 0.00000 0.08730 0.08712 -1.94904 D40 1.69613 0.00320 0.00000 0.06383 0.06296 1.75909 D41 -1.71231 -0.00905 0.00000 0.08786 0.08822 -1.62408 D42 2.65952 -0.01286 0.00000 0.10974 0.10986 2.76938 D43 0.10862 -0.00580 0.00000 0.08627 0.08570 0.19432 D44 1.69159 0.00517 0.00000 0.02199 0.02217 1.71376 D45 -0.21977 0.00136 0.00000 0.04387 0.04382 -0.17596 D46 -2.77067 0.00842 0.00000 0.02041 0.01965 -2.75102 D47 -1.70269 0.00071 0.00000 0.04459 0.04420 -1.65849 D48 2.02255 0.00827 0.00000 0.01998 0.01894 2.04149 Item Value Threshold Converged? Maximum Force 0.013898 0.000450 NO RMS Force 0.004540 0.000300 NO Maximum Displacement 0.167287 0.001800 NO RMS Displacement 0.044209 0.001200 NO Predicted change in Energy= 3.297736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894192 -0.377431 0.762139 2 1 0 -2.972719 -0.318869 0.586007 3 1 0 -1.501322 -1.393784 0.866786 4 6 0 -1.148544 0.774651 1.006736 5 1 0 -1.648398 1.757731 0.983203 6 6 0 0.227503 0.740360 1.003591 7 1 0 0.762958 1.703219 0.958861 8 6 0 0.930136 -0.422817 0.599910 9 1 0 2.031989 -0.356979 0.574910 10 1 0 0.588058 -1.468565 0.704072 11 6 0 -1.124798 -0.454787 -1.263631 12 1 0 -1.738272 -1.361613 -1.279876 13 1 0 -1.628781 0.483651 -1.507414 14 6 0 0.287448 -0.525233 -1.165167 15 1 0 0.889088 0.337000 -1.500843 16 1 0 0.719372 -1.531897 -1.300458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094381 0.000000 3 H 1.094656 1.843716 0.000000 4 C 1.393956 2.168043 2.201397 0.000000 5 H 2.160602 2.494765 3.157092 1.103111 0.000000 6 C 2.410259 3.396728 2.749931 1.376478 2.134120 7 H 3.380570 4.264170 3.837561 2.125646 2.412096 8 C 2.829348 3.904263 2.631727 2.433176 3.398609 9 H 3.930696 5.004864 3.693838 3.403358 4.264264 10 H 2.712105 3.743644 2.097040 2.852965 3.935561 11 C 2.168340 2.618100 2.358424 2.581986 3.196507 12 H 2.272169 2.468338 2.159940 3.184337 3.854855 13 H 2.441880 2.613928 3.029494 2.576094 2.797649 14 C 2.914775 3.706466 2.843047 2.910144 3.684416 15 H 3.657615 4.438317 3.783562 3.260588 3.824630 16 H 3.523892 4.319921 3.106043 3.759311 4.652214 6 7 8 9 10 6 C 0.000000 7 H 1.102638 0.000000 8 C 1.417615 2.162597 0.000000 9 H 2.155014 2.449954 1.104101 0.000000 10 H 2.258110 3.186805 1.105195 1.826812 0.000000 11 C 2.897825 3.627684 2.774268 3.654463 2.798835 12 H 3.673797 4.545470 3.396371 4.320230 3.059297 13 H 3.133183 3.645583 3.436649 4.294644 3.690012 14 C 2.511738 3.115061 1.881232 2.469737 2.115253 15 H 2.621561 2.816489 2.234317 2.469126 2.865717 16 H 3.273183 3.946188 2.210402 2.573014 2.009824 11 12 13 14 15 11 C 0.000000 12 H 1.094965 0.000000 13 H 1.092746 1.862461 0.000000 14 C 1.417426 2.194592 2.192468 0.000000 15 H 2.176908 3.136420 2.522144 1.103673 0.000000 16 H 2.135997 2.463622 3.101465 1.103736 1.887256 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 1.475309 0.287899 0.582949 2 1 0 2.372496 0.899855 0.447905 3 1 0 0.937657 0.463196 1.520217 4 6 0 1.177054 -0.744944 -0.304403 5 1 0 1.834664 -0.918894 -1.172818 6 6 0 -0.050587 -1.366979 -0.278660 7 1 0 -0.322973 -1.996784 -1.141773 8 6 0 -1.101730 -0.879170 0.537900 9 1 0 -2.072539 -1.400146 0.466120 10 1 0 -0.995469 -0.349374 1.501997 11 6 0 -0.043260 1.530181 -0.340297 12 1 0 0.286342 2.219190 0.444291 13 1 0 0.518704 1.547717 -1.277305 14 6 0 -1.270103 0.828372 -0.233453 15 1 0 -1.741786 0.436217 -1.150963 16 1 0 -1.937199 1.166864 0.578113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4274819 4.0968989 2.6326412 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7207593250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994377 -0.008987 -0.010261 -0.105018 Ang= -12.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.124917361506 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0058 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 0.007920488 0.006836808 -0.028704621 2 1 -0.002615279 0.001283205 0.003166105 3 1 0.000593178 -0.001124699 0.012044987 4 6 -0.005340747 -0.003175271 0.005994467 5 1 -0.001857221 -0.001342651 0.006200015 6 6 0.008169202 -0.005746352 -0.005193266 7 1 0.003051637 -0.001696417 0.008393636 8 6 -0.013313302 0.006508195 -0.017363351 9 1 -0.000680054 0.001122310 -0.003309845 10 1 -0.001907136 0.002264898 0.023562564 11 6 0.002199829 -0.000573289 0.029461133 12 1 0.002127859 -0.003609229 -0.013398309 13 1 0.001010619 0.001014411 -0.006744886 14 6 -0.000241162 0.001051986 0.008199159 15 1 -0.002087748 -0.002319839 -0.009879531 16 1 0.002969839 -0.000494065 -0.012428256 ------------------------------------------------------------------- Cartesian Forces: Max 0.029461133 RMS 0.009106967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010137724 RMS 0.003564192 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04406 0.00467 0.00960 0.01152 0.01608 Eigenvalues --- 0.01708 0.01829 0.02076 0.02577 0.02765 Eigenvalues --- 0.03241 0.03595 0.03965 0.04197 0.04514 Eigenvalues --- 0.04740 0.04856 0.05149 0.05365 0.05895 Eigenvalues --- 0.07015 0.07187 0.09508 0.10103 0.11606 Eigenvalues --- 0.12451 0.12970 0.16918 0.30250 0.35834 Eigenvalues --- 0.36430 0.37060 0.37162 0.37672 0.38274 Eigenvalues --- 0.38615 0.39810 0.40240 0.46639 0.49163 Eigenvalues --- 0.55556 0.618721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 D4 D41 1 0.54520 0.37165 0.27762 -0.21522 0.20243 D24 D21 D3 D46 D39 1 0.18878 0.18701 -0.16981 -0.14156 0.13228 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00412 -0.00561 -0.01794 -0.04406 2 R2 -0.00395 -0.01215 0.00490 0.00467 3 R3 0.06291 -0.09372 0.00471 0.00960 4 R4 -0.18174 0.54520 0.01296 0.01152 5 R5 -0.00334 0.00540 0.00751 0.01608 6 R6 -0.05997 0.05718 0.00646 0.01708 7 R7 -0.00375 0.00361 0.00062 0.01829 8 R8 0.08809 -0.09027 0.00260 0.02076 9 R9 0.00434 -0.00726 -0.00343 0.02577 10 R10 0.00569 -0.01110 -0.00237 0.02765 11 R11 -0.36968 0.37165 -0.00188 0.03241 12 R12 0.22718 0.08246 -0.00068 0.03595 13 R13 -0.00424 -0.01292 0.00236 0.03965 14 R14 -0.00616 -0.00867 0.00073 0.04197 15 R15 0.08126 -0.11370 0.00169 0.04514 16 R16 0.00334 -0.01157 0.00215 0.04740 17 R17 0.00454 -0.01389 0.00127 0.04856 18 A1 -0.00401 -0.00825 -0.00015 0.05149 19 A2 -0.01076 0.02254 0.00018 0.05365 20 A3 -0.03124 -0.03799 -0.00456 0.05895 21 A4 0.00302 0.01834 -0.00171 0.07015 22 A5 -0.02416 -0.09667 -0.00025 0.07187 23 A6 0.12710 -0.08284 -0.00571 0.09508 24 A7 -0.01247 0.00826 0.00389 0.10103 25 A8 -0.03588 0.03891 -0.00281 0.11606 26 A9 0.02651 -0.03691 0.00330 0.12451 27 A10 0.01063 -0.02685 0.00523 0.12970 28 A11 -0.03129 0.02336 0.01491 0.16918 29 A12 -0.03477 0.00495 0.00020 0.30250 30 A13 -0.04636 0.03252 0.00020 0.35834 31 A14 -0.02555 0.01978 -0.00044 0.36430 32 A15 0.15564 -0.04820 0.00025 0.37060 33 A16 -0.02384 0.01396 -0.00060 0.37162 34 A17 -0.08943 -0.03191 -0.00135 0.37672 35 A18 0.13458 -0.06925 0.00387 0.38274 36 A19 -0.11135 0.04811 0.00327 0.38615 37 A20 0.07002 -0.12609 0.00262 0.39810 38 A21 0.03073 -0.09794 0.00505 0.40240 39 A22 0.00479 -0.01085 -0.00593 0.46639 40 A23 0.01631 -0.03574 -0.01013 0.49163 41 A24 -0.01544 0.04471 -0.00136 0.55556 42 A25 -0.01998 0.03397 -0.00374 0.61872 43 A26 -0.01802 -0.01746 0.000001000.00000 44 A27 0.12914 -0.06623 0.000001000.00000 45 A28 0.17283 -0.08844 0.000001000.00000 46 A29 -0.05018 0.03776 0.000001000.00000 47 A30 -0.07779 0.06401 0.000001000.00000 48 A31 -0.02803 -0.00966 0.000001000.00000 49 A32 -0.13330 0.06043 0.000001000.00000 50 D1 -0.00652 0.09577 0.000001000.00000 51 D2 0.09730 0.05036 0.000001000.00000 52 D3 0.08969 -0.16981 0.000001000.00000 53 D4 0.19351 -0.21522 0.000001000.00000 54 D5 0.03315 0.00378 0.000001000.00000 55 D6 0.13697 -0.04163 0.000001000.00000 56 D7 -0.00699 -0.02334 0.000001000.00000 57 D8 -0.00013 -0.03495 0.000001000.00000 58 D9 -0.00900 -0.03740 0.000001000.00000 59 D10 -0.01622 -0.05102 0.000001000.00000 60 D11 -0.00936 -0.06262 0.000001000.00000 61 D12 -0.01823 -0.06507 0.000001000.00000 62 D13 -0.02276 -0.02145 0.000001000.00000 63 D14 -0.01590 -0.03305 0.000001000.00000 64 D15 -0.02478 -0.03550 0.000001000.00000 65 D16 -0.22358 0.04685 0.000001000.00000 66 D17 -0.05488 0.04193 0.000001000.00000 67 D18 -0.11576 -0.00393 0.000001000.00000 68 D19 0.05294 -0.00885 0.000001000.00000 69 D20 -0.04851 0.01189 0.000001000.00000 70 D21 -0.30261 0.18701 0.000001000.00000 71 D22 -0.02166 0.06727 0.000001000.00000 72 D23 0.11068 0.01366 0.000001000.00000 73 D24 -0.14342 0.18878 0.000001000.00000 74 D25 0.13754 0.06904 0.000001000.00000 75 D26 0.25806 -0.09665 0.000001000.00000 76 D27 0.01004 0.07490 0.000001000.00000 77 D28 0.03228 -0.04900 0.000001000.00000 78 D29 0.04117 -0.04936 0.000001000.00000 79 D30 0.03527 -0.07044 0.000001000.00000 80 D31 0.04199 -0.04952 0.000001000.00000 81 D32 0.05088 -0.04988 0.000001000.00000 82 D33 0.04498 -0.07096 0.000001000.00000 83 D34 0.02688 -0.03887 0.000001000.00000 84 D35 0.03578 -0.03923 0.000001000.00000 85 D36 0.02988 -0.06031 0.000001000.00000 86 D37 0.13559 -0.11153 0.000001000.00000 87 D38 -0.01486 0.05708 0.000001000.00000 88 D39 -0.13881 0.13228 0.000001000.00000 89 D40 0.14503 -0.02681 0.000001000.00000 90 D41 -0.09764 0.20243 0.000001000.00000 91 D42 -0.22159 0.27762 0.000001000.00000 92 D43 0.06225 0.11854 0.000001000.00000 93 D44 0.01804 -0.05767 0.000001000.00000 94 D45 -0.10591 0.01752 0.000001000.00000 95 D46 0.17793 -0.14156 0.000001000.00000 96 D47 -0.07533 0.05943 0.000001000.00000 97 D48 0.21161 -0.11297 0.000001000.00000 RFO step: Lambda0=6.380502666D-03 Lambda=-1.51766298D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.03822918 RMS(Int)= 0.00103008 Iteration 2 RMS(Cart)= 0.00110904 RMS(Int)= 0.00051216 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00051216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06808 0.00214 0.00000 0.00354 0.00354 2.07162 R2 2.06860 0.00241 0.00000 0.00365 0.00365 2.07225 R3 2.63419 -0.00475 0.00000 -0.03193 -0.03243 2.60176 R4 4.09757 -0.00398 0.00000 0.09881 0.09916 4.19673 R5 2.08458 -0.00049 0.00000 0.00064 0.00064 2.08521 R6 2.60117 0.00284 0.00000 0.01700 0.01676 2.61793 R7 2.08368 -0.00034 0.00000 -0.00059 -0.00059 2.08310 R8 2.67890 -0.00828 0.00000 -0.04098 -0.04076 2.63815 R9 2.08645 -0.00054 0.00000 -0.00320 -0.00320 2.08325 R10 2.08852 -0.00103 0.00000 -0.00287 -0.00242 2.08610 R11 3.55501 -0.00052 0.00000 0.13844 0.13740 3.69242 R12 3.79802 0.00870 0.00000 0.20921 0.20961 4.00762 R13 2.06918 0.00200 0.00000 0.00235 0.00235 2.07154 R14 2.06499 0.00191 0.00000 0.00324 0.00324 2.06823 R15 2.67855 -0.00728 0.00000 -0.03985 -0.03963 2.63891 R16 2.08564 0.00005 0.00000 -0.00352 -0.00352 2.08212 R17 2.08576 -0.00053 0.00000 -0.00661 -0.00631 2.07945 A1 2.00288 0.00134 0.00000 0.00161 0.00155 2.00443 A2 2.10735 -0.00098 0.00000 0.00426 0.00444 2.11180 A3 1.77342 0.00189 0.00000 -0.00541 -0.00547 1.76795 A4 2.16350 -0.00182 0.00000 -0.00718 -0.00737 2.15614 A5 1.49958 0.00066 0.00000 -0.01596 -0.01627 1.48331 A6 1.57441 0.00688 0.00000 0.02723 0.02764 1.60205 A7 2.08337 0.00019 0.00000 0.00272 0.00300 2.08637 A8 2.11036 -0.00281 0.00000 0.00722 0.00617 2.11653 A9 2.06592 0.00243 0.00000 -0.00272 -0.00255 2.06338 A10 2.05307 0.00182 0.00000 0.00565 0.00531 2.05838 A11 2.11365 -0.00209 0.00000 -0.00755 -0.00815 2.10550 A12 2.05359 0.00089 0.00000 0.01849 0.01823 2.07183 A13 2.03998 -0.00156 0.00000 0.01865 0.01849 2.05847 A14 2.20947 -0.00250 0.00000 -0.03704 -0.03704 2.17244 A15 1.71380 0.00668 0.00000 0.01557 0.01663 1.73044 A16 1.94706 0.00106 0.00000 0.01923 0.01975 1.96681 A17 1.89963 -0.00241 0.00000 -0.04551 -0.04604 1.85359 A18 1.50192 0.00171 0.00000 0.01780 0.01772 1.51964 A19 1.48629 -0.00170 0.00000 -0.04403 -0.04401 1.44228 A20 1.41477 0.00545 0.00000 0.00035 -0.00025 1.41452 A21 1.58493 0.00331 0.00000 -0.02299 -0.02233 1.56260 A22 1.86545 -0.00005 0.00000 0.01215 0.01205 1.87749 A23 2.03702 0.00134 0.00000 -0.00566 -0.00571 2.03132 A24 2.11541 -0.00203 0.00000 0.00405 0.00428 2.11969 A25 2.11496 -0.00090 0.00000 0.00333 0.00310 2.11806 A26 1.98543 -0.00182 0.00000 -0.03040 -0.03117 1.95426 A27 1.62743 0.00355 0.00000 -0.00359 -0.00294 1.62449 A28 1.60177 0.00260 0.00000 -0.01106 -0.01066 1.59111 A29 2.07508 -0.00049 0.00000 0.01416 0.01394 2.08901 A30 2.01165 -0.00166 0.00000 0.02843 0.02840 2.04005 A31 2.05096 -0.00019 0.00000 -0.02000 -0.02057 2.03039 A32 1.39331 -0.00258 0.00000 -0.01403 -0.01492 1.37839 D1 -0.04119 -0.00263 0.00000 0.04565 0.04559 0.00440 D2 -2.94763 -0.00204 0.00000 0.01050 0.01049 -2.93715 D3 -3.02769 0.00919 0.00000 0.05614 0.05624 -2.97145 D4 0.34905 0.00978 0.00000 0.02099 0.02114 0.37019 D5 1.76815 0.00365 0.00000 0.05662 0.05704 1.82519 D6 -1.13829 0.00424 0.00000 0.02147 0.02194 -1.11635 D7 -1.05300 -0.00058 0.00000 -0.03014 -0.03018 -1.08318 D8 0.98778 -0.00014 0.00000 -0.03201 -0.03205 0.95573 D9 3.13539 0.00012 0.00000 -0.03438 -0.03456 3.10083 D10 0.94458 0.00094 0.00000 -0.03166 -0.03166 0.91292 D11 2.98536 0.00139 0.00000 -0.03353 -0.03352 2.95183 D12 -1.15021 0.00164 0.00000 -0.03590 -0.03604 -1.18625 D13 3.10949 -0.00149 0.00000 -0.04044 -0.04085 3.06864 D14 -1.13292 -0.00105 0.00000 -0.04231 -0.04272 -1.17564 D15 1.01470 -0.00079 0.00000 -0.04468 -0.04523 0.96946 D16 2.88961 -0.00047 0.00000 0.03609 0.03593 2.92554 D17 0.13019 -0.00249 0.00000 -0.01635 -0.01597 0.11422 D18 -0.01913 0.00040 0.00000 0.00059 0.00057 -0.01856 D19 -2.77854 -0.00162 0.00000 -0.05186 -0.05133 -2.82988 D20 3.08866 -0.00047 0.00000 -0.01758 -0.01819 3.07046 D21 -0.52749 -0.00792 0.00000 -0.00885 -0.00871 -0.53620 D22 1.06361 -0.00119 0.00000 0.01922 0.01872 1.08233 D23 0.32935 -0.00268 0.00000 -0.06733 -0.06771 0.26164 D24 2.99638 -0.01014 0.00000 -0.05860 -0.05822 2.93816 D25 -1.69570 -0.00341 0.00000 -0.03053 -0.03079 -1.72649 D26 2.08368 0.00914 0.00000 0.04885 0.04685 2.13054 D27 -1.51153 0.00148 0.00000 0.05805 0.05660 -1.45493 D28 -0.88709 -0.00030 0.00000 -0.03762 -0.03820 -0.92529 D29 1.27052 0.00048 0.00000 -0.03432 -0.03476 1.23577 D30 -2.95863 0.00073 0.00000 -0.05552 -0.05636 -3.01499 D31 -3.01862 -0.00091 0.00000 -0.04878 -0.04911 -3.06773 D32 -0.86101 -0.00013 0.00000 -0.04549 -0.04567 -0.90668 D33 1.19302 0.00012 0.00000 -0.06668 -0.06727 1.12575 D34 1.31946 -0.00247 0.00000 -0.07245 -0.07255 1.24690 D35 -2.80612 -0.00169 0.00000 -0.06916 -0.06911 -2.87523 D36 -0.75208 -0.00144 0.00000 -0.09035 -0.09072 -0.84280 D37 -0.70775 0.00021 0.00000 -0.07551 -0.07535 -0.78310 D38 -0.05932 -0.00013 0.00000 0.04359 0.04299 -0.01633 D39 -1.94904 -0.00314 0.00000 0.06125 0.06073 -1.88830 D40 1.75909 0.00107 0.00000 0.02794 0.02654 1.78563 D41 -1.62408 -0.00607 0.00000 0.03461 0.03465 -1.58943 D42 2.76938 -0.00908 0.00000 0.05227 0.05239 2.82178 D43 0.19432 -0.00487 0.00000 0.01896 0.01820 0.21252 D44 1.71376 0.00358 0.00000 0.02464 0.02466 1.73842 D45 -0.17596 0.00057 0.00000 0.04230 0.04240 -0.13356 D46 -2.75102 0.00477 0.00000 0.00899 0.00821 -2.74281 D47 -1.65849 0.00085 0.00000 0.05085 0.04982 -1.60867 D48 2.04149 0.00509 0.00000 0.00675 0.00578 2.04727 Item Value Threshold Converged? Maximum Force 0.010138 0.000450 NO RMS Force 0.003564 0.000300 NO Maximum Displacement 0.121802 0.001800 NO RMS Displacement 0.038754 0.001200 NO Predicted change in Energy=-4.519676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893263 -0.351449 0.771994 2 1 0 -2.972381 -0.285595 0.590484 3 1 0 -1.506252 -1.371352 0.883910 4 6 0 -1.146442 0.777427 1.023892 5 1 0 -1.641629 1.763238 1.047658 6 6 0 0.238377 0.739914 1.016460 7 1 0 0.781004 1.699437 1.016618 8 6 0 0.916666 -0.413967 0.619684 9 1 0 2.016963 -0.373312 0.564927 10 1 0 0.534680 -1.440859 0.754636 11 6 0 -1.111040 -0.490834 -1.301820 12 1 0 -1.709578 -1.409030 -1.283157 13 1 0 -1.643068 0.431525 -1.554887 14 6 0 0.282805 -0.528024 -1.225067 15 1 0 0.870504 0.347771 -1.543779 16 1 0 0.762180 -1.510253 -1.352726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096256 0.000000 3 H 1.096587 1.847837 0.000000 4 C 1.376793 2.156829 2.183188 0.000000 5 H 2.147373 2.485483 3.141782 1.103448 0.000000 6 C 2.407224 3.397365 2.742033 1.385347 2.140698 7 H 3.379006 4.267299 3.831305 2.136633 2.423672 8 C 2.814749 3.891275 2.618575 2.416448 3.386481 9 H 3.915766 4.990180 3.675715 3.397349 4.264173 10 H 2.661207 3.696086 2.046203 2.796330 3.884381 11 C 2.220812 2.662241 2.389335 2.649279 3.298850 12 H 2.318591 2.523352 2.176911 3.228032 3.937080 13 H 2.467797 2.623728 3.035920 2.648846 2.923474 14 C 2.958835 3.735135 2.891317 2.967283 3.757473 15 H 3.672890 4.441170 3.807627 3.293266 3.876841 16 H 3.592860 4.384381 3.188671 3.811119 4.717614 6 7 8 9 10 6 C 0.000000 7 H 1.102328 0.000000 8 C 1.396048 2.154631 0.000000 9 H 2.146281 2.455180 1.102408 0.000000 10 H 2.216330 3.160818 1.103917 1.836521 0.000000 11 C 2.951287 3.708406 2.794581 3.644580 2.799992 12 H 3.701450 4.599405 3.392361 4.286635 3.031552 13 H 3.201057 3.754512 3.463503 4.305485 3.685418 14 C 2.575672 3.199209 1.953943 2.497062 2.194524 15 H 2.666117 2.896660 2.294111 2.506186 2.931670 16 H 3.309179 3.989518 2.261882 2.558224 2.120743 11 12 13 14 15 11 C 0.000000 12 H 1.096211 0.000000 13 H 1.094459 1.861693 0.000000 14 C 1.396452 2.179251 2.176810 0.000000 15 H 2.165253 3.132267 2.514991 1.101809 0.000000 16 H 2.133251 2.474808 3.097835 1.100395 1.870959 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 1.340726 0.705493 0.555139 2 1 0 2.004135 1.565953 0.409284 3 1 0 0.794990 0.700455 1.506270 4 6 0 1.358597 -0.359500 -0.317231 5 1 0 2.053839 -0.349307 -1.174046 6 6 0 0.371991 -1.331507 -0.285642 7 1 0 0.317122 -2.039268 -1.128964 8 6 0 -0.742894 -1.186904 0.542047 9 1 0 -1.533666 -1.952652 0.481933 10 1 0 -0.738288 -0.654535 1.509102 11 6 0 -0.558211 1.469275 -0.306651 12 1 0 -0.438382 2.191603 0.509169 13 1 0 -0.032771 1.697278 -1.239266 14 6 0 -1.498078 0.438915 -0.235323 15 1 0 -1.813382 -0.076912 -1.156458 16 1 0 -2.246382 0.502745 0.568939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4157552 3.9859353 2.5688448 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2131868952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987823 -0.005213 -0.006589 -0.155354 Ang= -17.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120018076741 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240552 0.002697522 -0.014995611 2 1 -0.001366212 0.000662639 0.002476043 3 1 -0.000259932 -0.000481459 0.007253310 4 6 -0.011676764 0.000908449 0.004770709 5 1 -0.000911318 -0.000802645 0.003812204 6 6 0.012653876 -0.003465591 -0.006369275 7 1 0.001871617 -0.001262011 0.006266175 8 6 -0.000777108 0.004040548 0.001859629 9 1 -0.000147171 0.000387745 -0.002937707 10 1 -0.000652413 0.001812877 0.013214393 11 6 0.006413229 0.000123734 0.014986395 12 1 0.001458162 -0.002277201 -0.009072892 13 1 0.000427718 0.000451680 -0.003221083 14 6 -0.009380742 -0.000232684 -0.007201456 15 1 -0.001140247 -0.000819842 -0.004893427 16 1 0.003246752 -0.001743759 -0.005947405 ------------------------------------------------------------------- Cartesian Forces: Max 0.014995611 RMS 0.005618021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011838349 RMS 0.002598902 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05781 0.00318 0.00978 0.01230 0.01604 Eigenvalues --- 0.01802 0.01862 0.02357 0.02607 0.02947 Eigenvalues --- 0.03238 0.03587 0.04016 0.04243 0.04608 Eigenvalues --- 0.04740 0.04861 0.05146 0.05365 0.05890 Eigenvalues --- 0.07069 0.07216 0.09416 0.10050 0.11707 Eigenvalues --- 0.12505 0.13026 0.16660 0.30148 0.35633 Eigenvalues --- 0.36414 0.37060 0.37162 0.37676 0.38259 Eigenvalues --- 0.38594 0.39798 0.40239 0.46616 0.49088 Eigenvalues --- 0.55603 0.618411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 D41 D4 1 0.53320 0.44803 0.25357 0.16998 -0.16925 D21 D24 R12 D39 D46 1 0.16481 0.14952 0.14834 0.14399 -0.13620 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00249 -0.00515 -0.00022 -0.05781 2 R2 -0.00227 -0.01057 0.00786 0.00318 3 R3 0.04847 -0.09121 -0.00270 0.00978 4 R4 -0.13814 0.53320 0.00845 0.01230 5 R5 -0.00305 0.00381 0.00384 0.01604 6 R6 -0.05259 0.08094 0.00410 0.01802 7 R7 -0.00403 0.00361 -0.00428 0.01862 8 R8 0.06916 -0.09515 -0.00733 0.02357 9 R9 0.00288 -0.00861 0.00174 0.02607 10 R10 0.00560 -0.01166 0.00339 0.02947 11 R11 -0.30707 0.44803 -0.00082 0.03238 12 R12 0.32571 0.14834 0.00027 0.03587 13 R13 -0.00316 -0.01150 0.00181 0.04016 14 R14 -0.00468 -0.00626 0.00123 0.04243 15 R15 0.06345 -0.12761 0.00217 0.04608 16 R16 0.00173 -0.01247 0.00107 0.04740 17 R17 0.00219 -0.01094 0.00095 0.04861 18 A1 -0.00388 -0.00875 -0.00016 0.05146 19 A2 -0.00866 0.02639 0.00005 0.05365 20 A3 -0.03421 -0.02705 -0.00412 0.05890 21 A4 -0.00081 0.01075 0.00293 0.07069 22 A5 -0.03280 -0.08547 -0.00199 0.07216 23 A6 0.14204 -0.06608 -0.00385 0.09416 24 A7 -0.00826 0.01018 0.00354 0.10050 25 A8 -0.03468 0.03998 -0.00187 0.11707 26 A9 0.02743 -0.04123 -0.00290 0.12505 27 A10 0.01838 -0.03676 0.00263 0.13026 28 A11 -0.03635 0.04047 0.01035 0.16660 29 A12 -0.02371 0.00289 0.00197 0.30148 30 A13 -0.03533 0.04333 0.00139 0.35633 31 A14 -0.04938 0.01005 -0.00315 0.36414 32 A15 0.16798 -0.05093 -0.00013 0.37060 33 A16 -0.01087 0.01533 -0.00071 0.37162 34 A17 -0.11322 -0.03772 -0.00186 0.37676 35 A18 0.14843 -0.07067 0.00296 0.38259 36 A19 -0.13223 0.04542 0.00268 0.38594 37 A20 0.06978 -0.10708 0.00152 0.39798 38 A21 0.02066 -0.09855 0.00239 0.40239 39 A22 0.01023 0.00983 -0.00103 0.46616 40 A23 0.01489 -0.03652 -0.01074 0.49088 41 A24 -0.01305 0.04544 -0.00062 0.55603 42 A25 -0.01911 0.02461 0.00640 0.61841 43 A26 -0.03388 -0.02169 0.000001000.00000 44 A27 0.12938 -0.06593 0.000001000.00000 45 A28 0.16580 -0.09595 0.000001000.00000 46 A29 -0.04168 0.02946 0.000001000.00000 47 A30 -0.05747 0.07801 0.000001000.00000 48 A31 -0.03369 -0.01680 0.000001000.00000 49 A32 -0.13781 0.06352 0.000001000.00000 50 D1 0.01451 0.09341 0.000001000.00000 51 D2 0.10201 0.04591 0.000001000.00000 52 D3 0.11648 -0.12176 0.000001000.00000 53 D4 0.20398 -0.16925 0.000001000.00000 54 D5 0.06170 0.02485 0.000001000.00000 55 D6 0.14921 -0.02265 0.000001000.00000 56 D7 -0.02051 -0.03342 0.000001000.00000 57 D8 -0.01531 -0.04322 0.000001000.00000 58 D9 -0.02602 -0.05170 0.000001000.00000 59 D10 -0.03016 -0.05754 0.000001000.00000 60 D11 -0.02496 -0.06733 0.000001000.00000 61 D12 -0.03567 -0.07581 0.000001000.00000 62 D13 -0.04230 -0.03940 0.000001000.00000 63 D14 -0.03710 -0.04920 0.000001000.00000 64 D15 -0.04781 -0.05767 0.000001000.00000 65 D16 -0.20408 0.05143 0.000001000.00000 66 D17 -0.05946 0.02904 0.000001000.00000 67 D18 -0.11385 -0.00103 0.000001000.00000 68 D19 0.03078 -0.02342 0.000001000.00000 69 D20 -0.05546 -0.01624 0.000001000.00000 70 D21 -0.30353 0.16481 0.000001000.00000 71 D22 -0.01403 0.04455 0.000001000.00000 72 D23 0.08249 -0.03153 0.000001000.00000 73 D24 -0.16558 0.14952 0.000001000.00000 74 D25 0.12392 0.02926 0.000001000.00000 75 D26 0.27913 -0.10091 0.000001000.00000 76 D27 0.03729 0.07855 0.000001000.00000 77 D28 0.01369 -0.03657 0.000001000.00000 78 D29 0.02276 -0.04496 0.000001000.00000 79 D30 0.00701 -0.07179 0.000001000.00000 80 D31 0.02023 -0.04743 0.000001000.00000 81 D32 0.02931 -0.05582 0.000001000.00000 82 D33 0.01355 -0.08266 0.000001000.00000 83 D34 -0.00448 -0.04016 0.000001000.00000 84 D35 0.00459 -0.04856 0.000001000.00000 85 D36 -0.01117 -0.07539 0.000001000.00000 86 D37 0.10583 -0.13100 0.000001000.00000 87 D38 0.00522 0.06040 0.000001000.00000 88 D39 -0.11325 0.14399 0.000001000.00000 89 D40 0.15956 -0.03046 0.000001000.00000 90 D41 -0.08164 0.16998 0.000001000.00000 91 D42 -0.20011 0.25357 0.000001000.00000 92 D43 0.07270 0.07912 0.000001000.00000 93 D44 0.02966 -0.04534 0.000001000.00000 94 D45 -0.08881 0.03825 0.000001000.00000 95 D46 0.18400 -0.13620 0.000001000.00000 96 D47 -0.05524 0.06291 0.000001000.00000 97 D48 0.21047 -0.11862 0.000001000.00000 RFO step: Lambda0=8.099881597D-07 Lambda=-1.25985645D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.05159301 RMS(Int)= 0.00185472 Iteration 2 RMS(Cart)= 0.00173205 RMS(Int)= 0.00086594 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00086593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07162 0.00097 0.00000 0.00494 0.00494 2.07656 R2 2.07225 0.00110 0.00000 0.00717 0.00717 2.07942 R3 2.60176 -0.00010 0.00000 0.00547 0.00584 2.60760 R4 4.19673 0.00248 0.00000 -0.08672 -0.08701 4.10972 R5 2.08521 -0.00023 0.00000 -0.00184 -0.00184 2.08337 R6 2.61793 0.01184 0.00000 0.02765 0.02785 2.64578 R7 2.08310 -0.00018 0.00000 0.00121 0.00121 2.08431 R8 2.63815 -0.00376 0.00000 -0.01831 -0.01845 2.61970 R9 2.08325 0.00001 0.00000 -0.00461 -0.00461 2.07864 R10 2.08610 -0.00072 0.00000 -0.00320 -0.00339 2.08271 R11 3.69242 0.00741 0.00000 0.16700 0.16665 3.85907 R12 4.00762 0.00708 0.00000 0.17510 0.17559 4.18321 R13 2.07154 0.00096 0.00000 0.00690 0.00690 2.07844 R14 2.06823 0.00092 0.00000 0.00804 0.00804 2.07627 R15 2.63891 -0.00636 0.00000 -0.02362 -0.02382 2.61509 R16 2.08212 0.00016 0.00000 -0.00319 -0.00319 2.07893 R17 2.07945 0.00154 0.00000 -0.00238 -0.00225 2.07719 A1 2.00443 0.00065 0.00000 0.00112 -0.00097 2.00346 A2 2.11180 -0.00033 0.00000 -0.00258 -0.00519 2.10661 A3 1.76795 0.00224 0.00000 0.01695 0.01745 1.78540 A4 2.15614 -0.00130 0.00000 -0.01754 -0.02130 2.13484 A5 1.48331 0.00017 0.00000 0.03809 0.03869 1.52200 A6 1.60205 0.00357 0.00000 0.06103 0.06099 1.66305 A7 2.08637 0.00042 0.00000 0.00043 0.00076 2.08713 A8 2.11653 -0.00190 0.00000 0.00850 0.00783 2.12436 A9 2.06338 0.00132 0.00000 -0.00537 -0.00525 2.05812 A10 2.05838 0.00048 0.00000 -0.01099 -0.01097 2.04741 A11 2.10550 -0.00038 0.00000 0.02834 0.02653 2.13203 A12 2.07183 0.00023 0.00000 0.00047 0.00036 2.07218 A13 2.05847 -0.00029 0.00000 0.02855 0.02904 2.08751 A14 2.17244 -0.00128 0.00000 -0.03903 -0.03926 2.13318 A15 1.73044 0.00281 0.00000 0.00785 0.00776 1.73820 A16 1.96681 0.00049 0.00000 0.01474 0.01479 1.98160 A17 1.85359 -0.00072 0.00000 -0.03558 -0.03569 1.81790 A18 1.51964 0.00007 0.00000 0.00989 0.01015 1.52979 A19 1.44228 0.00033 0.00000 -0.01992 -0.01999 1.42229 A20 1.41452 0.00269 0.00000 0.05957 0.06037 1.47489 A21 1.56260 0.00097 0.00000 0.00220 0.00350 1.56610 A22 1.87749 0.00200 0.00000 0.04955 0.04818 1.92568 A23 2.03132 0.00077 0.00000 0.00562 0.00383 2.03515 A24 2.11969 -0.00091 0.00000 -0.00869 -0.01244 2.10725 A25 2.11806 -0.00086 0.00000 -0.01675 -0.01831 2.09975 A26 1.95426 0.00005 0.00000 -0.02130 -0.02180 1.93245 A27 1.62449 0.00168 0.00000 -0.00748 -0.00728 1.61720 A28 1.59111 -0.00038 0.00000 -0.01743 -0.01710 1.57401 A29 2.08901 -0.00091 0.00000 -0.00749 -0.00826 2.08075 A30 2.04005 0.00022 0.00000 0.04105 0.04126 2.08132 A31 2.03039 0.00001 0.00000 -0.01065 -0.01109 2.01931 A32 1.37839 -0.00022 0.00000 0.00487 0.00470 1.38309 D1 0.00440 -0.00183 0.00000 0.00977 0.01027 0.01467 D2 -2.93715 -0.00102 0.00000 -0.01041 -0.00982 -2.94697 D3 -2.97145 0.00559 0.00000 0.15422 0.15361 -2.81784 D4 0.37019 0.00641 0.00000 0.13404 0.13352 0.50371 D5 1.82519 0.00300 0.00000 0.06765 0.06880 1.89399 D6 -1.11635 0.00381 0.00000 0.04747 0.04871 -1.06765 D7 -1.08318 -0.00036 0.00000 -0.04176 -0.04065 -1.12382 D8 0.95573 0.00001 0.00000 -0.04174 -0.04158 0.91415 D9 3.10083 -0.00015 0.00000 -0.04913 -0.04969 3.05114 D10 0.91292 0.00032 0.00000 -0.03388 -0.03361 0.87932 D11 2.95183 0.00069 0.00000 -0.03386 -0.03454 2.91729 D12 -1.18625 0.00052 0.00000 -0.04125 -0.04265 -1.22890 D13 3.06864 -0.00130 0.00000 -0.05744 -0.05637 3.01227 D14 -1.17564 -0.00093 0.00000 -0.05742 -0.05731 -1.23294 D15 0.96946 -0.00109 0.00000 -0.06480 -0.06541 0.90406 D16 2.92554 -0.00043 0.00000 0.02948 0.02964 2.95518 D17 0.11422 -0.00160 0.00000 -0.03040 -0.02974 0.08448 D18 -0.01856 0.00046 0.00000 0.00894 0.00923 -0.00933 D19 -2.82988 -0.00070 0.00000 -0.05094 -0.05015 -2.88003 D20 3.07046 -0.00163 0.00000 -0.07863 -0.07875 2.99171 D21 -0.53620 -0.00426 0.00000 -0.06266 -0.06230 -0.59850 D22 1.08233 -0.00247 0.00000 -0.05263 -0.05265 1.02968 D23 0.26164 -0.00284 0.00000 -0.13689 -0.13694 0.12470 D24 2.93816 -0.00548 0.00000 -0.12093 -0.12049 2.81767 D25 -1.72649 -0.00368 0.00000 -0.11089 -0.11084 -1.83733 D26 2.13054 0.00328 0.00000 0.01439 0.01338 2.14392 D27 -1.45493 0.00062 0.00000 0.03379 0.03336 -1.42157 D28 -0.92529 0.00031 0.00000 0.02151 0.02210 -0.90318 D29 1.23577 0.00017 0.00000 0.00201 0.00233 1.23809 D30 -3.01499 0.00023 0.00000 -0.01026 -0.01011 -3.02510 D31 -3.06773 -0.00036 0.00000 -0.00019 0.00016 -3.06758 D32 -0.90668 -0.00050 0.00000 -0.01969 -0.01962 -0.92630 D33 1.12575 -0.00043 0.00000 -0.03195 -0.03206 1.09369 D34 1.24690 -0.00084 0.00000 -0.01611 -0.01563 1.23127 D35 -2.87523 -0.00098 0.00000 -0.03561 -0.03541 -2.91064 D36 -0.84280 -0.00092 0.00000 -0.04788 -0.04785 -0.89065 D37 -0.78310 -0.00106 0.00000 -0.04648 -0.04634 -0.82945 D38 -0.01633 0.00001 0.00000 0.02473 0.02513 0.00880 D39 -1.88830 -0.00165 0.00000 0.05432 0.05457 -1.83374 D40 1.78563 -0.00030 0.00000 0.01187 0.01149 1.79711 D41 -1.58943 -0.00419 0.00000 -0.07520 -0.07427 -1.66370 D42 2.82178 -0.00585 0.00000 -0.04561 -0.04483 2.77694 D43 0.21252 -0.00451 0.00000 -0.08805 -0.08791 0.12461 D44 1.73842 0.00221 0.00000 0.05381 0.05358 1.79200 D45 -0.13356 0.00054 0.00000 0.08340 0.08302 -0.05054 D46 -2.74281 0.00189 0.00000 0.04096 0.03994 -2.70288 D47 -1.60867 -0.00044 0.00000 0.02237 0.02296 -1.58571 D48 2.04727 0.00115 0.00000 -0.01891 -0.01879 2.02848 Item Value Threshold Converged? Maximum Force 0.011838 0.000450 NO RMS Force 0.002599 0.000300 NO Maximum Displacement 0.221577 0.001800 NO RMS Displacement 0.051206 0.001200 NO Predicted change in Energy=-7.469257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908866 -0.321035 0.719829 2 1 0 -2.988644 -0.223053 0.540965 3 1 0 -1.563157 -1.349326 0.904068 4 6 0 -1.144758 0.782570 1.039626 5 1 0 -1.626160 1.770271 1.129873 6 6 0 0.254396 0.732056 1.046873 7 1 0 0.794865 1.689588 1.133871 8 6 0 0.954179 -0.393516 0.640447 9 1 0 2.047131 -0.342473 0.527411 10 1 0 0.576814 -1.414436 0.813637 11 6 0 -1.122578 -0.531542 -1.296867 12 1 0 -1.698748 -1.468320 -1.310144 13 1 0 -1.658454 0.379996 -1.595385 14 6 0 0.260921 -0.552392 -1.273830 15 1 0 0.816977 0.337761 -1.603530 16 1 0 0.785607 -1.511513 -1.388016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098869 0.000000 3 H 1.100382 1.852659 0.000000 4 C 1.379882 2.158670 2.176790 0.000000 5 H 2.149795 2.485260 3.128393 1.102473 0.000000 6 C 2.428098 3.418403 2.766955 1.400084 2.149714 7 H 3.394731 4.280733 3.853320 2.143292 2.422372 8 C 2.865062 3.947760 2.705559 2.438864 3.402890 9 H 3.960732 5.037209 3.766936 3.422900 4.280153 10 H 2.717155 3.769116 2.142871 2.800307 3.885288 11 C 2.174770 2.637232 2.388932 2.680780 3.382455 12 H 2.341197 2.577039 2.221549 3.300732 4.055543 13 H 2.431947 2.587869 3.040872 2.714634 3.059566 14 C 2.955703 3.736525 2.950526 3.018300 3.838441 15 H 3.641734 4.404102 3.846992 3.321526 3.936050 16 H 3.622214 4.430131 3.285825 3.857794 4.788162 6 7 8 9 10 6 C 0.000000 7 H 1.102971 0.000000 8 C 1.386286 2.146665 0.000000 9 H 2.153683 2.462770 1.099967 0.000000 10 H 2.183067 3.128108 1.102124 1.841972 0.000000 11 C 2.997641 3.810314 2.843441 3.662075 2.849853 12 H 3.769875 4.707834 3.463818 4.321545 3.113123 13 H 3.280925 3.896492 3.524644 4.331234 3.744303 14 C 2.652454 3.332956 2.042133 2.545404 2.280445 15 H 2.737992 3.053079 2.364111 2.552823 2.995091 16 H 3.353277 4.075175 2.322283 2.574288 2.213661 11 12 13 14 15 11 C 0.000000 12 H 1.099865 0.000000 13 H 1.098716 1.870630 0.000000 14 C 1.383848 2.163457 2.157950 0.000000 15 H 2.147464 3.110768 2.475805 1.100124 0.000000 16 H 2.147049 2.485950 3.097457 1.099203 1.862054 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 1.137111 1.003733 0.519806 2 1 0 1.615196 1.979788 0.357738 3 1 0 0.669890 0.877235 1.508008 4 6 0 1.423092 -0.066154 -0.303377 5 1 0 2.149454 0.057054 -1.123538 6 6 0 0.668037 -1.244655 -0.267836 7 1 0 0.839351 -1.979822 -1.072027 8 6 0 -0.465308 -1.371311 0.520376 9 1 0 -1.106264 -2.258631 0.411914 10 1 0 -0.555428 -0.880737 1.503175 11 6 0 -0.863933 1.331954 -0.266143 12 1 0 -0.953069 2.057814 0.555371 13 1 0 -0.428962 1.702082 -1.204749 14 6 0 -1.586819 0.152049 -0.248971 15 1 0 -1.761100 -0.384754 -1.193291 16 1 0 -2.342147 -0.003729 0.534265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3332456 3.9352299 2.4832578 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4600283883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994080 -0.003287 0.002414 -0.108571 Ang= -12.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113723045524 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003967932 0.003840716 -0.002024551 2 1 0.000720429 0.000452613 0.000660654 3 1 0.000174029 0.001217404 0.002159104 4 6 -0.000209805 -0.004876967 0.002127712 5 1 -0.000241169 -0.000458871 0.001303848 6 6 0.000938794 0.000506878 -0.005878649 7 1 0.000634945 -0.000731935 0.003188908 8 6 -0.003789928 0.001522425 0.007146586 9 1 -0.000172123 0.001030324 -0.001590589 10 1 -0.000739932 0.000583556 0.005142257 11 6 0.000074834 -0.001339198 0.003718343 12 1 0.000826943 0.000349300 -0.005115283 13 1 -0.000214364 -0.001268886 -0.000736912 14 6 -0.004069420 0.000653812 -0.006634385 15 1 0.000741153 -0.000060000 -0.001357723 16 1 0.001357681 -0.001421172 -0.002109322 ------------------------------------------------------------------- Cartesian Forces: Max 0.007146586 RMS 0.002638942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005403829 RMS 0.001506350 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05791 0.00785 0.00968 0.01144 0.01733 Eigenvalues --- 0.01781 0.01865 0.02397 0.02603 0.02945 Eigenvalues --- 0.03361 0.03638 0.04029 0.04241 0.04662 Eigenvalues --- 0.04731 0.04876 0.05169 0.05375 0.05959 Eigenvalues --- 0.07088 0.07340 0.09473 0.10210 0.11806 Eigenvalues --- 0.12576 0.13186 0.16914 0.30118 0.35577 Eigenvalues --- 0.36466 0.37060 0.37163 0.37696 0.38257 Eigenvalues --- 0.38592 0.39809 0.40255 0.46667 0.49210 Eigenvalues --- 0.55723 0.621821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 R12 D41 1 0.52266 0.46302 0.24975 0.16446 0.16078 D21 D4 D39 D37 D24 1 0.15671 -0.15404 0.15130 -0.13582 0.13483 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00042 -0.00471 0.00246 -0.05791 2 R2 0.00072 -0.00997 0.00059 0.00785 3 R3 0.04855 -0.09114 0.00295 0.00968 4 R4 -0.16932 0.52266 0.00537 0.01144 5 R5 -0.00383 0.00379 -0.00038 0.01733 6 R6 -0.03788 0.08248 0.00299 0.01781 7 R7 -0.00344 0.00388 -0.00211 0.01865 8 R8 0.05537 -0.09542 -0.00365 0.02397 9 R9 0.00045 -0.00913 0.00070 0.02603 10 R10 0.00384 -0.01121 0.00160 0.02945 11 R11 -0.21432 0.46302 -0.00060 0.03361 12 R12 0.37528 0.16446 0.00033 0.03638 13 R13 -0.00020 -0.01083 0.00042 0.04029 14 R14 -0.00111 -0.00553 0.00072 0.04241 15 R15 0.05011 -0.12992 0.00028 0.04662 16 R16 0.00000 -0.01281 0.00070 0.04731 17 R17 0.00160 -0.01217 0.00027 0.04876 18 A1 -0.00544 -0.00220 -0.00040 0.05169 19 A2 -0.01575 0.03289 0.00020 0.05375 20 A3 -0.02257 -0.02767 -0.00064 0.05959 21 A4 -0.01808 0.01954 0.00054 0.07088 22 A5 -0.01032 -0.08208 0.00067 0.07340 23 A6 0.15635 -0.06069 -0.00017 0.09473 24 A7 -0.00426 0.00896 -0.00017 0.10210 25 A8 -0.03251 0.04194 -0.00227 0.11806 26 A9 0.02558 -0.04259 -0.00240 0.12576 27 A10 0.01866 -0.04011 0.00367 0.13186 28 A11 -0.02705 0.04518 0.00865 0.16914 29 A12 -0.01622 0.00158 0.00004 0.30118 30 A13 -0.01733 0.04449 0.00053 0.35577 31 A14 -0.06645 0.00871 0.00164 0.36466 32 A15 0.16095 -0.05125 0.00015 0.37060 33 A16 -0.00077 0.01534 -0.00008 0.37163 34 A17 -0.12069 -0.04009 -0.00010 0.37696 35 A18 0.14764 -0.07289 0.00136 0.38257 36 A19 -0.13134 0.04527 0.00051 0.38592 37 A20 0.09225 -0.10325 -0.00086 0.39809 38 A21 0.02204 -0.09823 -0.00068 0.40255 39 A22 0.03133 0.01131 -0.00239 0.46667 40 A23 0.01092 -0.02678 -0.00049 0.49210 41 A24 -0.02415 0.05205 -0.00147 0.55723 42 A25 -0.02974 0.02970 -0.00542 0.62182 43 A26 -0.04252 -0.02283 0.000001000.00000 44 A27 0.11821 -0.06945 0.000001000.00000 45 A28 0.14388 -0.09400 0.000001000.00000 46 A29 -0.04092 0.02720 0.000001000.00000 47 A30 -0.02942 0.07785 0.000001000.00000 48 A31 -0.03114 -0.02119 0.000001000.00000 49 A32 -0.12209 0.06231 0.000001000.00000 50 D1 0.02069 0.09345 0.000001000.00000 51 D2 0.09155 0.04331 0.000001000.00000 52 D3 0.17617 -0.10390 0.000001000.00000 53 D4 0.24702 -0.15404 0.000001000.00000 54 D5 0.09118 0.03011 0.000001000.00000 55 D6 0.16204 -0.02003 0.000001000.00000 56 D7 -0.03348 -0.03927 0.000001000.00000 57 D8 -0.02988 -0.04984 0.000001000.00000 58 D9 -0.04551 -0.05768 0.000001000.00000 59 D10 -0.04235 -0.06068 0.000001000.00000 60 D11 -0.03875 -0.07125 0.000001000.00000 61 D12 -0.05438 -0.07909 0.000001000.00000 62 D13 -0.06123 -0.04754 0.000001000.00000 63 D14 -0.05763 -0.05811 0.000001000.00000 64 D15 -0.07326 -0.06595 0.000001000.00000 65 D16 -0.17054 0.05246 0.000001000.00000 66 D17 -0.06499 0.02490 0.000001000.00000 67 D18 -0.09797 -0.00181 0.000001000.00000 68 D19 0.00757 -0.02937 0.000001000.00000 69 D20 -0.08828 -0.02738 0.000001000.00000 70 D21 -0.31019 0.15671 0.000001000.00000 71 D22 -0.04354 0.03819 0.000001000.00000 72 D23 0.01355 -0.04925 0.000001000.00000 73 D24 -0.20835 0.13483 0.000001000.00000 74 D25 0.05830 0.01632 0.000001000.00000 75 D26 0.25764 -0.10055 0.000001000.00000 76 D27 0.04532 0.08042 0.000001000.00000 77 D28 0.03168 -0.03559 0.000001000.00000 78 D29 0.03024 -0.04550 0.000001000.00000 79 D30 0.00977 -0.07351 0.000001000.00000 80 D31 0.02850 -0.04797 0.000001000.00000 81 D32 0.02707 -0.05787 0.000001000.00000 82 D33 0.00659 -0.08589 0.000001000.00000 83 D34 -0.00076 -0.04241 0.000001000.00000 84 D35 -0.00219 -0.05231 0.000001000.00000 85 D36 -0.02267 -0.08033 0.000001000.00000 86 D37 0.08571 -0.13582 0.000001000.00000 87 D38 0.01209 0.06233 0.000001000.00000 88 D39 -0.08645 0.15130 0.000001000.00000 89 D40 0.14967 -0.03084 0.000001000.00000 90 D41 -0.11189 0.16078 0.000001000.00000 91 D42 -0.21043 0.24975 0.000001000.00000 92 D43 0.02570 0.06760 0.000001000.00000 93 D44 0.04615 -0.03912 0.000001000.00000 94 D45 -0.05239 0.04985 0.000001000.00000 95 D46 0.18374 -0.13230 0.000001000.00000 96 D47 -0.04833 0.06719 0.000001000.00000 97 D48 0.18244 -0.12069 0.000001000.00000 RFO step: Lambda0=1.041615451D-04 Lambda=-4.38703339D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.04269131 RMS(Int)= 0.00144988 Iteration 2 RMS(Cart)= 0.00139294 RMS(Int)= 0.00079681 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00079681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07656 -0.00078 0.00000 0.00121 0.00121 2.07777 R2 2.07942 -0.00072 0.00000 0.00111 0.00111 2.08054 R3 2.60760 -0.00471 0.00000 0.00066 0.00097 2.60857 R4 4.10972 0.00256 0.00000 -0.12013 -0.12004 3.98968 R5 2.08337 -0.00020 0.00000 -0.00041 -0.00041 2.08296 R6 2.64578 -0.00317 0.00000 -0.01484 -0.01475 2.63103 R7 2.08431 -0.00007 0.00000 -0.00218 -0.00218 2.08213 R8 2.61970 -0.00402 0.00000 -0.02002 -0.02024 2.59946 R9 2.07864 0.00004 0.00000 -0.00223 -0.00223 2.07640 R10 2.08271 0.00005 0.00000 -0.00384 -0.00397 2.07874 R11 3.85907 0.00540 0.00000 0.13028 0.13008 3.98915 R12 4.18321 0.00398 0.00000 0.17289 0.17294 4.35615 R13 2.07844 -0.00067 0.00000 0.00205 0.00205 2.08049 R14 2.07627 -0.00075 0.00000 0.00144 0.00144 2.07771 R15 2.61509 -0.00201 0.00000 0.00575 0.00565 2.62075 R16 2.07893 0.00073 0.00000 -0.00274 -0.00274 2.07619 R17 2.07719 0.00065 0.00000 -0.00071 -0.00058 2.07661 A1 2.00346 0.00069 0.00000 0.00338 0.00199 2.00545 A2 2.10661 -0.00065 0.00000 -0.01984 -0.02193 2.08468 A3 1.78540 -0.00132 0.00000 -0.00397 -0.00334 1.78206 A4 2.13484 -0.00085 0.00000 -0.01553 -0.01908 2.11576 A5 1.52200 -0.00037 0.00000 0.03395 0.03436 1.55635 A6 1.66305 0.00413 0.00000 0.07542 0.07615 1.73920 A7 2.08713 0.00005 0.00000 -0.00246 -0.00266 2.08447 A8 2.12436 -0.00060 0.00000 -0.00875 -0.00830 2.11606 A9 2.05812 0.00057 0.00000 0.01031 0.01003 2.06815 A10 2.04741 0.00117 0.00000 0.03319 0.03158 2.07899 A11 2.13203 -0.00182 0.00000 -0.03505 -0.03677 2.09526 A12 2.07218 0.00106 0.00000 0.02729 0.02565 2.09783 A13 2.08751 -0.00109 0.00000 0.00298 0.00263 2.09014 A14 2.13318 0.00011 0.00000 -0.01305 -0.01317 2.12001 A15 1.73820 0.00250 0.00000 0.00124 0.00093 1.73914 A16 1.98160 0.00061 0.00000 0.02137 0.02159 2.00320 A17 1.81790 -0.00114 0.00000 -0.04726 -0.04721 1.77069 A18 1.52979 -0.00053 0.00000 0.01877 0.01897 1.54875 A19 1.42229 0.00075 0.00000 -0.02421 -0.02421 1.39807 A20 1.47489 0.00346 0.00000 0.09558 0.09640 1.57129 A21 1.56610 0.00154 0.00000 0.02389 0.02430 1.59040 A22 1.92568 -0.00311 0.00000 -0.01106 -0.01140 1.91428 A23 2.03515 -0.00032 0.00000 -0.01009 -0.01387 2.02127 A24 2.10725 -0.00079 0.00000 -0.02251 -0.02440 2.08285 A25 2.09975 0.00057 0.00000 -0.00034 -0.00121 2.09854 A26 1.93245 -0.00059 0.00000 -0.02378 -0.02408 1.90837 A27 1.61720 0.00031 0.00000 -0.01813 -0.01761 1.59959 A28 1.57401 -0.00004 0.00000 -0.00580 -0.00569 1.56832 A29 2.08075 0.00072 0.00000 0.02584 0.02545 2.10621 A30 2.08132 -0.00052 0.00000 0.00616 0.00584 2.08715 A31 2.01931 -0.00005 0.00000 -0.01065 -0.01109 2.00821 A32 1.38309 0.00003 0.00000 -0.00238 -0.00244 1.38065 D1 0.01467 -0.00096 0.00000 -0.01872 -0.01812 -0.00345 D2 -2.94697 -0.00116 0.00000 -0.01387 -0.01317 -2.96014 D3 -2.81784 0.00207 0.00000 0.10663 0.10598 -2.71186 D4 0.50371 0.00187 0.00000 0.11149 0.11093 0.61464 D5 1.89399 -0.00002 0.00000 0.02006 0.02050 1.91450 D6 -1.06765 -0.00022 0.00000 0.02492 0.02545 -1.04219 D7 -1.12382 0.00017 0.00000 0.00700 0.00679 -1.11703 D8 0.91415 -0.00050 0.00000 -0.01092 -0.00981 0.90434 D9 3.05114 0.00007 0.00000 -0.00341 -0.00327 3.04788 D10 0.87932 0.00074 0.00000 0.01766 0.01630 0.89562 D11 2.91729 0.00006 0.00000 -0.00026 -0.00029 2.91699 D12 -1.22890 0.00064 0.00000 0.00724 0.00624 -1.22266 D13 3.01227 -0.00013 0.00000 0.00478 0.00501 3.01728 D14 -1.23294 -0.00081 0.00000 -0.01314 -0.01159 -1.24453 D15 0.90406 -0.00024 0.00000 -0.00564 -0.00505 0.89901 D16 2.95518 0.00042 0.00000 0.01562 0.01568 2.97086 D17 0.08448 -0.00149 0.00000 -0.09601 -0.09598 -0.01150 D18 -0.00933 0.00027 0.00000 0.02162 0.02182 0.01249 D19 -2.88003 -0.00164 0.00000 -0.09000 -0.08984 -2.96987 D20 2.99171 0.00046 0.00000 -0.02054 -0.02086 2.97085 D21 -0.59850 -0.00039 0.00000 0.01456 0.01447 -0.58403 D22 1.02968 0.00060 0.00000 0.03519 0.03496 1.06464 D23 0.12470 -0.00149 0.00000 -0.13438 -0.13447 -0.00978 D24 2.81767 -0.00233 0.00000 -0.09928 -0.09915 2.71853 D25 -1.83733 -0.00134 0.00000 -0.07865 -0.07866 -1.91598 D26 2.14392 0.00234 0.00000 0.00962 0.00905 2.15297 D27 -1.42157 0.00114 0.00000 0.03909 0.03882 -1.38276 D28 -0.90318 -0.00095 0.00000 -0.03030 -0.03026 -0.93344 D29 1.23809 -0.00018 0.00000 -0.01740 -0.01712 1.22098 D30 -3.02510 -0.00022 0.00000 -0.02884 -0.02878 -3.05388 D31 -3.06758 -0.00037 0.00000 -0.01641 -0.01673 -3.08431 D32 -0.92630 0.00040 0.00000 -0.00350 -0.00359 -0.92989 D33 1.09369 0.00036 0.00000 -0.01495 -0.01525 1.07844 D34 1.23127 -0.00079 0.00000 -0.04022 -0.04017 1.19110 D35 -2.91064 -0.00001 0.00000 -0.02731 -0.02702 -2.93766 D36 -0.89065 -0.00006 0.00000 -0.03876 -0.03869 -0.92933 D37 -0.82945 -0.00039 0.00000 -0.03129 -0.03123 -0.86068 D38 0.00880 0.00031 0.00000 0.00281 0.00269 0.01149 D39 -1.83374 -0.00007 0.00000 0.02798 0.02825 -1.80549 D40 1.79711 -0.00040 0.00000 -0.01694 -0.01728 1.77984 D41 -1.66370 -0.00166 0.00000 -0.09907 -0.09862 -1.76231 D42 2.77694 -0.00204 0.00000 -0.07390 -0.07305 2.70389 D43 0.12461 -0.00236 0.00000 -0.11882 -0.11858 0.00603 D44 1.79200 0.00043 0.00000 0.02532 0.02501 1.81701 D45 -0.05054 0.00005 0.00000 0.05049 0.05057 0.00003 D46 -2.70288 -0.00027 0.00000 0.00557 0.00504 -2.69783 D47 -1.58571 0.00046 0.00000 0.02538 0.02554 -1.56017 D48 2.02848 -0.00007 0.00000 -0.02776 -0.02722 2.00126 Item Value Threshold Converged? Maximum Force 0.005404 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.149951 0.001800 NO RMS Displacement 0.042484 0.001200 NO Predicted change in Energy=-2.603392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857336 -0.315734 0.673385 2 1 0 -2.941776 -0.216962 0.521228 3 1 0 -1.511955 -1.336408 0.899384 4 6 0 -1.122024 0.789055 1.053183 5 1 0 -1.631610 1.756019 1.195561 6 6 0 0.270060 0.766011 1.049554 7 1 0 0.822254 1.707500 1.200156 8 6 0 0.939096 -0.376281 0.675693 9 1 0 2.026124 -0.344869 0.518486 10 1 0 0.533073 -1.375841 0.890350 11 6 0 -1.152267 -0.547670 -1.303087 12 1 0 -1.704829 -1.495981 -1.389495 13 1 0 -1.694144 0.353170 -1.625123 14 6 0 0.234442 -0.566623 -1.305070 15 1 0 0.806614 0.314328 -1.626989 16 1 0 0.763803 -1.525079 -1.398390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099508 0.000000 3 H 1.100972 1.854872 0.000000 4 C 1.380395 2.146286 2.166402 0.000000 5 H 2.148437 2.462501 3.108882 1.102256 0.000000 6 C 2.416089 3.400184 2.760126 1.392280 2.148903 7 H 3.398701 4.281637 3.847645 2.155310 2.454349 8 C 2.797088 3.887211 2.641880 2.397650 3.380162 9 H 3.886657 4.969547 3.694081 3.388588 4.272141 10 H 2.623919 3.681552 2.045427 2.729952 3.819366 11 C 2.111245 2.576788 2.366930 2.709199 3.432200 12 H 2.381536 2.610899 2.302527 3.395251 4.154923 13 H 2.399417 2.547246 3.043190 2.773201 3.150897 14 C 2.890115 3.680488 2.915834 3.039609 3.889727 15 H 3.575657 4.352876 3.805686 3.335916 3.998774 16 H 3.553186 4.373491 3.239511 3.862871 4.819978 6 7 8 9 10 6 C 0.000000 7 H 1.101817 0.000000 8 C 1.375577 2.151943 0.000000 9 H 2.144726 2.475116 1.098786 0.000000 10 H 2.163805 3.112330 1.100024 1.852131 0.000000 11 C 3.046915 3.905221 2.884223 3.668982 2.887456 12 H 3.868560 4.832674 3.536816 4.345741 3.196925 13 H 3.344015 4.018541 3.572087 4.350025 3.778568 14 C 2.705815 3.434140 2.110969 2.566059 2.358788 15 H 2.766910 3.151813 2.407662 2.554371 3.044420 16 H 3.388997 4.147942 2.377453 2.580846 2.305177 11 12 13 14 15 11 C 0.000000 12 H 1.100947 0.000000 13 H 1.099478 1.864135 0.000000 14 C 1.386840 2.152117 2.160532 0.000000 15 H 2.164524 3.104990 2.501060 1.098675 0.000000 16 H 2.153075 2.468819 3.101730 1.098894 1.854051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370149 1.407551 0.508013 2 1 0 0.264866 2.492569 0.364591 3 1 0 0.082843 1.041774 1.505912 4 6 0 1.248235 0.699920 -0.288048 5 1 0 1.829493 1.231801 -1.058898 6 6 0 1.259028 -0.692316 -0.290700 7 1 0 1.854347 -1.222410 -1.051356 8 6 0 0.393377 -1.389416 0.519801 9 1 0 0.290336 -2.476787 0.400059 10 1 0 0.092767 -1.003629 1.505121 11 6 0 -1.460655 0.680821 -0.251839 12 1 0 -2.003018 1.211677 0.545732 13 1 0 -1.318747 1.239594 -1.188048 14 6 0 -1.446546 -0.705937 -0.257201 15 1 0 -1.294049 -1.261339 -1.192807 16 1 0 -1.980365 -1.256985 0.529534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4211807 3.8646163 2.4735647 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4244895141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959210 -0.003343 0.001183 -0.282671 Ang= -32.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111947588936 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002990148 -0.002583296 -0.001649873 2 1 0.000095119 -0.000753982 -0.000487149 3 1 -0.000680958 -0.000135457 0.000083488 4 6 -0.004064320 0.006267148 0.000803397 5 1 -0.000077424 0.000098349 0.000300584 6 6 -0.001048152 0.005512659 0.003583227 7 1 -0.000324682 -0.000111621 -0.000248462 8 6 0.008392307 -0.006607860 -0.004853989 9 1 0.000674713 -0.000597836 -0.000151137 10 1 0.000447785 -0.000834897 0.000901082 11 6 0.002044449 -0.000045408 0.002219685 12 1 -0.000408966 0.000736397 -0.000951540 13 1 0.000239655 -0.000436748 -0.000391147 14 6 -0.002152935 -0.000096169 0.001967548 15 1 -0.000735663 0.000691175 -0.000229495 16 1 0.000589222 -0.001102454 -0.000896219 ------------------------------------------------------------------- Cartesian Forces: Max 0.008392307 RMS 0.002432307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010487081 RMS 0.001561694 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05869 0.00760 0.01011 0.01138 0.01696 Eigenvalues --- 0.01809 0.01897 0.02396 0.02610 0.02961 Eigenvalues --- 0.03386 0.03697 0.04018 0.04236 0.04660 Eigenvalues --- 0.04718 0.04906 0.05175 0.05375 0.05972 Eigenvalues --- 0.07079 0.07367 0.09409 0.10264 0.11887 Eigenvalues --- 0.12628 0.13355 0.17208 0.30087 0.35539 Eigenvalues --- 0.36575 0.37061 0.37163 0.37699 0.38257 Eigenvalues --- 0.38589 0.39810 0.40253 0.47017 0.49217 Eigenvalues --- 0.55772 0.625561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 D41 D4 1 0.53828 0.44561 0.25519 0.16944 -0.16343 D21 R12 D39 D24 D46 1 0.15256 0.14405 0.14402 0.14305 -0.13379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00021 -0.00483 -0.00170 -0.05869 2 R2 0.00077 -0.01016 0.00058 0.00760 3 R3 0.04673 -0.09632 -0.00022 0.01011 4 R4 -0.20904 0.53828 0.00104 0.01138 5 R5 -0.00395 0.00409 0.00100 0.01696 6 R6 -0.03978 0.07839 0.00030 0.01809 7 R7 -0.00426 0.00425 -0.00014 0.01897 8 R8 0.04321 -0.09906 -0.00031 0.02396 9 R9 -0.00072 -0.00874 -0.00016 0.02610 10 R10 0.00230 -0.01072 -0.00011 0.02961 11 R11 -0.14662 0.44561 0.00033 0.03386 12 R12 0.40776 0.14405 0.00122 0.03697 13 R13 0.00029 -0.01100 0.00021 0.04018 14 R14 -0.00074 -0.00592 0.00079 0.04236 15 R15 0.04848 -0.12744 0.00044 0.04660 16 R16 -0.00132 -0.01249 -0.00015 0.04718 17 R17 0.00105 -0.01296 -0.00103 0.04906 18 A1 -0.00724 0.00409 0.00001 0.05175 19 A2 -0.02932 0.03988 0.00057 0.05375 20 A3 -0.01947 -0.02925 -0.00184 0.05972 21 A4 -0.03357 0.03262 0.00102 0.07079 22 A5 0.00621 -0.08794 -0.00158 0.07367 23 A6 0.17375 -0.06791 0.00029 0.09409 24 A7 -0.00516 0.00894 0.00114 0.10264 25 A8 -0.03094 0.04205 0.00235 0.11887 26 A9 0.02570 -0.04249 -0.00200 0.12628 27 A10 0.03305 -0.04194 -0.00330 0.13355 28 A11 -0.03839 0.04231 -0.00214 0.17208 29 A12 -0.00172 0.00149 0.00169 0.30087 30 A13 -0.01078 0.03763 0.00112 0.35539 31 A14 -0.06997 0.01339 -0.00460 0.36575 32 A15 0.14858 -0.04811 -0.00036 0.37061 33 A16 0.01196 0.01083 0.00002 0.37163 34 A17 -0.13017 -0.03310 0.00098 0.37699 35 A18 0.14802 -0.07725 -0.00038 0.38257 36 A19 -0.12932 0.04955 -0.00031 0.38589 37 A20 0.12451 -0.11679 -0.00024 0.39810 38 A21 0.03042 -0.09901 -0.00091 0.40253 39 A22 0.02463 0.00917 0.00964 0.47017 40 A23 -0.00409 -0.01018 -0.00041 0.49217 41 A24 -0.03837 0.05855 0.00082 0.55772 42 A25 -0.03161 0.03504 0.00852 0.62556 43 A26 -0.04537 -0.01866 0.000001000.00000 44 A27 0.10206 -0.06738 0.000001000.00000 45 A28 0.12821 -0.08990 0.000001000.00000 46 A29 -0.02793 0.02523 0.000001000.00000 47 A30 -0.02020 0.06965 0.000001000.00000 48 A31 -0.02840 -0.02394 0.000001000.00000 49 A32 -0.10852 0.06087 0.000001000.00000 50 D1 0.01766 0.09036 0.000001000.00000 51 D2 0.08053 0.04132 0.000001000.00000 52 D3 0.20595 -0.11439 0.000001000.00000 53 D4 0.26881 -0.16343 0.000001000.00000 54 D5 0.09777 0.02534 0.000001000.00000 55 D6 0.16064 -0.02369 0.000001000.00000 56 D7 -0.02672 -0.03946 0.000001000.00000 57 D8 -0.02776 -0.05320 0.000001000.00000 58 D9 -0.04269 -0.05599 0.000001000.00000 59 D10 -0.03438 -0.05803 0.000001000.00000 60 D11 -0.03543 -0.07177 0.000001000.00000 61 D12 -0.05035 -0.07456 0.000001000.00000 62 D13 -0.05218 -0.04753 0.000001000.00000 63 D14 -0.05323 -0.06127 0.000001000.00000 64 D15 -0.06815 -0.06406 0.000001000.00000 65 D16 -0.14122 0.04719 0.000001000.00000 66 D17 -0.09088 0.03389 0.000001000.00000 67 D18 -0.07581 -0.00660 0.000001000.00000 68 D19 -0.02547 -0.01990 0.000001000.00000 69 D20 -0.09178 -0.02465 0.000001000.00000 70 D21 -0.28302 0.15256 0.000001000.00000 71 D22 -0.02859 0.03319 0.000001000.00000 72 D23 -0.04404 -0.03416 0.000001000.00000 73 D24 -0.23527 0.14305 0.000001000.00000 74 D25 0.01916 0.02368 0.000001000.00000 75 D26 0.23804 -0.09958 0.000001000.00000 76 D27 0.05182 0.07535 0.000001000.00000 77 D28 0.02842 -0.03677 0.000001000.00000 78 D29 0.03069 -0.04379 0.000001000.00000 79 D30 0.00730 -0.07122 0.000001000.00000 80 D31 0.03120 -0.04906 0.000001000.00000 81 D32 0.03347 -0.05609 0.000001000.00000 82 D33 0.01008 -0.08352 0.000001000.00000 83 D34 -0.00345 -0.04133 0.000001000.00000 84 D35 -0.00119 -0.04836 0.000001000.00000 85 D36 -0.02457 -0.07579 0.000001000.00000 86 D37 0.07558 -0.13138 0.000001000.00000 87 D38 0.00754 0.05827 0.000001000.00000 88 D39 -0.07605 0.14402 0.000001000.00000 89 D40 0.12790 -0.03273 0.000001000.00000 90 D41 -0.14483 0.16944 0.000001000.00000 91 D42 -0.22842 0.25519 0.000001000.00000 92 D43 -0.02447 0.07845 0.000001000.00000 93 D44 0.04682 -0.04280 0.000001000.00000 94 D45 -0.03677 0.04295 0.000001000.00000 95 D46 0.16718 -0.13379 0.000001000.00000 96 D47 -0.04181 0.06302 0.000001000.00000 97 D48 0.15117 -0.11463 0.000001000.00000 RFO step: Lambda0=4.899489886D-05 Lambda=-9.79830292D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01942971 RMS(Int)= 0.00026828 Iteration 2 RMS(Cart)= 0.00027221 RMS(Int)= 0.00009454 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07777 -0.00009 0.00000 -0.00132 -0.00132 2.07645 R2 2.08054 -0.00007 0.00000 -0.00015 -0.00015 2.08039 R3 2.60857 0.00510 0.00000 0.00724 0.00720 2.61577 R4 3.98968 -0.00004 0.00000 -0.00392 -0.00395 3.98573 R5 2.08296 0.00016 0.00000 -0.00150 -0.00150 2.08146 R6 2.63103 0.00619 0.00000 0.01480 0.01474 2.64576 R7 2.08213 -0.00029 0.00000 0.00050 0.00050 2.08264 R8 2.59946 0.01049 0.00000 0.02040 0.02037 2.61984 R9 2.07640 0.00067 0.00000 -0.00104 -0.00104 2.07536 R10 2.07874 0.00084 0.00000 0.00097 0.00097 2.07972 R11 3.98915 -0.00050 0.00000 0.04382 0.04382 4.03297 R12 4.35615 -0.00019 0.00000 0.03721 0.03725 4.39341 R13 2.08049 -0.00035 0.00000 -0.00112 -0.00112 2.07937 R14 2.07771 -0.00036 0.00000 0.00094 0.00094 2.07865 R15 2.62075 -0.00030 0.00000 -0.01225 -0.01219 2.60856 R16 2.07619 0.00024 0.00000 0.00084 0.00084 2.07704 R17 2.07661 0.00194 0.00000 0.00303 0.00306 2.07967 A1 2.00545 -0.00049 0.00000 -0.00553 -0.00552 1.99992 A2 2.08468 0.00016 0.00000 0.01200 0.01201 2.09669 A3 1.78206 0.00070 0.00000 -0.00946 -0.00936 1.77271 A4 2.11576 0.00055 0.00000 -0.00546 -0.00547 2.11029 A5 1.55635 -0.00030 0.00000 0.00242 0.00228 1.55863 A6 1.73920 -0.00089 0.00000 0.00290 0.00295 1.74215 A7 2.08447 0.00064 0.00000 0.00734 0.00743 2.09190 A8 2.11606 -0.00109 0.00000 -0.00425 -0.00442 2.11164 A9 2.06815 0.00034 0.00000 -0.00148 -0.00145 2.06670 A10 2.07899 -0.00111 0.00000 -0.01704 -0.01696 2.06202 A11 2.09526 0.00154 0.00000 0.03199 0.03184 2.12710 A12 2.09783 -0.00059 0.00000 -0.01631 -0.01627 2.08156 A13 2.09014 0.00104 0.00000 0.00860 0.00857 2.09870 A14 2.12001 -0.00047 0.00000 -0.00708 -0.00707 2.11293 A15 1.73914 -0.00202 0.00000 -0.01017 -0.01036 1.72878 A16 2.00320 -0.00040 0.00000 0.00341 0.00339 2.00659 A17 1.77069 0.00099 0.00000 -0.00353 -0.00346 1.76723 A18 1.54875 0.00061 0.00000 0.00079 0.00080 1.54956 A19 1.39807 -0.00055 0.00000 -0.00036 -0.00038 1.39770 A20 1.57129 -0.00032 0.00000 0.01281 0.01255 1.58383 A21 1.59040 -0.00141 0.00000 -0.00822 -0.00801 1.58239 A22 1.91428 0.00271 0.00000 0.02159 0.02138 1.93566 A23 2.02127 -0.00018 0.00000 -0.01148 -0.01152 2.00975 A24 2.08285 -0.00011 0.00000 0.00681 0.00643 2.08928 A25 2.09854 -0.00020 0.00000 -0.00739 -0.00740 2.09114 A26 1.90837 0.00143 0.00000 0.00222 0.00214 1.91051 A27 1.59959 0.00010 0.00000 -0.01539 -0.01549 1.58411 A28 1.56832 -0.00079 0.00000 -0.00410 -0.00409 1.56423 A29 2.10621 -0.00121 0.00000 -0.01429 -0.01435 2.09186 A30 2.08715 0.00064 0.00000 0.01708 0.01706 2.10421 A31 2.00821 0.00025 0.00000 0.00483 0.00474 2.01296 A32 1.38065 0.00034 0.00000 0.00337 0.00337 1.38402 D1 -0.00345 0.00053 0.00000 0.01987 0.01992 0.01647 D2 -2.96014 0.00118 0.00000 0.00988 0.00993 -2.95021 D3 -2.71186 0.00006 0.00000 0.01843 0.01848 -2.69337 D4 0.61464 0.00072 0.00000 0.00843 0.00849 0.62313 D5 1.91450 0.00085 0.00000 0.01496 0.01518 1.92967 D6 -1.04219 0.00151 0.00000 0.00496 0.00519 -1.03701 D7 -1.11703 0.00065 0.00000 0.00968 0.00978 -1.10725 D8 0.90434 0.00045 0.00000 -0.00160 -0.00161 0.90274 D9 3.04788 0.00030 0.00000 -0.00779 -0.00785 3.04002 D10 0.89562 0.00014 0.00000 0.00376 0.00385 0.89947 D11 2.91699 -0.00006 0.00000 -0.00753 -0.00754 2.90945 D12 -1.22266 -0.00021 0.00000 -0.01371 -0.01378 -1.23644 D13 3.01728 0.00056 0.00000 -0.00108 -0.00102 3.01626 D14 -1.24453 0.00036 0.00000 -0.01237 -0.01241 -1.25694 D15 0.89901 0.00021 0.00000 -0.01856 -0.01866 0.88035 D16 2.97086 -0.00072 0.00000 0.00722 0.00728 2.97815 D17 -0.01150 0.00050 0.00000 0.01846 0.01864 0.00714 D18 0.01249 -0.00011 0.00000 -0.00360 -0.00349 0.00900 D19 -2.96987 0.00112 0.00000 0.00764 0.00787 -2.96200 D20 2.97085 -0.00150 0.00000 -0.04208 -0.04221 2.92865 D21 -0.58403 -0.00111 0.00000 -0.02732 -0.02733 -0.61136 D22 1.06464 -0.00175 0.00000 -0.03430 -0.03429 1.03035 D23 -0.00978 -0.00021 0.00000 -0.03071 -0.03073 -0.04051 D24 2.71853 0.00018 0.00000 -0.01595 -0.01585 2.70268 D25 -1.91598 -0.00047 0.00000 -0.02293 -0.02282 -1.93880 D26 2.15297 -0.00156 0.00000 -0.01386 -0.01400 2.13897 D27 -1.38276 -0.00086 0.00000 0.00153 0.00146 -1.38130 D28 -0.93344 0.00108 0.00000 0.02123 0.02118 -0.91226 D29 1.22098 0.00019 0.00000 -0.00056 -0.00062 1.22035 D30 -3.05388 0.00041 0.00000 0.00399 0.00396 -3.04992 D31 -3.08431 0.00034 0.00000 0.01678 0.01675 -3.06756 D32 -0.92989 -0.00055 0.00000 -0.00501 -0.00505 -0.93495 D33 1.07844 -0.00033 0.00000 -0.00047 -0.00047 1.07797 D34 1.19110 0.00056 0.00000 0.01338 0.01336 1.20446 D35 -2.93766 -0.00034 0.00000 -0.00842 -0.00845 -2.94611 D36 -0.92933 -0.00012 0.00000 -0.00387 -0.00386 -0.93320 D37 -0.86068 -0.00005 0.00000 -0.00553 -0.00550 -0.86618 D38 0.01149 0.00086 0.00000 0.01304 0.01299 0.02449 D39 -1.80549 0.00035 0.00000 0.03833 0.03826 -1.76723 D40 1.77984 0.00111 0.00000 0.01743 0.01742 1.79726 D41 -1.76231 -0.00044 0.00000 -0.02015 -0.02018 -1.78250 D42 2.70389 -0.00095 0.00000 0.00515 0.00508 2.70897 D43 0.00603 -0.00019 0.00000 -0.01575 -0.01575 -0.00972 D44 1.81701 0.00083 0.00000 0.01369 0.01362 1.83063 D45 0.00003 0.00032 0.00000 0.03899 0.03889 0.03891 D46 -2.69783 0.00108 0.00000 0.01809 0.01805 -2.67978 D47 -1.56017 -0.00114 0.00000 -0.00648 -0.00640 -1.56656 D48 2.00126 -0.00006 0.00000 -0.02131 -0.02146 1.97981 Item Value Threshold Converged? Maximum Force 0.010487 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.086251 0.001800 NO RMS Displacement 0.019329 0.001200 NO Predicted change in Energy=-4.748853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876470 -0.303379 0.669091 2 1 0 -2.956767 -0.204464 0.494288 3 1 0 -1.543185 -1.324351 0.910968 4 6 0 -1.131127 0.797778 1.053719 5 1 0 -1.625861 1.771015 1.199552 6 6 0 0.268244 0.754003 1.061465 7 1 0 0.816952 1.696172 1.222173 8 6 0 0.967298 -0.380765 0.679870 9 1 0 2.049999 -0.330143 0.502913 10 1 0 0.578714 -1.387124 0.897661 11 6 0 -1.151914 -0.559834 -1.295036 12 1 0 -1.709727 -1.503245 -1.393034 13 1 0 -1.692449 0.339354 -1.625539 14 6 0 0.228264 -0.576189 -1.312682 15 1 0 0.782175 0.321407 -1.621829 16 1 0 0.775380 -1.525599 -1.414754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098809 0.000000 3 H 1.100894 1.850942 0.000000 4 C 1.384205 2.156482 2.166472 0.000000 5 H 2.155761 2.484195 3.109889 1.101462 0.000000 6 C 2.423183 3.411898 2.761066 1.400077 2.154302 7 H 3.399798 4.287562 3.845862 2.151860 2.444064 8 C 2.844842 3.932406 2.691893 2.435593 3.409501 9 H 3.930075 5.008351 3.750457 3.419818 4.290934 10 H 2.693451 3.749804 2.122869 2.778796 3.863306 11 C 2.109157 2.566216 2.367284 2.712967 3.446803 12 H 2.391618 2.608434 2.316930 3.408238 4.177238 13 H 2.390041 2.527431 3.037114 2.775547 3.167843 14 C 2.903749 3.680727 2.939796 3.055419 3.906209 15 H 3.564697 4.328300 3.811939 3.323584 3.982485 16 H 3.587275 4.395312 3.290171 3.889243 4.844401 6 7 8 9 10 6 C 0.000000 7 H 1.102084 0.000000 8 C 1.386358 2.151828 0.000000 9 H 2.159167 2.478647 1.098234 0.000000 10 H 2.169712 3.109466 1.100540 1.854107 0.000000 11 C 3.048953 3.911820 2.902306 3.679351 2.913315 12 H 3.877126 4.843520 3.566982 4.371078 3.240020 13 H 3.352051 4.030821 3.592735 4.357115 3.808602 14 C 2.721688 3.454804 2.134157 2.583726 2.380346 15 H 2.766103 3.159040 2.413531 2.558598 3.050951 16 H 3.403739 4.163523 2.394772 2.594459 2.324891 11 12 13 14 15 11 C 0.000000 12 H 1.100357 0.000000 13 H 1.099977 1.857291 0.000000 14 C 1.380388 2.149814 2.150637 0.000000 15 H 2.150367 3.096979 2.474692 1.099121 0.000000 16 H 2.159050 2.485303 3.100430 1.100515 1.858591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375669 1.420744 0.505416 2 1 0 0.255038 2.503085 0.359234 3 1 0 0.098085 1.060170 1.507863 4 6 0 1.255771 0.706147 -0.288809 5 1 0 1.847188 1.227356 -1.058086 6 6 0 1.261496 -0.693885 -0.279103 7 1 0 1.865904 -1.216555 -1.038113 8 6 0 0.388561 -1.424059 0.512616 9 1 0 0.273789 -2.505231 0.357657 10 1 0 0.086589 -1.062668 1.507301 11 6 0 -1.456647 0.686733 -0.237813 12 1 0 -2.006916 1.218559 0.552852 13 1 0 -1.318523 1.251046 -1.171848 14 6 0 -1.460150 -0.693404 -0.263939 15 1 0 -1.288365 -1.223144 -1.211532 16 1 0 -2.000992 -1.266266 0.504470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3585406 3.8493368 2.4406172 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0621581956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003133 0.000587 0.001970 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111829689268 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001635522 0.001287812 0.001352794 2 1 0.000003485 0.000345075 -0.000050519 3 1 0.000397552 -0.000131602 -0.000427584 4 6 0.003458448 -0.003491689 -0.000747971 5 1 0.000052627 -0.000092963 -0.000289316 6 6 0.000729870 -0.003210135 -0.001026634 7 1 -0.000088672 0.000100758 -0.000521118 8 6 -0.005751601 0.004434847 0.000594889 9 1 -0.000003887 0.000320513 0.000664113 10 1 -0.000109970 0.000148605 -0.000458085 11 6 -0.002728999 -0.000537491 -0.001961960 12 1 -0.000418209 -0.000136425 0.000386788 13 1 -0.000190950 0.000204598 0.000228077 14 6 0.003113407 0.000397826 0.002426603 15 1 0.000528916 0.000068113 -0.000211086 16 1 -0.000627541 0.000292159 0.000041010 ------------------------------------------------------------------- Cartesian Forces: Max 0.005751601 RMS 0.001621028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006433355 RMS 0.000983992 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05879 0.00169 0.00904 0.01029 0.01600 Eigenvalues --- 0.01810 0.01902 0.02402 0.02608 0.02962 Eigenvalues --- 0.03389 0.03675 0.04047 0.04254 0.04658 Eigenvalues --- 0.04712 0.04884 0.05175 0.05363 0.06133 Eigenvalues --- 0.07185 0.07441 0.09461 0.10354 0.12080 Eigenvalues --- 0.12761 0.13834 0.17263 0.30144 0.35566 Eigenvalues --- 0.36963 0.37074 0.37166 0.37744 0.38259 Eigenvalues --- 0.38600 0.39813 0.40258 0.48772 0.49605 Eigenvalues --- 0.55794 0.636231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 D41 D4 1 0.53261 0.44894 0.25662 0.16576 -0.16504 R12 D21 D39 D24 D46 1 0.15143 0.15003 0.14777 0.13915 -0.13127 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00075 -0.00451 -0.00017 -0.05879 2 R2 0.00065 -0.00975 -0.00037 0.00169 3 R3 0.04898 -0.09944 -0.00003 0.00904 4 R4 -0.20646 0.53261 -0.00018 0.01029 5 R5 -0.00449 0.00459 0.00029 0.01600 6 R6 -0.03425 0.07334 0.00003 0.01810 7 R7 -0.00406 0.00450 -0.00016 0.01902 8 R8 0.04994 -0.10843 0.00018 0.02402 9 R9 -0.00115 -0.00838 0.00006 0.02608 10 R10 0.00236 -0.01052 0.00016 0.02962 11 R11 -0.13022 0.44894 0.00000 0.03389 12 R12 0.41473 0.15143 0.00001 0.03675 13 R13 -0.00018 -0.01063 -0.00040 0.04047 14 R14 -0.00044 -0.00550 -0.00027 0.04254 15 R15 0.04370 -0.12414 -0.00002 0.04658 16 R16 -0.00104 -0.01177 -0.00005 0.04712 17 R17 0.00216 -0.01483 -0.00013 0.04884 18 A1 -0.00907 0.00373 -0.00018 0.05175 19 A2 -0.02375 0.03888 0.00033 0.05363 20 A3 -0.02393 -0.03205 -0.00077 0.06133 21 A4 -0.03536 0.03331 -0.00075 0.07185 22 A5 0.00827 -0.08775 -0.00070 0.07441 23 A6 0.17161 -0.06523 0.00111 0.09461 24 A7 -0.00177 0.00532 -0.00090 0.10354 25 A8 -0.03313 0.04710 -0.00101 0.12080 26 A9 0.02578 -0.04389 0.00092 0.12761 27 A10 0.02660 -0.04057 -0.00229 0.13834 28 A11 -0.02746 0.03846 0.00066 0.17263 29 A12 -0.00701 0.00430 -0.00088 0.30144 30 A13 -0.00708 0.03499 -0.00025 0.35566 31 A14 -0.06989 0.01316 0.00215 0.36963 32 A15 0.14217 -0.04545 0.00090 0.37074 33 A16 0.01345 0.01139 -0.00038 0.37166 34 A17 -0.12864 -0.03504 -0.00099 0.37744 35 A18 0.14655 -0.07757 0.00020 0.38259 36 A19 -0.12753 0.05007 0.00048 0.38600 37 A20 0.12641 -0.11305 -0.00039 0.39813 38 A21 0.02737 -0.09498 0.00020 0.40258 39 A22 0.03321 0.00060 -0.00423 0.48772 40 A23 -0.00923 -0.01165 0.00517 0.49605 41 A24 -0.03887 0.06418 -0.00032 0.55794 42 A25 -0.03525 0.03676 -0.00542 0.63623 43 A26 -0.04527 -0.01697 0.000001000.00000 44 A27 0.09474 -0.07320 0.000001000.00000 45 A28 0.12493 -0.08658 0.000001000.00000 46 A29 -0.03207 0.02484 0.000001000.00000 47 A30 -0.01321 0.06795 0.000001000.00000 48 A31 -0.02375 -0.02481 0.000001000.00000 49 A32 -0.10587 0.05916 0.000001000.00000 50 D1 0.02419 0.09273 0.000001000.00000 51 D2 0.08263 0.03997 0.000001000.00000 52 D3 0.20964 -0.11228 0.000001000.00000 53 D4 0.26808 -0.16504 0.000001000.00000 54 D5 0.10203 0.02458 0.000001000.00000 55 D6 0.16047 -0.02818 0.000001000.00000 56 D7 -0.02206 -0.03971 0.000001000.00000 57 D8 -0.02836 -0.05539 0.000001000.00000 58 D9 -0.04604 -0.05846 0.000001000.00000 59 D10 -0.03149 -0.05783 0.000001000.00000 60 D11 -0.03778 -0.07351 0.000001000.00000 61 D12 -0.05547 -0.07659 0.000001000.00000 62 D13 -0.05030 -0.04695 0.000001000.00000 63 D14 -0.05659 -0.06263 0.000001000.00000 64 D15 -0.07428 -0.06570 0.000001000.00000 65 D16 -0.13693 0.04868 0.000001000.00000 66 D17 -0.08321 0.03376 0.000001000.00000 67 D18 -0.07672 -0.00799 0.000001000.00000 68 D19 -0.02300 -0.02291 0.000001000.00000 69 D20 -0.10741 -0.02736 0.000001000.00000 70 D21 -0.29081 0.15003 0.000001000.00000 71 D22 -0.04387 0.03282 0.000001000.00000 72 D23 -0.05625 -0.03824 0.000001000.00000 73 D24 -0.23966 0.13915 0.000001000.00000 74 D25 0.00728 0.02194 0.000001000.00000 75 D26 0.22784 -0.09721 0.000001000.00000 76 D27 0.05035 0.07647 0.000001000.00000 77 D28 0.03845 -0.03794 0.000001000.00000 78 D29 0.03316 -0.04616 0.000001000.00000 79 D30 0.01077 -0.07191 0.000001000.00000 80 D31 0.03862 -0.04842 0.000001000.00000 81 D32 0.03333 -0.05664 0.000001000.00000 82 D33 0.01094 -0.08239 0.000001000.00000 83 D34 0.00315 -0.04131 0.000001000.00000 84 D35 -0.00214 -0.04953 0.000001000.00000 85 D36 -0.02453 -0.07528 0.000001000.00000 86 D37 0.07325 -0.12993 0.000001000.00000 87 D38 0.01114 0.05691 0.000001000.00000 88 D39 -0.06161 0.14777 0.000001000.00000 89 D40 0.13129 -0.03068 0.000001000.00000 90 D41 -0.15102 0.16576 0.000001000.00000 91 D42 -0.22377 0.25662 0.000001000.00000 92 D43 -0.03088 0.07818 0.000001000.00000 93 D44 0.04979 -0.04369 0.000001000.00000 94 D45 -0.02297 0.04718 0.000001000.00000 95 D46 0.16993 -0.13127 0.000001000.00000 96 D47 -0.04453 0.06051 0.000001000.00000 97 D48 0.14217 -0.12051 0.000001000.00000 RFO step: Lambda0=4.875752195D-07 Lambda=-3.45016392D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01694531 RMS(Int)= 0.00022802 Iteration 2 RMS(Cart)= 0.00020649 RMS(Int)= 0.00011346 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07645 0.00004 0.00000 -0.00049 -0.00049 2.07596 R2 2.08039 0.00015 0.00000 -0.00129 -0.00129 2.07910 R3 2.61577 -0.00238 0.00000 -0.00423 -0.00416 2.61161 R4 3.98573 -0.00060 0.00000 0.04963 0.04957 4.03530 R5 2.08146 -0.00014 0.00000 0.00055 0.00055 2.08201 R6 2.64576 -0.00411 0.00000 -0.00122 -0.00116 2.64460 R7 2.08264 -0.00003 0.00000 -0.00072 -0.00072 2.08192 R8 2.61984 -0.00643 0.00000 -0.00256 -0.00257 2.61727 R9 2.07536 -0.00010 0.00000 0.00107 0.00107 2.07643 R10 2.07972 -0.00008 0.00000 0.00127 0.00124 2.08096 R11 4.03297 -0.00089 0.00000 -0.05375 -0.05378 3.97919 R12 4.39341 -0.00022 0.00000 -0.04128 -0.04121 4.35220 R13 2.07937 0.00029 0.00000 -0.00142 -0.00142 2.07795 R14 2.07865 0.00019 0.00000 -0.00182 -0.00182 2.07684 R15 2.60856 0.00183 0.00000 0.00308 0.00302 2.61158 R16 2.07704 0.00038 0.00000 0.00073 0.00073 2.07777 R17 2.07967 -0.00082 0.00000 0.00145 0.00143 2.08110 A1 1.99992 0.00020 0.00000 0.00298 0.00290 2.00283 A2 2.09669 0.00005 0.00000 -0.00098 -0.00108 2.09561 A3 1.77271 -0.00069 0.00000 0.00523 0.00522 1.77793 A4 2.11029 -0.00017 0.00000 0.01018 0.00985 2.12014 A5 1.55863 0.00019 0.00000 -0.01434 -0.01428 1.54435 A6 1.74215 0.00030 0.00000 -0.01909 -0.01900 1.72314 A7 2.09190 -0.00068 0.00000 -0.00254 -0.00255 2.08936 A8 2.11164 0.00114 0.00000 0.00186 0.00183 2.11347 A9 2.06670 -0.00039 0.00000 -0.00132 -0.00136 2.06534 A10 2.06202 0.00049 0.00000 0.00338 0.00341 2.06544 A11 2.12710 -0.00091 0.00000 -0.01007 -0.01019 2.11692 A12 2.08156 0.00048 0.00000 0.00484 0.00484 2.08640 A13 2.09870 -0.00063 0.00000 -0.00109 -0.00114 2.09757 A14 2.11293 0.00023 0.00000 -0.00056 -0.00063 2.11230 A15 1.72878 0.00101 0.00000 0.00324 0.00316 1.73194 A16 2.00659 0.00019 0.00000 -0.00573 -0.00581 2.00078 A17 1.76723 -0.00030 0.00000 0.01418 0.01418 1.78141 A18 1.54956 -0.00017 0.00000 0.00177 0.00181 1.55136 A19 1.39770 0.00009 0.00000 -0.00318 -0.00321 1.39449 A20 1.58383 0.00033 0.00000 -0.02800 -0.02790 1.55593 A21 1.58239 0.00115 0.00000 -0.01011 -0.00996 1.57243 A22 1.93566 -0.00231 0.00000 -0.01014 -0.01030 1.92536 A23 2.00975 -0.00022 0.00000 0.01095 0.01044 2.02019 A24 2.08928 0.00065 0.00000 0.00510 0.00459 2.09387 A25 2.09114 -0.00003 0.00000 0.00629 0.00598 2.09712 A26 1.91051 -0.00022 0.00000 0.00374 0.00368 1.91419 A27 1.58411 -0.00029 0.00000 0.02365 0.02364 1.60775 A28 1.56423 0.00061 0.00000 0.00233 0.00234 1.56657 A29 2.09186 0.00052 0.00000 0.00218 0.00187 2.09373 A30 2.10421 -0.00055 0.00000 -0.00908 -0.00909 2.09512 A31 2.01296 -0.00001 0.00000 -0.00529 -0.00547 2.00749 A32 1.38402 -0.00035 0.00000 -0.00372 -0.00373 1.38029 D1 0.01647 -0.00012 0.00000 -0.00449 -0.00446 0.01201 D2 -2.95021 -0.00051 0.00000 0.00908 0.00908 -2.94113 D3 -2.69337 -0.00038 0.00000 -0.03792 -0.03796 -2.73133 D4 0.62313 -0.00077 0.00000 -0.02435 -0.02442 0.59871 D5 1.92967 -0.00075 0.00000 -0.01143 -0.01129 1.91839 D6 -1.03701 -0.00114 0.00000 0.00213 0.00225 -1.03476 D7 -1.10725 -0.00011 0.00000 0.00012 0.00016 -1.10709 D8 0.90274 -0.00029 0.00000 0.01034 0.01039 0.91313 D9 3.04002 -0.00039 0.00000 0.01001 0.00993 3.04995 D10 0.89947 0.00008 0.00000 0.00044 0.00039 0.89985 D11 2.90945 -0.00011 0.00000 0.01066 0.01062 2.92007 D12 -1.23644 -0.00020 0.00000 0.01033 0.01015 -1.22629 D13 3.01626 -0.00003 0.00000 0.00628 0.00637 3.02262 D14 -1.25694 -0.00021 0.00000 0.01650 0.01660 -1.24034 D15 0.88035 -0.00030 0.00000 0.01617 0.01613 0.89648 D16 2.97815 0.00017 0.00000 -0.01972 -0.01962 2.95852 D17 0.00714 -0.00031 0.00000 -0.00770 -0.00760 -0.00046 D18 0.00900 -0.00018 0.00000 -0.00622 -0.00615 0.00286 D19 -2.96200 -0.00067 0.00000 0.00580 0.00587 -2.95613 D20 2.92865 0.00105 0.00000 0.04727 0.04728 2.97593 D21 -0.61136 0.00049 0.00000 0.02430 0.02438 -0.58698 D22 1.03035 0.00096 0.00000 0.02828 0.02833 1.05869 D23 -0.04051 0.00056 0.00000 0.05958 0.05960 0.01910 D24 2.70268 0.00000 0.00000 0.03662 0.03670 2.73937 D25 -1.93880 0.00047 0.00000 0.04060 0.04066 -1.89814 D26 2.13897 0.00091 0.00000 0.00895 0.00889 2.14787 D27 -1.38130 0.00021 0.00000 -0.01195 -0.01189 -1.39319 D28 -0.91226 -0.00057 0.00000 -0.00692 -0.00685 -0.91911 D29 1.22035 -0.00018 0.00000 0.00641 0.00649 1.22685 D30 -3.04992 -0.00018 0.00000 0.00113 0.00122 -3.04870 D31 -3.06756 -0.00015 0.00000 -0.01144 -0.01144 -3.07900 D32 -0.93495 0.00024 0.00000 0.00189 0.00191 -0.93304 D33 1.07797 0.00024 0.00000 -0.00339 -0.00337 1.07460 D34 1.20446 -0.00028 0.00000 -0.00695 -0.00694 1.19752 D35 -2.94611 0.00010 0.00000 0.00638 0.00641 -2.93971 D36 -0.93320 0.00011 0.00000 0.00110 0.00113 -0.93207 D37 -0.86618 0.00023 0.00000 0.00404 0.00411 -0.86207 D38 0.02449 -0.00066 0.00000 -0.01138 -0.01133 0.01315 D39 -1.76723 -0.00040 0.00000 -0.04458 -0.04455 -1.81178 D40 1.79726 -0.00031 0.00000 -0.01030 -0.01032 1.78695 D41 -1.78250 0.00014 0.00000 0.02829 0.02841 -1.75409 D42 2.70897 0.00040 0.00000 -0.00491 -0.00481 2.70416 D43 -0.00972 0.00049 0.00000 0.02937 0.02942 0.01970 D44 1.83063 -0.00078 0.00000 -0.02777 -0.02783 1.80280 D45 0.03891 -0.00052 0.00000 -0.06098 -0.06105 -0.02214 D46 -2.67978 -0.00043 0.00000 -0.02669 -0.02681 -2.70660 D47 -1.56656 0.00000 0.00000 0.00041 0.00052 -1.56604 D48 1.97981 -0.00004 0.00000 0.03144 0.03138 2.01119 Item Value Threshold Converged? Maximum Force 0.006433 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.080066 0.001800 NO RMS Displacement 0.016995 0.001200 NO Predicted change in Energy=-1.784448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878160 -0.313138 0.687909 2 1 0 -2.959365 -0.217313 0.518707 3 1 0 -1.534593 -1.335670 0.904365 4 6 0 -1.134627 0.791438 1.058052 5 1 0 -1.632920 1.764696 1.193453 6 6 0 0.264384 0.757088 1.048678 7 1 0 0.811682 1.704201 1.179804 8 6 0 0.953420 -0.382920 0.669427 9 1 0 2.041140 -0.346291 0.518146 10 1 0 0.553490 -1.385982 0.885186 11 6 0 -1.141249 -0.547642 -1.302531 12 1 0 -1.704493 -1.488634 -1.382659 13 1 0 -1.680243 0.359145 -1.610843 14 6 0 0.240588 -0.567960 -1.303285 15 1 0 0.802610 0.317738 -1.632807 16 1 0 0.777862 -1.524118 -1.402777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098552 0.000000 3 H 1.100210 1.851872 0.000000 4 C 1.382004 2.153635 2.169834 0.000000 5 H 2.152467 2.478528 3.115367 1.101753 0.000000 6 C 2.421990 3.409236 2.763473 1.399464 2.153136 7 H 3.398068 4.283697 3.849894 2.153156 2.445389 8 C 2.832500 3.919188 2.674534 2.426950 3.402354 9 H 3.923115 5.002168 3.730134 3.416346 4.290807 10 H 2.665114 3.720248 2.088776 2.760576 3.847361 11 C 2.135388 2.594527 2.376151 2.713951 3.437817 12 H 2.387301 2.608862 2.298422 3.388296 4.150378 13 H 2.403206 2.550185 3.036427 2.758184 3.137179 14 C 2.918712 3.698960 2.935023 3.052063 3.896795 15 H 3.601424 4.366664 3.825378 3.349329 4.001655 16 H 3.590529 4.400763 3.271982 3.882667 4.834106 6 7 8 9 10 6 C 0.000000 7 H 1.101704 0.000000 8 C 1.384999 2.153288 0.000000 9 H 2.157724 2.480700 1.098800 0.000000 10 H 2.168655 3.114914 1.101194 1.851696 0.000000 11 C 3.034190 3.879010 2.881560 3.671921 2.891549 12 H 3.851123 4.805367 3.535274 4.352904 3.201897 13 H 3.318583 3.975749 3.561808 4.344989 3.776930 14 C 2.699638 3.413882 2.105697 2.570746 2.357217 15 H 2.770033 3.135784 2.411212 2.569337 3.050412 16 H 3.387802 4.134358 2.372168 2.583233 2.303086 11 12 13 14 15 11 C 0.000000 12 H 1.099604 0.000000 13 H 1.099016 1.861974 0.000000 14 C 1.381986 2.153434 2.154926 0.000000 15 H 2.153266 3.100180 2.483296 1.099506 0.000000 16 H 2.155584 2.482690 3.103588 1.101273 1.856330 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580105 1.359706 0.510948 2 1 0 0.611249 2.447698 0.362222 3 1 0 0.236602 1.040441 1.506206 4 6 0 1.339767 0.529169 -0.290961 5 1 0 1.984497 0.963864 -1.071489 6 6 0 1.143914 -0.856517 -0.286869 7 1 0 1.644414 -1.457745 -1.062610 8 6 0 0.184002 -1.444948 0.519693 9 1 0 -0.063123 -2.508674 0.398123 10 1 0 -0.059770 -1.027201 1.508981 11 6 0 -1.352743 0.867368 -0.251669 12 1 0 -1.804028 1.478292 0.543468 13 1 0 -1.120593 1.396365 -1.186605 14 6 0 -1.532281 -0.502902 -0.255472 15 1 0 -1.463447 -1.063118 -1.199047 16 1 0 -2.142379 -0.981177 0.526728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3654076 3.8633604 2.4574672 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2011472654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997672 0.003107 -0.001191 0.068107 Ang= 7.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111753599076 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000997955 0.001906080 0.001109583 2 1 -0.000057705 0.000038557 -0.000011282 3 1 0.000165365 0.000016127 0.000059624 4 6 0.001158079 -0.001941104 -0.001507328 5 1 -0.000028704 -0.000110519 0.000265506 6 6 0.001031483 -0.002626788 -0.000698189 7 1 0.000001901 -0.000140210 0.000423061 8 6 -0.002559418 0.003303270 0.002444660 9 1 -0.000213746 0.000477931 -0.000415458 10 1 0.000275589 0.000045035 0.000533153 11 6 0.000113658 -0.000457786 0.000237814 12 1 -0.000359665 0.000029643 -0.000707058 13 1 -0.000157006 -0.000176119 -0.000441001 14 6 -0.000098223 -0.000904988 -0.001519580 15 1 0.000163563 0.000382983 0.000606197 16 1 -0.000433126 0.000157887 -0.000379700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303270 RMS 0.001035347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004093681 RMS 0.000577720 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06789 0.00769 0.00862 0.01206 0.01455 Eigenvalues --- 0.01791 0.01882 0.02412 0.02606 0.02961 Eigenvalues --- 0.03374 0.03566 0.04057 0.04263 0.04645 Eigenvalues --- 0.04725 0.04809 0.05176 0.05323 0.06066 Eigenvalues --- 0.07165 0.07330 0.09453 0.10322 0.12065 Eigenvalues --- 0.12812 0.14146 0.17660 0.30195 0.35531 Eigenvalues --- 0.37022 0.37131 0.37177 0.37776 0.38276 Eigenvalues --- 0.38619 0.39816 0.40271 0.49276 0.50520 Eigenvalues --- 0.55794 0.648611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 D4 D41 1 0.57287 0.41874 0.24035 -0.18799 0.15978 D24 R12 D46 D3 D39 1 0.15403 0.14747 -0.13442 -0.13281 0.12818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00086 -0.00585 0.00122 -0.06789 2 R2 0.00028 -0.01040 -0.00032 0.00769 3 R3 0.04792 -0.11015 0.00051 0.00862 4 R4 -0.19220 0.57287 -0.00009 0.01206 5 R5 -0.00431 0.00496 0.00131 0.01455 6 R6 -0.03529 0.07033 0.00002 0.01791 7 R7 -0.00435 0.00586 -0.00018 0.01882 8 R8 0.05058 -0.12080 -0.00031 0.02412 9 R9 -0.00068 -0.00793 0.00008 0.02606 10 R10 0.00329 -0.00746 -0.00009 0.02961 11 R11 -0.15318 0.41874 -0.00005 0.03374 12 R12 0.41154 0.14747 -0.00024 0.03566 13 R13 -0.00063 -0.01231 0.00031 0.04057 14 R14 -0.00105 -0.00564 0.00000 0.04263 15 R15 0.04564 -0.12661 -0.00017 0.04645 16 R16 -0.00070 -0.00804 0.00009 0.04725 17 R17 0.00288 -0.01666 -0.00031 0.04809 18 A1 -0.00726 0.00050 -0.00010 0.05176 19 A2 -0.02313 0.05110 0.00035 0.05323 20 A3 -0.02262 -0.04357 -0.00013 0.06066 21 A4 -0.02953 0.03123 0.00011 0.07165 22 A5 0.00120 -0.10122 0.00034 0.07330 23 A6 0.16942 -0.07460 0.00042 0.09453 24 A7 -0.00302 0.00491 0.00013 0.10322 25 A8 -0.03353 0.05240 -0.00021 0.12065 26 A9 0.02554 -0.04759 0.00036 0.12812 27 A10 0.02803 -0.05195 -0.00084 0.14146 28 A11 -0.03130 0.05012 0.00143 0.17660 29 A12 -0.00632 -0.00232 -0.00051 0.30195 30 A13 -0.00937 0.03438 0.00001 0.35531 31 A14 -0.07270 0.00765 -0.00032 0.37022 32 A15 0.14800 -0.03435 0.00055 0.37131 33 A16 0.01039 0.00956 -0.00042 0.37177 34 A17 -0.12732 -0.02333 -0.00049 0.37776 35 A18 0.15043 -0.07333 0.00038 0.38276 36 A19 -0.13216 0.04793 0.00049 0.38619 37 A20 0.11844 -0.11856 -0.00006 0.39816 38 A21 0.02399 -0.10373 0.00024 0.40271 39 A22 0.02958 -0.00245 -0.00108 0.49276 40 A23 -0.00172 -0.02160 -0.00315 0.50520 41 A24 -0.03386 0.07766 -0.00030 0.55794 42 A25 -0.03187 0.02944 -0.00350 0.64861 43 A26 -0.04479 -0.00711 0.000001000.00000 44 A27 0.10657 -0.06326 0.000001000.00000 45 A28 0.12910 -0.07519 0.000001000.00000 46 A29 -0.03313 0.00844 0.000001000.00000 47 A30 -0.01817 0.07151 0.000001000.00000 48 A31 -0.03019 -0.01957 0.000001000.00000 49 A32 -0.11063 0.05223 0.000001000.00000 50 D1 0.02215 0.11183 0.000001000.00000 51 D2 0.08772 0.05665 0.000001000.00000 52 D3 0.20057 -0.13281 0.000001000.00000 53 D4 0.26614 -0.18799 0.000001000.00000 54 D5 0.09927 0.02793 0.000001000.00000 55 D6 0.16484 -0.02725 0.000001000.00000 56 D7 -0.02318 -0.01833 0.000001000.00000 57 D8 -0.02591 -0.03767 0.000001000.00000 58 D9 -0.04316 -0.05169 0.000001000.00000 59 D10 -0.03191 -0.04304 0.000001000.00000 60 D11 -0.03464 -0.06238 0.000001000.00000 61 D12 -0.05189 -0.07640 0.000001000.00000 62 D13 -0.05089 -0.03272 0.000001000.00000 63 D14 -0.05362 -0.05206 0.000001000.00000 64 D15 -0.07087 -0.06608 0.000001000.00000 65 D16 -0.14912 0.02816 0.000001000.00000 66 D17 -0.08854 0.05471 0.000001000.00000 67 D18 -0.08154 -0.03162 0.000001000.00000 68 D19 -0.02095 -0.00507 0.000001000.00000 69 D20 -0.09071 -0.02282 0.000001000.00000 70 D21 -0.28645 0.12217 0.000001000.00000 71 D22 -0.03219 0.01570 0.000001000.00000 72 D23 -0.03289 0.00904 0.000001000.00000 73 D24 -0.22863 0.15403 0.000001000.00000 74 D25 0.02563 0.04756 0.000001000.00000 75 D26 0.23767 -0.08447 0.000001000.00000 76 D27 0.04897 0.05870 0.000001000.00000 77 D28 0.03270 -0.01468 0.000001000.00000 78 D29 0.03195 -0.03585 0.000001000.00000 79 D30 0.00809 -0.05915 0.000001000.00000 80 D31 0.03175 -0.03125 0.000001000.00000 81 D32 0.03100 -0.05243 0.000001000.00000 82 D33 0.00714 -0.07572 0.000001000.00000 83 D34 -0.00308 -0.02260 0.000001000.00000 84 D35 -0.00383 -0.04378 0.000001000.00000 85 D36 -0.02769 -0.06707 0.000001000.00000 86 D37 0.07482 -0.11758 0.000001000.00000 87 D38 0.00851 0.04760 0.000001000.00000 88 D39 -0.07833 0.12818 0.000001000.00000 89 D40 0.13167 -0.01668 0.000001000.00000 90 D41 -0.14303 0.15978 0.000001000.00000 91 D42 -0.22987 0.24035 0.000001000.00000 92 D43 -0.01987 0.09550 0.000001000.00000 93 D44 0.04266 -0.07014 0.000001000.00000 94 D45 -0.04418 0.01044 0.000001000.00000 95 D46 0.16582 -0.13442 0.000001000.00000 96 D47 -0.04403 0.03876 0.000001000.00000 97 D48 0.15703 -0.10484 0.000001000.00000 RFO step: Lambda0=2.198816845D-05 Lambda=-2.42214604D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01180946 RMS(Int)= 0.00009068 Iteration 2 RMS(Cart)= 0.00008352 RMS(Int)= 0.00003894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07596 0.00006 0.00000 0.00023 0.00023 2.07619 R2 2.07910 0.00005 0.00000 0.00078 0.00078 2.07988 R3 2.61161 -0.00187 0.00000 -0.00283 -0.00277 2.60884 R4 4.03530 0.00045 0.00000 -0.02656 -0.02656 4.00874 R5 2.08201 -0.00005 0.00000 0.00061 0.00061 2.08262 R6 2.64460 -0.00167 0.00000 -0.00647 -0.00644 2.63816 R7 2.08192 -0.00007 0.00000 0.00056 0.00056 2.08248 R8 2.61727 -0.00409 0.00000 -0.00775 -0.00778 2.60949 R9 2.07643 -0.00014 0.00000 0.00058 0.00058 2.07701 R10 2.08096 0.00002 0.00000 0.00010 0.00007 2.08103 R11 3.97919 0.00103 0.00000 0.01587 0.01585 3.99504 R12 4.35220 0.00058 0.00000 0.03386 0.03387 4.38607 R13 2.07795 0.00021 0.00000 0.00069 0.00069 2.07864 R14 2.07684 0.00006 0.00000 0.00102 0.00102 2.07786 R15 2.61158 -0.00017 0.00000 0.00389 0.00386 2.61543 R16 2.07777 0.00021 0.00000 0.00130 0.00130 2.07907 R17 2.08110 -0.00057 0.00000 -0.00242 -0.00241 2.07869 A1 2.00283 0.00009 0.00000 -0.00045 -0.00044 2.00238 A2 2.09561 0.00013 0.00000 0.00066 0.00067 2.09628 A3 1.77793 -0.00042 0.00000 -0.00678 -0.00680 1.77113 A4 2.12014 -0.00029 0.00000 -0.00231 -0.00235 2.11779 A5 1.54435 0.00003 0.00000 0.00297 0.00295 1.54730 A6 1.72314 0.00052 0.00000 0.00867 0.00874 1.73188 A7 2.08936 -0.00028 0.00000 -0.00300 -0.00304 2.08631 A8 2.11347 0.00049 0.00000 0.00629 0.00625 2.11972 A9 2.06534 -0.00015 0.00000 -0.00050 -0.00055 2.06479 A10 2.06544 0.00012 0.00000 -0.00189 -0.00186 2.06358 A11 2.11692 -0.00029 0.00000 -0.00088 -0.00099 2.11593 A12 2.08640 0.00020 0.00000 0.00095 0.00097 2.08737 A13 2.09757 -0.00039 0.00000 -0.00554 -0.00548 2.09209 A14 2.11230 0.00021 0.00000 0.00189 0.00184 2.11415 A15 1.73194 0.00067 0.00000 0.00697 0.00690 1.73884 A16 2.00078 0.00014 0.00000 0.00262 0.00262 2.00340 A17 1.78141 -0.00032 0.00000 -0.00744 -0.00743 1.77398 A18 1.55136 -0.00027 0.00000 0.00340 0.00342 1.55478 A19 1.39449 0.00026 0.00000 0.00075 0.00068 1.39517 A20 1.55593 0.00066 0.00000 0.01508 0.01512 1.57105 A21 1.57243 0.00070 0.00000 0.00981 0.00982 1.58225 A22 1.92536 -0.00122 0.00000 -0.00519 -0.00524 1.92012 A23 2.02019 -0.00026 0.00000 -0.00900 -0.00916 2.01103 A24 2.09387 0.00034 0.00000 0.00348 0.00346 2.09734 A25 2.09712 -0.00013 0.00000 -0.00271 -0.00273 2.09439 A26 1.91419 -0.00001 0.00000 0.00533 0.00530 1.91949 A27 1.60775 -0.00036 0.00000 -0.01943 -0.01943 1.58832 A28 1.56657 0.00021 0.00000 0.01012 0.01008 1.57666 A29 2.09373 0.00006 0.00000 -0.00335 -0.00339 2.09034 A30 2.09512 -0.00013 0.00000 0.00042 0.00039 2.09551 A31 2.00749 0.00015 0.00000 0.00493 0.00500 2.01248 A32 1.38029 0.00003 0.00000 -0.00451 -0.00453 1.37576 D1 0.01201 -0.00002 0.00000 0.00626 0.00626 0.01827 D2 -2.94113 -0.00041 0.00000 -0.01100 -0.01101 -2.95215 D3 -2.73133 0.00017 0.00000 0.01256 0.01257 -2.71876 D4 0.59871 -0.00022 0.00000 -0.00470 -0.00471 0.59400 D5 1.91839 -0.00014 0.00000 0.00407 0.00409 1.92248 D6 -1.03476 -0.00053 0.00000 -0.01319 -0.01318 -1.04794 D7 -1.10709 0.00014 0.00000 0.00488 0.00484 -1.10225 D8 0.91313 -0.00013 0.00000 -0.00436 -0.00432 0.90881 D9 3.04995 -0.00026 0.00000 -0.00424 -0.00425 3.04570 D10 0.89985 0.00021 0.00000 0.00461 0.00456 0.90441 D11 2.92007 -0.00006 0.00000 -0.00463 -0.00460 2.91547 D12 -1.22629 -0.00019 0.00000 -0.00451 -0.00454 -1.23082 D13 3.02262 -0.00005 0.00000 0.00330 0.00327 3.02589 D14 -1.24034 -0.00032 0.00000 -0.00594 -0.00589 -1.24623 D15 0.89648 -0.00045 0.00000 -0.00582 -0.00583 0.89066 D16 2.95852 0.00020 0.00000 0.00942 0.00948 2.96801 D17 -0.00046 0.00001 0.00000 0.02071 0.02075 0.02029 D18 0.00286 -0.00018 0.00000 -0.00733 -0.00731 -0.00445 D19 -2.95613 -0.00036 0.00000 0.00396 0.00396 -2.95217 D20 2.97593 -0.00008 0.00000 -0.03511 -0.03510 2.94083 D21 -0.58698 -0.00013 0.00000 -0.03735 -0.03732 -0.62430 D22 1.05869 0.00000 0.00000 -0.02864 -0.02860 1.03009 D23 0.01910 -0.00026 0.00000 -0.02339 -0.02338 -0.00428 D24 2.73937 -0.00031 0.00000 -0.02564 -0.02560 2.71377 D25 -1.89814 -0.00018 0.00000 -0.01693 -0.01689 -1.91503 D26 2.14787 0.00040 0.00000 0.00441 0.00439 2.15225 D27 -1.39319 0.00023 0.00000 0.00042 0.00044 -1.39276 D28 -0.91911 -0.00012 0.00000 0.00966 0.00974 -0.90937 D29 1.22685 -0.00022 0.00000 -0.00129 -0.00124 1.22561 D30 -3.04870 -0.00006 0.00000 0.00380 0.00380 -3.04490 D31 -3.07900 0.00016 0.00000 0.01559 0.01565 -3.06334 D32 -0.93304 0.00006 0.00000 0.00465 0.00468 -0.92836 D33 1.07460 0.00022 0.00000 0.00973 0.00972 1.08432 D34 1.19752 0.00010 0.00000 0.01271 0.01279 1.21031 D35 -2.93971 0.00000 0.00000 0.00177 0.00182 -2.93789 D36 -0.93207 0.00016 0.00000 0.00685 0.00686 -0.92521 D37 -0.86207 0.00006 0.00000 0.00937 0.00935 -0.85272 D38 0.01315 -0.00020 0.00000 -0.00091 -0.00087 0.01228 D39 -1.81178 0.00024 0.00000 0.02175 0.02178 -1.79000 D40 1.78695 0.00000 0.00000 0.01551 0.01553 1.80248 D41 -1.75409 -0.00039 0.00000 -0.01812 -0.01810 -1.77219 D42 2.70416 0.00004 0.00000 0.00454 0.00456 2.70872 D43 0.01970 -0.00020 0.00000 -0.00170 -0.00170 0.01800 D44 1.80280 -0.00020 0.00000 0.00659 0.00658 1.80938 D45 -0.02214 0.00024 0.00000 0.02925 0.02924 0.00711 D46 -2.70660 -0.00001 0.00000 0.02300 0.02299 -2.68361 D47 -1.56604 -0.00019 0.00000 -0.01776 -0.01772 -1.58377 D48 2.01119 -0.00041 0.00000 -0.02170 -0.02167 1.98952 Item Value Threshold Converged? Maximum Force 0.004094 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.047082 0.001800 NO RMS Displacement 0.011812 0.001200 NO Predicted change in Energy=-1.114457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873336 -0.309255 0.678022 2 1 0 -2.953798 -0.209307 0.505690 3 1 0 -1.535329 -1.332806 0.900438 4 6 0 -1.126976 0.790470 1.051429 5 1 0 -1.625568 1.763237 1.191777 6 6 0 0.268580 0.754419 1.061233 7 1 0 0.813557 1.701421 1.204718 8 6 0 0.958342 -0.377544 0.674292 9 1 0 2.043625 -0.327104 0.508016 10 1 0 0.571884 -1.384127 0.898241 11 6 0 -1.151051 -0.554452 -1.301430 12 1 0 -1.718246 -1.492497 -1.392502 13 1 0 -1.687067 0.350293 -1.622591 14 6 0 0.232815 -0.575611 -1.301496 15 1 0 0.792743 0.317256 -1.617246 16 1 0 0.769350 -1.529759 -1.409764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098674 0.000000 3 H 1.100625 1.852061 0.000000 4 C 1.380537 2.152827 2.167453 0.000000 5 H 2.149548 2.475044 3.111029 1.102074 0.000000 6 C 2.421995 3.408976 2.763412 1.396056 2.150012 7 H 3.397002 4.281645 3.849205 2.149185 2.439942 8 C 2.832504 3.919384 2.679937 2.419719 3.395191 9 H 3.920690 4.998812 3.738227 3.405434 4.277854 10 H 2.680102 3.736941 2.107838 2.763777 3.849787 11 C 2.121332 2.575792 2.366797 2.710229 3.436995 12 H 2.389808 2.603132 2.305761 3.396224 4.157751 13 H 2.400525 2.539161 3.036696 2.767280 3.149739 14 C 2.902638 3.681657 2.923728 3.041622 3.891042 15 H 3.573338 4.338282 3.805437 3.321307 3.978655 16 H 3.582216 4.390260 3.269154 3.877755 4.831922 6 7 8 9 10 6 C 0.000000 7 H 1.101999 0.000000 8 C 1.380882 2.150444 0.000000 9 H 2.150936 2.472524 1.099105 0.000000 10 H 2.166089 3.110136 1.101232 1.853537 0.000000 11 C 3.051340 3.902490 2.895568 3.678551 2.914689 12 H 3.875168 4.832876 3.560742 4.372847 3.240978 13 H 3.345263 4.009033 3.578213 4.349301 3.803375 14 C 2.711595 3.435585 2.114086 2.571989 2.368018 15 H 2.764075 3.143219 2.400274 2.548851 3.044857 16 H 3.402069 4.156681 2.388851 2.597699 2.321010 11 12 13 14 15 11 C 0.000000 12 H 1.099970 0.000000 13 H 1.099556 1.857361 0.000000 14 C 1.384027 2.157684 2.155538 0.000000 15 H 2.153590 3.103350 2.480036 1.100195 0.000000 16 H 2.156594 2.487934 3.100625 1.099996 1.858779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386447 1.418381 0.508308 2 1 0 0.272359 2.500803 0.358535 3 1 0 0.090727 1.057841 1.505271 4 6 0 1.252171 0.696436 -0.288687 5 1 0 1.839361 1.216363 -1.062930 6 6 0 1.258102 -0.699576 -0.279433 7 1 0 1.846630 -1.223533 -1.049825 8 6 0 0.380141 -1.414115 0.511423 9 1 0 0.270344 -2.498003 0.365952 10 1 0 0.086297 -1.049990 1.508310 11 6 0 -1.457728 0.691061 -0.246723 12 1 0 -1.996268 1.237424 0.541563 13 1 0 -1.307921 1.246949 -1.183510 14 6 0 -1.453376 -0.692934 -0.255047 15 1 0 -1.292983 -1.232987 -1.200058 16 1 0 -2.003085 -1.250387 0.517648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751091 3.8634712 2.4527866 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2102150741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997797 -0.001610 0.000726 -0.066317 Ang= -7.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111689408661 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115478 -0.001330633 -0.001304818 2 1 -0.000151005 0.000087262 0.000154911 3 1 0.000093230 -0.000043793 0.000341905 4 6 -0.001034063 0.001196769 0.001735096 5 1 -0.000034132 0.000093269 -0.000016278 6 6 0.000112113 0.001925525 -0.001288115 7 1 0.000170836 0.000001072 0.000315411 8 6 0.000820093 -0.001985341 0.000113193 9 1 0.000002105 -0.000215562 0.000009956 10 1 0.000067464 0.000103936 -0.000242013 11 6 0.000650202 0.000119155 0.000470276 12 1 0.000252386 -0.000192239 -0.000344209 13 1 0.000068097 0.000081558 -0.000042407 14 6 -0.000860911 0.000595479 0.000033043 15 1 0.000002778 -0.000324064 -0.000099390 16 1 -0.000043713 -0.000112393 0.000163441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985341 RMS 0.000670658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001908029 RMS 0.000327479 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06643 0.00667 0.01049 0.01388 0.01506 Eigenvalues --- 0.01841 0.01965 0.02465 0.02624 0.03016 Eigenvalues --- 0.03408 0.03712 0.04039 0.04257 0.04694 Eigenvalues --- 0.04736 0.04896 0.05180 0.05316 0.06096 Eigenvalues --- 0.07172 0.07563 0.09440 0.10331 0.12123 Eigenvalues --- 0.12813 0.14146 0.17523 0.30215 0.35572 Eigenvalues --- 0.37031 0.37140 0.37182 0.37787 0.38273 Eigenvalues --- 0.38624 0.39850 0.40280 0.49278 0.50941 Eigenvalues --- 0.55886 0.651141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 D4 D21 1 0.56467 0.42971 0.22602 -0.16104 0.16085 D24 D41 D46 R12 D37 1 0.15832 0.15659 -0.15155 0.14845 -0.13225 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00082 -0.00538 -0.00055 -0.06643 2 R2 0.00049 -0.01035 -0.00007 0.00667 3 R3 0.04678 -0.10547 -0.00020 0.01049 4 R4 -0.19904 0.56467 0.00025 0.01388 5 R5 -0.00407 0.00439 -0.00024 0.01506 6 R6 -0.03727 0.07223 -0.00014 0.01841 7 R7 -0.00412 0.00500 0.00034 0.01965 8 R8 0.04634 -0.11775 0.00016 0.02465 9 R9 -0.00052 -0.00882 0.00020 0.02624 10 R10 0.00284 -0.00817 0.00027 0.03016 11 R11 -0.14471 0.42971 -0.00019 0.03408 12 R12 0.41498 0.14845 0.00043 0.03712 13 R13 -0.00043 -0.01200 0.00018 0.04039 14 R14 -0.00071 -0.00565 0.00006 0.04257 15 R15 0.04656 -0.12602 0.00017 0.04694 16 R16 -0.00027 -0.00967 0.00019 0.04736 17 R17 0.00210 -0.01519 0.00040 0.04896 18 A1 -0.00749 0.00038 0.00007 0.05180 19 A2 -0.02284 0.04583 -0.00006 0.05316 20 A3 -0.02452 -0.03742 -0.00021 0.06096 21 A4 -0.03032 0.03150 -0.00004 0.07172 22 A5 0.00302 -0.09598 -0.00070 0.07563 23 A6 0.16903 -0.06918 -0.00001 0.09440 24 A7 -0.00403 0.00587 -0.00004 0.10331 25 A8 -0.02985 0.04663 0.00019 0.12123 26 A9 0.02509 -0.04611 -0.00016 0.12813 27 A10 0.02671 -0.04489 0.00031 0.14146 28 A11 -0.03142 0.04506 0.00060 0.17523 29 A12 -0.00595 0.00111 0.00018 0.30215 30 A13 -0.01053 0.04054 -0.00006 0.35572 31 A14 -0.07245 0.00465 0.00022 0.37031 32 A15 0.14738 -0.04366 -0.00028 0.37140 33 A16 0.01144 0.01154 -0.00021 0.37182 34 A17 -0.12692 -0.02614 0.00024 0.37787 35 A18 0.14918 -0.07300 0.00009 0.38273 36 A19 -0.12941 0.04296 -0.00018 0.38624 37 A20 0.12238 -0.11387 0.00039 0.39850 38 A21 0.02693 -0.10678 0.00019 0.40280 39 A22 0.02701 0.00067 -0.00006 0.49278 40 A23 -0.00708 -0.01422 0.00184 0.50941 41 A24 -0.03345 0.07145 0.00087 0.55886 42 A25 -0.03266 0.03124 0.00187 0.65114 43 A26 -0.04194 -0.01537 0.000001000.00000 44 A27 0.09713 -0.05320 0.000001000.00000 45 A28 0.13070 -0.08640 0.000001000.00000 46 A29 -0.03380 0.01556 0.000001000.00000 47 A30 -0.01841 0.07330 0.000001000.00000 48 A31 -0.02643 -0.02571 0.000001000.00000 49 A32 -0.10991 0.05662 0.000001000.00000 50 D1 0.02455 0.10361 0.000001000.00000 51 D2 0.08237 0.06432 0.000001000.00000 52 D3 0.20199 -0.12175 0.000001000.00000 53 D4 0.25980 -0.16104 0.000001000.00000 54 D5 0.09949 0.02890 0.000001000.00000 55 D6 0.15731 -0.01039 0.000001000.00000 56 D7 -0.02117 -0.02192 0.000001000.00000 57 D8 -0.02653 -0.03820 0.000001000.00000 58 D9 -0.04376 -0.05078 0.000001000.00000 59 D10 -0.02986 -0.04455 0.000001000.00000 60 D11 -0.03523 -0.06084 0.000001000.00000 61 D12 -0.05246 -0.07341 0.000001000.00000 62 D13 -0.04792 -0.03447 0.000001000.00000 63 D14 -0.05329 -0.05075 0.000001000.00000 64 D15 -0.07052 -0.06333 0.000001000.00000 65 D16 -0.14228 0.02473 0.000001000.00000 66 D17 -0.07915 0.01738 0.000001000.00000 67 D18 -0.08248 -0.01889 0.000001000.00000 68 D19 -0.01935 -0.02624 0.000001000.00000 69 D20 -0.10348 0.00255 0.000001000.00000 70 D21 -0.29662 0.16085 0.000001000.00000 71 D22 -0.04383 0.04800 0.000001000.00000 72 D23 -0.04300 0.00002 0.000001000.00000 73 D24 -0.23615 0.15832 0.000001000.00000 74 D25 0.01664 0.04547 0.000001000.00000 75 D26 0.23404 -0.08995 0.000001000.00000 76 D27 0.04634 0.06758 0.000001000.00000 77 D28 0.03793 -0.02985 0.000001000.00000 78 D29 0.03333 -0.04018 0.000001000.00000 79 D30 0.01122 -0.06860 0.000001000.00000 80 D31 0.03943 -0.04893 0.000001000.00000 81 D32 0.03483 -0.05926 0.000001000.00000 82 D33 0.01272 -0.08768 0.000001000.00000 83 D34 0.00492 -0.04262 0.000001000.00000 84 D35 0.00031 -0.05295 0.000001000.00000 85 D36 -0.02179 -0.08138 0.000001000.00000 86 D37 0.07797 -0.13225 0.000001000.00000 87 D38 0.00750 0.04925 0.000001000.00000 88 D39 -0.06938 0.11869 0.000001000.00000 89 D40 0.13463 -0.03319 0.000001000.00000 90 D41 -0.14817 0.15659 0.000001000.00000 91 D42 -0.22505 0.22602 0.000001000.00000 92 D43 -0.02105 0.07415 0.000001000.00000 93 D44 0.04318 -0.06911 0.000001000.00000 94 D45 -0.03370 0.00032 0.000001000.00000 95 D46 0.17031 -0.15155 0.000001000.00000 96 D47 -0.05049 0.05874 0.000001000.00000 97 D48 0.14677 -0.09548 0.000001000.00000 RFO step: Lambda0=4.587687595D-06 Lambda=-6.13855846D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367658 RMS(Int)= 0.00001951 Iteration 2 RMS(Cart)= 0.00001974 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07619 0.00013 0.00000 0.00028 0.00028 2.07648 R2 2.07988 0.00014 0.00000 0.00009 0.00009 2.07997 R3 2.60884 0.00130 0.00000 0.00231 0.00231 2.61115 R4 4.00874 0.00009 0.00000 0.00124 0.00124 4.00998 R5 2.08262 0.00010 0.00000 -0.00037 -0.00037 2.08225 R6 2.63816 0.00107 0.00000 0.00247 0.00248 2.64064 R7 2.08248 0.00013 0.00000 -0.00026 -0.00026 2.08221 R8 2.60949 0.00191 0.00000 0.00185 0.00185 2.61134 R9 2.07701 -0.00001 0.00000 -0.00043 -0.00043 2.07657 R10 2.08103 -0.00012 0.00000 -0.00059 -0.00059 2.08044 R11 3.99504 -0.00008 0.00000 0.00628 0.00627 4.00131 R12 4.38607 -0.00015 0.00000 -0.00192 -0.00191 4.38416 R13 2.07864 0.00006 0.00000 0.00025 0.00025 2.07889 R14 2.07786 0.00005 0.00000 0.00006 0.00006 2.07792 R15 2.61543 -0.00081 0.00000 -0.00204 -0.00204 2.61339 R16 2.07907 -0.00023 0.00000 -0.00092 -0.00092 2.07815 R17 2.07869 0.00012 0.00000 0.00066 0.00066 2.07935 A1 2.00238 0.00008 0.00000 0.00030 0.00029 2.00267 A2 2.09628 -0.00027 0.00000 -0.00177 -0.00177 2.09450 A3 1.77113 0.00019 0.00000 0.00238 0.00238 1.77350 A4 2.11779 0.00008 0.00000 -0.00080 -0.00081 2.11698 A5 1.54730 -0.00001 0.00000 0.00194 0.00194 1.54924 A6 1.73188 0.00014 0.00000 0.00166 0.00167 1.73355 A7 2.08631 0.00031 0.00000 0.00166 0.00166 2.08797 A8 2.11972 -0.00064 0.00000 -0.00360 -0.00363 2.11609 A9 2.06479 0.00029 0.00000 0.00096 0.00097 2.06576 A10 2.06358 0.00021 0.00000 0.00264 0.00263 2.06621 A11 2.11593 -0.00019 0.00000 -0.00079 -0.00085 2.11507 A12 2.08737 0.00003 0.00000 0.00076 0.00073 2.08810 A13 2.09209 0.00002 0.00000 0.00257 0.00257 2.09466 A14 2.11415 0.00010 0.00000 0.00127 0.00125 2.11540 A15 1.73884 -0.00016 0.00000 -0.00536 -0.00537 1.73348 A16 2.00340 -0.00008 0.00000 -0.00072 -0.00073 2.00267 A17 1.77398 0.00003 0.00000 -0.00083 -0.00083 1.77315 A18 1.55478 0.00004 0.00000 -0.00148 -0.00147 1.55331 A19 1.39517 0.00000 0.00000 0.00011 0.00009 1.39526 A20 1.57105 0.00016 0.00000 0.00189 0.00190 1.57295 A21 1.58225 -0.00014 0.00000 -0.00129 -0.00128 1.58097 A22 1.92012 0.00028 0.00000 0.00143 0.00142 1.92153 A23 2.01103 0.00014 0.00000 0.00126 0.00126 2.01229 A24 2.09734 -0.00045 0.00000 -0.00265 -0.00265 2.09469 A25 2.09439 0.00019 0.00000 0.00062 0.00062 2.09501 A26 1.91949 0.00017 0.00000 -0.00303 -0.00304 1.91645 A27 1.58832 -0.00001 0.00000 0.00198 0.00198 1.59031 A28 1.57666 -0.00007 0.00000 -0.00410 -0.00411 1.57255 A29 2.09034 0.00024 0.00000 0.00355 0.00355 2.09389 A30 2.09551 -0.00025 0.00000 -0.00018 -0.00018 2.09533 A31 2.01248 -0.00003 0.00000 -0.00124 -0.00124 2.01124 A32 1.37576 0.00003 0.00000 0.00204 0.00204 1.37780 D1 0.01827 -0.00018 0.00000 -0.00284 -0.00284 0.01543 D2 -2.95215 0.00009 0.00000 0.00380 0.00380 -2.94835 D3 -2.71876 0.00014 0.00000 0.00368 0.00368 -2.71508 D4 0.59400 0.00041 0.00000 0.01032 0.01032 0.60432 D5 1.92248 0.00004 0.00000 0.00050 0.00050 1.92298 D6 -1.04794 0.00032 0.00000 0.00713 0.00714 -1.04080 D7 -1.10225 -0.00011 0.00000 -0.00082 -0.00082 -1.10307 D8 0.90881 0.00003 0.00000 0.00046 0.00046 0.90927 D9 3.04570 0.00025 0.00000 0.00093 0.00092 3.04662 D10 0.90441 -0.00002 0.00000 0.00006 0.00006 0.90448 D11 2.91547 0.00012 0.00000 0.00134 0.00134 2.91682 D12 -1.23082 0.00034 0.00000 0.00181 0.00180 -1.22902 D13 3.02589 0.00007 0.00000 -0.00028 -0.00029 3.02560 D14 -1.24623 0.00021 0.00000 0.00100 0.00099 -1.24524 D15 0.89066 0.00043 0.00000 0.00146 0.00145 0.89211 D16 2.96801 -0.00006 0.00000 -0.00127 -0.00126 2.96675 D17 0.02029 -0.00037 0.00000 -0.01671 -0.01670 0.00359 D18 -0.00445 0.00020 0.00000 0.00521 0.00522 0.00076 D19 -2.95217 -0.00011 0.00000 -0.01022 -0.01022 -2.96239 D20 2.94083 0.00014 0.00000 0.01103 0.01103 2.95186 D21 -0.62430 0.00023 0.00000 0.01944 0.01945 -0.60484 D22 1.03009 0.00021 0.00000 0.01464 0.01464 1.04473 D23 -0.00428 -0.00020 0.00000 -0.00481 -0.00481 -0.00910 D24 2.71377 -0.00010 0.00000 0.00360 0.00362 2.71739 D25 -1.91503 -0.00013 0.00000 -0.00120 -0.00119 -1.91622 D26 2.15225 -0.00012 0.00000 -0.00560 -0.00561 2.14664 D27 -1.39276 -0.00001 0.00000 0.00314 0.00313 -1.38963 D28 -0.90937 -0.00034 0.00000 -0.00692 -0.00690 -0.91628 D29 1.22561 -0.00004 0.00000 -0.00292 -0.00291 1.22269 D30 -3.04490 -0.00008 0.00000 -0.00423 -0.00423 -3.04913 D31 -3.06334 -0.00031 0.00000 -0.00748 -0.00747 -3.07082 D32 -0.92836 -0.00001 0.00000 -0.00349 -0.00349 -0.93185 D33 1.08432 -0.00005 0.00000 -0.00479 -0.00480 1.07952 D34 1.21031 -0.00024 0.00000 -0.00636 -0.00634 1.20397 D35 -2.93789 0.00005 0.00000 -0.00236 -0.00236 -2.94024 D36 -0.92521 0.00002 0.00000 -0.00367 -0.00367 -0.92888 D37 -0.85272 0.00001 0.00000 -0.00498 -0.00498 -0.85770 D38 0.01228 0.00010 0.00000 0.00166 0.00165 0.01393 D39 -1.79000 -0.00012 0.00000 -0.00060 -0.00060 -1.79059 D40 1.80248 0.00000 0.00000 -0.00564 -0.00565 1.79683 D41 -1.77219 -0.00006 0.00000 -0.00036 -0.00037 -1.77256 D42 2.70872 -0.00029 0.00000 -0.00262 -0.00261 2.70611 D43 0.01800 -0.00017 0.00000 -0.00766 -0.00767 0.01034 D44 1.80938 0.00021 0.00000 0.00131 0.00130 1.81069 D45 0.00711 -0.00001 0.00000 -0.00094 -0.00094 0.00617 D46 -2.68361 0.00011 0.00000 -0.00599 -0.00599 -2.68960 D47 -1.58377 -0.00010 0.00000 0.00728 0.00728 -1.57649 D48 1.98952 -0.00006 0.00000 0.00127 0.00128 1.99080 Item Value Threshold Converged? Maximum Force 0.001908 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.014809 0.001800 NO RMS Displacement 0.003681 0.001200 NO Predicted change in Energy=-2.845190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872159 -0.310308 0.678325 2 1 0 -2.953372 -0.212015 0.508830 3 1 0 -1.532047 -1.332817 0.902544 4 6 0 -1.128602 0.792022 1.054164 5 1 0 -1.628499 1.763621 1.196415 6 6 0 0.268346 0.757859 1.055248 7 1 0 0.815333 1.703497 1.199007 8 6 0 0.956579 -0.378901 0.676240 9 1 0 2.042146 -0.334940 0.511493 10 1 0 0.564393 -1.383493 0.897621 11 6 0 -1.149661 -0.553471 -1.302006 12 1 0 -1.713796 -1.493330 -1.394961 13 1 0 -1.687516 0.350894 -1.621269 14 6 0 0.233138 -0.573480 -1.304207 15 1 0 0.794961 0.317609 -1.619924 16 1 0 0.770280 -1.528112 -1.408693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098824 0.000000 3 H 1.100670 1.852397 0.000000 4 C 1.381762 2.152967 2.168110 0.000000 5 H 2.151504 2.476126 3.111848 1.101879 0.000000 6 C 2.421737 3.408621 2.763270 1.397366 2.151629 7 H 3.398402 4.283535 3.849323 2.151894 2.444573 8 C 2.829570 3.917091 2.674776 2.421130 3.397589 9 H 3.917935 4.997031 3.731425 3.408544 4.283306 10 H 2.671442 3.728028 2.097058 2.761088 3.847386 11 C 2.121990 2.578584 2.369313 2.713362 3.440975 12 H 2.392307 2.608206 2.310265 3.400515 4.162960 13 H 2.399878 2.540981 3.037875 2.768560 3.152558 14 C 2.903785 3.683966 2.926127 3.046448 3.896260 15 H 3.576277 4.343052 3.808112 3.328049 3.986963 16 H 3.580666 4.390284 3.268129 3.880005 4.834898 6 7 8 9 10 6 C 0.000000 7 H 1.101859 0.000000 8 C 1.381859 2.151655 0.000000 9 H 2.153194 2.476483 1.098876 0.000000 10 H 2.167459 3.111802 1.100920 1.852650 0.000000 11 C 3.047454 3.900022 2.894854 3.677521 2.909515 12 H 3.873017 4.831652 3.558472 4.368470 3.233904 13 H 3.339874 4.005963 3.578043 4.350795 3.797894 14 C 2.709378 3.433607 2.117404 2.574136 2.369367 15 H 2.761827 3.141253 2.404916 2.554257 3.047121 16 H 3.398324 4.152761 2.387957 2.593919 2.319998 11 12 13 14 15 11 C 0.000000 12 H 1.100102 0.000000 13 H 1.099587 1.858244 0.000000 14 C 1.382945 2.155205 2.154973 0.000000 15 H 2.154392 3.102252 2.482700 1.099710 0.000000 16 H 2.155801 2.484357 3.101066 1.100346 1.857932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410779 1.410573 0.509067 2 1 0 0.316980 2.495385 0.361424 3 1 0 0.111226 1.053726 1.506265 4 6 0 1.267155 0.676110 -0.288710 5 1 0 1.864114 1.186600 -1.061482 6 6 0 1.242338 -0.721029 -0.284402 7 1 0 1.821135 -1.257581 -1.053298 8 6 0 0.357061 -1.418481 0.515211 9 1 0 0.226807 -2.500808 0.376903 10 1 0 0.068534 -1.042895 1.509048 11 6 0 -1.445620 0.714407 -0.247228 12 1 0 -1.977022 1.267426 0.541446 13 1 0 -1.285023 1.268812 -1.183143 14 6 0 -1.466386 -0.668350 -0.256635 15 1 0 -1.316393 -1.213634 -1.199784 16 1 0 -2.022329 -1.216415 0.518808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750111 3.8583931 2.4536056 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1945595744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000208 -0.000148 0.008577 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111658948261 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196858 0.000115048 0.000036277 2 1 -0.000032933 -0.000003092 0.000045093 3 1 0.000075035 0.000010203 0.000007479 4 6 -0.000313444 -0.000093263 0.000111548 5 1 -0.000023963 0.000013318 -0.000042942 6 6 0.000181763 0.000029322 -0.000107661 7 1 0.000001510 -0.000005255 0.000018002 8 6 0.000032200 -0.000061787 0.000178395 9 1 0.000015116 0.000021326 0.000017768 10 1 0.000033057 0.000045350 -0.000081579 11 6 0.000160540 0.000020489 -0.000108971 12 1 0.000017429 -0.000034683 -0.000118518 13 1 0.000026733 0.000020617 -0.000016120 14 6 -0.000256115 -0.000071563 -0.000025166 15 1 0.000003574 -0.000021382 0.000026070 16 1 -0.000117359 0.000015353 0.000060326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313444 RMS 0.000093841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245075 RMS 0.000053224 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.07098 0.00696 0.01049 0.01346 0.01537 Eigenvalues --- 0.01836 0.02003 0.02486 0.02626 0.03047 Eigenvalues --- 0.03371 0.03644 0.04010 0.04271 0.04666 Eigenvalues --- 0.04711 0.04867 0.05179 0.05306 0.06069 Eigenvalues --- 0.07166 0.07456 0.09363 0.10331 0.12119 Eigenvalues --- 0.12824 0.14176 0.17050 0.30213 0.35561 Eigenvalues --- 0.37039 0.37155 0.37206 0.37798 0.38260 Eigenvalues --- 0.38625 0.39841 0.40266 0.49184 0.51459 Eigenvalues --- 0.55950 0.658031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 D21 R12 1 0.56549 0.43460 0.21081 0.16618 0.16412 D24 D46 D4 D41 D37 1 0.15993 -0.15610 -0.15179 0.14001 -0.13493 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00071 -0.00564 0.00008 -0.07098 2 R2 0.00054 -0.01047 0.00005 0.00696 3 R3 0.04753 -0.11080 0.00000 0.01049 4 R4 -0.19944 0.56549 0.00006 0.01346 5 R5 -0.00421 0.00427 0.00000 0.01537 6 R6 -0.03636 0.07101 -0.00002 0.01836 7 R7 -0.00422 0.00482 0.00003 0.02003 8 R8 0.04733 -0.12390 0.00001 0.02486 9 R9 -0.00067 -0.00880 0.00001 0.02626 10 R10 0.00276 -0.00734 0.00001 0.03047 11 R11 -0.14255 0.43460 -0.00006 0.03371 12 R12 0.41596 0.16412 0.00005 0.03644 13 R13 -0.00033 -0.01253 -0.00004 0.04010 14 R14 -0.00068 -0.00525 -0.00004 0.04271 15 R15 0.04585 -0.12559 -0.00007 0.04666 16 R16 -0.00060 -0.00840 0.00004 0.04711 17 R17 0.00217 -0.01639 0.00000 0.04867 18 A1 -0.00758 -0.00106 0.00000 0.05179 19 A2 -0.02391 0.04974 0.00002 0.05306 20 A3 -0.02359 -0.04244 0.00002 0.06069 21 A4 -0.03129 0.03103 -0.00001 0.07166 22 A5 0.00373 -0.09755 -0.00004 0.07456 23 A6 0.17033 -0.06516 0.00013 0.09363 24 A7 -0.00351 0.00517 -0.00004 0.10331 25 A8 -0.03136 0.04716 0.00001 0.12119 26 A9 0.02533 -0.04647 0.00004 0.12824 27 A10 0.02802 -0.04735 -0.00002 0.14176 28 A11 -0.03161 0.04857 0.00032 0.17050 29 A12 -0.00534 0.00050 -0.00003 0.30213 30 A13 -0.00946 0.04352 -0.00004 0.35561 31 A14 -0.07101 -0.00145 0.00004 0.37039 32 A15 0.14565 -0.04647 -0.00001 0.37155 33 A16 0.01150 0.01275 -0.00002 0.37206 34 A17 -0.12795 -0.02396 0.00003 0.37798 35 A18 0.14905 -0.07079 0.00006 0.38260 36 A19 -0.12978 0.03934 0.00006 0.38625 37 A20 0.12345 -0.10544 0.00008 0.39841 38 A21 0.02670 -0.10843 0.00009 0.40266 39 A22 0.02769 -0.00154 -0.00024 0.49184 40 A23 -0.00672 -0.01793 0.00016 0.51459 41 A24 -0.03466 0.07702 -0.00007 0.55950 42 A25 -0.03273 0.02769 -0.00003 0.65803 43 A26 -0.04294 -0.01294 0.000001000.00000 44 A27 0.09806 -0.05285 0.000001000.00000 45 A28 0.12944 -0.08447 0.000001000.00000 46 A29 -0.03238 0.00910 0.000001000.00000 47 A30 -0.01806 0.07634 0.000001000.00000 48 A31 -0.02662 -0.02495 0.000001000.00000 49 A32 -0.10948 0.05426 0.000001000.00000 50 D1 0.02373 0.10853 0.000001000.00000 51 D2 0.08405 0.07463 0.000001000.00000 52 D3 0.20389 -0.11789 0.000001000.00000 53 D4 0.26420 -0.15179 0.000001000.00000 54 D5 0.10011 0.03209 0.000001000.00000 55 D6 0.16042 -0.00181 0.000001000.00000 56 D7 -0.02137 -0.00935 0.000001000.00000 57 D8 -0.02638 -0.02936 0.000001000.00000 58 D9 -0.04362 -0.04720 0.000001000.00000 59 D10 -0.03002 -0.03465 0.000001000.00000 60 D11 -0.03503 -0.05466 0.000001000.00000 61 D12 -0.05226 -0.07249 0.000001000.00000 62 D13 -0.04829 -0.02554 0.000001000.00000 63 D14 -0.05330 -0.04554 0.000001000.00000 64 D15 -0.07054 -0.06338 0.000001000.00000 65 D16 -0.14292 0.01323 0.000001000.00000 66 D17 -0.08542 0.00240 0.000001000.00000 67 D18 -0.08059 -0.02522 0.000001000.00000 68 D19 -0.02308 -0.03605 0.000001000.00000 69 D20 -0.09925 0.00907 0.000001000.00000 70 D21 -0.29021 0.16618 0.000001000.00000 71 D22 -0.03780 0.05292 0.000001000.00000 72 D23 -0.04434 0.00282 0.000001000.00000 73 D24 -0.23530 0.15993 0.000001000.00000 74 D25 0.01711 0.04667 0.000001000.00000 75 D26 0.23330 -0.09295 0.000001000.00000 76 D27 0.04834 0.06357 0.000001000.00000 77 D28 0.03533 -0.02382 0.000001000.00000 78 D29 0.03220 -0.04038 0.000001000.00000 79 D30 0.00957 -0.06782 0.000001000.00000 80 D31 0.03638 -0.04611 0.000001000.00000 81 D32 0.03326 -0.06268 0.000001000.00000 82 D33 0.01062 -0.09011 0.000001000.00000 83 D34 0.00188 -0.04188 0.000001000.00000 84 D35 -0.00124 -0.05844 0.000001000.00000 85 D36 -0.02388 -0.08588 0.000001000.00000 86 D37 0.07614 -0.13493 0.000001000.00000 87 D38 0.00810 0.04483 0.000001000.00000 88 D39 -0.06998 0.11563 0.000001000.00000 89 D40 0.13303 -0.03230 0.000001000.00000 90 D41 -0.14855 0.14001 0.000001000.00000 91 D42 -0.22663 0.21081 0.000001000.00000 92 D43 -0.02361 0.06288 0.000001000.00000 93 D44 0.04391 -0.07897 0.000001000.00000 94 D45 -0.03417 -0.00817 0.000001000.00000 95 D46 0.16885 -0.15610 0.000001000.00000 96 D47 -0.04799 0.05428 0.000001000.00000 97 D48 0.14740 -0.09377 0.000001000.00000 RFO step: Lambda0=9.566567181D-08 Lambda=-2.22659400D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116651 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07648 0.00003 0.00000 0.00005 0.00005 2.07653 R2 2.07997 0.00002 0.00000 0.00008 0.00008 2.08005 R3 2.61115 -0.00017 0.00000 -0.00005 -0.00005 2.61110 R4 4.00998 0.00011 0.00000 -0.00064 -0.00064 4.00934 R5 2.08225 0.00002 0.00000 -0.00006 -0.00006 2.08219 R6 2.64064 0.00014 0.00000 0.00029 0.00029 2.64093 R7 2.08221 0.00000 0.00000 -0.00010 -0.00010 2.08212 R8 2.61134 -0.00001 0.00000 0.00021 0.00021 2.61155 R9 2.07657 0.00001 0.00000 0.00000 0.00000 2.07657 R10 2.08044 -0.00003 0.00000 -0.00013 -0.00013 2.08031 R11 4.00131 0.00010 0.00000 0.00089 0.00089 4.00220 R12 4.38416 -0.00003 0.00000 0.00305 0.00305 4.38721 R13 2.07889 0.00003 0.00000 0.00008 0.00008 2.07897 R14 2.07792 0.00001 0.00000 0.00003 0.00003 2.07795 R15 2.61339 -0.00025 0.00000 -0.00026 -0.00026 2.61313 R16 2.07815 -0.00002 0.00000 -0.00005 -0.00005 2.07810 R17 2.07935 -0.00006 0.00000 -0.00015 -0.00015 2.07920 A1 2.00267 0.00003 0.00000 0.00017 0.00017 2.00284 A2 2.09450 -0.00005 0.00000 -0.00010 -0.00010 2.09440 A3 1.77350 -0.00002 0.00000 0.00029 0.00029 1.77379 A4 2.11698 0.00000 0.00000 -0.00037 -0.00037 2.11661 A5 1.54924 -0.00004 0.00000 -0.00027 -0.00027 1.54897 A6 1.73355 0.00011 0.00000 0.00069 0.00069 1.73424 A7 2.08797 0.00001 0.00000 0.00033 0.00033 2.08830 A8 2.11609 -0.00007 0.00000 -0.00088 -0.00088 2.11521 A9 2.06576 0.00006 0.00000 0.00046 0.00046 2.06622 A10 2.06621 0.00003 0.00000 0.00031 0.00031 2.06652 A11 2.11507 -0.00007 0.00000 -0.00046 -0.00046 2.11461 A12 2.08810 0.00004 0.00000 0.00032 0.00032 2.08843 A13 2.09466 -0.00002 0.00000 0.00002 0.00002 2.09467 A14 2.11540 0.00001 0.00000 -0.00008 -0.00008 2.11531 A15 1.73348 0.00001 0.00000 -0.00057 -0.00057 1.73290 A16 2.00267 0.00001 0.00000 0.00019 0.00019 2.00286 A17 1.77315 0.00002 0.00000 -0.00013 -0.00013 1.77302 A18 1.55331 -0.00003 0.00000 0.00043 0.00043 1.55374 A19 1.39526 0.00004 0.00000 -0.00029 -0.00029 1.39498 A20 1.57295 0.00011 0.00000 0.00167 0.00167 1.57462 A21 1.58097 0.00005 0.00000 0.00051 0.00051 1.58148 A22 1.92153 -0.00011 0.00000 -0.00120 -0.00120 1.92033 A23 2.01229 0.00001 0.00000 -0.00007 -0.00007 2.01222 A24 2.09469 -0.00007 0.00000 -0.00029 -0.00029 2.09440 A25 2.09501 0.00004 0.00000 -0.00002 -0.00002 2.09499 A26 1.91645 0.00009 0.00000 0.00056 0.00056 1.91701 A27 1.59031 -0.00004 0.00000 -0.00125 -0.00125 1.58906 A28 1.57255 -0.00002 0.00000 0.00075 0.00075 1.57330 A29 2.09389 0.00002 0.00000 0.00012 0.00012 2.09401 A30 2.09533 -0.00006 0.00000 -0.00031 -0.00031 2.09502 A31 2.01124 0.00003 0.00000 0.00016 0.00016 2.01140 A32 1.37780 0.00003 0.00000 -0.00057 -0.00057 1.37723 D1 0.01543 -0.00006 0.00000 -0.00166 -0.00166 0.01377 D2 -2.94835 -0.00004 0.00000 -0.00110 -0.00110 -2.94945 D3 -2.71508 -0.00001 0.00000 -0.00086 -0.00086 -2.71594 D4 0.60432 0.00001 0.00000 -0.00030 -0.00030 0.60402 D5 1.92298 -0.00003 0.00000 -0.00089 -0.00089 1.92210 D6 -1.04080 -0.00001 0.00000 -0.00032 -0.00032 -1.04113 D7 -1.10307 0.00000 0.00000 0.00229 0.00229 -1.10077 D8 0.90927 0.00001 0.00000 0.00225 0.00225 0.91152 D9 3.04662 0.00005 0.00000 0.00216 0.00216 3.04878 D10 0.90448 0.00002 0.00000 0.00243 0.00243 0.90690 D11 2.91682 0.00003 0.00000 0.00238 0.00238 2.91920 D12 -1.22902 0.00007 0.00000 0.00230 0.00230 -1.22672 D13 3.02560 0.00002 0.00000 0.00206 0.00205 3.02766 D14 -1.24524 0.00004 0.00000 0.00201 0.00201 -1.24323 D15 0.89211 0.00007 0.00000 0.00192 0.00192 0.89403 D16 2.96675 -0.00002 0.00000 -0.00067 -0.00067 2.96608 D17 0.00359 -0.00005 0.00000 -0.00183 -0.00183 0.00176 D18 0.00076 0.00000 0.00000 -0.00011 -0.00011 0.00066 D19 -2.96239 -0.00002 0.00000 -0.00126 -0.00126 -2.96365 D20 2.95186 0.00002 0.00000 0.00062 0.00062 2.95248 D21 -0.60484 0.00003 0.00000 0.00102 0.00102 -0.60382 D22 1.04473 0.00000 0.00000 0.00116 0.00116 1.04589 D23 -0.00910 -0.00001 0.00000 -0.00054 -0.00054 -0.00964 D24 2.71739 0.00000 0.00000 -0.00015 -0.00015 2.71724 D25 -1.91622 -0.00003 0.00000 -0.00001 -0.00001 -1.91623 D26 2.14664 -0.00003 0.00000 -0.00069 -0.00069 2.14595 D27 -1.38963 -0.00002 0.00000 -0.00035 -0.00035 -1.38998 D28 -0.91628 -0.00003 0.00000 0.00009 0.00009 -0.91619 D29 1.22269 -0.00001 0.00000 -0.00019 -0.00019 1.22250 D30 -3.04913 0.00002 0.00000 -0.00003 -0.00003 -3.04916 D31 -3.07082 -0.00002 0.00000 0.00031 0.00031 -3.07050 D32 -0.93185 0.00000 0.00000 0.00004 0.00004 -0.93181 D33 1.07952 0.00003 0.00000 0.00020 0.00020 1.07972 D34 1.20397 -0.00003 0.00000 0.00003 0.00003 1.20400 D35 -2.94024 0.00000 0.00000 -0.00024 -0.00024 -2.94049 D36 -0.92888 0.00002 0.00000 -0.00008 -0.00008 -0.92896 D37 -0.85770 -0.00001 0.00000 0.00028 0.00028 -0.85742 D38 0.01393 0.00000 0.00000 -0.00116 -0.00116 0.01277 D39 -1.79059 -0.00001 0.00000 -0.00002 -0.00002 -1.79061 D40 1.79683 0.00001 0.00000 0.00001 0.00001 1.79684 D41 -1.77256 -0.00003 0.00000 -0.00231 -0.00231 -1.77487 D42 2.70611 -0.00005 0.00000 -0.00117 -0.00117 2.70493 D43 0.01034 -0.00002 0.00000 -0.00114 -0.00114 0.00920 D44 1.81069 0.00001 0.00000 -0.00133 -0.00133 1.80936 D45 0.00617 -0.00001 0.00000 -0.00019 -0.00019 0.00597 D46 -2.68960 0.00001 0.00000 -0.00016 -0.00016 -2.68976 D47 -1.57649 -0.00009 0.00000 -0.00130 -0.00130 -1.57779 D48 1.99080 -0.00007 0.00000 -0.00127 -0.00127 1.98953 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005254 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-1.065488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871057 -0.310678 0.678158 2 1 0 -2.952610 -0.213667 0.509903 3 1 0 -1.529266 -1.332780 0.901895 4 6 0 -1.128703 0.792337 1.054266 5 1 0 -1.629264 1.763559 1.196514 6 6 0 0.268409 0.758592 1.054718 7 1 0 0.815451 1.704225 1.197908 8 6 0 0.956302 -0.378904 0.676896 9 1 0 2.041861 -0.335482 0.511963 10 1 0 0.563605 -1.383022 0.899175 11 6 0 -1.150094 -0.553014 -1.302472 12 1 0 -1.714553 -1.492521 -1.397492 13 1 0 -1.687154 0.351999 -1.621286 14 6 0 0.232557 -0.573943 -1.303898 15 1 0 0.795253 0.316891 -1.618683 16 1 0 0.768789 -1.528957 -1.408741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098853 0.000000 3 H 1.100714 1.852560 0.000000 4 C 1.381734 2.152908 2.167900 0.000000 5 H 2.151655 2.476309 3.111931 1.101848 0.000000 6 C 2.421250 3.408383 2.762033 1.397520 2.152029 7 H 3.398132 4.283683 3.848210 2.152187 2.445435 8 C 2.828183 3.915965 2.671808 2.421046 3.397838 9 H 3.916525 4.995957 3.728217 3.408599 4.283894 10 H 2.669522 3.725948 2.093476 2.760461 3.846824 11 C 2.121653 2.578551 2.368764 2.713788 3.441083 12 H 2.393652 2.608909 2.312364 3.402193 4.163917 13 H 2.400084 2.542307 3.038067 2.768455 3.152118 14 C 2.902248 3.683064 2.923248 3.046422 3.896454 15 H 3.574707 4.342677 3.805012 3.327509 3.987037 16 H 3.578846 4.388621 3.264748 3.880114 4.835150 6 7 8 9 10 6 C 0.000000 7 H 1.101808 0.000000 8 C 1.381971 2.151911 0.000000 9 H 2.153303 2.476895 1.098875 0.000000 10 H 2.167451 3.111874 1.100850 1.852704 0.000000 11 C 3.047754 3.900051 2.895707 3.678053 2.910829 12 H 3.874659 4.832826 3.560435 4.369829 3.236769 13 H 3.339243 4.004922 3.578229 4.350740 3.798544 14 C 2.709244 3.433489 2.117874 2.574450 2.370175 15 H 2.760387 3.139791 2.404111 2.553287 3.046797 16 H 3.398807 4.153343 2.389072 2.595033 2.321610 11 12 13 14 15 11 C 0.000000 12 H 1.100144 0.000000 13 H 1.099602 1.858249 0.000000 14 C 1.382810 2.154944 2.154854 0.000000 15 H 2.154320 3.101939 2.482656 1.099682 0.000000 16 H 2.155428 2.483635 3.100779 1.100268 1.857937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403600 1.411267 0.509759 2 1 0 0.305087 2.495959 0.364106 3 1 0 0.105417 1.051070 1.506211 4 6 0 1.264149 0.682328 -0.288548 5 1 0 1.858560 1.196526 -1.060781 6 6 0 1.245677 -0.715065 -0.285268 7 1 0 1.826628 -1.248692 -1.054501 8 6 0 0.364345 -1.416638 0.515289 9 1 0 0.238873 -2.499542 0.377078 10 1 0 0.074921 -1.042182 1.509214 11 6 0 -1.449212 0.707950 -0.247767 12 1 0 -1.984989 1.258569 0.539684 13 1 0 -1.290462 1.262565 -1.183890 14 6 0 -1.463112 -0.674763 -0.256341 15 1 0 -1.309707 -1.219971 -1.198952 16 1 0 -2.017007 -1.224774 0.519080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765780 3.8574629 2.4541343 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1980181982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000133 0.000019 -0.002386 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657640769 A.U. after 11 cycles NFock= 10 Conv=0.17D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027463 0.000047164 0.000064719 2 1 -0.000010680 -0.000020386 0.000017818 3 1 0.000008896 0.000005207 0.000002679 4 6 -0.000107936 -0.000067098 0.000007414 5 1 -0.000006247 0.000004876 -0.000028420 6 6 0.000125305 -0.000108962 -0.000035165 7 1 0.000003411 -0.000000704 0.000000095 8 6 0.000014790 0.000137429 0.000169021 9 1 0.000005266 0.000016390 0.000018283 10 1 0.000049571 0.000006145 -0.000105983 11 6 0.000034973 0.000042243 -0.000112942 12 1 -0.000007418 -0.000000536 -0.000032849 13 1 0.000013499 0.000016069 0.000001923 14 6 -0.000111623 -0.000053691 -0.000064874 15 1 0.000018069 -0.000009038 0.000000471 16 1 -0.000057341 -0.000015109 0.000097811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169021 RMS 0.000058886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127408 RMS 0.000027399 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.07399 0.00616 0.01020 0.01256 0.01558 Eigenvalues --- 0.01836 0.01952 0.02495 0.02625 0.03180 Eigenvalues --- 0.03264 0.03620 0.03954 0.04292 0.04575 Eigenvalues --- 0.04724 0.04846 0.05182 0.05304 0.06057 Eigenvalues --- 0.07174 0.07589 0.09154 0.10357 0.12121 Eigenvalues --- 0.12822 0.14174 0.16833 0.30219 0.35562 Eigenvalues --- 0.37038 0.37156 0.37211 0.37804 0.38254 Eigenvalues --- 0.38617 0.39838 0.40260 0.49088 0.51625 Eigenvalues --- 0.55962 0.660401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R12 D42 D21 1 0.55872 0.45188 0.20706 0.19226 0.17826 D46 D24 D4 D37 R15 1 -0.15909 0.15880 -0.14886 -0.13264 -0.12669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00069 -0.00564 0.00010 -0.07399 2 R2 0.00057 -0.00989 0.00006 0.00616 3 R3 0.04754 -0.11241 0.00002 0.01020 4 R4 -0.19966 0.55872 0.00003 0.01256 5 R5 -0.00423 0.00349 0.00001 0.01558 6 R6 -0.03620 0.07332 -0.00001 0.01836 7 R7 -0.00426 0.00429 0.00002 0.01952 8 R8 0.04737 -0.12654 -0.00002 0.02495 9 R9 -0.00067 -0.00908 0.00001 0.02625 10 R10 0.00268 -0.00824 -0.00001 0.03180 11 R11 -0.14219 0.45188 -0.00005 0.03264 12 R12 0.41699 0.20706 -0.00001 0.03620 13 R13 -0.00030 -0.01250 -0.00004 0.03954 14 R14 -0.00067 -0.00452 -0.00005 0.04292 15 R15 0.04572 -0.12669 0.00005 0.04575 16 R16 -0.00062 -0.00802 0.00003 0.04724 17 R17 0.00212 -0.01782 -0.00001 0.04846 18 A1 -0.00754 -0.00177 -0.00002 0.05182 19 A2 -0.02405 0.05301 0.00000 0.05304 20 A3 -0.02353 -0.04250 0.00004 0.06057 21 A4 -0.03143 0.02653 0.00002 0.07174 22 A5 0.00366 -0.09952 0.00007 0.07589 23 A6 0.17066 -0.05873 0.00007 0.09154 24 A7 -0.00346 0.00769 0.00003 0.10357 25 A8 -0.03155 0.04086 -0.00001 0.12121 26 A9 0.02541 -0.04386 0.00002 0.12822 27 A10 0.02815 -0.04723 -0.00003 0.14174 28 A11 -0.03174 0.04988 0.00008 0.16833 29 A12 -0.00520 0.00109 0.00001 0.30219 30 A13 -0.00943 0.04711 0.00000 0.35562 31 A14 -0.07100 -0.00499 0.00001 0.37038 32 A15 0.14539 -0.05578 -0.00001 0.37156 33 A16 0.01158 0.01454 -0.00001 0.37211 34 A17 -0.12800 -0.02427 -0.00002 0.37804 35 A18 0.14922 -0.06571 0.00002 0.38254 36 A19 -0.12992 0.03579 0.00004 0.38617 37 A20 0.12406 -0.08548 0.00001 0.39838 38 A21 0.02685 -0.10463 0.00002 0.40260 39 A22 0.02728 -0.01161 -0.00013 0.49088 40 A23 -0.00689 -0.02212 -0.00007 0.51625 41 A24 -0.03479 0.07971 -0.00005 0.55962 42 A25 -0.03274 0.02372 -0.00001 0.66040 43 A26 -0.04267 -0.00611 0.000001000.00000 44 A27 0.09755 -0.06796 0.000001000.00000 45 A28 0.12969 -0.07568 0.000001000.00000 46 A29 -0.03236 0.00477 0.000001000.00000 47 A30 -0.01825 0.07800 0.000001000.00000 48 A31 -0.02648 -0.02246 0.000001000.00000 49 A32 -0.10967 0.04752 0.000001000.00000 50 D1 0.02313 0.09762 0.000001000.00000 51 D2 0.08359 0.07131 0.000001000.00000 52 D3 0.20353 -0.12254 0.000001000.00000 53 D4 0.26399 -0.14886 0.000001000.00000 54 D5 0.09977 0.02667 0.000001000.00000 55 D6 0.16023 0.00035 0.000001000.00000 56 D7 -0.02053 0.02335 0.000001000.00000 57 D8 -0.02548 -0.00091 0.000001000.00000 58 D9 -0.04278 -0.02376 0.000001000.00000 59 D10 -0.02914 -0.00312 0.000001000.00000 60 D11 -0.03409 -0.02738 0.000001000.00000 61 D12 -0.05139 -0.05023 0.000001000.00000 62 D13 -0.04755 0.00149 0.000001000.00000 63 D14 -0.05250 -0.02277 0.000001000.00000 64 D15 -0.06980 -0.04562 0.000001000.00000 65 D16 -0.14307 0.00108 0.000001000.00000 66 D17 -0.08605 -0.02283 0.000001000.00000 67 D18 -0.08058 -0.02991 0.000001000.00000 68 D19 -0.02355 -0.05382 0.000001000.00000 69 D20 -0.09899 0.01540 0.000001000.00000 70 D21 -0.28976 0.17826 0.000001000.00000 71 D22 -0.03730 0.06453 0.000001000.00000 72 D23 -0.04455 -0.00406 0.000001000.00000 73 D24 -0.23531 0.15880 0.000001000.00000 74 D25 0.01714 0.04507 0.000001000.00000 75 D26 0.23299 -0.10454 0.000001000.00000 76 D27 0.04819 0.05793 0.000001000.00000 77 D28 0.03542 -0.01537 0.000001000.00000 78 D29 0.03220 -0.04157 0.000001000.00000 79 D30 0.00960 -0.06642 0.000001000.00000 80 D31 0.03653 -0.03816 0.000001000.00000 81 D32 0.03331 -0.06436 0.000001000.00000 82 D33 0.01070 -0.08921 0.000001000.00000 83 D34 0.00196 -0.03683 0.000001000.00000 84 D35 -0.00126 -0.06302 0.000001000.00000 85 D36 -0.02387 -0.08788 0.000001000.00000 86 D37 0.07620 -0.13264 0.000001000.00000 87 D38 0.00766 0.02936 0.000001000.00000 88 D39 -0.06998 0.11678 0.000001000.00000 89 D40 0.13301 -0.03127 0.000001000.00000 90 D41 -0.14938 0.10484 0.000001000.00000 91 D42 -0.22703 0.19226 0.000001000.00000 92 D43 -0.02403 0.04421 0.000001000.00000 93 D44 0.04340 -0.09846 0.000001000.00000 94 D45 -0.03425 -0.01104 0.000001000.00000 95 D46 0.16874 -0.15909 0.000001000.00000 96 D47 -0.04847 0.03711 0.000001000.00000 97 D48 0.14692 -0.10940 0.000001000.00000 RFO step: Lambda0=1.394893387D-07 Lambda=-1.18085663D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115504 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07653 0.00001 0.00000 0.00003 0.00003 2.07656 R2 2.08005 0.00000 0.00000 0.00001 0.00001 2.08006 R3 2.61110 -0.00006 0.00000 0.00015 0.00015 2.61125 R4 4.00934 0.00007 0.00000 -0.00112 -0.00112 4.00823 R5 2.08219 0.00000 0.00000 0.00001 0.00001 2.08220 R6 2.64093 0.00009 0.00000 -0.00002 -0.00002 2.64091 R7 2.08212 0.00000 0.00000 0.00000 0.00000 2.08212 R8 2.61155 -0.00013 0.00000 -0.00020 -0.00020 2.61134 R9 2.07657 0.00000 0.00000 -0.00004 -0.00004 2.07653 R10 2.08031 -0.00002 0.00000 -0.00010 -0.00010 2.08021 R11 4.00220 0.00009 0.00000 0.00070 0.00070 4.00290 R12 4.38721 -0.00004 0.00000 -0.00007 -0.00007 4.38714 R13 2.07897 0.00001 0.00000 0.00000 0.00000 2.07897 R14 2.07795 0.00001 0.00000 0.00001 0.00001 2.07796 R15 2.61313 -0.00004 0.00000 0.00028 0.00028 2.61341 R16 2.07810 0.00000 0.00000 0.00002 0.00002 2.07812 R17 2.07920 -0.00001 0.00000 -0.00011 -0.00011 2.07909 A1 2.00284 0.00000 0.00000 -0.00027 -0.00027 2.00257 A2 2.09440 0.00000 0.00000 0.00003 0.00003 2.09443 A3 1.77379 0.00000 0.00000 0.00018 0.00018 1.77397 A4 2.11661 0.00000 0.00000 -0.00002 -0.00002 2.11659 A5 1.54897 0.00001 0.00000 0.00042 0.00042 1.54939 A6 1.73424 0.00000 0.00000 0.00006 0.00006 1.73430 A7 2.08830 -0.00002 0.00000 -0.00019 -0.00019 2.08811 A8 2.11521 0.00002 0.00000 0.00012 0.00012 2.11533 A9 2.06622 0.00000 0.00000 -0.00001 -0.00001 2.06621 A10 2.06652 0.00001 0.00000 0.00003 0.00004 2.06655 A11 2.11461 -0.00001 0.00000 0.00006 0.00006 2.11468 A12 2.08843 0.00000 0.00000 0.00001 0.00001 2.08844 A13 2.09467 0.00000 0.00000 0.00040 0.00040 2.09508 A14 2.11531 0.00001 0.00000 0.00006 0.00006 2.11537 A15 1.73290 -0.00001 0.00000 -0.00067 -0.00067 1.73224 A16 2.00286 0.00000 0.00000 -0.00020 -0.00020 2.00266 A17 1.77302 0.00002 0.00000 0.00036 0.00036 1.77338 A18 1.55374 -0.00003 0.00000 -0.00034 -0.00034 1.55340 A19 1.39498 0.00004 0.00000 0.00078 0.00078 1.39576 A20 1.57462 0.00001 0.00000 0.00081 0.00082 1.57543 A21 1.58148 0.00004 0.00000 0.00079 0.00079 1.58227 A22 1.92033 -0.00005 0.00000 -0.00089 -0.00089 1.91944 A23 2.01222 0.00000 0.00000 -0.00006 -0.00006 2.01216 A24 2.09440 0.00000 0.00000 0.00005 0.00005 2.09445 A25 2.09499 0.00000 0.00000 -0.00026 -0.00026 2.09473 A26 1.91701 0.00005 0.00000 0.00098 0.00097 1.91798 A27 1.58906 -0.00002 0.00000 -0.00134 -0.00134 1.58772 A28 1.57330 -0.00002 0.00000 0.00048 0.00048 1.57379 A29 2.09401 -0.00001 0.00000 -0.00043 -0.00043 2.09358 A30 2.09502 -0.00001 0.00000 0.00009 0.00009 2.09511 A31 2.01140 0.00001 0.00000 0.00029 0.00029 2.01168 A32 1.37723 0.00003 0.00000 0.00002 0.00002 1.37725 D1 0.01377 -0.00002 0.00000 -0.00070 -0.00070 0.01307 D2 -2.94945 -0.00002 0.00000 -0.00020 -0.00020 -2.94965 D3 -2.71594 -0.00001 0.00000 0.00009 0.00009 -2.71585 D4 0.60402 0.00000 0.00000 0.00060 0.00060 0.60462 D5 1.92210 -0.00002 0.00000 -0.00044 -0.00044 1.92166 D6 -1.04113 -0.00002 0.00000 0.00007 0.00007 -1.04106 D7 -1.10077 0.00001 0.00000 0.00221 0.00221 -1.09856 D8 0.91152 0.00001 0.00000 0.00217 0.00217 0.91369 D9 3.04878 0.00001 0.00000 0.00201 0.00201 3.05080 D10 0.90690 0.00001 0.00000 0.00204 0.00204 0.90894 D11 2.91920 0.00001 0.00000 0.00199 0.00199 2.92119 D12 -1.22672 0.00001 0.00000 0.00184 0.00184 -1.22488 D13 3.02766 0.00000 0.00000 0.00210 0.00210 3.02976 D14 -1.24323 0.00000 0.00000 0.00206 0.00206 -1.24118 D15 0.89403 0.00000 0.00000 0.00190 0.00190 0.89593 D16 2.96608 -0.00001 0.00000 -0.00114 -0.00114 2.96493 D17 0.00176 -0.00001 0.00000 -0.00185 -0.00185 -0.00009 D18 0.00066 0.00000 0.00000 -0.00062 -0.00062 0.00003 D19 -2.96365 0.00000 0.00000 -0.00133 -0.00133 -2.96498 D20 2.95248 0.00000 0.00000 0.00053 0.00053 2.95301 D21 -0.60382 0.00002 0.00000 0.00119 0.00119 -0.60263 D22 1.04589 -0.00002 0.00000 0.00039 0.00039 1.04628 D23 -0.00964 0.00000 0.00000 -0.00019 -0.00019 -0.00983 D24 2.71724 0.00002 0.00000 0.00048 0.00048 2.71772 D25 -1.91623 -0.00002 0.00000 -0.00033 -0.00033 -1.91656 D26 2.14595 -0.00003 0.00000 -0.00143 -0.00143 2.14452 D27 -1.38998 -0.00002 0.00000 -0.00066 -0.00066 -1.39064 D28 -0.91619 0.00002 0.00000 0.00177 0.00177 -0.91442 D29 1.22250 0.00001 0.00000 0.00096 0.00096 1.22346 D30 -3.04916 0.00002 0.00000 0.00124 0.00124 -3.04792 D31 -3.07050 0.00001 0.00000 0.00146 0.00146 -3.06905 D32 -0.93181 0.00001 0.00000 0.00064 0.00064 -0.93117 D33 1.07972 0.00002 0.00000 0.00093 0.00092 1.08064 D34 1.20400 0.00002 0.00000 0.00171 0.00171 1.20572 D35 -2.94049 0.00001 0.00000 0.00090 0.00090 -2.93959 D36 -0.92896 0.00002 0.00000 0.00118 0.00118 -0.92778 D37 -0.85742 0.00000 0.00000 0.00097 0.00097 -0.85645 D38 0.01277 -0.00003 0.00000 -0.00233 -0.00233 0.01044 D39 -1.79061 -0.00003 0.00000 -0.00109 -0.00109 -1.79170 D40 1.79684 -0.00003 0.00000 -0.00103 -0.00103 1.79581 D41 -1.77487 -0.00001 0.00000 -0.00278 -0.00278 -1.77765 D42 2.70493 -0.00002 0.00000 -0.00154 -0.00154 2.70340 D43 0.00920 -0.00001 0.00000 -0.00148 -0.00148 0.00772 D44 1.80936 -0.00001 0.00000 -0.00207 -0.00207 1.80729 D45 0.00597 -0.00001 0.00000 -0.00082 -0.00082 0.00515 D46 -2.68976 -0.00001 0.00000 -0.00076 -0.00076 -2.69053 D47 -1.57779 -0.00005 0.00000 -0.00187 -0.00187 -1.57965 D48 1.98953 -0.00005 0.00000 -0.00164 -0.00164 1.98789 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003939 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-5.206135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870647 -0.311346 0.677841 2 1 0 -2.952380 -0.214873 0.510329 3 1 0 -1.528470 -1.333382 0.901316 4 6 0 -1.128649 0.791902 1.054269 5 1 0 -1.629758 1.762807 1.196813 6 6 0 0.268475 0.759049 1.054088 7 1 0 0.815015 1.705093 1.196497 8 6 0 0.956936 -0.378353 0.677410 9 1 0 2.042448 -0.334926 0.512306 10 1 0 0.564564 -1.382447 0.900115 11 6 0 -1.150666 -0.552247 -1.302689 12 1 0 -1.716224 -1.490903 -1.399576 13 1 0 -1.686205 0.353820 -1.621098 14 6 0 0.232105 -0.574815 -1.303243 15 1 0 0.795653 0.315608 -1.617701 16 1 0 0.767330 -1.530352 -1.407851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098869 0.000000 3 H 1.100720 1.852418 0.000000 4 C 1.381816 2.153012 2.167968 0.000000 5 H 2.151620 2.476248 3.111907 1.101855 0.000000 6 C 2.421395 3.408534 2.762358 1.397511 2.152020 7 H 3.398207 4.283732 3.848556 2.152203 2.445455 8 C 2.828377 3.916298 2.671976 2.420989 3.397842 9 H 3.916666 4.996271 3.728230 3.408713 4.284172 10 H 2.669629 3.726131 2.093609 2.760168 3.846518 11 C 2.121062 2.578183 2.368659 2.713388 3.440423 12 H 2.393922 2.608462 2.313907 3.402617 4.163573 13 H 2.400330 2.543539 3.038767 2.767738 3.151040 14 C 2.900979 3.682329 2.921494 3.045888 3.896318 15 H 3.573757 4.342542 3.803441 3.327044 3.987291 16 H 3.577012 4.387043 3.262170 3.879387 4.834791 6 7 8 9 10 6 C 0.000000 7 H 1.101810 0.000000 8 C 1.381864 2.151822 0.000000 9 H 2.153436 2.477173 1.098855 0.000000 10 H 2.167344 3.111828 1.100799 1.852522 0.000000 11 C 3.047599 3.899412 2.897071 3.679323 2.912661 12 H 3.875794 4.833337 3.563344 4.372549 3.240730 13 H 3.337904 4.002609 3.578465 4.350705 3.799618 14 C 2.708787 3.433142 2.118246 2.575094 2.370145 15 H 2.759169 3.138590 2.403149 2.552375 3.045684 16 H 3.398729 4.153674 2.389847 2.596531 2.321572 11 12 13 14 15 11 C 0.000000 12 H 1.100144 0.000000 13 H 1.099610 1.858218 0.000000 14 C 1.382955 2.155105 2.154833 0.000000 15 H 2.154197 3.101707 2.482155 1.099693 0.000000 16 H 2.155565 2.483881 3.100873 1.100209 1.858066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394765 1.413130 0.510342 2 1 0 0.290355 2.497412 0.365625 3 1 0 0.098402 1.050721 1.506542 4 6 0 1.259990 0.689644 -0.288012 5 1 0 1.851570 1.207906 -1.059713 6 6 0 1.249512 -0.707826 -0.285964 7 1 0 1.833127 -1.237476 -1.055932 8 6 0 0.373254 -1.415162 0.514908 9 1 0 0.253940 -2.498714 0.376489 10 1 0 0.081966 -1.042822 1.509027 11 6 0 -1.453092 0.700149 -0.248597 12 1 0 -1.993351 1.248689 0.537241 13 1 0 -1.296621 1.254268 -1.185406 14 6 0 -1.458988 -0.682777 -0.255460 15 1 0 -1.302248 -1.227850 -1.197614 16 1 0 -2.009791 -1.235081 0.520448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760056 3.8582238 2.4543594 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1992936818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000091 0.000011 -0.002899 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656979457 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050688 0.000029230 0.000056855 2 1 -0.000002420 -0.000000724 0.000011346 3 1 0.000022011 0.000002335 0.000001320 4 6 -0.000124452 -0.000038117 -0.000056531 5 1 -0.000001055 0.000004889 -0.000026240 6 6 0.000055953 -0.000051119 0.000085816 7 1 -0.000001410 0.000003955 0.000004329 8 6 0.000007786 0.000025445 0.000054143 9 1 0.000007405 0.000044110 0.000007277 10 1 0.000035140 -0.000028190 -0.000077853 11 6 0.000153625 0.000037622 -0.000032895 12 1 -0.000003302 0.000000793 0.000006340 13 1 0.000005444 0.000011467 -0.000000494 14 6 -0.000194049 0.000013305 -0.000111243 15 1 0.000038516 -0.000028106 -0.000025926 16 1 -0.000049879 -0.000026895 0.000103755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194049 RMS 0.000055622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150469 RMS 0.000025095 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.07488 0.00308 0.01063 0.01261 0.01560 Eigenvalues --- 0.01854 0.02010 0.02408 0.02639 0.03179 Eigenvalues --- 0.03202 0.03619 0.03942 0.04222 0.04543 Eigenvalues --- 0.04714 0.04854 0.05184 0.05330 0.06007 Eigenvalues --- 0.07159 0.07464 0.09211 0.10340 0.12123 Eigenvalues --- 0.12825 0.14213 0.16825 0.30221 0.35566 Eigenvalues --- 0.37037 0.37155 0.37208 0.37811 0.38251 Eigenvalues --- 0.38611 0.39839 0.40258 0.49012 0.51775 Eigenvalues --- 0.55962 0.661501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R12 D42 D21 1 0.55483 0.45851 0.20211 0.18708 0.18608 D24 D46 D4 R15 R8 1 0.16630 -0.16361 -0.14949 -0.12739 -0.12732 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00067 -0.00563 0.00006 -0.07488 2 R2 0.00057 -0.00960 0.00005 0.00308 3 R3 0.04761 -0.11313 0.00000 0.01063 4 R4 -0.20012 0.55483 0.00001 0.01261 5 R5 -0.00423 0.00327 0.00000 0.01560 6 R6 -0.03623 0.07406 0.00000 0.01854 7 R7 -0.00426 0.00459 0.00000 0.02010 8 R8 0.04727 -0.12732 -0.00003 0.02408 9 R9 -0.00068 -0.00945 0.00000 0.02639 10 R10 0.00261 -0.00875 -0.00006 0.03179 11 R11 -0.14197 0.45851 -0.00003 0.03202 12 R12 0.41712 0.20211 -0.00001 0.03619 13 R13 -0.00030 -0.01248 0.00000 0.03942 14 R14 -0.00066 -0.00425 -0.00002 0.04222 15 R15 0.04586 -0.12739 0.00006 0.04543 16 R16 -0.00061 -0.00782 -0.00002 0.04714 17 R17 0.00209 -0.01905 0.00002 0.04854 18 A1 -0.00766 -0.00353 -0.00002 0.05184 19 A2 -0.02411 0.05596 -0.00003 0.05330 20 A3 -0.02345 -0.04240 0.00003 0.06007 21 A4 -0.03149 0.02506 0.00002 0.07159 22 A5 0.00378 -0.09822 -0.00004 0.07464 23 A6 0.17072 -0.05942 -0.00005 0.09211 24 A7 -0.00357 0.00858 0.00001 0.10340 25 A8 -0.03147 0.03921 0.00001 0.12123 26 A9 0.02537 -0.04361 0.00002 0.12825 27 A10 0.02819 -0.04947 -0.00003 0.14213 28 A11 -0.03175 0.05453 0.00008 0.16825 29 A12 -0.00516 -0.00126 -0.00001 0.30221 30 A13 -0.00928 0.04982 0.00001 0.35566 31 A14 -0.07081 -0.00506 0.00001 0.37037 32 A15 0.14513 -0.06071 -0.00002 0.37155 33 A16 0.01147 0.01400 -0.00002 0.37208 34 A17 -0.12790 -0.02038 0.00001 0.37811 35 A18 0.14911 -0.07030 0.00005 0.38251 36 A19 -0.12976 0.04297 0.00004 0.38611 37 A20 0.12441 -0.08217 0.00002 0.39839 38 A21 0.02712 -0.10041 0.00003 0.40258 39 A22 0.02697 -0.01535 -0.00012 0.49012 40 A23 -0.00703 -0.02229 0.00009 0.51775 41 A24 -0.03480 0.08106 -0.00003 0.55962 42 A25 -0.03283 0.02121 -0.00004 0.66150 43 A26 -0.04230 -0.00050 0.000001000.00000 44 A27 0.09704 -0.07809 0.000001000.00000 45 A28 0.12989 -0.07333 0.000001000.00000 46 A29 -0.03255 0.00069 0.000001000.00000 47 A30 -0.01835 0.08002 0.000001000.00000 48 A31 -0.02627 -0.01940 0.000001000.00000 49 A32 -0.10973 0.04843 0.000001000.00000 50 D1 0.02288 0.09199 0.000001000.00000 51 D2 0.08356 0.06910 0.000001000.00000 52 D3 0.20360 -0.12661 0.000001000.00000 53 D4 0.26429 -0.14949 0.000001000.00000 54 D5 0.09966 0.02180 0.000001000.00000 55 D6 0.16034 -0.00108 0.000001000.00000 56 D7 -0.01974 0.04099 0.000001000.00000 57 D8 -0.02463 0.01641 0.000001000.00000 58 D9 -0.04200 -0.00816 0.000001000.00000 59 D10 -0.02845 0.01296 0.000001000.00000 60 D11 -0.03334 -0.01162 0.000001000.00000 61 D12 -0.05071 -0.03620 0.000001000.00000 62 D13 -0.04679 0.01619 0.000001000.00000 63 D14 -0.05168 -0.00839 0.000001000.00000 64 D15 -0.06905 -0.03297 0.000001000.00000 65 D16 -0.14356 -0.00570 0.000001000.00000 66 D17 -0.08676 -0.02987 0.000001000.00000 67 D18 -0.08082 -0.03338 0.000001000.00000 68 D19 -0.02403 -0.05755 0.000001000.00000 69 D20 -0.09881 0.01710 0.000001000.00000 70 D21 -0.28940 0.18608 0.000001000.00000 71 D22 -0.03716 0.06384 0.000001000.00000 72 D23 -0.04458 -0.00267 0.000001000.00000 73 D24 -0.23517 0.16630 0.000001000.00000 74 D25 0.01706 0.04406 0.000001000.00000 75 D26 0.23252 -0.11588 0.000001000.00000 76 D27 0.04800 0.05307 0.000001000.00000 77 D28 0.03610 -0.00170 0.000001000.00000 78 D29 0.03262 -0.03540 0.000001000.00000 79 D30 0.01006 -0.05717 0.000001000.00000 80 D31 0.03704 -0.02694 0.000001000.00000 81 D32 0.03356 -0.06065 0.000001000.00000 82 D33 0.01100 -0.08241 0.000001000.00000 83 D34 0.00254 -0.02433 0.000001000.00000 84 D35 -0.00094 -0.05804 0.000001000.00000 85 D36 -0.02350 -0.07981 0.000001000.00000 86 D37 0.07643 -0.12706 0.000001000.00000 87 D38 0.00683 0.01545 0.000001000.00000 88 D39 -0.07035 0.11389 0.000001000.00000 89 D40 0.13267 -0.03736 0.000001000.00000 90 D41 -0.15042 0.08864 0.000001000.00000 91 D42 -0.22761 0.18708 0.000001000.00000 92 D43 -0.02458 0.03584 0.000001000.00000 93 D44 0.04267 -0.11081 0.000001000.00000 94 D45 -0.03452 -0.01237 0.000001000.00000 95 D46 0.16851 -0.16361 0.000001000.00000 96 D47 -0.04915 0.02619 0.000001000.00000 97 D48 0.14645 -0.12171 0.000001000.00000 RFO step: Lambda0=4.542684617D-08 Lambda=-1.35786510D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178165 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07656 0.00000 0.00000 -0.00002 -0.00002 2.07654 R2 2.08006 0.00000 0.00000 0.00001 0.00001 2.08007 R3 2.61125 -0.00009 0.00000 -0.00008 -0.00008 2.61118 R4 4.00823 0.00003 0.00000 -0.00076 -0.00076 4.00747 R5 2.08220 0.00000 0.00000 -0.00003 -0.00003 2.08218 R6 2.64091 0.00005 0.00000 0.00016 0.00016 2.64108 R7 2.08212 0.00000 0.00000 0.00002 0.00002 2.08213 R8 2.61134 -0.00002 0.00000 0.00018 0.00018 2.61152 R9 2.07653 0.00001 0.00000 -0.00003 -0.00003 2.07651 R10 2.08021 0.00001 0.00000 -0.00005 -0.00005 2.08016 R11 4.00290 0.00008 0.00000 0.00106 0.00106 4.00397 R12 4.38714 -0.00004 0.00000 -0.00050 -0.00050 4.38664 R13 2.07897 0.00000 0.00000 0.00002 0.00002 2.07899 R14 2.07796 0.00001 0.00000 0.00003 0.00003 2.07799 R15 2.61341 -0.00015 0.00000 -0.00048 -0.00048 2.61292 R16 2.07812 0.00000 0.00000 -0.00003 -0.00003 2.07809 R17 2.07909 0.00000 0.00000 -0.00007 -0.00007 2.07902 A1 2.00257 0.00001 0.00000 0.00007 0.00007 2.00264 A2 2.09443 -0.00001 0.00000 0.00032 0.00032 2.09475 A3 1.77397 -0.00001 0.00000 -0.00028 -0.00028 1.77369 A4 2.11659 0.00000 0.00000 -0.00030 -0.00030 2.11629 A5 1.54939 0.00000 0.00000 0.00039 0.00039 1.54978 A6 1.73430 0.00002 0.00000 -0.00036 -0.00036 1.73394 A7 2.08811 0.00000 0.00000 0.00046 0.00046 2.08858 A8 2.11533 -0.00001 0.00000 -0.00060 -0.00060 2.11473 A9 2.06621 0.00001 0.00000 0.00020 0.00020 2.06641 A10 2.06655 0.00001 0.00000 -0.00010 -0.00010 2.06645 A11 2.11468 -0.00002 0.00000 0.00001 0.00001 2.11468 A12 2.08844 0.00001 0.00000 -0.00002 -0.00002 2.08842 A13 2.09508 -0.00001 0.00000 -0.00010 -0.00010 2.09498 A14 2.11537 0.00001 0.00000 -0.00007 -0.00007 2.11530 A15 1.73224 0.00002 0.00000 -0.00014 -0.00014 1.73210 A16 2.00266 0.00001 0.00000 0.00021 0.00021 2.00287 A17 1.77338 0.00001 0.00000 0.00042 0.00042 1.77380 A18 1.55340 -0.00003 0.00000 -0.00037 -0.00037 1.55303 A19 1.39576 0.00004 0.00000 0.00124 0.00124 1.39700 A20 1.57543 -0.00002 0.00000 -0.00038 -0.00038 1.57505 A21 1.58227 0.00001 0.00000 0.00094 0.00095 1.58322 A22 1.91944 0.00001 0.00000 -0.00083 -0.00084 1.91861 A23 2.01216 0.00000 0.00000 -0.00019 -0.00019 2.01197 A24 2.09445 -0.00001 0.00000 0.00041 0.00041 2.09486 A25 2.09473 0.00001 0.00000 -0.00010 -0.00010 2.09464 A26 1.91798 0.00000 0.00000 0.00067 0.00067 1.91865 A27 1.58772 0.00001 0.00000 -0.00147 -0.00147 1.58625 A28 1.57379 -0.00002 0.00000 0.00059 0.00060 1.57438 A29 2.09358 0.00001 0.00000 0.00044 0.00044 2.09402 A30 2.09511 -0.00001 0.00000 -0.00013 -0.00013 2.09499 A31 2.01168 0.00000 0.00000 -0.00027 -0.00027 2.01141 A32 1.37725 0.00003 0.00000 0.00035 0.00035 1.37760 D1 0.01307 -0.00001 0.00000 -0.00059 -0.00059 0.01247 D2 -2.94965 -0.00001 0.00000 -0.00105 -0.00105 -2.95070 D3 -2.71585 0.00000 0.00000 -0.00087 -0.00087 -2.71672 D4 0.60462 0.00000 0.00000 -0.00133 -0.00133 0.60329 D5 1.92166 -0.00001 0.00000 -0.00105 -0.00105 1.92060 D6 -1.04106 -0.00001 0.00000 -0.00151 -0.00151 -1.04257 D7 -1.09856 0.00000 0.00000 0.00409 0.00409 -1.09447 D8 0.91369 0.00000 0.00000 0.00391 0.00391 0.91759 D9 3.05080 0.00001 0.00000 0.00401 0.00401 3.05481 D10 0.90894 0.00001 0.00000 0.00423 0.00423 0.91317 D11 2.92119 0.00001 0.00000 0.00404 0.00404 2.92524 D12 -1.22488 0.00002 0.00000 0.00415 0.00415 -1.22073 D13 3.02976 0.00001 0.00000 0.00397 0.00397 3.03372 D14 -1.24118 0.00001 0.00000 0.00378 0.00378 -1.23740 D15 0.89593 0.00002 0.00000 0.00389 0.00389 0.89982 D16 2.96493 0.00001 0.00000 -0.00085 -0.00085 2.96408 D17 -0.00009 0.00003 0.00000 -0.00012 -0.00012 -0.00021 D18 0.00003 0.00000 0.00000 -0.00133 -0.00133 -0.00130 D19 -2.96498 0.00002 0.00000 -0.00060 -0.00060 -2.96559 D20 2.95301 -0.00001 0.00000 -0.00015 -0.00015 2.95286 D21 -0.60263 -0.00001 0.00000 0.00001 0.00001 -0.60262 D22 1.04628 -0.00003 0.00000 -0.00053 -0.00053 1.04575 D23 -0.00983 0.00001 0.00000 0.00060 0.00060 -0.00923 D24 2.71772 0.00001 0.00000 0.00076 0.00076 2.71848 D25 -1.91656 -0.00001 0.00000 0.00022 0.00022 -1.91634 D26 2.14452 -0.00001 0.00000 -0.00119 -0.00120 2.14333 D27 -1.39064 -0.00001 0.00000 -0.00110 -0.00111 -1.39175 D28 -0.91442 0.00001 0.00000 0.00279 0.00279 -0.91163 D29 1.22346 0.00003 0.00000 0.00279 0.00279 1.22625 D30 -3.04792 0.00003 0.00000 0.00251 0.00251 -3.04540 D31 -3.06905 0.00001 0.00000 0.00280 0.00280 -3.06624 D32 -0.93117 0.00003 0.00000 0.00281 0.00281 -0.92836 D33 1.08064 0.00003 0.00000 0.00253 0.00253 1.08317 D34 1.20572 0.00001 0.00000 0.00264 0.00264 1.20835 D35 -2.93959 0.00003 0.00000 0.00264 0.00264 -2.93695 D36 -0.92778 0.00003 0.00000 0.00236 0.00236 -0.92542 D37 -0.85645 0.00001 0.00000 0.00194 0.00195 -0.85451 D38 0.01044 0.00000 0.00000 -0.00362 -0.00362 0.00683 D39 -1.79170 -0.00002 0.00000 -0.00244 -0.00244 -1.79413 D40 1.79581 -0.00003 0.00000 -0.00248 -0.00248 1.79333 D41 -1.77765 0.00001 0.00000 -0.00278 -0.00278 -1.78042 D42 2.70340 0.00000 0.00000 -0.00160 -0.00160 2.70180 D43 0.00772 -0.00001 0.00000 -0.00164 -0.00164 0.00608 D44 1.80729 0.00001 0.00000 -0.00304 -0.00304 1.80425 D45 0.00515 0.00000 0.00000 -0.00186 -0.00186 0.00329 D46 -2.69053 -0.00001 0.00000 -0.00190 -0.00191 -2.69243 D47 -1.57965 0.00001 0.00000 -0.00187 -0.00187 -1.58152 D48 1.98789 0.00000 0.00000 -0.00208 -0.00208 1.98581 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005833 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-6.563839D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869797 -0.312407 0.677789 2 1 0 -2.951759 -0.217688 0.510836 3 1 0 -1.525729 -1.333922 0.900779 4 6 0 -1.129078 0.791722 1.054005 5 1 0 -1.630858 1.762256 1.196606 6 6 0 0.268148 0.759535 1.053942 7 1 0 0.814133 1.706075 1.195243 8 6 0 0.957237 -0.377792 0.677836 9 1 0 2.042704 -0.333780 0.512683 10 1 0 0.565274 -1.381911 0.901012 11 6 0 -1.151007 -0.550724 -1.303055 12 1 0 -1.718735 -1.487939 -1.401320 13 1 0 -1.684517 0.356907 -1.620472 14 6 0 0.231462 -0.575990 -1.302900 15 1 0 0.797315 0.312948 -1.617365 16 1 0 0.764732 -1.532653 -1.406793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098858 0.000000 3 H 1.100727 1.852456 0.000000 4 C 1.381775 2.153163 2.167757 0.000000 5 H 2.151857 2.476942 3.112055 1.101842 0.000000 6 C 2.421024 3.408480 2.761162 1.397597 2.152215 7 H 3.397868 4.283833 3.847498 2.152222 2.445638 8 C 2.827790 3.915836 2.670020 2.421152 3.398112 9 H 3.916042 4.995813 3.726207 3.408810 4.284412 10 H 2.668939 3.725208 2.091554 2.760239 3.846578 11 C 2.120659 2.577561 2.368691 2.712632 3.439249 12 H 2.393197 2.605807 2.315304 3.401937 4.161816 13 H 2.400899 2.545297 3.039872 2.765937 3.148621 14 C 2.899637 3.681157 2.918627 3.045769 3.896558 15 H 3.573834 4.343544 3.801284 3.328127 3.989355 16 H 3.574244 4.383919 3.257390 3.878758 4.834559 6 7 8 9 10 6 C 0.000000 7 H 1.101818 0.000000 8 C 1.381959 2.151903 0.000000 9 H 2.153451 2.477152 1.098841 0.000000 10 H 2.167363 3.111938 1.100772 1.852614 0.000000 11 C 3.047329 3.898257 2.898021 3.680185 2.914516 12 H 3.876488 4.833145 3.565970 4.375376 3.244792 13 H 3.335792 3.998970 3.577830 4.349665 3.800386 14 C 2.709184 3.433372 2.118808 2.575967 2.370267 15 H 2.759591 3.138765 2.402217 2.550756 3.044440 16 H 3.399403 4.154803 2.390908 2.599019 2.321308 11 12 13 14 15 11 C 0.000000 12 H 1.100156 0.000000 13 H 1.099627 1.858132 0.000000 14 C 1.382700 2.155135 2.154559 0.000000 15 H 2.154223 3.101673 2.482224 1.099677 0.000000 16 H 2.155227 2.483875 3.100793 1.100170 1.857861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388673 1.413634 0.511509 2 1 0 0.279640 2.497719 0.368815 3 1 0 0.093609 1.047993 1.506919 4 6 0 1.256938 0.695006 -0.287862 5 1 0 1.846318 1.216402 -1.059115 6 6 0 1.252377 -0.702583 -0.286613 7 1 0 1.837309 -1.229219 -1.057659 8 6 0 0.379472 -1.414139 0.514347 9 1 0 0.264650 -2.498068 0.375187 10 1 0 0.087157 -1.043550 1.508789 11 6 0 -1.455429 0.694791 -0.249904 12 1 0 -1.998344 1.243256 0.534172 13 1 0 -1.299527 1.247706 -1.187539 14 6 0 -1.456575 -0.687901 -0.254325 15 1 0 -1.298431 -1.234505 -1.195337 16 1 0 -2.005114 -1.240585 0.522863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765189 3.8582674 2.4548887 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2035013902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000138 -0.000015 -0.001976 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656186117 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047187 0.000060352 0.000104039 2 1 -0.000004229 0.000014021 0.000017339 3 1 -0.000014176 -0.000017235 -0.000002601 4 6 -0.000060343 -0.000081082 -0.000003043 5 1 -0.000000226 -0.000013083 -0.000040258 6 6 0.000144928 -0.000125193 -0.000023238 7 1 0.000002682 -0.000011944 0.000031375 8 6 -0.000088361 0.000195769 0.000185512 9 1 0.000000524 0.000031132 -0.000010533 10 1 0.000055971 -0.000041544 -0.000086071 11 6 -0.000030084 0.000053714 -0.000059818 12 1 0.000014249 -0.000010942 0.000014265 13 1 -0.000009307 0.000009795 -0.000000405 14 6 0.000034807 -0.000011567 -0.000221575 15 1 0.000021331 0.000002318 -0.000033448 16 1 -0.000020579 -0.000054513 0.000128461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221575 RMS 0.000071000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157164 RMS 0.000032251 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.07590 0.00162 0.01052 0.01250 0.01566 Eigenvalues --- 0.01851 0.02040 0.02288 0.02645 0.03025 Eigenvalues --- 0.03213 0.03626 0.03936 0.04187 0.04496 Eigenvalues --- 0.04711 0.04849 0.05186 0.05318 0.05978 Eigenvalues --- 0.07154 0.07441 0.09233 0.10362 0.12127 Eigenvalues --- 0.12825 0.14250 0.16834 0.30227 0.35573 Eigenvalues --- 0.37038 0.37153 0.37204 0.37816 0.38243 Eigenvalues --- 0.38603 0.39840 0.40253 0.48895 0.51895 Eigenvalues --- 0.55985 0.661921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D21 R12 D42 1 0.54789 0.46739 0.19211 0.19029 0.18031 D46 D24 D4 D48 D3 1 -0.17298 0.17252 -0.15206 -0.13509 -0.13029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00068 -0.00577 0.00012 -0.07590 2 R2 0.00059 -0.00925 -0.00004 0.00162 3 R3 0.04766 -0.11282 0.00001 0.01052 4 R4 -0.20051 0.54789 0.00001 0.01250 5 R5 -0.00424 0.00281 0.00000 0.01566 6 R6 -0.03619 0.07480 -0.00001 0.01851 7 R7 -0.00425 0.00487 0.00004 0.02040 8 R8 0.04735 -0.12869 -0.00005 0.02288 9 R9 -0.00069 -0.00976 -0.00001 0.02645 10 R10 0.00254 -0.00922 -0.00007 0.03025 11 R11 -0.14178 0.46739 -0.00001 0.03213 12 R12 0.41751 0.19029 0.00001 0.03626 13 R13 -0.00028 -0.01243 -0.00002 0.03936 14 R14 -0.00065 -0.00400 0.00002 0.04187 15 R15 0.04571 -0.12658 0.00000 0.04496 16 R16 -0.00062 -0.00784 -0.00002 0.04711 17 R17 0.00207 -0.01957 0.00001 0.04849 18 A1 -0.00762 -0.00466 0.00000 0.05186 19 A2 -0.02400 0.05883 -0.00002 0.05318 20 A3 -0.02368 -0.04165 -0.00004 0.05978 21 A4 -0.03163 0.02249 0.00005 0.07154 22 A5 0.00392 -0.09430 -0.00008 0.07441 23 A6 0.17091 -0.06225 -0.00008 0.09233 24 A7 -0.00344 0.00975 0.00009 0.10362 25 A8 -0.03164 0.03751 -0.00002 0.12127 26 A9 0.02545 -0.04327 0.00001 0.12825 27 A10 0.02817 -0.05098 -0.00006 0.14250 28 A11 -0.03179 0.05805 0.00005 0.16834 29 A12 -0.00519 -0.00326 0.00001 0.30227 30 A13 -0.00933 0.05118 0.00002 0.35573 31 A14 -0.07079 -0.00374 -0.00001 0.37038 32 A15 0.14526 -0.06369 -0.00002 0.37153 33 A16 0.01148 0.01361 -0.00001 0.37204 34 A17 -0.12790 -0.01759 -0.00003 0.37816 35 A18 0.14909 -0.07601 0.00002 0.38243 36 A19 -0.12958 0.05359 0.00003 0.38603 37 A20 0.12436 -0.08367 -0.00003 0.39840 38 A21 0.02744 -0.09375 0.00002 0.40253 39 A22 0.02676 -0.01717 -0.00004 0.48895 40 A23 -0.00715 -0.02217 -0.00016 0.51895 41 A24 -0.03460 0.08229 -0.00009 0.55985 42 A25 -0.03288 0.01851 0.00000 0.66192 43 A26 -0.04213 0.00227 0.000001000.00000 44 A27 0.09661 -0.08737 0.000001000.00000 45 A28 0.13027 -0.07187 0.000001000.00000 46 A29 -0.03243 -0.00047 0.000001000.00000 47 A30 -0.01850 0.08168 0.000001000.00000 48 A31 -0.02627 -0.01780 0.000001000.00000 49 A32 -0.10985 0.05230 0.000001000.00000 50 D1 0.02260 0.08585 0.000001000.00000 51 D2 0.08321 0.06408 0.000001000.00000 52 D3 0.20344 -0.13029 0.000001000.00000 53 D4 0.26405 -0.15206 0.000001000.00000 54 D5 0.09931 0.01572 0.000001000.00000 55 D6 0.15992 -0.00605 0.000001000.00000 56 D7 -0.01830 0.06225 0.000001000.00000 57 D8 -0.02320 0.03776 0.000001000.00000 58 D9 -0.04052 0.01274 0.000001000.00000 59 D10 -0.02697 0.03396 0.000001000.00000 60 D11 -0.03188 0.00947 0.000001000.00000 61 D12 -0.04920 -0.01555 0.000001000.00000 62 D13 -0.04538 0.03508 0.000001000.00000 63 D14 -0.05029 0.01059 0.000001000.00000 64 D15 -0.06761 -0.01443 0.000001000.00000 65 D16 -0.14414 -0.00969 0.000001000.00000 66 D17 -0.08697 -0.03364 0.000001000.00000 67 D18 -0.08149 -0.03634 0.000001000.00000 68 D19 -0.02433 -0.06029 0.000001000.00000 69 D20 -0.09892 0.01672 0.000001000.00000 70 D21 -0.28961 0.19211 0.000001000.00000 71 D22 -0.03734 0.06155 0.000001000.00000 72 D23 -0.04433 -0.00286 0.000001000.00000 73 D24 -0.23502 0.17252 0.000001000.00000 74 D25 0.01725 0.04197 0.000001000.00000 75 D26 0.23236 -0.12696 0.000001000.00000 76 D27 0.04770 0.04847 0.000001000.00000 77 D28 0.03708 0.01598 0.000001000.00000 78 D29 0.03363 -0.02239 0.000001000.00000 79 D30 0.01089 -0.04252 0.000001000.00000 80 D31 0.03798 -0.01057 0.000001000.00000 81 D32 0.03453 -0.04893 0.000001000.00000 82 D33 0.01179 -0.06906 0.000001000.00000 83 D34 0.00340 -0.00651 0.000001000.00000 84 D35 -0.00005 -0.04487 0.000001000.00000 85 D36 -0.02279 -0.06501 0.000001000.00000 86 D37 0.07697 -0.11667 0.000001000.00000 87 D38 0.00562 -0.00434 0.000001000.00000 88 D39 -0.07121 0.10454 0.000001000.00000 89 D40 0.13198 -0.05255 0.000001000.00000 90 D41 -0.15154 0.07143 0.000001000.00000 91 D42 -0.22837 0.18031 0.000001000.00000 92 D43 -0.02518 0.02322 0.000001000.00000 93 D44 0.04169 -0.12478 0.000001000.00000 94 D45 -0.03514 -0.01590 0.000001000.00000 95 D46 0.16806 -0.17298 0.000001000.00000 96 D47 -0.04974 0.01762 0.000001000.00000 97 D48 0.14590 -0.13509 0.000001000.00000 RFO step: Lambda0=2.033984273D-07 Lambda=-1.82883814D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00252115 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07654 0.00000 0.00000 -0.00001 -0.00001 2.07653 R2 2.08007 0.00001 0.00000 0.00002 0.00002 2.08009 R3 2.61118 -0.00006 0.00000 0.00018 0.00018 2.61136 R4 4.00747 0.00010 0.00000 -0.00227 -0.00227 4.00520 R5 2.08218 -0.00002 0.00000 -0.00002 -0.00002 2.08216 R6 2.64108 0.00008 0.00000 -0.00009 -0.00009 2.64099 R7 2.08213 0.00000 0.00000 0.00002 0.00002 2.08216 R8 2.61152 -0.00016 0.00000 -0.00027 -0.00027 2.61125 R9 2.07651 0.00000 0.00000 -0.00001 -0.00001 2.07650 R10 2.08016 0.00001 0.00000 -0.00005 -0.00005 2.08010 R11 4.00397 0.00011 0.00000 0.00174 0.00174 4.00570 R12 4.38664 -0.00002 0.00000 -0.00410 -0.00409 4.38254 R13 2.07899 0.00000 0.00000 0.00000 0.00000 2.07899 R14 2.07799 0.00001 0.00000 -0.00001 -0.00001 2.07799 R15 2.61292 0.00007 0.00000 0.00058 0.00058 2.61351 R16 2.07809 0.00002 0.00000 0.00000 0.00000 2.07809 R17 2.07902 0.00002 0.00000 -0.00001 -0.00001 2.07901 A1 2.00264 0.00000 0.00000 -0.00023 -0.00023 2.00241 A2 2.09475 0.00001 0.00000 -0.00006 -0.00005 2.09470 A3 1.77369 0.00002 0.00000 0.00007 0.00007 1.77376 A4 2.11629 -0.00001 0.00000 0.00011 0.00011 2.11640 A5 1.54978 0.00001 0.00000 0.00103 0.00103 1.55081 A6 1.73394 -0.00002 0.00000 -0.00059 -0.00059 1.73335 A7 2.08858 -0.00003 0.00000 -0.00048 -0.00048 2.08810 A8 2.11473 0.00004 0.00000 0.00038 0.00038 2.11511 A9 2.06641 -0.00001 0.00000 -0.00008 -0.00008 2.06633 A10 2.06645 0.00000 0.00000 -0.00008 -0.00008 2.06638 A11 2.11468 0.00000 0.00000 0.00035 0.00035 2.11504 A12 2.08842 -0.00001 0.00000 -0.00016 -0.00016 2.08826 A13 2.09498 -0.00001 0.00000 0.00022 0.00022 2.09520 A14 2.11530 0.00002 0.00000 0.00035 0.00035 2.11564 A15 1.73210 0.00003 0.00000 -0.00004 -0.00004 1.73206 A16 2.00287 -0.00001 0.00000 -0.00024 -0.00024 2.00263 A17 1.77380 0.00000 0.00000 0.00029 0.00029 1.77409 A18 1.55303 -0.00004 0.00000 -0.00112 -0.00112 1.55191 A19 1.39700 0.00005 0.00000 0.00283 0.00283 1.39983 A20 1.57505 -0.00003 0.00000 -0.00061 -0.00061 1.57444 A21 1.58322 0.00002 0.00000 0.00177 0.00178 1.58500 A22 1.91861 0.00001 0.00000 -0.00017 -0.00018 1.91843 A23 2.01197 0.00001 0.00000 0.00017 0.00017 2.01213 A24 2.09486 0.00001 0.00000 -0.00023 -0.00023 2.09463 A25 2.09464 -0.00002 0.00000 -0.00032 -0.00032 2.09431 A26 1.91865 -0.00003 0.00000 0.00050 0.00049 1.91914 A27 1.58625 0.00002 0.00000 -0.00147 -0.00147 1.58478 A28 1.57438 -0.00002 0.00000 0.00023 0.00024 1.57462 A29 2.09402 -0.00001 0.00000 -0.00038 -0.00038 2.09364 A30 2.09499 0.00002 0.00000 0.00016 0.00016 2.09515 A31 2.01141 0.00001 0.00000 0.00056 0.00056 2.01198 A32 1.37760 0.00002 0.00000 0.00154 0.00154 1.37914 D1 0.01247 -0.00001 0.00000 -0.00116 -0.00116 0.01131 D2 -2.95070 -0.00001 0.00000 0.00000 0.00000 -2.95069 D3 -2.71672 0.00000 0.00000 -0.00062 -0.00062 -2.71734 D4 0.60329 0.00000 0.00000 0.00055 0.00055 0.60384 D5 1.92060 0.00000 0.00000 -0.00150 -0.00150 1.91911 D6 -1.04257 0.00000 0.00000 -0.00033 -0.00033 -1.04290 D7 -1.09447 -0.00002 0.00000 0.00387 0.00387 -1.09060 D8 0.91759 -0.00001 0.00000 0.00404 0.00404 0.92164 D9 3.05481 -0.00002 0.00000 0.00443 0.00443 3.05923 D10 0.91317 -0.00002 0.00000 0.00386 0.00386 0.91703 D11 2.92524 -0.00001 0.00000 0.00404 0.00404 2.92927 D12 -1.22073 -0.00002 0.00000 0.00442 0.00442 -1.21632 D13 3.03372 -0.00003 0.00000 0.00412 0.00412 3.03784 D14 -1.23740 -0.00002 0.00000 0.00429 0.00429 -1.23311 D15 0.89982 -0.00003 0.00000 0.00467 0.00467 0.90449 D16 2.96408 0.00002 0.00000 -0.00098 -0.00098 2.96310 D17 -0.00021 0.00002 0.00000 -0.00171 -0.00171 -0.00192 D18 -0.00130 0.00002 0.00000 0.00021 0.00021 -0.00109 D19 -2.96559 0.00002 0.00000 -0.00052 -0.00051 -2.96610 D20 2.95286 0.00000 0.00000 -0.00018 -0.00019 2.95268 D21 -0.60262 0.00000 0.00000 0.00069 0.00069 -0.60192 D22 1.04575 -0.00001 0.00000 -0.00059 -0.00059 1.04516 D23 -0.00923 0.00000 0.00000 -0.00093 -0.00093 -0.01016 D24 2.71848 0.00000 0.00000 -0.00005 -0.00005 2.71843 D25 -1.91634 -0.00002 0.00000 -0.00134 -0.00134 -1.91768 D26 2.14333 0.00001 0.00000 -0.00211 -0.00212 2.14121 D27 -1.39175 0.00001 0.00000 -0.00118 -0.00118 -1.39293 D28 -0.91163 0.00003 0.00000 0.00530 0.00530 -0.90633 D29 1.22625 0.00002 0.00000 0.00436 0.00436 1.23061 D30 -3.04540 0.00002 0.00000 0.00491 0.00491 -3.04049 D31 -3.06624 0.00003 0.00000 0.00498 0.00498 -3.06126 D32 -0.92836 0.00001 0.00000 0.00404 0.00404 -0.92432 D33 1.08317 0.00002 0.00000 0.00459 0.00459 1.08776 D34 1.20835 0.00005 0.00000 0.00545 0.00545 1.21380 D35 -2.93695 0.00003 0.00000 0.00451 0.00451 -2.93244 D36 -0.92542 0.00004 0.00000 0.00506 0.00506 -0.92036 D37 -0.85451 0.00001 0.00000 0.00375 0.00375 -0.85076 D38 0.00683 -0.00002 0.00000 -0.00599 -0.00599 0.00084 D39 -1.79413 -0.00002 0.00000 -0.00428 -0.00428 -1.79841 D40 1.79333 -0.00006 0.00000 -0.00528 -0.00528 1.78804 D41 -1.78042 0.00000 0.00000 -0.00498 -0.00498 -1.78541 D42 2.70180 0.00000 0.00000 -0.00327 -0.00327 2.69853 D43 0.00608 -0.00003 0.00000 -0.00428 -0.00428 0.00180 D44 1.80425 0.00000 0.00000 -0.00403 -0.00403 1.80022 D45 0.00329 0.00000 0.00000 -0.00232 -0.00232 0.00097 D46 -2.69243 -0.00003 0.00000 -0.00333 -0.00333 -2.69576 D47 -1.58152 0.00003 0.00000 -0.00212 -0.00212 -1.58365 D48 1.98581 0.00000 0.00000 -0.00286 -0.00286 1.98295 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008494 0.001800 NO RMS Displacement 0.002521 0.001200 NO Predicted change in Energy=-8.121399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869447 -0.313924 0.677406 2 1 0 -2.951568 -0.219947 0.511112 3 1 0 -1.524724 -1.335367 0.899758 4 6 0 -1.129436 0.790610 1.054180 5 1 0 -1.632261 1.760609 1.196653 6 6 0 0.267782 0.760141 1.053525 7 1 0 0.812597 1.707423 1.194461 8 6 0 0.958453 -0.376318 0.678226 9 1 0 2.043765 -0.330954 0.512448 10 1 0 0.568134 -1.380988 0.901666 11 6 0 -1.151650 -0.548421 -1.302969 12 1 0 -1.722122 -1.483750 -1.403275 13 1 0 -1.681879 0.361401 -1.619597 14 6 0 0.231039 -0.578105 -1.302530 15 1 0 0.799423 0.308833 -1.618076 16 1 0 0.761420 -1.536607 -1.404161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098851 0.000000 3 H 1.100735 1.852321 0.000000 4 C 1.381872 2.153210 2.167920 0.000000 5 H 2.151642 2.476517 3.112037 1.101830 0.000000 6 C 2.421328 3.408666 2.761861 1.397551 2.152113 7 H 3.398021 4.283767 3.848180 2.152142 2.445438 8 C 2.828588 3.916714 2.671146 2.421228 3.398092 9 H 3.916724 4.996567 3.727327 3.408898 4.284384 10 H 2.670340 3.726776 2.093356 2.760588 3.846868 11 C 2.119459 2.576527 2.368644 2.711024 3.436673 12 H 2.391534 2.602617 2.316236 3.400453 4.158554 13 H 2.401556 2.547547 3.041524 2.763783 3.145077 14 C 2.898617 3.680566 2.916543 3.046039 3.897100 15 H 3.574902 4.345455 3.800597 3.330699 3.992924 16 H 3.570621 4.380427 3.251921 3.877462 4.833795 6 7 8 9 10 6 C 0.000000 7 H 1.101830 0.000000 8 C 1.381816 2.151686 0.000000 9 H 2.153455 2.477075 1.098837 0.000000 10 H 2.167419 3.111877 1.100744 1.852444 0.000000 11 C 3.046341 3.896699 2.899533 3.681537 2.917404 12 H 3.876937 4.832869 3.569949 4.379594 3.250937 13 H 3.332530 3.994134 3.577090 4.348033 3.802006 14 C 2.709843 3.434649 2.119727 2.577054 2.369966 15 H 2.761118 3.141113 2.401608 2.548891 3.042711 16 H 3.399845 4.156824 2.391950 2.602191 2.319141 11 12 13 14 15 11 C 0.000000 12 H 1.100154 0.000000 13 H 1.099624 1.858225 0.000000 14 C 1.383008 2.155268 2.154636 0.000000 15 H 2.154266 3.101239 2.481859 1.099676 0.000000 16 H 2.155594 2.484105 3.101379 1.100163 1.858185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380965 1.415029 0.512615 2 1 0 0.267037 2.498734 0.370920 3 1 0 0.087151 1.047325 1.507646 4 6 0 1.253249 0.701235 -0.286877 5 1 0 1.839754 1.226451 -1.057714 6 6 0 1.255582 -0.696314 -0.287449 7 1 0 1.842982 -1.218984 -1.059334 8 6 0 0.387216 -1.413552 0.513128 9 1 0 0.277599 -2.497821 0.372466 10 1 0 0.093184 -1.046022 1.508168 11 6 0 -1.457519 0.688606 -0.251840 12 1 0 -2.003892 1.237272 0.529686 13 1 0 -1.302470 1.239040 -1.191071 14 6 0 -1.454032 -0.694398 -0.252292 15 1 0 -1.295231 -1.242808 -1.192140 16 1 0 -1.998873 -1.246827 0.527663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751252 3.8594096 2.4548713 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2027051976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000110 -0.000010 -0.002369 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655414769 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047870 0.000066094 0.000096171 2 1 -0.000020220 0.000031075 0.000020346 3 1 0.000011853 -0.000010938 0.000013293 4 6 -0.000095031 -0.000057375 -0.000074224 5 1 0.000001366 0.000009269 -0.000003412 6 6 0.000090918 -0.000063241 0.000088914 7 1 -0.000003144 0.000001863 0.000024718 8 6 -0.000094326 0.000041412 0.000051582 9 1 -0.000002899 0.000046887 -0.000014854 10 1 0.000024194 -0.000040529 -0.000045887 11 6 0.000276238 -0.000039507 -0.000038972 12 1 0.000004150 -0.000020678 0.000007171 13 1 -0.000014840 -0.000001062 -0.000016098 14 6 -0.000221690 0.000080591 -0.000160967 15 1 0.000040922 -0.000029597 -0.000033346 16 1 -0.000045361 -0.000014265 0.000085565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276238 RMS 0.000072465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223559 RMS 0.000035359 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.07508 0.00125 0.01039 0.01244 0.01569 Eigenvalues --- 0.01854 0.02016 0.02165 0.02647 0.02939 Eigenvalues --- 0.03217 0.03633 0.03943 0.04168 0.04501 Eigenvalues --- 0.04710 0.04839 0.05190 0.05299 0.05967 Eigenvalues --- 0.07125 0.07424 0.09203 0.10333 0.12125 Eigenvalues --- 0.12826 0.14253 0.16867 0.30240 0.35589 Eigenvalues --- 0.37038 0.37153 0.37204 0.37816 0.38246 Eigenvalues --- 0.38601 0.39844 0.40252 0.48873 0.51894 Eigenvalues --- 0.55965 0.662421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D21 D42 D46 1 0.53910 0.47468 0.19917 0.18002 -0.17965 D24 R12 D4 D48 D26 1 0.17585 0.17130 -0.14985 -0.14443 -0.13496 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00068 -0.00560 0.00010 -0.07508 2 R2 0.00060 -0.00904 -0.00002 0.00125 3 R3 0.04779 -0.11183 -0.00001 0.01039 4 R4 -0.20153 0.53910 0.00000 0.01244 5 R5 -0.00424 0.00279 0.00000 0.01569 6 R6 -0.03630 0.07422 0.00002 0.01854 7 R7 -0.00424 0.00517 0.00001 0.02016 8 R8 0.04724 -0.12838 -0.00005 0.02165 9 R9 -0.00069 -0.01018 0.00000 0.02647 10 R10 0.00243 -0.00961 -0.00006 0.02939 11 R11 -0.14132 0.47468 -0.00001 0.03217 12 R12 0.41669 0.17130 -0.00001 0.03633 13 R13 -0.00028 -0.01197 0.00002 0.03943 14 R14 -0.00065 -0.00394 0.00000 0.04168 15 R15 0.04602 -0.12735 0.00006 0.04501 16 R16 -0.00062 -0.00838 -0.00002 0.04710 17 R17 0.00207 -0.02047 0.00002 0.04839 18 A1 -0.00772 -0.00524 -0.00002 0.05190 19 A2 -0.02407 0.05929 -0.00001 0.05299 20 A3 -0.02362 -0.04085 -0.00002 0.05967 21 A4 -0.03167 0.02087 0.00002 0.07125 22 A5 0.00424 -0.08982 0.00000 0.07424 23 A6 0.17089 -0.06286 -0.00010 0.09203 24 A7 -0.00367 0.01087 0.00006 0.10333 25 A8 -0.03153 0.03602 0.00002 0.12125 26 A9 0.02540 -0.04310 0.00003 0.12826 27 A10 0.02821 -0.05133 -0.00004 0.14253 28 A11 -0.03178 0.06013 0.00016 0.16867 29 A12 -0.00520 -0.00442 -0.00004 0.30240 30 A13 -0.00922 0.05199 0.00002 0.35589 31 A14 -0.07049 -0.00198 0.00002 0.37038 32 A15 0.14538 -0.06573 -0.00001 0.37153 33 A16 0.01131 0.01399 -0.00002 0.37204 34 A17 -0.12794 -0.01709 0.00001 0.37816 35 A18 0.14873 -0.08235 0.00008 0.38246 36 A19 -0.12890 0.06256 0.00004 0.38601 37 A20 0.12432 -0.08579 0.00003 0.39844 38 A21 0.02811 -0.08898 0.00005 0.40252 39 A22 0.02677 -0.01611 -0.00015 0.48873 40 A23 -0.00724 -0.02115 0.00009 0.51894 41 A24 -0.03475 0.08078 0.00003 0.55965 42 A25 -0.03307 0.01772 -0.00011 0.66242 43 A26 -0.04204 0.00188 0.000001000.00000 44 A27 0.09614 -0.09294 0.000001000.00000 45 A28 0.13051 -0.07482 0.000001000.00000 46 A29 -0.03257 0.00097 0.000001000.00000 47 A30 -0.01853 0.08267 0.000001000.00000 48 A31 -0.02589 -0.01658 0.000001000.00000 49 A32 -0.10960 0.05814 0.000001000.00000 50 D1 0.02216 0.08125 0.000001000.00000 51 D2 0.08337 0.06097 0.000001000.00000 52 D3 0.20340 -0.12958 0.000001000.00000 53 D4 0.26460 -0.14985 0.000001000.00000 54 D5 0.09885 0.01184 0.000001000.00000 55 D6 0.16006 -0.00844 0.000001000.00000 56 D7 -0.01692 0.07001 0.000001000.00000 57 D8 -0.02170 0.04641 0.000001000.00000 58 D9 -0.03886 0.02275 0.000001000.00000 59 D10 -0.02566 0.04207 0.000001000.00000 60 D11 -0.03043 0.01846 0.000001000.00000 61 D12 -0.04759 -0.00519 0.000001000.00000 62 D13 -0.04390 0.04225 0.000001000.00000 63 D14 -0.04868 0.01865 0.000001000.00000 64 D15 -0.06583 -0.00501 0.000001000.00000 65 D16 -0.14485 -0.00853 0.000001000.00000 66 D17 -0.08780 -0.03607 0.000001000.00000 67 D18 -0.08157 -0.03385 0.000001000.00000 68 D19 -0.02452 -0.06138 0.000001000.00000 69 D20 -0.09907 0.01486 0.000001000.00000 70 D21 -0.28968 0.19917 0.000001000.00000 71 D22 -0.03760 0.06016 0.000001000.00000 72 D23 -0.04459 -0.00846 0.000001000.00000 73 D24 -0.23520 0.17585 0.000001000.00000 74 D25 0.01688 0.03683 0.000001000.00000 75 D26 0.23191 -0.13496 0.000001000.00000 76 D27 0.04745 0.04896 0.000001000.00000 77 D28 0.03899 0.02495 0.000001000.00000 78 D29 0.03523 -0.01435 0.000001000.00000 79 D30 0.01264 -0.03322 0.000001000.00000 80 D31 0.03972 -0.00188 0.000001000.00000 81 D32 0.03596 -0.04118 0.000001000.00000 82 D33 0.01336 -0.06006 0.000001000.00000 83 D34 0.00527 0.00310 0.000001000.00000 84 D35 0.00151 -0.03620 0.000001000.00000 85 D36 -0.02109 -0.05508 0.000001000.00000 86 D37 0.07808 -0.11169 0.000001000.00000 87 D38 0.00352 -0.01389 0.000001000.00000 88 D39 -0.07274 0.10151 0.000001000.00000 89 D40 0.13026 -0.06553 0.000001000.00000 90 D41 -0.15347 0.06461 0.000001000.00000 91 D42 -0.22973 0.18002 0.000001000.00000 92 D43 -0.02673 0.01298 0.000001000.00000 93 D44 0.04034 -0.12801 0.000001000.00000 94 D45 -0.03592 -0.01261 0.000001000.00000 95 D46 0.16708 -0.17965 0.000001000.00000 96 D47 -0.05043 0.01794 0.000001000.00000 97 D48 0.14525 -0.14443 0.000001000.00000 RFO step: Lambda0=1.267303013D-07 Lambda=-1.01879792D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116339 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07653 0.00002 0.00000 0.00002 0.00002 2.07655 R2 2.08009 0.00002 0.00000 0.00003 0.00003 2.08012 R3 2.61136 -0.00010 0.00000 -0.00012 -0.00012 2.61124 R4 4.00520 0.00011 0.00000 -0.00028 -0.00028 4.00491 R5 2.08216 0.00001 0.00000 0.00001 0.00001 2.08217 R6 2.64099 0.00001 0.00000 0.00006 0.00006 2.64105 R7 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R8 2.61125 -0.00006 0.00000 0.00018 0.00018 2.61143 R9 2.07650 0.00000 0.00000 0.00005 0.00005 2.07655 R10 2.08010 0.00002 0.00000 0.00006 0.00006 2.08017 R11 4.00570 0.00009 0.00000 0.00010 0.00010 4.00581 R12 4.38254 -0.00003 0.00000 -0.00266 -0.00266 4.37989 R13 2.07899 0.00001 0.00000 0.00007 0.00007 2.07906 R14 2.07799 0.00001 0.00000 0.00003 0.00003 2.07802 R15 2.61351 -0.00022 0.00000 -0.00054 -0.00054 2.61297 R16 2.07809 0.00001 0.00000 -0.00003 -0.00003 2.07805 R17 2.07901 -0.00002 0.00000 0.00004 0.00004 2.07905 A1 2.00241 0.00002 0.00000 0.00023 0.00023 2.00264 A2 2.09470 -0.00002 0.00000 0.00005 0.00005 2.09475 A3 1.77376 0.00001 0.00000 -0.00011 -0.00011 1.77365 A4 2.11640 -0.00001 0.00000 -0.00031 -0.00031 2.11609 A5 1.55081 -0.00002 0.00000 0.00042 0.00042 1.55123 A6 1.73335 0.00004 0.00000 -0.00022 -0.00022 1.73313 A7 2.08810 0.00002 0.00000 0.00042 0.00042 2.08852 A8 2.11511 -0.00003 0.00000 -0.00034 -0.00034 2.11477 A9 2.06633 0.00001 0.00000 0.00006 0.00006 2.06639 A10 2.06638 0.00001 0.00000 -0.00004 -0.00004 2.06633 A11 2.11504 -0.00003 0.00000 -0.00011 -0.00011 2.11492 A12 2.08826 0.00002 0.00000 0.00005 0.00005 2.08830 A13 2.09520 -0.00003 0.00000 -0.00058 -0.00058 2.09462 A14 2.11564 0.00002 0.00000 0.00032 0.00032 2.11596 A15 1.73206 0.00006 0.00000 0.00081 0.00081 1.73286 A16 2.00263 0.00001 0.00000 0.00009 0.00009 2.00272 A17 1.77409 -0.00001 0.00000 -0.00004 -0.00004 1.77405 A18 1.55191 -0.00004 0.00000 -0.00031 -0.00032 1.55159 A19 1.39983 0.00004 0.00000 0.00130 0.00130 1.40113 A20 1.57444 -0.00001 0.00000 -0.00073 -0.00073 1.57371 A21 1.58500 0.00000 0.00000 0.00066 0.00066 1.58566 A22 1.91843 0.00002 0.00000 -0.00005 -0.00005 1.91838 A23 2.01213 0.00000 0.00000 -0.00018 -0.00018 2.01195 A24 2.09463 -0.00001 0.00000 0.00014 0.00014 2.09476 A25 2.09431 0.00000 0.00000 0.00008 0.00008 2.09439 A26 1.91914 -0.00003 0.00000 -0.00004 -0.00004 1.91909 A27 1.58478 0.00002 0.00000 -0.00012 -0.00011 1.58467 A28 1.57462 -0.00001 0.00000 0.00007 0.00007 1.57469 A29 2.09364 0.00003 0.00000 0.00099 0.00099 2.09463 A30 2.09515 -0.00002 0.00000 -0.00064 -0.00064 2.09451 A31 2.01198 0.00000 0.00000 -0.00035 -0.00035 2.01163 A32 1.37914 0.00002 0.00000 0.00095 0.00094 1.38008 D1 0.01131 -0.00001 0.00000 0.00008 0.00008 0.01139 D2 -2.95069 -0.00002 0.00000 -0.00084 -0.00084 -2.95153 D3 -2.71734 0.00002 0.00000 0.00011 0.00011 -2.71723 D4 0.60384 0.00001 0.00000 -0.00080 -0.00080 0.60304 D5 1.91911 0.00002 0.00000 -0.00018 -0.00018 1.91893 D6 -1.04290 0.00000 0.00000 -0.00110 -0.00110 -1.04400 D7 -1.09060 -0.00001 0.00000 0.00192 0.00193 -1.08868 D8 0.92164 -0.00001 0.00000 0.00174 0.00174 0.92338 D9 3.05923 -0.00001 0.00000 0.00210 0.00210 3.06134 D10 0.91703 0.00000 0.00000 0.00224 0.00224 0.91928 D11 2.92927 0.00000 0.00000 0.00206 0.00206 2.93133 D12 -1.21632 0.00001 0.00000 0.00242 0.00242 -1.21389 D13 3.03784 -0.00001 0.00000 0.00198 0.00199 3.03983 D14 -1.23311 -0.00001 0.00000 0.00180 0.00180 -1.23131 D15 0.90449 0.00000 0.00000 0.00216 0.00216 0.90666 D16 2.96310 0.00002 0.00000 0.00052 0.00052 2.96361 D17 -0.00192 0.00004 0.00000 0.00122 0.00122 -0.00069 D18 -0.00109 0.00001 0.00000 -0.00042 -0.00042 -0.00151 D19 -2.96610 0.00003 0.00000 0.00028 0.00028 -2.96582 D20 2.95268 -0.00001 0.00000 -0.00093 -0.00093 2.95174 D21 -0.60192 -0.00002 0.00000 -0.00139 -0.00139 -0.60332 D22 1.04516 -0.00003 0.00000 -0.00120 -0.00120 1.04395 D23 -0.01016 0.00001 0.00000 -0.00021 -0.00021 -0.01036 D24 2.71843 -0.00001 0.00000 -0.00067 -0.00067 2.71776 D25 -1.91768 -0.00001 0.00000 -0.00048 -0.00048 -1.91815 D26 2.14121 0.00004 0.00000 0.00002 0.00002 2.14123 D27 -1.39293 0.00001 0.00000 -0.00057 -0.00057 -1.39351 D28 -0.90633 -0.00002 0.00000 0.00193 0.00193 -0.90440 D29 1.23061 0.00002 0.00000 0.00295 0.00295 1.23356 D30 -3.04049 0.00002 0.00000 0.00260 0.00260 -3.03789 D31 -3.06126 0.00000 0.00000 0.00228 0.00228 -3.05898 D32 -0.92432 0.00003 0.00000 0.00331 0.00331 -0.92102 D33 1.08776 0.00003 0.00000 0.00296 0.00296 1.09072 D34 1.21380 0.00000 0.00000 0.00226 0.00226 1.21606 D35 -2.93244 0.00003 0.00000 0.00328 0.00328 -2.92916 D36 -0.92036 0.00003 0.00000 0.00293 0.00293 -0.91743 D37 -0.85076 0.00001 0.00000 0.00229 0.00230 -0.84846 D38 0.00084 0.00002 0.00000 -0.00212 -0.00212 -0.00128 D39 -1.79841 -0.00001 0.00000 -0.00245 -0.00245 -1.80086 D40 1.78804 -0.00002 0.00000 -0.00238 -0.00238 1.78566 D41 -1.78541 0.00002 0.00000 -0.00123 -0.00123 -1.78664 D42 2.69853 0.00000 0.00000 -0.00156 -0.00156 2.69697 D43 0.00180 -0.00002 0.00000 -0.00149 -0.00149 0.00030 D44 1.80022 0.00003 0.00000 -0.00128 -0.00128 1.79894 D45 0.00097 0.00000 0.00000 -0.00161 -0.00161 -0.00064 D46 -2.69576 -0.00001 0.00000 -0.00154 -0.00154 -2.69730 D47 -1.58365 0.00004 0.00000 -0.00058 -0.00058 -1.58422 D48 1.98295 0.00002 0.00000 -0.00084 -0.00084 1.98210 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004328 0.001800 NO RMS Displacement 0.001163 0.001200 YES Predicted change in Energy=-4.460385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869074 -0.314403 0.677350 2 1 0 -2.951303 -0.221256 0.511205 3 1 0 -1.523303 -1.335495 0.899758 4 6 0 -1.129852 0.790591 1.054086 5 1 0 -1.632976 1.760391 1.196890 6 6 0 0.267406 0.760368 1.054023 7 1 0 0.811953 1.707750 1.195334 8 6 0 0.958354 -0.375801 0.678004 9 1 0 2.043613 -0.329399 0.511994 10 1 0 0.568917 -1.380854 0.901426 11 6 0 -1.151565 -0.547515 -1.303133 12 1 0 -1.723246 -1.482122 -1.403667 13 1 0 -1.680822 0.362971 -1.619533 14 6 0 0.230805 -0.578772 -1.302641 15 1 0 0.801130 0.306542 -1.619184 16 1 0 0.759488 -1.538361 -1.403085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098863 0.000000 3 H 1.100751 1.852481 0.000000 4 C 1.381807 2.153193 2.167686 0.000000 5 H 2.151845 2.476908 3.112046 1.101835 0.000000 6 C 2.421066 3.408566 2.760992 1.397584 2.152187 7 H 3.397840 4.283829 3.847353 2.152147 2.445496 8 C 2.828094 3.916264 2.669982 2.421262 3.398169 9 H 3.916209 4.996087 3.726323 3.408683 4.284112 10 H 2.670455 3.726780 2.092712 2.761212 3.847474 11 C 2.119309 2.576300 2.368930 2.710623 3.436321 12 H 2.390703 2.600892 2.316730 3.399689 4.157515 13 H 2.402071 2.548625 3.042438 2.763090 3.144409 14 C 2.898231 3.680172 2.915490 3.046424 3.897822 15 H 3.576259 4.347169 3.800571 3.333071 3.996101 16 H 3.568699 4.378269 3.248903 3.877023 4.833789 6 7 8 9 10 6 C 0.000000 7 H 1.101832 0.000000 8 C 1.381911 2.151801 0.000000 9 H 2.153207 2.476675 1.098864 0.000000 10 H 2.167724 3.112061 1.100777 1.852551 0.000000 11 C 3.046345 3.896660 2.899336 3.681226 2.917978 12 H 3.877073 4.832941 3.570473 4.380383 3.252341 13 H 3.331879 3.993224 3.576271 4.346746 3.802301 14 C 2.710811 3.435956 2.119783 2.577083 2.369719 15 H 2.763486 3.144044 2.401539 2.547568 3.042155 16 H 3.400540 4.158337 2.392075 2.603477 2.317735 11 12 13 14 15 11 C 0.000000 12 H 1.100189 0.000000 13 H 1.099639 1.858162 0.000000 14 C 1.382724 2.155125 2.154442 0.000000 15 H 2.154604 3.101329 2.482594 1.099659 0.000000 16 H 2.154968 2.483371 3.101133 1.100184 1.857983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381319 1.414391 0.513075 2 1 0 0.267596 2.498238 0.372210 3 1 0 0.087603 1.045753 1.507806 4 6 0 1.253443 0.701029 -0.286866 5 1 0 1.840347 1.226299 -1.057369 6 6 0 1.255796 -0.696553 -0.287402 7 1 0 1.843316 -1.219195 -1.059218 8 6 0 0.386650 -1.413698 0.512578 9 1 0 0.276846 -2.497840 0.370872 10 1 0 0.092621 -1.046953 1.507945 11 6 0 -1.456938 0.689118 -0.252602 12 1 0 -2.002910 1.239232 0.528235 13 1 0 -1.301142 1.238550 -1.192313 14 6 0 -1.454778 -0.693604 -0.251677 15 1 0 -1.297882 -1.244041 -1.190641 16 1 0 -1.999346 -1.244136 0.529839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761259 3.8588570 2.4549177 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2039213016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000006 0.000199 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654996804 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040382 0.000062391 0.000087802 2 1 -0.000009246 0.000020026 0.000017482 3 1 -0.000017768 -0.000018485 -0.000007316 4 6 -0.000007964 -0.000035444 0.000045178 5 1 -0.000002756 -0.000009870 -0.000025872 6 6 0.000094061 -0.000120678 -0.000043466 7 1 0.000003322 -0.000010029 0.000025645 8 6 -0.000072916 0.000141932 0.000128945 9 1 -0.000005248 0.000009582 -0.000012550 10 1 0.000022987 0.000003648 -0.000048862 11 6 -0.000038021 0.000007710 -0.000069136 12 1 0.000015215 -0.000020878 0.000001893 13 1 -0.000020409 0.000000260 -0.000011459 14 6 0.000090900 -0.000014134 -0.000150457 15 1 -0.000011321 0.000006882 -0.000007862 16 1 -0.000000454 -0.000022913 0.000070032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150457 RMS 0.000052936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136264 RMS 0.000026290 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07388 0.00093 0.01055 0.01248 0.01580 Eigenvalues --- 0.01859 0.01909 0.02137 0.02650 0.02846 Eigenvalues --- 0.03223 0.03634 0.03943 0.04168 0.04523 Eigenvalues --- 0.04705 0.04828 0.05195 0.05290 0.05960 Eigenvalues --- 0.07107 0.07420 0.09090 0.10303 0.12132 Eigenvalues --- 0.12825 0.14256 0.16795 0.30247 0.35598 Eigenvalues --- 0.37040 0.37152 0.37205 0.37821 0.38239 Eigenvalues --- 0.38596 0.39844 0.40245 0.48809 0.52035 Eigenvalues --- 0.55975 0.662201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D21 D46 D24 1 0.53147 0.47887 0.19764 -0.19396 0.17614 D42 D48 D4 D26 D44 1 0.17371 -0.15638 -0.15447 -0.14257 -0.13795 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00067 -0.00579 0.00010 -0.07388 2 R2 0.00061 -0.00898 0.00001 0.00093 3 R3 0.04779 -0.11066 0.00002 0.01055 4 R4 -0.20167 0.53147 0.00001 0.01248 5 R5 -0.00424 0.00262 -0.00001 0.01580 6 R6 -0.03627 0.07361 0.00000 0.01859 7 R7 -0.00424 0.00555 -0.00005 0.01909 8 R8 0.04733 -0.12815 0.00002 0.02137 9 R9 -0.00067 -0.01026 -0.00001 0.02650 10 R10 0.00243 -0.01011 -0.00003 0.02846 11 R11 -0.14140 0.47887 0.00000 0.03223 12 R12 0.41597 0.13553 0.00001 0.03634 13 R13 -0.00025 -0.01172 -0.00001 0.03943 14 R14 -0.00063 -0.00408 0.00001 0.04168 15 R15 0.04581 -0.12577 -0.00002 0.04523 16 R16 -0.00063 -0.00911 -0.00002 0.04705 17 R17 0.00208 -0.02062 -0.00001 0.04828 18 A1 -0.00764 -0.00513 0.00000 0.05195 19 A2 -0.02404 0.06079 0.00000 0.05290 20 A3 -0.02373 -0.04037 -0.00004 0.05960 21 A4 -0.03183 0.01877 -0.00004 0.07107 22 A5 0.00444 -0.08432 -0.00004 0.07420 23 A6 0.17096 -0.06738 -0.00005 0.09090 24 A7 -0.00352 0.01188 0.00007 0.10303 25 A8 -0.03164 0.03543 -0.00001 0.12132 26 A9 0.02547 -0.04308 0.00000 0.12825 27 A10 0.02819 -0.05252 -0.00001 0.14256 28 A11 -0.03183 0.06306 0.00008 0.16795 29 A12 -0.00520 -0.00641 0.00001 0.30247 30 A13 -0.00942 0.05056 0.00000 0.35598 31 A14 -0.07048 0.00127 -0.00001 0.37040 32 A15 0.14576 -0.06400 0.00000 0.37152 33 A16 0.01130 0.01414 0.00001 0.37205 34 A17 -0.12800 -0.01610 -0.00002 0.37821 35 A18 0.14862 -0.08988 -0.00001 0.38239 36 A19 -0.12854 0.07753 0.00001 0.38596 37 A20 0.12410 -0.09399 0.00000 0.39844 38 A21 0.02834 -0.08114 0.00002 0.40245 39 A22 0.02680 -0.01529 0.00000 0.48809 40 A23 -0.00733 -0.02008 -0.00016 0.52035 41 A24 -0.03467 0.07998 -0.00005 0.55975 42 A25 -0.03307 0.01731 -0.00001 0.66220 43 A26 -0.04211 0.00235 0.000001000.00000 44 A27 0.09618 -0.09766 0.000001000.00000 45 A28 0.13063 -0.07808 0.000001000.00000 46 A29 -0.03224 0.00498 0.000001000.00000 47 A30 -0.01877 0.08148 0.000001000.00000 48 A31 -0.02601 -0.01630 0.000001000.00000 49 A32 -0.10942 0.06886 0.000001000.00000 50 D1 0.02216 0.07823 0.000001000.00000 51 D2 0.08308 0.05492 0.000001000.00000 52 D3 0.20348 -0.13117 0.000001000.00000 53 D4 0.26441 -0.15447 0.000001000.00000 54 D5 0.09876 0.00692 0.000001000.00000 55 D6 0.15969 -0.01638 0.000001000.00000 56 D7 -0.01624 0.08405 0.000001000.00000 57 D8 -0.02107 0.06146 0.000001000.00000 58 D9 -0.03809 0.04095 0.000001000.00000 59 D10 -0.02487 0.05742 0.000001000.00000 60 D11 -0.02969 0.03484 0.000001000.00000 61 D12 -0.04671 0.01432 0.000001000.00000 62 D13 -0.04319 0.05610 0.000001000.00000 63 D14 -0.04802 0.03351 0.000001000.00000 64 D15 -0.06504 0.01299 0.000001000.00000 65 D16 -0.14481 -0.00432 0.000001000.00000 66 D17 -0.08746 -0.02998 0.000001000.00000 67 D18 -0.08184 -0.03269 0.000001000.00000 68 D19 -0.02449 -0.05836 0.000001000.00000 69 D20 -0.09945 0.00798 0.000001000.00000 70 D21 -0.29030 0.19764 0.000001000.00000 71 D22 -0.03804 0.05137 0.000001000.00000 72 D23 -0.04468 -0.01352 0.000001000.00000 73 D24 -0.23552 0.17614 0.000001000.00000 74 D25 0.01674 0.02987 0.000001000.00000 75 D26 0.23208 -0.14257 0.000001000.00000 76 D27 0.04726 0.04611 0.000001000.00000 77 D28 0.03967 0.04471 0.000001000.00000 78 D29 0.03628 0.00782 0.000001000.00000 79 D30 0.01355 -0.01088 0.000001000.00000 80 D31 0.04054 0.01848 0.000001000.00000 81 D32 0.03715 -0.01841 0.000001000.00000 82 D33 0.01442 -0.03710 0.000001000.00000 83 D34 0.00611 0.02485 0.000001000.00000 84 D35 0.00272 -0.01203 0.000001000.00000 85 D36 -0.02001 -0.03073 0.000001000.00000 86 D37 0.07883 -0.09547 0.000001000.00000 87 D38 0.00280 -0.03404 0.000001000.00000 88 D39 -0.07362 0.08503 0.000001000.00000 89 D40 0.12950 -0.09004 0.000001000.00000 90 D41 -0.15397 0.05464 0.000001000.00000 91 D42 -0.23039 0.17371 0.000001000.00000 92 D43 -0.02727 -0.00136 0.000001000.00000 93 D44 0.03994 -0.13795 0.000001000.00000 94 D45 -0.03649 -0.01888 0.000001000.00000 95 D46 0.16663 -0.19396 0.000001000.00000 96 D47 -0.05052 0.01445 0.000001000.00000 97 D48 0.14502 -0.15638 0.000001000.00000 RFO step: Lambda0=1.468769529D-07 Lambda=-6.61659928D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124248 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07655 0.00001 0.00000 0.00002 0.00002 2.07657 R2 2.08012 0.00001 0.00000 0.00003 0.00003 2.08015 R3 2.61124 -0.00003 0.00000 0.00014 0.00014 2.61137 R4 4.00491 0.00012 0.00000 -0.00109 -0.00109 4.00383 R5 2.08217 -0.00001 0.00000 -0.00001 -0.00001 2.08216 R6 2.64105 0.00003 0.00000 -0.00023 -0.00023 2.64082 R7 2.08216 0.00000 0.00000 0.00003 0.00003 2.08219 R8 2.61143 -0.00014 0.00000 -0.00022 -0.00022 2.61122 R9 2.07655 0.00000 0.00000 0.00003 0.00003 2.07658 R10 2.08017 -0.00002 0.00000 -0.00006 -0.00006 2.08011 R11 4.00581 0.00008 0.00000 0.00007 0.00007 4.00588 R12 4.37989 -0.00001 0.00000 -0.00473 -0.00473 4.37515 R13 2.07906 0.00001 0.00000 0.00004 0.00004 2.07909 R14 2.07802 0.00001 0.00000 -0.00001 -0.00001 2.07801 R15 2.61297 0.00009 0.00000 0.00060 0.00060 2.61357 R16 2.07805 0.00000 0.00000 -0.00004 -0.00004 2.07802 R17 2.07905 0.00001 0.00000 0.00002 0.00002 2.07907 A1 2.00264 0.00000 0.00000 -0.00010 -0.00011 2.00254 A2 2.09475 0.00001 0.00000 -0.00028 -0.00028 2.09447 A3 1.77365 0.00001 0.00000 0.00028 0.00028 1.77392 A4 2.11609 -0.00001 0.00000 0.00012 0.00012 2.11621 A5 1.55123 -0.00001 0.00000 0.00038 0.00038 1.55161 A6 1.73313 0.00001 0.00000 0.00006 0.00006 1.73319 A7 2.08852 -0.00002 0.00000 -0.00048 -0.00048 2.08804 A8 2.11477 0.00001 0.00000 0.00037 0.00037 2.11514 A9 2.06639 0.00000 0.00000 -0.00002 -0.00002 2.06637 A10 2.06633 -0.00001 0.00000 -0.00005 -0.00005 2.06628 A11 2.11492 0.00002 0.00000 0.00036 0.00036 2.11528 A12 2.08830 -0.00001 0.00000 -0.00020 -0.00020 2.08811 A13 2.09462 -0.00001 0.00000 -0.00012 -0.00012 2.09450 A14 2.11596 0.00001 0.00000 0.00025 0.00025 2.11621 A15 1.73286 0.00004 0.00000 0.00078 0.00078 1.73364 A16 2.00272 0.00000 0.00000 -0.00010 -0.00010 2.00263 A17 1.77405 -0.00001 0.00000 -0.00007 -0.00007 1.77397 A18 1.55159 -0.00003 0.00000 -0.00082 -0.00082 1.55077 A19 1.40113 0.00004 0.00000 0.00185 0.00185 1.40299 A20 1.57371 0.00000 0.00000 -0.00036 -0.00036 1.57335 A21 1.58566 0.00002 0.00000 0.00098 0.00098 1.58664 A22 1.91838 -0.00001 0.00000 0.00035 0.00034 1.91872 A23 2.01195 0.00000 0.00000 0.00011 0.00011 2.01206 A24 2.09476 0.00001 0.00000 -0.00046 -0.00046 2.09430 A25 2.09439 -0.00001 0.00000 -0.00004 -0.00004 2.09435 A26 1.91909 -0.00002 0.00000 -0.00005 -0.00005 1.91904 A27 1.58467 0.00002 0.00000 0.00003 0.00003 1.58469 A28 1.57469 -0.00001 0.00000 -0.00034 -0.00034 1.57435 A29 2.09463 -0.00002 0.00000 -0.00027 -0.00027 2.09436 A30 2.09451 0.00001 0.00000 -0.00009 -0.00009 2.09442 A31 2.01163 0.00001 0.00000 0.00056 0.00056 2.01219 A32 1.38008 0.00001 0.00000 0.00136 0.00135 1.38144 D1 0.01139 -0.00002 0.00000 -0.00065 -0.00065 0.01074 D2 -2.95153 -0.00001 0.00000 0.00024 0.00024 -2.95129 D3 -2.71723 0.00000 0.00000 0.00013 0.00013 -2.71710 D4 0.60304 0.00000 0.00000 0.00103 0.00103 0.60406 D5 1.91893 0.00001 0.00000 -0.00038 -0.00038 1.91854 D6 -1.04400 0.00001 0.00000 0.00051 0.00051 -1.04348 D7 -1.08868 -0.00002 0.00000 0.00062 0.00062 -1.08806 D8 0.92338 -0.00001 0.00000 0.00073 0.00073 0.92411 D9 3.06134 -0.00002 0.00000 0.00120 0.00120 3.06254 D10 0.91928 -0.00002 0.00000 0.00062 0.00062 0.91990 D11 2.93133 -0.00002 0.00000 0.00073 0.00073 2.93206 D12 -1.21389 -0.00002 0.00000 0.00120 0.00120 -1.21270 D13 3.03983 -0.00003 0.00000 0.00081 0.00081 3.04063 D14 -1.23131 -0.00003 0.00000 0.00092 0.00092 -1.23039 D15 0.90666 -0.00003 0.00000 0.00139 0.00139 0.90804 D16 2.96361 0.00001 0.00000 0.00032 0.00032 2.96393 D17 -0.00069 0.00001 0.00000 -0.00037 -0.00037 -0.00107 D18 -0.00151 0.00002 0.00000 0.00125 0.00125 -0.00026 D19 -2.96582 0.00001 0.00000 0.00056 0.00056 -2.96526 D20 2.95174 0.00001 0.00000 -0.00055 -0.00055 2.95120 D21 -0.60332 0.00000 0.00000 -0.00050 -0.00050 -0.60381 D22 1.04395 0.00000 0.00000 -0.00094 -0.00094 1.04302 D23 -0.01036 0.00000 0.00000 -0.00126 -0.00126 -0.01163 D24 2.71776 -0.00001 0.00000 -0.00121 -0.00121 2.71655 D25 -1.91815 -0.00001 0.00000 -0.00165 -0.00165 -1.91980 D26 2.14123 0.00003 0.00000 -0.00029 -0.00029 2.14094 D27 -1.39351 0.00002 0.00000 -0.00025 -0.00025 -1.39376 D28 -0.90440 0.00002 0.00000 0.00289 0.00289 -0.90151 D29 1.23356 0.00000 0.00000 0.00259 0.00259 1.23615 D30 -3.03789 0.00001 0.00000 0.00314 0.00314 -3.03474 D31 -3.05898 0.00001 0.00000 0.00277 0.00277 -3.05621 D32 -0.92102 0.00000 0.00000 0.00247 0.00247 -0.91855 D33 1.09072 0.00001 0.00000 0.00302 0.00302 1.09374 D34 1.21606 0.00002 0.00000 0.00305 0.00305 1.21911 D35 -2.92916 0.00001 0.00000 0.00275 0.00275 -2.92641 D36 -0.91743 0.00002 0.00000 0.00331 0.00331 -0.91412 D37 -0.84846 0.00000 0.00000 0.00230 0.00230 -0.84616 D38 -0.00128 -0.00001 0.00000 -0.00259 -0.00259 -0.00387 D39 -1.80086 0.00000 0.00000 -0.00245 -0.00245 -1.80331 D40 1.78566 -0.00003 0.00000 -0.00309 -0.00309 1.78257 D41 -1.78664 0.00000 0.00000 -0.00214 -0.00214 -1.78878 D42 2.69697 0.00000 0.00000 -0.00200 -0.00200 2.69497 D43 0.00030 -0.00002 0.00000 -0.00264 -0.00264 -0.00234 D44 1.79894 0.00000 0.00000 -0.00114 -0.00114 1.79780 D45 -0.00064 0.00000 0.00000 -0.00100 -0.00100 -0.00164 D46 -2.69730 -0.00002 0.00000 -0.00164 -0.00164 -2.69894 D47 -1.58422 0.00002 0.00000 -0.00043 -0.00043 -1.58466 D48 1.98210 0.00000 0.00000 -0.00085 -0.00085 1.98125 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004142 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-2.573143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869235 -0.314755 0.677042 2 1 0 -2.951480 -0.221233 0.511129 3 1 0 -1.523853 -1.336043 0.899234 4 6 0 -1.129994 0.790045 1.054573 5 1 0 -1.633518 1.759625 1.197429 6 6 0 0.267156 0.760476 1.054255 7 1 0 0.811240 1.707983 1.196629 8 6 0 0.958943 -0.374848 0.677646 9 1 0 2.044089 -0.327237 0.511124 10 1 0 0.570786 -1.380410 0.900856 11 6 0 -1.151746 -0.546693 -1.302969 12 1 0 -1.724301 -1.480731 -1.404034 13 1 0 -1.679743 0.364413 -1.619667 14 6 0 0.230897 -0.579865 -1.302643 15 1 0 0.802126 0.304350 -1.620554 16 1 0 0.758159 -1.540442 -1.401225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098876 0.000000 3 H 1.100767 1.852443 0.000000 4 C 1.381879 2.153097 2.167834 0.000000 5 H 2.151608 2.476253 3.111929 1.101830 0.000000 6 C 2.421277 3.408572 2.761727 1.397463 2.152060 7 H 3.397997 4.283672 3.848012 2.152017 2.445303 8 C 2.828817 3.916981 2.671568 2.421303 3.398088 9 H 3.916860 4.996694 3.728073 3.408586 4.283783 10 H 2.671969 3.728530 2.095109 2.761730 3.847951 11 C 2.118733 2.576029 2.368804 2.710230 3.435578 12 H 2.389850 2.600030 2.316496 3.399173 4.156412 13 H 2.402509 2.549626 3.043142 2.763141 3.144008 14 C 2.898274 3.680477 2.915341 3.047154 3.898669 15 H 3.577486 4.348548 3.801368 3.335460 3.998902 16 H 3.567170 4.377081 3.246763 3.876498 4.833587 6 7 8 9 10 6 C 0.000000 7 H 1.101847 0.000000 8 C 1.381797 2.151591 0.000000 9 H 2.153044 2.476278 1.098880 0.000000 10 H 2.167744 3.111827 1.100747 1.852481 0.000000 11 C 3.046060 3.896776 2.899548 3.681366 2.918740 12 H 3.877125 4.833251 3.571578 4.381683 3.254229 13 H 3.331237 3.992706 3.575867 4.345754 3.802936 14 C 2.711604 3.437645 2.119818 2.577060 2.368925 15 H 2.765655 3.147505 2.401588 2.546650 3.041290 16 H 3.400690 4.159799 2.391784 2.604336 2.315232 11 12 13 14 15 11 C 0.000000 12 H 1.100209 0.000000 13 H 1.099633 1.858236 0.000000 14 C 1.383040 2.155142 2.154695 0.000000 15 H 2.154704 3.101005 2.482596 1.099639 0.000000 16 H 2.155209 2.483179 3.101541 1.100197 1.858305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381045 1.414526 0.513116 2 1 0 0.267866 2.498403 0.371944 3 1 0 0.086949 1.046395 1.507940 4 6 0 1.253701 0.700952 -0.286179 5 1 0 1.840645 1.226470 -1.056476 6 6 0 1.255946 -0.696509 -0.287296 7 1 0 1.844407 -1.218829 -1.058633 8 6 0 0.386567 -1.414285 0.511667 9 1 0 0.276748 -2.498283 0.368742 10 1 0 0.092135 -1.048708 1.507311 11 6 0 -1.456306 0.689499 -0.253373 12 1 0 -2.002432 1.240640 0.526659 13 1 0 -1.300341 1.237587 -1.193835 14 6 0 -1.455411 -0.693539 -0.250746 15 1 0 -1.300273 -1.245005 -1.189374 16 1 0 -1.998951 -1.242530 0.532584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756269 3.8590626 2.4543272 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2003819775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000032 0.000064 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654940897 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028607 0.000004774 0.000008787 2 1 -0.000010558 0.000013488 0.000006408 3 1 0.000007074 -0.000000995 0.000007209 4 6 -0.000025887 0.000002590 -0.000019601 5 1 0.000002066 0.000012649 0.000012682 6 6 0.000018210 0.000024998 0.000055441 7 1 -0.000001387 0.000007777 -0.000000039 8 6 -0.000017648 -0.000043311 -0.000035728 9 1 -0.000002420 0.000003602 -0.000001263 10 1 -0.000008488 -0.000006299 -0.000000751 11 6 0.000159200 -0.000055481 -0.000013693 12 1 0.000003087 -0.000011593 -0.000005398 13 1 -0.000006240 -0.000005713 -0.000014938 14 6 -0.000140615 0.000055491 0.000008443 15 1 0.000008483 -0.000012267 -0.000003343 16 1 -0.000013484 0.000010291 -0.000004213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159200 RMS 0.000036220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148958 RMS 0.000019387 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07043 0.00105 0.01023 0.01233 0.01550 Eigenvalues --- 0.01688 0.01865 0.02142 0.02652 0.02790 Eigenvalues --- 0.03229 0.03653 0.03952 0.04166 0.04537 Eigenvalues --- 0.04696 0.04839 0.05198 0.05287 0.05957 Eigenvalues --- 0.07085 0.07445 0.08956 0.10252 0.12132 Eigenvalues --- 0.12827 0.14262 0.16701 0.30258 0.35607 Eigenvalues --- 0.37040 0.37152 0.37203 0.37820 0.38244 Eigenvalues --- 0.38594 0.39847 0.40240 0.48799 0.51998 Eigenvalues --- 0.55979 0.662261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D21 D46 D42 1 0.52269 0.48368 0.20809 -0.19844 0.18494 D24 D48 D4 D26 D3 1 0.18065 -0.15756 -0.15155 -0.14802 -0.12801 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00066 -0.00582 0.00001 -0.07043 2 R2 0.00063 -0.00920 -0.00001 0.00105 3 R3 0.04785 -0.10956 0.00001 0.01023 4 R4 -0.20211 0.52269 0.00001 0.01233 5 R5 -0.00424 0.00292 0.00000 0.01550 6 R6 -0.03639 0.07250 0.00001 0.01688 7 R7 -0.00423 0.00568 0.00001 0.01865 8 R8 0.04724 -0.12595 0.00002 0.02142 9 R9 -0.00066 -0.01081 0.00000 0.02652 10 R10 0.00235 -0.01004 -0.00001 0.02790 11 R11 -0.14143 0.48368 -0.00001 0.03229 12 R12 0.41440 0.10714 -0.00001 0.03653 13 R13 -0.00024 -0.01137 0.00001 0.03952 14 R14 -0.00064 -0.00454 -0.00001 0.04166 15 R15 0.04607 -0.12663 0.00003 0.04537 16 R16 -0.00064 -0.01003 -0.00001 0.04696 17 R17 0.00209 -0.02134 0.00000 0.04839 18 A1 -0.00771 -0.00538 -0.00001 0.05198 19 A2 -0.02420 0.06016 0.00001 0.05287 20 A3 -0.02356 -0.03950 0.00000 0.05957 21 A4 -0.03186 0.01796 0.00001 0.07085 22 A5 0.00456 -0.07882 0.00002 0.07445 23 A6 0.17098 -0.06884 -0.00002 0.08956 24 A7 -0.00369 0.01258 0.00001 0.10252 25 A8 -0.03159 0.03554 0.00002 0.12132 26 A9 0.02547 -0.04381 0.00001 0.12827 27 A10 0.02822 -0.05165 -0.00002 0.14262 28 A11 -0.03177 0.06319 0.00008 0.16701 29 A12 -0.00522 -0.00654 -0.00002 0.30258 30 A13 -0.00942 0.05156 0.00000 0.35607 31 A14 -0.07038 0.00265 0.00002 0.37040 32 A15 0.14608 -0.06748 0.00000 0.37152 33 A16 0.01122 0.01598 -0.00001 0.37203 34 A17 -0.12805 -0.01631 0.00001 0.37820 35 A18 0.14829 -0.09685 0.00004 0.38244 36 A19 -0.12797 0.08217 0.00001 0.38594 37 A20 0.12407 -0.10053 0.00003 0.39847 38 A21 0.02874 -0.07998 0.00002 0.40240 39 A22 0.02691 -0.01086 -0.00007 0.48799 40 A23 -0.00739 -0.01666 0.00010 0.51998 41 A24 -0.03489 0.07593 0.00007 0.55979 42 A25 -0.03315 0.01866 -0.00003 0.66226 43 A26 -0.04217 -0.00131 0.000001000.00000 44 A27 0.09621 -0.09627 0.000001000.00000 45 A28 0.13055 -0.08900 0.000001000.00000 46 A29 -0.03233 0.01049 0.000001000.00000 47 A30 -0.01878 0.08251 0.000001000.00000 48 A31 -0.02576 -0.01748 0.000001000.00000 49 A32 -0.10904 0.07728 0.000001000.00000 50 D1 0.02194 0.07607 0.000001000.00000 51 D2 0.08325 0.05253 0.000001000.00000 52 D3 0.20357 -0.12801 0.000001000.00000 53 D4 0.26488 -0.15155 0.000001000.00000 54 D5 0.09866 0.00465 0.000001000.00000 55 D6 0.15998 -0.01890 0.000001000.00000 56 D7 -0.01602 0.07348 0.000001000.00000 57 D8 -0.02079 0.05411 0.000001000.00000 58 D9 -0.03763 0.03658 0.000001000.00000 59 D10 -0.02468 0.04779 0.000001000.00000 60 D11 -0.02945 0.02842 0.000001000.00000 61 D12 -0.04629 0.01089 0.000001000.00000 62 D13 -0.04291 0.04646 0.000001000.00000 63 D14 -0.04768 0.02709 0.000001000.00000 64 D15 -0.06452 0.00956 0.000001000.00000 65 D16 -0.14482 0.00405 0.000001000.00000 66 D17 -0.08766 -0.02737 0.000001000.00000 67 D18 -0.08141 -0.02473 0.000001000.00000 68 D19 -0.02426 -0.05616 0.000001000.00000 69 D20 -0.09970 0.00605 0.000001000.00000 70 D21 -0.29058 0.20809 0.000001000.00000 71 D22 -0.03844 0.05162 0.000001000.00000 72 D23 -0.04512 -0.02140 0.000001000.00000 73 D24 -0.23600 0.18065 0.000001000.00000 74 D25 0.01614 0.02418 0.000001000.00000 75 D26 0.23204 -0.14802 0.000001000.00000 76 D27 0.04721 0.05227 0.000001000.00000 77 D28 0.04073 0.03896 0.000001000.00000 78 D29 0.03722 0.00781 0.000001000.00000 79 D30 0.01470 -0.01221 0.000001000.00000 80 D31 0.04156 0.01300 0.000001000.00000 81 D32 0.03805 -0.01815 0.000001000.00000 82 D33 0.01553 -0.03816 0.000001000.00000 83 D34 0.00724 0.01897 0.000001000.00000 84 D35 0.00373 -0.01218 0.000001000.00000 85 D36 -0.01879 -0.03220 0.000001000.00000 86 D37 0.07958 -0.10247 0.000001000.00000 87 D38 0.00187 -0.02795 0.000001000.00000 88 D39 -0.07450 0.08902 0.000001000.00000 89 D40 0.12840 -0.09966 0.000001000.00000 90 D41 -0.15477 0.06796 0.000001000.00000 91 D42 -0.23114 0.18494 0.000001000.00000 92 D43 -0.02823 -0.00374 0.000001000.00000 93 D44 0.03953 -0.12673 0.000001000.00000 94 D45 -0.03683 -0.00976 0.000001000.00000 95 D46 0.16607 -0.19844 0.000001000.00000 96 D47 -0.05061 0.02797 0.000001000.00000 97 D48 0.14488 -0.15756 0.000001000.00000 RFO step: Lambda0=7.877734576D-10 Lambda=-3.74991696D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132434 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07657 0.00001 0.00000 0.00000 0.00000 2.07657 R2 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08013 R3 2.61137 -0.00001 0.00000 -0.00006 -0.00006 2.61132 R4 4.00383 0.00004 0.00000 0.00069 0.00069 4.00451 R5 2.08216 0.00001 0.00000 0.00001 0.00001 2.08217 R6 2.64082 -0.00001 0.00000 0.00007 0.00007 2.64089 R7 2.08219 0.00001 0.00000 -0.00002 -0.00002 2.08217 R8 2.61122 0.00003 0.00000 0.00007 0.00007 2.61129 R9 2.07658 0.00000 0.00000 -0.00003 -0.00003 2.07656 R10 2.08011 0.00001 0.00000 0.00003 0.00003 2.08014 R11 4.00588 0.00001 0.00000 -0.00021 -0.00021 4.00567 R12 4.37515 -0.00001 0.00000 0.00220 0.00220 4.37735 R13 2.07909 0.00001 0.00000 -0.00001 -0.00001 2.07908 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 2.61357 -0.00015 0.00000 -0.00019 -0.00019 2.61338 R16 2.07802 0.00000 0.00000 0.00001 0.00001 2.07802 R17 2.07907 -0.00002 0.00000 -0.00001 -0.00001 2.07906 A1 2.00254 0.00001 0.00000 0.00000 0.00000 2.00254 A2 2.09447 -0.00001 0.00000 0.00003 0.00003 2.09450 A3 1.77392 0.00000 0.00000 -0.00004 -0.00004 1.77389 A4 2.11621 0.00000 0.00000 0.00001 0.00001 2.11622 A5 1.55161 -0.00001 0.00000 -0.00027 -0.00027 1.55134 A6 1.73319 0.00003 0.00000 0.00016 0.00016 1.73335 A7 2.08804 0.00003 0.00000 0.00012 0.00012 2.08816 A8 2.11514 -0.00003 0.00000 -0.00004 -0.00004 2.11510 A9 2.06637 0.00000 0.00000 -0.00003 -0.00003 2.06634 A10 2.06628 0.00001 0.00000 0.00005 0.00005 2.06633 A11 2.11528 -0.00003 0.00000 -0.00016 -0.00016 2.11512 A12 2.08811 0.00002 0.00000 0.00009 0.00009 2.08820 A13 2.09450 -0.00001 0.00000 0.00013 0.00013 2.09463 A14 2.11621 0.00001 0.00000 -0.00013 -0.00013 2.11607 A15 1.73364 0.00002 0.00000 -0.00049 -0.00049 1.73316 A16 2.00263 0.00001 0.00000 0.00007 0.00007 2.00269 A17 1.77397 0.00000 0.00000 0.00000 0.00000 1.77397 A18 1.55077 -0.00001 0.00000 0.00036 0.00036 1.55112 A19 1.40299 0.00000 0.00000 -0.00137 -0.00137 1.40162 A20 1.57335 0.00002 0.00000 0.00030 0.00030 1.57364 A21 1.58664 0.00000 0.00000 -0.00080 -0.00080 1.58584 A22 1.91872 0.00000 0.00000 0.00013 0.00012 1.91885 A23 2.01206 0.00000 0.00000 0.00001 0.00001 2.01207 A24 2.09430 -0.00001 0.00000 0.00007 0.00007 2.09436 A25 2.09435 0.00001 0.00000 0.00007 0.00007 2.09442 A26 1.91904 0.00001 0.00000 -0.00021 -0.00021 1.91883 A27 1.58469 0.00000 0.00000 0.00049 0.00049 1.58518 A28 1.57435 0.00000 0.00000 -0.00030 -0.00030 1.57405 A29 2.09436 0.00002 0.00000 0.00006 0.00006 2.09442 A30 2.09442 -0.00002 0.00000 0.00013 0.00013 2.09456 A31 2.01219 0.00000 0.00000 -0.00020 -0.00020 2.01199 A32 1.38144 0.00000 0.00000 -0.00073 -0.00073 1.38070 D1 0.01074 -0.00001 0.00000 0.00039 0.00039 0.01113 D2 -2.95129 -0.00001 0.00000 0.00006 0.00006 -2.95123 D3 -2.71710 0.00001 0.00000 0.00025 0.00025 -2.71685 D4 0.60406 0.00001 0.00000 -0.00009 -0.00009 0.60398 D5 1.91854 0.00001 0.00000 0.00047 0.00047 1.91901 D6 -1.04348 0.00001 0.00000 0.00013 0.00013 -1.04335 D7 -1.08806 0.00000 0.00000 -0.00206 -0.00206 -1.09011 D8 0.92411 0.00000 0.00000 -0.00204 -0.00204 0.92206 D9 3.06254 0.00000 0.00000 -0.00228 -0.00228 3.06025 D10 0.91990 0.00000 0.00000 -0.00211 -0.00211 0.91778 D11 2.93206 0.00000 0.00000 -0.00210 -0.00210 2.92996 D12 -1.21270 0.00001 0.00000 -0.00234 -0.00234 -1.21504 D13 3.04063 0.00000 0.00000 -0.00214 -0.00214 3.03850 D14 -1.23039 0.00000 0.00000 -0.00212 -0.00213 -1.23251 D15 0.90804 0.00001 0.00000 -0.00236 -0.00237 0.90568 D16 2.96393 0.00000 0.00000 0.00030 0.00030 2.96423 D17 -0.00107 0.00001 0.00000 0.00040 0.00040 -0.00067 D18 -0.00026 0.00000 0.00000 -0.00005 -0.00005 -0.00031 D19 -2.96526 0.00000 0.00000 0.00005 0.00005 -2.96521 D20 2.95120 0.00000 0.00000 0.00034 0.00034 2.95153 D21 -0.60381 -0.00001 0.00000 0.00053 0.00053 -0.60328 D22 1.04302 -0.00001 0.00000 0.00062 0.00062 1.04364 D23 -0.01163 0.00001 0.00000 0.00044 0.00044 -0.01118 D24 2.71655 0.00000 0.00000 0.00063 0.00063 2.71718 D25 -1.91980 0.00000 0.00000 0.00072 0.00072 -1.91908 D26 2.14094 0.00002 0.00000 0.00045 0.00045 2.14138 D27 -1.39376 0.00000 0.00000 0.00065 0.00064 -1.39312 D28 -0.90151 -0.00003 0.00000 -0.00284 -0.00284 -0.90435 D29 1.23615 0.00000 0.00000 -0.00260 -0.00260 1.23355 D30 -3.03474 0.00000 0.00000 -0.00280 -0.00280 -3.03755 D31 -3.05621 -0.00002 0.00000 -0.00280 -0.00280 -3.05902 D32 -0.91855 0.00001 0.00000 -0.00257 -0.00257 -0.92112 D33 1.09374 0.00000 0.00000 -0.00277 -0.00277 1.09097 D34 1.21911 -0.00002 0.00000 -0.00295 -0.00295 1.21617 D35 -2.92641 0.00000 0.00000 -0.00271 -0.00271 -2.92912 D36 -0.91412 0.00000 0.00000 -0.00291 -0.00291 -0.91703 D37 -0.84616 0.00000 0.00000 -0.00234 -0.00234 -0.84850 D38 -0.00387 0.00002 0.00000 0.00304 0.00304 -0.00083 D39 -1.80331 0.00000 0.00000 0.00254 0.00254 -1.80078 D40 1.78257 0.00001 0.00000 0.00259 0.00259 1.78516 D41 -1.78878 0.00001 0.00000 0.00256 0.00256 -1.78623 D42 2.69497 -0.00001 0.00000 0.00205 0.00205 2.69701 D43 -0.00234 0.00000 0.00000 0.00210 0.00210 -0.00024 D44 1.79780 0.00002 0.00000 0.00216 0.00216 1.79996 D45 -0.00164 0.00000 0.00000 0.00165 0.00165 0.00001 D46 -2.69894 0.00001 0.00000 0.00171 0.00171 -2.69724 D47 -1.58466 0.00000 0.00000 0.00119 0.00119 -1.58347 D48 1.98125 0.00000 0.00000 0.00118 0.00118 1.98243 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004582 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-1.870404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869407 -0.314121 0.677167 2 1 0 -2.951573 -0.220178 0.510974 3 1 0 -1.524526 -1.335475 0.899795 4 6 0 -1.129713 0.790467 1.054319 5 1 0 -1.632729 1.760343 1.197002 6 6 0 0.267458 0.760176 1.054228 7 1 0 0.812053 1.707388 1.196546 8 6 0 0.958547 -0.375660 0.677737 9 1 0 2.043781 -0.328993 0.511611 10 1 0 0.569329 -1.380908 0.900584 11 6 0 -1.151582 -0.547765 -1.302911 12 1 0 -1.722696 -1.482784 -1.402975 13 1 0 -1.681190 0.362271 -1.619997 14 6 0 0.231012 -0.578686 -1.302827 15 1 0 0.800817 0.306775 -1.619837 16 1 0 0.759946 -1.538215 -1.402589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098876 0.000000 3 H 1.100759 1.852439 0.000000 4 C 1.381849 2.153090 2.167807 0.000000 5 H 2.151661 2.476377 3.111933 1.101836 0.000000 6 C 2.421256 3.408574 2.761668 1.397500 2.152075 7 H 3.398011 4.283736 3.847945 2.152075 2.445355 8 C 2.828624 3.916762 2.671368 2.421259 3.398066 9 H 3.916717 4.996538 3.727802 3.408634 4.283901 10 H 2.671214 3.727712 2.094348 2.761385 3.847646 11 C 2.119097 2.576326 2.368857 2.710697 3.436339 12 H 2.390458 2.601445 2.315971 3.399646 4.157625 13 H 2.402061 2.548363 3.042406 2.763954 3.145224 14 C 2.898644 3.680659 2.916537 3.046686 3.897914 15 H 3.576569 4.347237 3.801678 3.333470 3.996197 16 H 3.568935 4.378849 3.249752 3.876851 4.833555 6 7 8 9 10 6 C 0.000000 7 H 1.101839 0.000000 8 C 1.381836 2.151676 0.000000 9 H 2.153148 2.476517 1.098866 0.000000 10 H 2.167712 3.111926 1.100762 1.852521 0.000000 11 C 3.046389 3.897289 2.899178 3.681127 2.917370 12 H 3.876781 4.833183 3.569895 4.379865 3.251175 13 H 3.332722 3.994811 3.576637 4.347068 3.802214 14 C 2.711012 3.436657 2.119708 2.576948 2.369186 15 H 2.764176 3.145451 2.401967 2.547986 3.042102 16 H 3.400161 4.158384 2.391388 2.602808 2.316396 11 12 13 14 15 11 C 0.000000 12 H 1.100202 0.000000 13 H 1.099633 1.858238 0.000000 14 C 1.382940 2.155086 2.154649 0.000000 15 H 2.154657 3.101237 2.482628 1.099643 0.000000 16 H 2.155195 2.483261 3.101332 1.100191 1.858186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382334 1.414508 0.512652 2 1 0 0.269759 2.498384 0.370991 3 1 0 0.088386 1.047038 1.507755 4 6 0 1.254113 0.699965 -0.286683 5 1 0 1.841349 1.224641 -1.057339 6 6 0 1.255371 -0.697534 -0.287078 7 1 0 1.843314 -1.220713 -1.058217 8 6 0 0.385431 -1.414114 0.512415 9 1 0 0.274851 -2.498152 0.370493 10 1 0 0.091064 -1.047308 1.507642 11 6 0 -1.456349 0.690219 -0.252347 12 1 0 -2.001706 1.240214 0.529021 13 1 0 -1.300954 1.239813 -1.192024 14 6 0 -1.455408 -0.692720 -0.251827 15 1 0 -1.299251 -1.242814 -1.191096 16 1 0 -1.999765 -1.243046 0.529989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757132 3.8589786 2.4544925 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2012477827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000016 0.000312 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654729145 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009197 0.000027052 0.000053330 2 1 -0.000007976 0.000012283 0.000005828 3 1 0.000006165 -0.000004281 -0.000002575 4 6 -0.000039576 -0.000009874 -0.000003250 5 1 0.000000225 0.000006287 -0.000001649 6 6 0.000059035 -0.000037174 0.000035083 7 1 -0.000000274 0.000002848 0.000003006 8 6 -0.000042979 0.000030638 0.000022779 9 1 -0.000000338 0.000010425 -0.000001298 10 1 0.000008688 -0.000003791 -0.000014214 11 6 0.000113934 -0.000033147 -0.000049152 12 1 0.000002807 -0.000009683 -0.000010155 13 1 -0.000008219 -0.000002050 -0.000007011 14 6 -0.000089632 0.000024627 -0.000039068 15 1 0.000003607 -0.000007491 -0.000009857 16 1 -0.000014663 -0.000006668 0.000018202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113934 RMS 0.000030019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091091 RMS 0.000015646 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06685 0.00160 0.00878 0.01153 0.01342 Eigenvalues --- 0.01642 0.01873 0.02196 0.02649 0.02735 Eigenvalues --- 0.03237 0.03648 0.03954 0.04172 0.04583 Eigenvalues --- 0.04680 0.04847 0.05202 0.05308 0.05907 Eigenvalues --- 0.07041 0.07421 0.08800 0.10204 0.12143 Eigenvalues --- 0.12831 0.14271 0.16595 0.30251 0.35598 Eigenvalues --- 0.37043 0.37151 0.37204 0.37824 0.38249 Eigenvalues --- 0.38591 0.39847 0.40234 0.48781 0.52141 Eigenvalues --- 0.56003 0.662171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D21 D42 D46 1 0.51901 0.48497 0.21342 0.20466 -0.20115 D24 D48 D26 D4 R8 1 0.18065 -0.15121 -0.15091 -0.14512 -0.12544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00066 -0.00626 0.00006 -0.06685 2 R2 0.00062 -0.00971 0.00000 0.00160 3 R3 0.04781 -0.10889 -0.00002 0.00878 4 R4 -0.20184 0.51901 0.00001 0.01153 5 R5 -0.00424 0.00314 -0.00001 0.01342 6 R6 -0.03635 0.06944 0.00001 0.01642 7 R7 -0.00424 0.00630 0.00000 0.01873 8 R8 0.04728 -0.12544 0.00001 0.02196 9 R9 -0.00067 -0.01145 0.00000 0.02649 10 R10 0.00241 -0.00998 -0.00001 0.02735 11 R11 -0.14146 0.48497 0.00000 0.03237 12 R12 0.41508 0.04752 0.00000 0.03648 13 R13 -0.00024 -0.01159 0.00000 0.03954 14 R14 -0.00064 -0.00540 0.00000 0.04172 15 R15 0.04598 -0.12098 0.00002 0.04583 16 R16 -0.00064 -0.01106 -0.00001 0.04680 17 R17 0.00208 -0.02164 0.00000 0.04847 18 A1 -0.00770 -0.00754 -0.00001 0.05202 19 A2 -0.02417 0.05999 0.00001 0.05308 20 A3 -0.02358 -0.03867 -0.00002 0.05907 21 A4 -0.03183 0.01997 -0.00001 0.07041 22 A5 0.00447 -0.07372 0.00000 0.07421 23 A6 0.17100 -0.07360 -0.00003 0.08800 24 A7 -0.00363 0.00831 0.00002 0.10204 25 A8 -0.03159 0.04260 0.00001 0.12143 26 A9 0.02546 -0.04679 0.00001 0.12831 27 A10 0.02822 -0.05398 -0.00002 0.14271 28 A11 -0.03179 0.07056 0.00009 0.16595 29 A12 -0.00521 -0.01072 -0.00001 0.30251 30 A13 -0.00939 0.05331 0.00000 0.35598 31 A14 -0.07041 0.00356 0.00001 0.37043 32 A15 0.14587 -0.06865 0.00000 0.37151 33 A16 0.01129 0.01811 0.00000 0.37204 34 A17 -0.12804 -0.01623 0.00000 0.37824 35 A18 0.14844 -0.10824 0.00003 0.38249 36 A19 -0.12836 0.08958 0.00002 0.38591 37 A20 0.12413 -0.11409 0.00002 0.39847 38 A21 0.02845 -0.08160 0.00002 0.40234 39 A22 0.02694 0.00288 -0.00006 0.48781 40 A23 -0.00732 -0.01269 0.00002 0.52141 41 A24 -0.03486 0.07050 0.00003 0.56003 42 A25 -0.03310 0.02055 -0.00003 0.66217 43 A26 -0.04222 -0.00834 0.000001000.00000 44 A27 0.09637 -0.08563 0.000001000.00000 45 A28 0.13039 -0.11031 0.000001000.00000 46 A29 -0.03230 0.01220 0.000001000.00000 47 A30 -0.01869 0.08628 0.000001000.00000 48 A31 -0.02587 -0.01531 0.000001000.00000 49 A32 -0.10920 0.09386 0.000001000.00000 50 D1 0.02209 0.07974 0.000001000.00000 51 D2 0.08324 0.05768 0.000001000.00000 52 D3 0.20364 -0.12306 0.000001000.00000 53 D4 0.26479 -0.14512 0.000001000.00000 54 D5 0.09882 0.00607 0.000001000.00000 55 D6 0.15997 -0.01599 0.000001000.00000 56 D7 -0.01676 0.03980 0.000001000.00000 57 D8 -0.02156 0.02422 0.000001000.00000 58 D9 -0.03850 0.01150 0.000001000.00000 59 D10 -0.02543 0.01311 0.000001000.00000 60 D11 -0.03023 -0.00248 0.000001000.00000 61 D12 -0.04717 -0.01520 0.000001000.00000 62 D13 -0.04369 0.01438 0.000001000.00000 63 D14 -0.04849 -0.00120 0.000001000.00000 64 D15 -0.06543 -0.01392 0.000001000.00000 65 D16 -0.14461 0.02316 0.000001000.00000 66 D17 -0.08746 -0.01333 0.000001000.00000 67 D18 -0.08139 -0.00400 0.000001000.00000 68 D19 -0.02424 -0.04049 0.000001000.00000 69 D20 -0.09955 -0.00272 0.000001000.00000 70 D21 -0.29033 0.21342 0.000001000.00000 71 D22 -0.03818 0.04292 0.000001000.00000 72 D23 -0.04497 -0.03549 0.000001000.00000 73 D24 -0.23575 0.18065 0.000001000.00000 74 D25 0.01640 0.01014 0.000001000.00000 75 D26 0.23217 -0.15091 0.000001000.00000 76 D27 0.04743 0.06271 0.000001000.00000 77 D28 0.03968 0.03214 0.000001000.00000 78 D29 0.03627 0.00579 0.000001000.00000 79 D30 0.01367 -0.01234 0.000001000.00000 80 D31 0.04053 0.00468 0.000001000.00000 81 D32 0.03711 -0.02168 0.000001000.00000 82 D33 0.01451 -0.03981 0.000001000.00000 83 D34 0.00612 0.01097 0.000001000.00000 84 D35 0.00271 -0.01539 0.000001000.00000 85 D36 -0.01989 -0.03351 0.000001000.00000 86 D37 0.07883 -0.11435 0.000001000.00000 87 D38 0.00297 -0.00924 0.000001000.00000 88 D39 -0.07359 0.09822 0.000001000.00000 89 D40 0.12932 -0.11060 0.000001000.00000 90 D41 -0.15380 0.09721 0.000001000.00000 91 D42 -0.23036 0.20466 0.000001000.00000 92 D43 -0.02745 -0.00415 0.000001000.00000 93 D44 0.04031 -0.09979 0.000001000.00000 94 D45 -0.03625 0.00767 0.000001000.00000 95 D46 0.16666 -0.20115 0.000001000.00000 96 D47 -0.05023 0.05337 0.000001000.00000 97 D48 0.14521 -0.15121 0.000001000.00000 RFO step: Lambda0=4.665611618D-08 Lambda=-2.17786895D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048498 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07657 0.00001 0.00000 0.00002 0.00002 2.07659 R2 2.08013 0.00001 0.00000 0.00000 0.00000 2.08013 R3 2.61132 -0.00002 0.00000 -0.00003 -0.00003 2.61129 R4 4.00451 0.00007 0.00000 0.00028 0.00028 4.00480 R5 2.08217 0.00001 0.00000 0.00002 0.00002 2.08218 R6 2.64089 0.00001 0.00000 -0.00001 -0.00001 2.64089 R7 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 R8 2.61129 -0.00004 0.00000 0.00005 0.00005 2.61134 R9 2.07656 0.00000 0.00000 0.00003 0.00003 2.07659 R10 2.08014 0.00000 0.00000 0.00002 0.00002 2.08016 R11 4.00567 0.00004 0.00000 -0.00049 -0.00049 4.00518 R12 4.37735 -0.00001 0.00000 -0.00129 -0.00129 4.37607 R13 2.07908 0.00001 0.00000 0.00003 0.00003 2.07911 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 2.61338 -0.00009 0.00000 -0.00018 -0.00018 2.61320 R16 2.07802 0.00000 0.00000 -0.00002 -0.00002 2.07801 R17 2.07906 -0.00001 0.00000 0.00005 0.00005 2.07911 A1 2.00254 0.00001 0.00000 0.00011 0.00011 2.00265 A2 2.09450 -0.00001 0.00000 -0.00013 -0.00013 2.09438 A3 1.77389 0.00000 0.00000 -0.00004 -0.00004 1.77385 A4 2.11622 0.00000 0.00000 -0.00002 -0.00002 2.11620 A5 1.55134 -0.00002 0.00000 -0.00016 -0.00016 1.55118 A6 1.73335 0.00003 0.00000 0.00029 0.00029 1.73364 A7 2.08816 0.00001 0.00000 0.00006 0.00006 2.08822 A8 2.11510 -0.00002 0.00000 -0.00002 -0.00002 2.11508 A9 2.06634 0.00001 0.00000 -0.00002 -0.00002 2.06632 A10 2.06633 0.00000 0.00000 0.00000 0.00000 2.06634 A11 2.11512 -0.00001 0.00000 -0.00006 -0.00006 2.11506 A12 2.08820 0.00001 0.00000 0.00003 0.00003 2.08823 A13 2.09463 -0.00001 0.00000 -0.00024 -0.00024 2.09438 A14 2.11607 0.00001 0.00000 0.00013 0.00013 2.11620 A15 1.73316 0.00003 0.00000 0.00045 0.00045 1.73360 A16 2.00269 0.00000 0.00000 -0.00001 -0.00001 2.00269 A17 1.77397 0.00000 0.00000 -0.00004 -0.00004 1.77392 A18 1.55112 -0.00002 0.00000 -0.00009 -0.00009 1.55103 A19 1.40162 0.00002 0.00000 0.00009 0.00009 1.40171 A20 1.57364 0.00001 0.00000 0.00006 0.00006 1.57370 A21 1.58584 0.00000 0.00000 -0.00008 -0.00008 1.58577 A22 1.91885 -0.00001 0.00000 0.00008 0.00008 1.91893 A23 2.01207 0.00000 0.00000 -0.00008 -0.00008 2.01199 A24 2.09436 0.00000 0.00000 -0.00013 -0.00013 2.09423 A25 2.09442 0.00000 0.00000 0.00017 0.00017 2.09460 A26 1.91883 0.00000 0.00000 -0.00006 -0.00006 1.91877 A27 1.58518 0.00000 0.00000 0.00052 0.00052 1.58570 A28 1.57405 0.00000 0.00000 -0.00030 -0.00030 1.57375 A29 2.09442 0.00001 0.00000 0.00030 0.00030 2.09472 A30 2.09456 -0.00001 0.00000 -0.00032 -0.00032 2.09424 A31 2.01199 0.00000 0.00000 -0.00005 -0.00005 2.01193 A32 1.38070 0.00001 0.00000 0.00027 0.00027 1.38097 D1 0.01113 -0.00001 0.00000 0.00017 0.00017 0.01130 D2 -2.95123 -0.00001 0.00000 0.00000 0.00000 -2.95122 D3 -2.71685 0.00000 0.00000 0.00026 0.00026 -2.71659 D4 0.60398 0.00000 0.00000 0.00009 0.00009 0.60407 D5 1.91901 0.00001 0.00000 0.00027 0.00027 1.91928 D6 -1.04335 0.00001 0.00000 0.00010 0.00010 -1.04325 D7 -1.09011 0.00000 0.00000 -0.00100 -0.00100 -1.09111 D8 0.92206 -0.00001 0.00000 -0.00108 -0.00108 0.92098 D9 3.06025 0.00000 0.00000 -0.00090 -0.00090 3.05935 D10 0.91778 0.00000 0.00000 -0.00093 -0.00093 0.91686 D11 2.92996 0.00000 0.00000 -0.00101 -0.00101 2.92895 D12 -1.21504 0.00000 0.00000 -0.00083 -0.00083 -1.21586 D13 3.03850 0.00000 0.00000 -0.00095 -0.00095 3.03755 D14 -1.23251 -0.00001 0.00000 -0.00103 -0.00103 -1.23354 D15 0.90568 0.00000 0.00000 -0.00085 -0.00085 0.90483 D16 2.96423 0.00000 0.00000 0.00054 0.00054 2.96477 D17 -0.00067 0.00001 0.00000 0.00070 0.00070 0.00003 D18 -0.00031 0.00000 0.00000 0.00036 0.00036 0.00005 D19 -2.96521 0.00001 0.00000 0.00053 0.00053 -2.96468 D20 2.95153 0.00000 0.00000 -0.00032 -0.00032 2.95121 D21 -0.60328 -0.00001 0.00000 -0.00067 -0.00067 -0.60395 D22 1.04364 -0.00001 0.00000 -0.00047 -0.00047 1.04316 D23 -0.01118 0.00001 0.00000 -0.00015 -0.00015 -0.01134 D24 2.71718 0.00000 0.00000 -0.00050 -0.00050 2.71669 D25 -1.91908 0.00000 0.00000 -0.00031 -0.00031 -1.91939 D26 2.14138 0.00002 0.00000 0.00056 0.00056 2.14194 D27 -1.39312 0.00001 0.00000 0.00017 0.00017 -1.39295 D28 -0.90435 -0.00001 0.00000 -0.00049 -0.00049 -0.90484 D29 1.23355 0.00000 0.00000 0.00005 0.00005 1.23360 D30 -3.03755 0.00000 0.00000 0.00000 0.00000 -3.03755 D31 -3.05902 -0.00001 0.00000 -0.00038 -0.00038 -3.05939 D32 -0.92112 0.00000 0.00000 0.00017 0.00017 -0.92095 D33 1.09097 0.00001 0.00000 0.00012 0.00012 1.09109 D34 1.21617 0.00000 0.00000 -0.00035 -0.00035 1.21582 D35 -2.92912 0.00001 0.00000 0.00020 0.00020 -2.92892 D36 -0.91703 0.00001 0.00000 0.00015 0.00015 -0.91689 D37 -0.84850 0.00000 0.00000 0.00001 0.00001 -0.84849 D38 -0.00083 0.00001 0.00000 0.00085 0.00085 0.00002 D39 -1.80078 0.00000 0.00000 0.00008 0.00008 -1.80069 D40 1.78516 0.00000 0.00000 0.00028 0.00028 1.78544 D41 -1.78623 0.00000 0.00000 0.00079 0.00079 -1.78543 D42 2.69701 -0.00001 0.00000 0.00002 0.00002 2.69703 D43 -0.00024 0.00000 0.00000 0.00022 0.00022 -0.00002 D44 1.79996 0.00001 0.00000 0.00090 0.00090 1.80086 D45 0.00001 0.00000 0.00000 0.00013 0.00013 0.00014 D46 -2.69724 0.00000 0.00000 0.00032 0.00032 -2.69691 D47 -1.58347 0.00000 0.00000 0.00040 0.00040 -1.58307 D48 1.98243 0.00000 0.00000 0.00049 0.00049 1.98293 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002019 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-8.556908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869490 -0.313783 0.677140 2 1 0 -2.951606 -0.219491 0.510755 3 1 0 -1.524872 -1.335200 0.899892 4 6 0 -1.129671 0.790642 1.054466 5 1 0 -1.632503 1.760609 1.197244 6 6 0 0.267491 0.760064 1.054651 7 1 0 0.812254 1.707082 1.197615 8 6 0 0.958372 -0.375699 0.677461 9 1 0 2.043617 -0.328864 0.511345 10 1 0 0.569262 -1.381074 0.899990 11 6 0 -1.151468 -0.548146 -1.302943 12 1 0 -1.722032 -1.483570 -1.402544 13 1 0 -1.681696 0.361371 -1.620483 14 6 0 0.231046 -0.578410 -1.302935 15 1 0 0.800691 0.307009 -1.620318 16 1 0 0.760131 -1.537905 -1.402510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098886 0.000000 3 H 1.100760 1.852513 0.000000 4 C 1.381833 2.153006 2.167783 0.000000 5 H 2.151691 2.476306 3.111918 1.101844 0.000000 6 C 2.421229 3.408509 2.761638 1.397497 2.152069 7 H 3.398021 4.283702 3.847893 2.152076 2.445344 8 C 2.828540 3.916647 2.671445 2.421242 3.398032 9 H 3.916646 4.996420 3.727974 3.408523 4.283715 10 H 2.671382 3.727907 2.094637 2.761628 3.847896 11 C 2.119248 2.576434 2.368833 2.711127 3.436958 12 H 2.390655 2.602012 2.315621 3.399975 4.158318 13 H 2.402118 2.547989 3.042242 2.764843 3.146406 14 C 2.898789 3.680703 2.916921 3.046834 3.898041 15 H 3.576809 4.347231 3.802178 3.333868 3.996504 16 H 3.569078 4.379017 3.250135 3.876882 4.833591 6 7 8 9 10 6 C 0.000000 7 H 1.101839 0.000000 8 C 1.381864 2.151718 0.000000 9 H 2.153037 2.476347 1.098883 0.000000 10 H 2.167823 3.111966 1.100774 1.852542 0.000000 11 C 3.046819 3.898083 2.898822 3.680801 2.916779 12 H 3.876841 4.833601 3.569085 4.379090 3.249954 13 H 3.333860 3.996549 3.576840 4.347306 3.802067 14 C 2.711282 3.437154 2.119449 2.576683 2.368869 15 H 2.764963 3.146599 2.402238 2.548174 3.042226 16 H 3.400146 4.158522 2.390879 2.602298 2.315714 11 12 13 14 15 11 C 0.000000 12 H 1.100219 0.000000 13 H 1.099633 1.858206 0.000000 14 C 1.382846 2.154936 2.154671 0.000000 15 H 2.154749 3.101247 2.482983 1.099634 0.000000 16 H 2.154935 2.482757 3.101174 1.100216 1.858170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383465 1.414321 0.512354 2 1 0 0.271686 2.498235 0.370279 3 1 0 0.089299 1.047339 1.507575 4 6 0 1.254819 0.699004 -0.286724 5 1 0 1.842587 1.223060 -1.057409 6 6 0 1.255160 -0.698493 -0.286717 7 1 0 1.843216 -1.222284 -1.057355 8 6 0 0.384097 -1.414219 0.512365 9 1 0 0.272821 -2.498185 0.370311 10 1 0 0.089634 -1.047297 1.507535 11 6 0 -1.456074 0.691152 -0.252062 12 1 0 -2.000834 1.240995 0.529853 13 1 0 -1.300908 1.241229 -1.191494 14 6 0 -1.455893 -0.691694 -0.252133 15 1 0 -1.300460 -1.241754 -1.191532 16 1 0 -2.000490 -1.241762 0.529733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762454 3.8584587 2.4542304 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2000365024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000022 0.000367 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654649878 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014444 0.000017319 0.000031124 2 1 -0.000002935 -0.000001748 0.000003264 3 1 0.000003411 -0.000001506 -0.000004611 4 6 -0.000009073 0.000001154 0.000013527 5 1 -0.000000211 -0.000000613 -0.000002861 6 6 0.000031868 -0.000040472 -0.000001135 7 1 0.000001335 0.000000057 -0.000003857 8 6 -0.000012671 0.000041073 0.000034942 9 1 -0.000000408 -0.000002218 0.000001451 10 1 0.000002561 0.000010338 -0.000005980 11 6 -0.000019543 -0.000008951 -0.000043904 12 1 -0.000002728 -0.000002143 -0.000005328 13 1 -0.000001979 0.000003361 0.000001805 14 6 0.000029460 -0.000015951 -0.000022923 15 1 -0.000008320 0.000003349 0.000002528 16 1 0.000003677 -0.000003049 0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043904 RMS 0.000015756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040317 RMS 0.000008274 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06613 0.00146 0.00861 0.01133 0.01276 Eigenvalues --- 0.01625 0.01864 0.02215 0.02640 0.02711 Eigenvalues --- 0.03247 0.03638 0.03958 0.04174 0.04602 Eigenvalues --- 0.04672 0.04850 0.05198 0.05294 0.05844 Eigenvalues --- 0.07013 0.07408 0.08772 0.10178 0.12145 Eigenvalues --- 0.12832 0.14305 0.16493 0.30256 0.35597 Eigenvalues --- 0.37043 0.37150 0.37204 0.37829 0.38260 Eigenvalues --- 0.38591 0.39850 0.40237 0.48809 0.52294 Eigenvalues --- 0.56012 0.662641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D42 D46 D21 1 0.53936 0.47199 0.20547 -0.20122 0.18954 D24 D4 D48 D26 R15 1 0.16916 -0.15049 -0.13895 -0.13727 -0.12777 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00065 -0.00643 0.00004 -0.06613 2 R2 0.00062 -0.01029 0.00000 0.00146 3 R3 0.04780 -0.11170 0.00000 0.00861 4 R4 -0.20171 0.53936 0.00000 0.01133 5 R5 -0.00423 0.00375 0.00000 0.01276 6 R6 -0.03634 0.06921 0.00000 0.01625 7 R7 -0.00424 0.00681 0.00000 0.01864 8 R8 0.04730 -0.12350 0.00000 0.02215 9 R9 -0.00065 -0.01086 0.00000 0.02640 10 R10 0.00242 -0.00863 0.00000 0.02711 11 R11 -0.14163 0.47199 0.00000 0.03247 12 R12 0.41453 0.00064 0.00000 0.03638 13 R13 -0.00023 -0.01150 0.00000 0.03958 14 R14 -0.00064 -0.00573 0.00000 0.04174 15 R15 0.04590 -0.12777 0.00000 0.04602 16 R16 -0.00064 -0.01120 -0.00001 0.04672 17 R17 0.00210 -0.02038 -0.00001 0.04850 18 A1 -0.00767 -0.00536 0.00000 0.05198 19 A2 -0.02421 0.06020 0.00000 0.05294 20 A3 -0.02359 -0.04390 -0.00001 0.05844 21 A4 -0.03185 0.02188 -0.00001 0.07013 22 A5 0.00443 -0.08014 -0.00001 0.07408 23 A6 0.17108 -0.07287 0.00000 0.08772 24 A7 -0.00359 0.00942 0.00001 0.10178 25 A8 -0.03162 0.04532 0.00000 0.12145 26 A9 0.02547 -0.04948 0.00000 0.12832 27 A10 0.02822 -0.05790 0.00000 0.14305 28 A11 -0.03182 0.07509 0.00003 0.16493 29 A12 -0.00520 -0.01315 0.00001 0.30256 30 A13 -0.00947 0.04735 0.00000 0.35597 31 A14 -0.07043 0.00500 0.00000 0.37043 32 A15 0.14602 -0.05616 0.00000 0.37150 33 A16 0.01128 0.01894 0.00001 0.37204 34 A17 -0.12803 -0.01598 -0.00001 0.37829 35 A18 0.14838 -0.11162 -0.00001 0.38260 36 A19 -0.12828 0.09464 0.00000 0.38591 37 A20 0.12416 -0.12130 0.00000 0.39850 38 A21 0.02843 -0.08780 0.00000 0.40237 39 A22 0.02694 0.00911 0.00000 0.48809 40 A23 -0.00735 -0.01608 -0.00005 0.52294 41 A24 -0.03490 0.07090 -0.00001 0.56012 42 A25 -0.03304 0.02604 0.00001 0.66264 43 A26 -0.04224 -0.00930 0.000001000.00000 44 A27 0.09657 -0.07013 0.000001000.00000 45 A28 0.13027 -0.12134 0.000001000.00000 46 A29 -0.03220 0.01937 0.000001000.00000 47 A30 -0.01879 0.07950 0.000001000.00000 48 A31 -0.02592 -0.01727 0.000001000.00000 49 A32 -0.10908 0.10598 0.000001000.00000 50 D1 0.02215 0.09412 0.000001000.00000 51 D2 0.08323 0.06484 0.000001000.00000 52 D3 0.20370 -0.12121 0.000001000.00000 53 D4 0.26478 -0.15049 0.000001000.00000 54 D5 0.09890 0.01469 0.000001000.00000 55 D6 0.15998 -0.01459 0.000001000.00000 56 D7 -0.01713 0.01497 0.000001000.00000 57 D8 -0.02196 -0.00419 0.000001000.00000 58 D9 -0.03884 -0.01210 0.000001000.00000 59 D10 -0.02577 -0.01127 0.000001000.00000 60 D11 -0.03060 -0.03042 0.000001000.00000 61 D12 -0.04749 -0.03833 0.000001000.00000 62 D13 -0.04405 -0.00918 0.000001000.00000 63 D14 -0.04888 -0.02833 0.000001000.00000 64 D15 -0.06577 -0.03624 0.000001000.00000 65 D16 -0.14438 0.03917 0.000001000.00000 66 D17 -0.08719 0.01479 0.000001000.00000 67 D18 -0.08125 0.00452 0.000001000.00000 68 D19 -0.02405 -0.01986 0.000001000.00000 69 D20 -0.09966 -0.01614 0.000001000.00000 70 D21 -0.29054 0.18954 0.000001000.00000 71 D22 -0.03835 0.02304 0.000001000.00000 72 D23 -0.04504 -0.03652 0.000001000.00000 73 D24 -0.23592 0.16916 0.000001000.00000 74 D25 0.01627 0.00266 0.000001000.00000 75 D26 0.23235 -0.13727 0.000001000.00000 76 D27 0.04747 0.06489 0.000001000.00000 77 D28 0.03951 0.02871 0.000001000.00000 78 D29 0.03628 0.01671 0.000001000.00000 79 D30 0.01367 -0.00346 0.000001000.00000 80 D31 0.04041 0.00314 0.000001000.00000 81 D32 0.03718 -0.00886 0.000001000.00000 82 D33 0.01458 -0.02902 0.000001000.00000 83 D34 0.00603 0.00929 0.000001000.00000 84 D35 0.00280 -0.00271 0.000001000.00000 85 D36 -0.01981 -0.02288 0.000001000.00000 86 D37 0.07887 -0.10992 0.000001000.00000 87 D38 0.00327 0.00939 0.000001000.00000 88 D39 -0.07356 0.09434 0.000001000.00000 89 D40 0.12940 -0.10986 0.000001000.00000 90 D41 -0.15350 0.12052 0.000001000.00000 91 D42 -0.23033 0.20547 0.000001000.00000 92 D43 -0.02737 0.00127 0.000001000.00000 93 D44 0.04062 -0.08198 0.000001000.00000 94 D45 -0.03621 0.00298 0.000001000.00000 95 D46 0.16675 -0.20122 0.000001000.00000 96 D47 -0.05005 0.06350 0.000001000.00000 97 D48 0.14536 -0.13895 0.000001000.00000 RFO step: Lambda0=2.182892738D-08 Lambda=-2.64055685D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007460 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R2 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R3 2.61129 0.00000 0.00000 0.00004 0.00004 2.61133 R4 4.00480 0.00004 0.00000 -0.00007 -0.00007 4.00473 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 2.64089 0.00001 0.00000 -0.00002 -0.00002 2.64087 R7 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R8 2.61134 -0.00004 0.00000 -0.00001 -0.00001 2.61133 R9 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R10 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R11 4.00518 0.00003 0.00000 -0.00028 -0.00028 4.00490 R12 4.37607 0.00000 0.00000 0.00014 0.00014 4.37620 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 2.61320 0.00003 0.00000 0.00014 0.00014 2.61334 R16 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R17 2.07911 0.00000 0.00000 0.00001 0.00001 2.07912 A1 2.00265 0.00000 0.00000 0.00001 0.00001 2.00266 A2 2.09438 0.00000 0.00000 -0.00003 -0.00003 2.09435 A3 1.77385 0.00000 0.00000 0.00006 0.00006 1.77391 A4 2.11620 0.00000 0.00000 -0.00003 -0.00003 2.11617 A5 1.55118 -0.00001 0.00000 -0.00007 -0.00007 1.55111 A6 1.73364 0.00001 0.00000 0.00013 0.00013 1.73377 A7 2.08822 0.00000 0.00000 -0.00003 -0.00003 2.08819 A8 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11508 A9 2.06632 0.00000 0.00000 0.00003 0.00003 2.06634 A10 2.06634 0.00000 0.00000 0.00001 0.00001 2.06634 A11 2.11506 0.00001 0.00000 0.00000 0.00000 2.11506 A12 2.08823 -0.00001 0.00000 -0.00002 -0.00002 2.08821 A13 2.09438 0.00000 0.00000 -0.00001 -0.00001 2.09437 A14 2.11620 0.00000 0.00000 -0.00004 -0.00004 2.11617 A15 1.73360 0.00001 0.00000 0.00014 0.00014 1.73374 A16 2.00269 0.00000 0.00000 -0.00004 -0.00004 2.00264 A17 1.77392 0.00000 0.00000 0.00001 0.00001 1.77393 A18 1.55103 -0.00001 0.00000 0.00007 0.00007 1.55110 A19 1.40171 0.00001 0.00000 -0.00007 -0.00007 1.40163 A20 1.57370 0.00001 0.00000 0.00016 0.00016 1.57386 A21 1.58577 0.00001 0.00000 0.00001 0.00001 1.58577 A22 1.91893 -0.00001 0.00000 -0.00006 -0.00006 1.91887 A23 2.01199 0.00000 0.00000 0.00002 0.00002 2.01201 A24 2.09423 0.00000 0.00000 -0.00004 -0.00004 2.09419 A25 2.09460 0.00000 0.00000 -0.00002 -0.00002 2.09458 A26 1.91877 0.00000 0.00000 0.00005 0.00005 1.91882 A27 1.58570 0.00000 0.00000 0.00011 0.00011 1.58582 A28 1.57375 0.00000 0.00000 0.00012 0.00012 1.57386 A29 2.09472 -0.00001 0.00000 -0.00015 -0.00015 2.09457 A30 2.09424 0.00000 0.00000 -0.00001 -0.00001 2.09423 A31 2.01193 0.00000 0.00000 0.00005 0.00005 2.01198 A32 1.38097 0.00000 0.00000 -0.00012 -0.00012 1.38085 D1 0.01130 0.00000 0.00000 -0.00012 -0.00012 0.01119 D2 -2.95122 0.00000 0.00000 -0.00004 -0.00004 -2.95126 D3 -2.71659 0.00000 0.00000 0.00001 0.00001 -2.71658 D4 0.60407 0.00000 0.00000 0.00009 0.00009 0.60416 D5 1.91928 0.00000 0.00000 0.00003 0.00003 1.91931 D6 -1.04325 0.00000 0.00000 0.00011 0.00011 -1.04314 D7 -1.09111 0.00000 0.00000 -0.00007 -0.00007 -1.09118 D8 0.92098 0.00000 0.00000 -0.00005 -0.00005 0.92094 D9 3.05935 0.00000 0.00000 -0.00008 -0.00008 3.05927 D10 0.91686 0.00000 0.00000 -0.00007 -0.00007 0.91679 D11 2.92895 0.00000 0.00000 -0.00005 -0.00005 2.92890 D12 -1.21586 0.00000 0.00000 -0.00009 -0.00009 -1.21595 D13 3.03755 0.00000 0.00000 -0.00010 -0.00010 3.03744 D14 -1.23354 0.00000 0.00000 -0.00008 -0.00008 -1.23363 D15 0.90483 -0.00001 0.00000 -0.00012 -0.00012 0.90471 D16 2.96477 0.00000 0.00000 -0.00006 -0.00006 2.96470 D17 0.00003 0.00000 0.00000 0.00001 0.00001 0.00005 D18 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D19 -2.96468 0.00000 0.00000 0.00010 0.00010 -2.96458 D20 2.95121 0.00000 0.00000 0.00001 0.00001 2.95122 D21 -0.60395 0.00000 0.00000 -0.00025 -0.00025 -0.60420 D22 1.04316 0.00000 0.00000 -0.00009 -0.00009 1.04308 D23 -0.01134 0.00000 0.00000 0.00009 0.00009 -0.01125 D24 2.71669 0.00000 0.00000 -0.00018 -0.00018 2.71651 D25 -1.91939 0.00000 0.00000 -0.00001 -0.00001 -1.91940 D26 2.14194 0.00001 0.00000 0.00021 0.00021 2.14215 D27 -1.39295 0.00000 0.00000 -0.00003 -0.00003 -1.39298 D28 -0.90484 0.00000 0.00000 0.00002 0.00002 -0.90482 D29 1.23360 0.00000 0.00000 -0.00008 -0.00008 1.23352 D30 -3.03755 0.00000 0.00000 -0.00003 -0.00003 -3.03758 D31 -3.05939 0.00000 0.00000 -0.00002 -0.00002 -3.05941 D32 -0.92095 0.00000 0.00000 -0.00012 -0.00012 -0.92107 D33 1.09109 0.00000 0.00000 -0.00007 -0.00007 1.09102 D34 1.21582 0.00000 0.00000 0.00001 0.00001 1.21583 D35 -2.92892 0.00000 0.00000 -0.00009 -0.00009 -2.92902 D36 -0.91689 0.00000 0.00000 -0.00004 -0.00004 -0.91693 D37 -0.84849 0.00000 0.00000 0.00004 0.00004 -0.84845 D38 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D39 -1.80069 0.00000 0.00000 -0.00005 -0.00005 -1.80074 D40 1.78544 0.00000 0.00000 0.00022 0.00022 1.78566 D41 -1.78543 0.00000 0.00000 -0.00010 -0.00010 -1.78554 D42 2.69703 0.00000 0.00000 -0.00020 -0.00020 2.69684 D43 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D44 1.80086 -0.00001 0.00000 0.00000 0.00000 1.80086 D45 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005 D46 -2.69691 0.00000 0.00000 0.00018 0.00018 -2.69674 D47 -1.58307 0.00000 0.00000 -0.00012 -0.00012 -1.58319 D48 1.98293 0.00000 0.00000 0.00019 0.00019 1.98311 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.288221D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 1.0977 1.07 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1008 1.0977 1.07 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 1.3349 1.5424 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1192 2.3279 1.5391 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1018 1.1051 1.07 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3975 1.4499 1.3612 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1018 1.1051 1.07 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3819 1.3349 1.5424 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 1.0977 1.07 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 1.0977 1.07 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1194 2.2777 1.5391 -DE/DX = 0.0 ! ! R12 R(10,16) 2.3157 1.7756 2.4664 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1002 1.0983 1.07 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0996 1.0983 1.07 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3828 1.326 1.5315 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0996 1.0983 1.07 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1002 1.0983 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7435 115.0044 109.7095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9988 121.9617 109.9311 -DE/DX = 0.0 ! ! A3 A(2,1,11) 101.634 104.8856 109.493 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.2494 123.0335 108.0407 -DE/DX = 0.0 ! ! A5 A(3,1,11) 88.8761 90.439 108.4878 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.3301 76.0148 111.1446 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.6462 120.0004 119.3141 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.1854 125.4248 121.3404 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3913 114.5734 119.3407 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3923 114.5729 119.3407 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.1842 125.425 121.3404 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6465 120.0006 119.3141 -DE/DX = 0.0 ! ! A13 A(6,8,9) 119.9994 121.9626 108.0407 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.2494 123.0327 109.9311 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.3281 81.4669 111.1446 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7454 115.0043 109.7095 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.6384 118.2758 108.4878 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.8674 71.7739 109.493 -DE/DX = 0.0 ! ! A19 A(8,10,16) 80.312 99.0961 61.3718 -DE/DX = 0.0 ! ! A20 A(1,11,12) 90.1663 74.2792 108.7311 -DE/DX = 0.0 ! ! A21 A(1,11,13) 90.8577 88.0225 111.0969 -DE/DX = 0.0 ! ! A22 A(1,11,14) 109.9465 106.4095 107.919 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.2787 114.5476 109.2587 -DE/DX = 0.0 ! ! A24 A(12,11,14) 119.9907 122.725 110.6053 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.0115 122.7274 109.224 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.9377 116.416 107.919 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.8542 78.6278 108.7311 -DE/DX = 0.0 ! ! A28 A(8,14,16) 90.1691 73.5099 111.0969 -DE/DX = 0.0 ! ! A29 A(11,14,15) 120.0187 122.725 110.6053 -DE/DX = 0.0 ! ! A30 A(11,14,16) 119.9909 122.7274 109.224 -DE/DX = 0.0 ! ! A31 A(15,14,16) 115.2753 114.5476 109.2587 -DE/DX = 0.0 ! ! A32 A(10,16,14) 79.1238 96.9181 60.2967 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.6477 0.2585 32.6774 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -169.0927 179.7994 -148.1243 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -155.6491 -179.5024 -87.0182 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 34.6105 0.0385 92.1801 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 109.9667 99.2709 154.0646 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -59.7737 -81.1882 -26.7371 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -62.5162 -59.7492 -64.5779 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 52.7685 56.4548 55.6952 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 175.2879 -179.9193 175.4087 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 52.532 56.3173 55.1303 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 167.8166 172.5214 175.4035 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -69.6639 -63.8527 -64.8831 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 174.0385 -179.6345 173.7788 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -70.6768 -63.4304 -65.948 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 51.8427 60.1954 53.7655 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.8686 -166.3982 -167.58 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.002 14.0504 13.2219 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.003 13.1647 11.6181 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.8636 -166.3867 -167.58 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 169.092 179.795 92.1801 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -34.6038 0.0426 -148.1243 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.7688 61.6958 -26.7371 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.6495 0.2661 -87.0182 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 155.6547 -179.4863 32.6774 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9727 -117.8331 154.0646 -DE/DX = 0.0 ! ! D26 D(6,8,10,16) 122.724 89.2277 99.9807 -DE/DX = 0.0 ! ! D27 D(9,8,10,16) -79.8099 -90.5405 -141.3453 -DE/DX = 0.0 ! ! D28 D(6,8,14,11) -51.8436 -50.4238 53.7655 -DE/DX = 0.0 ! ! D29 D(6,8,14,15) 70.68 70.6278 173.7788 -DE/DX = 0.0 ! ! D30 D(6,8,14,16) -174.0387 -169.2738 -65.948 -DE/DX = 0.0 ! ! D31 D(9,8,14,11) -175.2901 -172.2343 -64.8831 -DE/DX = 0.0 ! ! D32 D(9,8,14,15) -52.7665 -51.1826 55.1303 -DE/DX = 0.0 ! ! D33 D(9,8,14,16) 62.5147 68.9157 175.4035 -DE/DX = 0.0 ! ! D34 D(10,8,14,11) 69.6613 78.6072 175.4087 -DE/DX = 0.0 ! ! D35 D(10,8,14,15) -167.815 -160.3411 -64.5779 -DE/DX = 0.0 ! ! D36 D(10,8,14,16) -52.5338 -40.2428 55.6952 -DE/DX = 0.0 ! ! D37 D(8,10,16,14) -48.6148 -50.3518 36.4865 -DE/DX = 0.0 ! ! D38 D(1,11,14,8) 0.0013 -5.1277 -68.8817 -DE/DX = 0.0 ! ! D39 D(1,11,14,15) -103.1722 -98.4243 172.2929 -DE/DX = 0.0 ! ! D40 D(1,11,14,16) 102.298 81.5757 52.0084 -DE/DX = 0.0 ! ! D41 D(12,11,14,8) -102.2979 -86.7034 172.2929 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 154.5287 180.0 53.4676 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0012 0.0 -66.8169 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 103.1815 93.2966 52.0084 -DE/DX = 0.0 ! ! D45 D(13,11,14,15) 0.0081 0.0 -66.8169 -DE/DX = 0.0 ! ! D46 D(13,11,14,16) -154.5217 180.0 172.8986 -DE/DX = 0.0 ! ! D47 D(11,14,16,10) -90.7032 -88.7121 -141.8204 -DE/DX = 0.0 ! ! D48 D(15,14,16,10) 113.6134 91.2879 97.0725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869490 -0.313783 0.677140 2 1 0 -2.951606 -0.219491 0.510755 3 1 0 -1.524872 -1.335200 0.899892 4 6 0 -1.129671 0.790642 1.054466 5 1 0 -1.632503 1.760609 1.197244 6 6 0 0.267491 0.760064 1.054651 7 1 0 0.812254 1.707082 1.197615 8 6 0 0.958372 -0.375699 0.677461 9 1 0 2.043617 -0.328864 0.511345 10 1 0 0.569262 -1.381074 0.899990 11 6 0 -1.151468 -0.548146 -1.302943 12 1 0 -1.722032 -1.483570 -1.402544 13 1 0 -1.681696 0.361371 -1.620483 14 6 0 0.231046 -0.578410 -1.302935 15 1 0 0.800691 0.307009 -1.620318 16 1 0 0.760131 -1.537905 -1.402510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098886 0.000000 3 H 1.100760 1.852513 0.000000 4 C 1.381833 2.153006 2.167783 0.000000 5 H 2.151691 2.476306 3.111918 1.101844 0.000000 6 C 2.421229 3.408509 2.761638 1.397497 2.152069 7 H 3.398021 4.283702 3.847893 2.152076 2.445344 8 C 2.828540 3.916647 2.671445 2.421242 3.398032 9 H 3.916646 4.996420 3.727974 3.408523 4.283715 10 H 2.671382 3.727907 2.094637 2.761628 3.847896 11 C 2.119248 2.576434 2.368833 2.711127 3.436958 12 H 2.390655 2.602012 2.315621 3.399975 4.158318 13 H 2.402118 2.547989 3.042242 2.764843 3.146406 14 C 2.898789 3.680703 2.916921 3.046834 3.898041 15 H 3.576809 4.347231 3.802178 3.333868 3.996504 16 H 3.569078 4.379017 3.250135 3.876882 4.833591 6 7 8 9 10 6 C 0.000000 7 H 1.101839 0.000000 8 C 1.381864 2.151718 0.000000 9 H 2.153037 2.476347 1.098883 0.000000 10 H 2.167823 3.111966 1.100774 1.852542 0.000000 11 C 3.046819 3.898083 2.898822 3.680801 2.916779 12 H 3.876841 4.833601 3.569085 4.379090 3.249954 13 H 3.333860 3.996549 3.576840 4.347306 3.802067 14 C 2.711282 3.437154 2.119449 2.576683 2.368869 15 H 2.764963 3.146599 2.402238 2.548174 3.042226 16 H 3.400146 4.158522 2.390879 2.602298 2.315714 11 12 13 14 15 11 C 0.000000 12 H 1.100219 0.000000 13 H 1.099633 1.858206 0.000000 14 C 1.382846 2.154936 2.154671 0.000000 15 H 2.154749 3.101247 2.482983 1.099634 0.000000 16 H 2.154935 2.482757 3.101174 1.100216 1.858170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383465 1.414321 0.512354 2 1 0 0.271686 2.498235 0.370279 3 1 0 0.089299 1.047339 1.507575 4 6 0 1.254819 0.699004 -0.286724 5 1 0 1.842587 1.223060 -1.057409 6 6 0 1.255160 -0.698493 -0.286717 7 1 0 1.843216 -1.222284 -1.057355 8 6 0 0.384097 -1.414219 0.512365 9 1 0 0.272821 -2.498185 0.370311 10 1 0 0.089634 -1.047297 1.507535 11 6 0 -1.456074 0.691152 -0.252062 12 1 0 -2.000834 1.240995 0.529853 13 1 0 -1.300908 1.241229 -1.191494 14 6 0 -1.455893 -0.691694 -0.252133 15 1 0 -1.300460 -1.241754 -1.191532 16 1 0 -2.000490 -1.241762 0.529733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762454 3.8584587 2.4542304 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17081 -1.10553 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169123 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897615 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890066 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165131 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165121 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878536 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169150 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890062 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212143 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891993 0.000000 0.000000 0.000000 14 C 0.000000 4.212165 0.000000 0.000000 15 H 0.000000 0.000000 0.891985 0.000000 16 H 0.000000 0.000000 0.000000 0.895384 Mulliken charges: 1 1 C -0.169123 2 H 0.102385 3 H 0.109934 4 C -0.165131 5 H 0.121461 6 C -0.165121 7 H 0.121464 8 C -0.169150 9 H 0.102391 10 H 0.109938 11 C -0.212143 12 H 0.104623 13 H 0.108007 14 C -0.212165 15 H 0.108015 16 H 0.104616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043197 4 C -0.043670 6 C -0.043657 8 C 0.043179 11 C 0.000487 14 C 0.000465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= 0.0000 Z= 0.1268 Tot= 0.5603 N-N= 1.422000365024D+02 E-N=-2.403676548810D+02 KE=-2.140089431514D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C6H10|CEW213|16-Nov-2015|0 ||# opt=(calcfc,qst2) freq am1 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.8694898693,-0.3137832451,0.677139897 2|H,-2.9516060404,-0.2194909241,0.5107553473|H,-1.5248718351,-1.335200 17,0.8998919604|C,-1.1296714547,0.7906421809,1.0544660973|H,-1.6325033 464,1.7606089127,1.1972435703|C,0.2674905807,0.7600639574,1.0546505487 |H,0.8122544537,1.7070821595,1.1976150081|C,0.9583721467,-0.3756994536 ,0.677461487|H,2.0436165915,-0.3288639623,0.5113453957|H,0.569262302,- 1.3810737148,0.8999904313|C,-1.1514680732,-0.548145778,-1.3029433159|H ,-1.7220318119,-1.4835699065,-1.4025443179|H,-1.6816960814,0.361371002 1,-1.6204827769|C,0.2310463633,-0.5784102481,-1.3029348756|H,0.8006914 073,0.3070094303,-1.6203183535|H,0.7601305372,-1.5379048204,-1.4025095 937||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116546|RMSD=4.219e-009|R MSF=1.576e-005|Dipole=-0.0032496,-0.147299,-0.163962|PG=C01 [X(C6H10)] ||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 13:58:24 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8694898693,-0.3137832451,0.6771398972 H,0,-2.9516060404,-0.2194909241,0.5107553473 H,0,-1.5248718351,-1.33520017,0.8998919604 C,0,-1.1296714547,0.7906421809,1.0544660973 H,0,-1.6325033464,1.7606089127,1.1972435703 C,0,0.2674905807,0.7600639574,1.0546505487 H,0,0.8122544537,1.7070821595,1.1976150081 C,0,0.9583721467,-0.3756994536,0.677461487 H,0,2.0436165915,-0.3288639623,0.5113453957 H,0,0.569262302,-1.3810737148,0.8999904313 C,0,-1.1514680732,-0.548145778,-1.3029433159 H,0,-1.7220318119,-1.4835699065,-1.4025443179 H,0,-1.6816960814,0.3613710021,-1.6204827769 C,0,0.2310463633,-0.5784102481,-1.3029348756 H,0,0.8006914073,0.3070094303,-1.6203183535 H,0,0.7601305372,-1.5379048204,-1.4025095937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1194 calculate D2E/DX2 analytically ! ! R12 R(10,16) 2.3157 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7435 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9988 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 101.634 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.2494 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 88.8761 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.3301 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.6462 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.1854 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3913 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3923 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.1842 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6465 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 119.9994 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.2494 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.3281 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7454 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 101.6384 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 88.8674 calculate D2E/DX2 analytically ! ! A19 A(8,10,16) 80.312 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 90.1663 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 90.8577 calculate D2E/DX2 analytically ! ! A22 A(1,11,14) 109.9465 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 115.2787 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 119.9907 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.0115 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.9377 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.8542 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 90.1691 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 120.0187 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 119.9909 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 115.2753 calculate D2E/DX2 analytically ! ! A32 A(10,16,14) 79.1238 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.6477 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -169.0927 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -155.6491 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 34.6105 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 109.9667 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -59.7737 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -62.5162 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 52.7685 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 175.2879 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 52.532 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 167.8166 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -69.6639 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 174.0385 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -70.6768 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 51.8427 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.8686 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.002 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.003 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.8636 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 169.092 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -34.6038 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.7688 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -0.6495 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 155.6547 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.9727 calculate D2E/DX2 analytically ! ! D26 D(6,8,10,16) 122.724 calculate D2E/DX2 analytically ! ! D27 D(9,8,10,16) -79.8099 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,11) -51.8436 calculate D2E/DX2 analytically ! ! D29 D(6,8,14,15) 70.68 calculate D2E/DX2 analytically ! ! D30 D(6,8,14,16) -174.0387 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,11) -175.2901 calculate D2E/DX2 analytically ! ! D32 D(9,8,14,15) -52.7665 calculate D2E/DX2 analytically ! ! D33 D(9,8,14,16) 62.5147 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,11) 69.6613 calculate D2E/DX2 analytically ! ! D35 D(10,8,14,15) -167.815 calculate D2E/DX2 analytically ! ! D36 D(10,8,14,16) -52.5338 calculate D2E/DX2 analytically ! ! D37 D(8,10,16,14) -48.6148 calculate D2E/DX2 analytically ! ! D38 D(1,11,14,8) 0.0013 calculate D2E/DX2 analytically ! ! D39 D(1,11,14,15) -103.1722 calculate D2E/DX2 analytically ! ! D40 D(1,11,14,16) 102.298 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,8) -102.2979 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 154.5287 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0012 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) 103.1815 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,15) 0.0081 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,16) -154.5217 calculate D2E/DX2 analytically ! ! D47 D(11,14,16,10) -90.7032 calculate D2E/DX2 analytically ! ! D48 D(15,14,16,10) 113.6134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869490 -0.313783 0.677140 2 1 0 -2.951606 -0.219491 0.510755 3 1 0 -1.524872 -1.335200 0.899892 4 6 0 -1.129671 0.790642 1.054466 5 1 0 -1.632503 1.760609 1.197244 6 6 0 0.267491 0.760064 1.054651 7 1 0 0.812254 1.707082 1.197615 8 6 0 0.958372 -0.375699 0.677461 9 1 0 2.043617 -0.328864 0.511345 10 1 0 0.569262 -1.381074 0.899990 11 6 0 -1.151468 -0.548146 -1.302943 12 1 0 -1.722032 -1.483570 -1.402544 13 1 0 -1.681696 0.361371 -1.620483 14 6 0 0.231046 -0.578410 -1.302935 15 1 0 0.800691 0.307009 -1.620318 16 1 0 0.760131 -1.537905 -1.402510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098886 0.000000 3 H 1.100760 1.852513 0.000000 4 C 1.381833 2.153006 2.167783 0.000000 5 H 2.151691 2.476306 3.111918 1.101844 0.000000 6 C 2.421229 3.408509 2.761638 1.397497 2.152069 7 H 3.398021 4.283702 3.847893 2.152076 2.445344 8 C 2.828540 3.916647 2.671445 2.421242 3.398032 9 H 3.916646 4.996420 3.727974 3.408523 4.283715 10 H 2.671382 3.727907 2.094637 2.761628 3.847896 11 C 2.119248 2.576434 2.368833 2.711127 3.436958 12 H 2.390655 2.602012 2.315621 3.399975 4.158318 13 H 2.402118 2.547989 3.042242 2.764843 3.146406 14 C 2.898789 3.680703 2.916921 3.046834 3.898041 15 H 3.576809 4.347231 3.802178 3.333868 3.996504 16 H 3.569078 4.379017 3.250135 3.876882 4.833591 6 7 8 9 10 6 C 0.000000 7 H 1.101839 0.000000 8 C 1.381864 2.151718 0.000000 9 H 2.153037 2.476347 1.098883 0.000000 10 H 2.167823 3.111966 1.100774 1.852542 0.000000 11 C 3.046819 3.898083 2.898822 3.680801 2.916779 12 H 3.876841 4.833601 3.569085 4.379090 3.249954 13 H 3.333860 3.996549 3.576840 4.347306 3.802067 14 C 2.711282 3.437154 2.119449 2.576683 2.368869 15 H 2.764963 3.146599 2.402238 2.548174 3.042226 16 H 3.400146 4.158522 2.390879 2.602298 2.315714 11 12 13 14 15 11 C 0.000000 12 H 1.100219 0.000000 13 H 1.099633 1.858206 0.000000 14 C 1.382846 2.154936 2.154671 0.000000 15 H 2.154749 3.101247 2.482983 1.099634 0.000000 16 H 2.154935 2.482757 3.101174 1.100216 1.858170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383465 1.414321 0.512354 2 1 0 0.271686 2.498235 0.370279 3 1 0 0.089299 1.047339 1.507575 4 6 0 1.254819 0.699004 -0.286724 5 1 0 1.842587 1.223060 -1.057409 6 6 0 1.255160 -0.698493 -0.286717 7 1 0 1.843216 -1.222284 -1.057355 8 6 0 0.384097 -1.414219 0.512365 9 1 0 0.272821 -2.498185 0.370311 10 1 0 0.089634 -1.047297 1.507535 11 6 0 -1.456074 0.691152 -0.252062 12 1 0 -2.000834 1.240995 0.529853 13 1 0 -1.300908 1.241229 -1.191494 14 6 0 -1.455893 -0.691694 -0.252133 15 1 0 -1.300460 -1.241754 -1.191532 16 1 0 -2.000490 -1.241762 0.529733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762454 3.8584587 2.4542304 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2000365024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\part2\ts_guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654649878 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17081 -1.10553 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169123 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897615 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890066 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165131 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165121 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878536 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169150 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890062 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212143 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891993 0.000000 0.000000 0.000000 14 C 0.000000 4.212165 0.000000 0.000000 15 H 0.000000 0.000000 0.891985 0.000000 16 H 0.000000 0.000000 0.000000 0.895384 Mulliken charges: 1 1 C -0.169123 2 H 0.102385 3 H 0.109934 4 C -0.165131 5 H 0.121461 6 C -0.165121 7 H 0.121464 8 C -0.169150 9 H 0.102391 10 H 0.109938 11 C -0.212143 12 H 0.104623 13 H 0.108007 14 C -0.212165 15 H 0.108015 16 H 0.104616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043197 4 C -0.043670 6 C -0.043657 8 C 0.043179 11 C 0.000487 14 C 0.000465 APT charges: 1 1 C -0.032793 2 H 0.067357 3 H 0.044916 4 C -0.168994 5 H 0.101524 6 C -0.168956 7 H 0.101525 8 C -0.032829 9 H 0.067356 10 H 0.044915 11 C -0.129129 12 H 0.064641 13 H 0.052451 14 C -0.129122 15 H 0.052464 16 H 0.064636 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079480 4 C -0.067470 6 C -0.067430 8 C 0.079442 11 C -0.012037 14 C -0.012023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= 0.0000 Z= 0.1268 Tot= 0.5603 N-N= 1.422000365024D+02 E-N=-2.403676548847D+02 KE=-2.140089431452D+01 Exact polarizability: 66.747 -0.001 74.364 -8.399 -0.002 41.030 Approx polarizability: 55.331 0.000 63.272 -7.308 -0.002 28.367 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 --- -955.8279 -4.2092 -2.4366 -0.0201 -0.0032 0.0561 Low frequencies --- 1.3808 147.1097 246.6968 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3309207 1.4067275 1.2375433 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 -- -955.8279 147.1096 246.6968 Red. masses -- 6.2272 1.9527 4.8555 Frc consts -- 3.3520 0.0249 0.1741 IR Inten -- 5.6386 0.2694 0.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 2 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 3 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 5 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 7 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 8 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 10 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 11 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 12 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 13 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.20 -0.27 -0.02 14 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 15 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 16 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 4 5 6 A A A Frequencies -- 272.4092 389.6359 422.0401 Red. masses -- 2.8229 2.8258 2.0643 Frc consts -- 0.1234 0.2528 0.2166 IR Inten -- 0.4661 0.0430 2.5005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 2 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 3 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 7 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 8 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 12 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 13 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 15 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 16 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 506.0452 629.6216 685.3674 Red. masses -- 3.5564 2.0823 1.0989 Frc consts -- 0.5366 0.4863 0.3041 IR Inten -- 0.8502 0.5519 1.2952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 0.01 2 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 3 1 -0.02 0.18 0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 4 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 5 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 0.06 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 0.01 9 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 11 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 13 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 14 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 16 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4172 816.7102 876.2743 Red. masses -- 1.1437 1.2524 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2728 0.3665 0.3667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 2 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 3 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 4 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 5 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 7 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 10 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 11 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 12 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 13 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 14 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 15 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 16 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.2394 923.2324 938.4967 Red. masses -- 1.2148 1.1522 1.0717 Frc consts -- 0.6009 0.5786 0.5562 IR Inten -- 2.2316 29.2675 0.9520 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 2 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 3 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 6 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 7 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 8 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 9 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 10 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 12 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 13 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.3572 992.5134 1046.3980 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6988 IR Inten -- 4.6366 2.4789 1.3677 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 2 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 0.27 0.06 0.16 3 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 4 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 5 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 6 6 0.11 -0.02 0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 7 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 8 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 9 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 10 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 13 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 15 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 19 20 21 A A A Frequencies -- 1088.5000 1100.6137 1101.0936 Red. masses -- 1.5750 1.2073 1.3598 Frc consts -- 1.0995 0.8617 0.9713 IR Inten -- 0.1027 35.2250 0.1293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.05 -0.06 -0.01 -0.04 0.06 0.06 0.03 2 1 -0.21 0.11 0.36 0.25 0.04 0.12 -0.40 0.00 0.01 3 1 0.37 -0.22 -0.02 0.33 0.04 0.10 -0.26 -0.19 -0.15 4 6 -0.01 -0.06 0.08 0.00 -0.01 0.03 -0.02 -0.04 0.02 5 1 -0.01 -0.21 -0.02 -0.01 -0.05 -0.01 0.00 -0.14 -0.04 6 6 0.01 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 7 1 0.01 -0.21 0.02 -0.01 0.04 0.00 0.00 -0.14 0.04 8 6 0.04 0.09 0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 9 1 0.21 0.11 -0.36 0.28 -0.04 0.12 0.37 0.00 -0.02 10 1 -0.37 -0.22 0.02 0.35 -0.06 0.11 0.22 -0.18 0.14 11 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 0.08 0.01 0.03 12 1 0.12 0.04 0.06 0.30 0.09 0.15 -0.29 -0.10 -0.14 13 1 0.20 0.01 0.04 0.34 0.10 0.11 -0.32 -0.05 -0.08 14 6 0.04 -0.01 0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 15 1 -0.20 0.01 -0.04 0.36 -0.11 0.11 0.29 -0.03 0.07 16 1 -0.12 0.04 -0.06 0.32 -0.09 0.16 0.26 -0.09 0.12 22 23 24 A A A Frequencies -- 1170.6301 1208.3155 1268.0200 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0810 0.2402 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 2 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 3 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 4 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 7 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 8 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 13 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.7384 1370.8742 1393.0784 Red. masses -- 1.1964 1.2488 1.1026 Frc consts -- 1.2918 1.3827 1.2607 IR Inten -- 0.0221 0.4078 0.7277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 2 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 3 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 4 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 5 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 6 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 7 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 8 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 9 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 10 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 11 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 13 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 14 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 -0.07 -0.38 0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 16 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.6121 1484.1188 1540.7216 Red. masses -- 1.1157 1.8384 3.7989 Frc consts -- 1.2803 2.3858 5.3132 IR Inten -- 0.2972 0.9737 3.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 2 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 3 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 4 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 5 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 6 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 7 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.05 8 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 9 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 10 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.03 -0.08 11 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 12 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 13 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 14 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 15 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.7479 1720.4880 3144.6639 Red. masses -- 6.6527 8.8676 1.0978 Frc consts -- 11.1916 15.4654 6.3963 IR Inten -- 3.8904 0.0617 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 2 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 3 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.16 4 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 -0.01 0.01 0.05 0.04 -0.06 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 7 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 8 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 9 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 10 1 -0.06 0.21 0.09 0.12 -0.17 0.01 0.05 -0.06 -0.17 11 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 12 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 13 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 14 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 15 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.1888 3150.6586 3174.2062 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0279 0.7807 7.6445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.04 -0.30 0.02 0.04 -0.28 0.02 0.01 -0.05 0.01 3 1 -0.16 -0.18 0.52 -0.14 -0.16 0.46 0.00 0.00 0.01 4 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.14 0.12 -0.18 0.19 0.17 -0.24 0.04 0.03 -0.05 6 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.14 -0.13 -0.18 -0.18 0.16 0.24 0.03 -0.03 -0.04 8 6 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.00 0.00 9 1 0.04 0.31 0.02 -0.04 -0.27 -0.02 0.01 0.05 0.01 10 1 -0.16 0.18 0.53 0.13 -0.15 -0.45 0.00 0.00 0.02 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 12 1 0.03 -0.03 -0.04 -0.08 0.08 0.11 -0.28 0.30 0.40 13 1 0.00 0.02 -0.03 -0.02 -0.08 0.12 -0.05 -0.22 0.33 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 15 1 0.00 -0.01 -0.02 0.02 -0.08 -0.12 -0.05 0.22 0.33 16 1 0.02 0.02 -0.03 0.08 0.09 -0.11 -0.28 -0.30 0.40 37 38 39 A A A Frequencies -- 3174.5982 3183.4636 3187.2482 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4835 6.2886 IR Inten -- 12.3618 42.2179 18.2852 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 2 1 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 3 1 -0.08 -0.08 0.26 -0.07 -0.07 0.22 0.02 0.03 -0.06 4 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 0.04 0.04 -0.06 6 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 8 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 0.01 0.07 0.01 10 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 12 1 0.00 0.01 0.01 -0.05 0.05 0.07 -0.19 0.18 0.29 13 1 0.00 -0.02 0.03 0.01 0.02 -0.04 0.09 0.28 -0.49 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 15 1 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.09 -0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3195.9098 3197.8662 3198.5707 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3294 6.3562 6.3319 IR Inten -- 2.2408 4.4130 40.6836 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 2 1 -0.05 0.46 -0.07 -0.06 0.60 -0.09 0.04 -0.37 0.05 3 1 -0.07 -0.11 0.25 -0.08 -0.12 0.29 0.06 0.09 -0.21 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 8 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 9 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 -0.04 -0.36 -0.05 10 1 0.07 -0.11 -0.25 -0.08 0.13 0.29 -0.06 0.09 0.21 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 12 1 0.14 -0.14 -0.21 -0.04 0.04 0.05 0.18 -0.18 -0.27 13 1 -0.05 -0.16 0.29 0.01 0.02 -0.05 -0.06 -0.19 0.34 14 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 -0.29 0.01 -0.03 -0.06 0.06 -0.19 -0.34 16 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.18 -0.18 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.39488 467.73631 735.35933 X 0.99964 -0.00008 -0.02694 Y 0.00008 1.00000 -0.00001 Z 0.02694 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18518 0.11778 Rotational constants (GHZ): 4.37625 3.85846 2.45423 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.2 (Joules/Mol) 88.86860 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.66 354.94 391.94 560.60 607.22 (Kelvin) 728.09 905.88 986.09 1049.47 1175.06 1260.76 1318.26 1328.32 1350.29 1416.27 1428.00 1505.53 1566.11 1583.54 1584.23 1684.27 1738.49 1824.40 1947.73 1972.38 2004.33 2007.97 2135.31 2216.75 2431.17 2475.40 4524.46 4530.97 4533.09 4566.97 4567.53 4580.29 4585.73 4598.20 4601.01 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.990 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207914D-51 -51.682117 -119.002473 Total V=0 0.287702D+14 13.458942 30.990360 Vib (Bot) 0.527633D-64 -64.277668 -148.004800 Vib (Bot) 1 0.137949D+01 0.139719 0.321716 Vib (Bot) 2 0.792371D+00 -0.101071 -0.232725 Vib (Bot) 3 0.708579D+00 -0.149612 -0.344494 Vib (Bot) 4 0.460886D+00 -0.336406 -0.774604 Vib (Bot) 5 0.415400D+00 -0.381534 -0.878514 Vib (Bot) 6 0.323033D+00 -0.490753 -1.130001 Vib (V=0) 0.730116D+01 0.863392 1.988033 Vib (V=0) 1 0.196731D+01 0.293873 0.676667 Vib (V=0) 2 0.143694D+01 0.157438 0.362514 Vib (V=0) 3 0.136723D+01 0.135841 0.312785 Vib (V=0) 4 0.118001D+01 0.071886 0.165525 Vib (V=0) 5 0.115004D+01 0.060714 0.139800 Vib (V=0) 6 0.109527D+01 0.039522 0.091004 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129753 11.811694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014444 0.000017319 0.000031123 2 1 -0.000002935 -0.000001748 0.000003264 3 1 0.000003411 -0.000001506 -0.000004611 4 6 -0.000009072 0.000001154 0.000013528 5 1 -0.000000211 -0.000000613 -0.000002861 6 6 0.000031867 -0.000040471 -0.000001134 7 1 0.000001335 0.000000056 -0.000003856 8 6 -0.000012672 0.000041073 0.000034941 9 1 -0.000000409 -0.000002218 0.000001451 10 1 0.000002561 0.000010338 -0.000005980 11 6 -0.000019543 -0.000008951 -0.000043905 12 1 -0.000002728 -0.000002143 -0.000005329 13 1 -0.000001979 0.000003361 0.000001805 14 6 0.000029461 -0.000015951 -0.000022921 15 1 -0.000008320 0.000003349 0.000002529 16 1 0.000003677 -0.000003049 0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043905 RMS 0.000015756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040317 RMS 0.000008274 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 --- -0.08908 0.00161 0.00861 0.01103 0.01119 Eigenvalues --- 0.01398 0.01746 0.02157 0.02281 0.02641 Eigenvalues --- 0.02820 0.03044 0.03233 0.03474 0.04058 Eigenvalues --- 0.04529 0.04662 0.04785 0.05298 0.05374 Eigenvalues --- 0.05661 0.06251 0.06706 0.08428 0.11342 Eigenvalues --- 0.11596 0.11652 0.15534 0.31023 0.33512 Eigenvalues --- 0.34594 0.34670 0.35412 0.35998 0.36144 Eigenvalues --- 0.36439 0.37052 0.37118 0.46217 0.60107 Eigenvalues --- 0.60416 0.72303 Eigenvectors required to have negative eigenvalues: R4 R11 D46 D42 D4 1 -0.59095 -0.51907 0.17857 -0.16016 0.15527 R15 D21 D3 D24 R6 1 0.15164 -0.14370 0.14169 -0.13657 -0.13211 Angle between quadratic step and forces= 82.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009529 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R2 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R3 2.61129 0.00000 0.00000 0.00005 0.00005 2.61134 R4 4.00480 0.00004 0.00000 0.00003 0.00003 4.00483 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 2.64089 0.00001 0.00000 -0.00004 -0.00004 2.64085 R7 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R8 2.61134 -0.00004 0.00000 -0.00001 -0.00001 2.61134 R9 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R10 2.08016 -0.00001 0.00000 -0.00002 -0.00002 2.08015 R11 4.00518 0.00003 0.00000 -0.00035 -0.00035 4.00483 R12 4.37607 0.00000 0.00000 0.00001 0.00001 4.37608 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R15 2.61320 0.00003 0.00000 0.00013 0.00013 2.61333 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R17 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A2 2.09438 0.00000 0.00000 0.00001 0.00001 2.09438 A3 1.77385 0.00000 0.00000 0.00007 0.00007 1.77392 A4 2.11620 0.00000 0.00000 -0.00005 -0.00005 2.11615 A5 1.55118 -0.00001 0.00000 -0.00011 -0.00011 1.55107 A6 1.73364 0.00001 0.00000 0.00015 0.00015 1.73379 A7 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A8 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11507 A9 2.06632 0.00000 0.00000 0.00003 0.00003 2.06635 A10 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A11 2.11506 0.00001 0.00000 0.00000 0.00000 2.11507 A12 2.08823 -0.00001 0.00000 -0.00002 -0.00002 2.08820 A13 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A14 2.11620 0.00000 0.00000 -0.00005 -0.00005 2.11615 A15 1.73360 0.00001 0.00000 0.00019 0.00019 1.73379 A16 2.00269 0.00000 0.00000 -0.00004 -0.00004 2.00265 A17 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A18 1.55103 -0.00001 0.00000 0.00004 0.00004 1.55107 A19 1.40171 0.00001 0.00000 -0.00004 -0.00004 1.40167 A20 1.57370 0.00001 0.00000 0.00017 0.00017 1.57387 A21 1.58577 0.00001 0.00000 0.00001 0.00001 1.58578 A22 1.91893 -0.00001 0.00000 -0.00009 -0.00009 1.91884 A23 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A24 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A25 2.09460 0.00000 0.00000 -0.00004 -0.00004 2.09455 A26 1.91877 0.00000 0.00000 0.00007 0.00007 1.91884 A27 1.58570 0.00000 0.00000 0.00007 0.00007 1.58578 A28 1.57375 0.00000 0.00000 0.00013 0.00013 1.57387 A29 2.09472 -0.00001 0.00000 -0.00017 -0.00017 2.09455 A30 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A31 2.01193 0.00000 0.00000 0.00006 0.00006 2.01199 A32 1.38097 0.00000 0.00000 -0.00012 -0.00012 1.38085 D1 0.01130 0.00000 0.00000 -0.00008 -0.00008 0.01123 D2 -2.95122 0.00000 0.00000 -0.00003 -0.00003 -2.95126 D3 -2.71659 0.00000 0.00000 0.00008 0.00008 -2.71651 D4 0.60407 0.00000 0.00000 0.00012 0.00012 0.60419 D5 1.91928 0.00000 0.00000 0.00012 0.00012 1.91940 D6 -1.04325 0.00000 0.00000 0.00016 0.00016 -1.04308 D7 -1.09111 0.00000 0.00000 0.00007 0.00007 -1.09105 D8 0.92098 0.00000 0.00000 0.00007 0.00007 0.92105 D9 3.05935 0.00000 0.00000 0.00001 0.00001 3.05936 D10 0.91686 0.00000 0.00000 0.00004 0.00004 0.91690 D11 2.92895 0.00000 0.00000 0.00004 0.00004 2.92900 D12 -1.21586 0.00000 0.00000 -0.00002 -0.00002 -1.21588 D13 3.03755 0.00000 0.00000 -0.00002 -0.00002 3.03753 D14 -1.23354 0.00000 0.00000 -0.00002 -0.00002 -1.23356 D15 0.90483 -0.00001 0.00000 -0.00008 -0.00008 0.90475 D16 2.96477 0.00000 0.00000 -0.00010 -0.00010 2.96467 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D18 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D19 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D20 2.95121 0.00000 0.00000 0.00004 0.00004 2.95126 D21 -0.60395 0.00000 0.00000 -0.00024 -0.00024 -0.60419 D22 1.04316 0.00000 0.00000 -0.00008 -0.00008 1.04308 D23 -0.01134 0.00000 0.00000 0.00011 0.00011 -0.01123 D24 2.71669 0.00000 0.00000 -0.00017 -0.00017 2.71651 D25 -1.91939 0.00000 0.00000 -0.00001 -0.00001 -1.91940 D26 2.14194 0.00001 0.00000 0.00025 0.00025 2.14219 D27 -1.39295 0.00000 0.00000 -0.00001 -0.00001 -1.39295 D28 -0.90484 0.00000 0.00000 0.00010 0.00010 -0.90475 D29 1.23360 0.00000 0.00000 -0.00004 -0.00004 1.23356 D30 -3.03755 0.00000 0.00000 0.00002 0.00002 -3.03753 D31 -3.05939 0.00000 0.00000 0.00003 0.00003 -3.05936 D32 -0.92095 0.00000 0.00000 -0.00010 -0.00010 -0.92105 D33 1.09109 0.00000 0.00000 -0.00004 -0.00004 1.09105 D34 1.21582 0.00000 0.00000 0.00006 0.00006 1.21588 D35 -2.92892 0.00000 0.00000 -0.00007 -0.00007 -2.92900 D36 -0.91689 0.00000 0.00000 -0.00001 -0.00001 -0.91690 D37 -0.84849 0.00000 0.00000 0.00006 0.00006 -0.84843 D38 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D39 -1.80069 0.00000 0.00000 -0.00008 -0.00008 -1.80077 D40 1.78544 0.00000 0.00000 0.00018 0.00018 1.78562 D41 -1.78543 0.00000 0.00000 -0.00019 -0.00019 -1.78562 D42 2.69703 0.00000 0.00000 -0.00024 -0.00024 2.69679 D43 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D44 1.80086 -0.00001 0.00000 -0.00009 -0.00009 1.80077 D45 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D46 -2.69691 0.00000 0.00000 0.00012 0.00012 -2.69679 D47 -1.58307 0.00000 0.00000 -0.00015 -0.00015 -1.58322 D48 1.98293 0.00000 0.00000 0.00015 0.00015 1.98308 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-4.984321D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1192 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R12 R(10,16) 2.3157 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3828 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7435 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9988 -DE/DX = 0.0 ! ! A3 A(2,1,11) 101.634 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.2494 -DE/DX = 0.0 ! ! A5 A(3,1,11) 88.8761 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.3301 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.6462 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.1854 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3913 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3923 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.1842 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6465 -DE/DX = 0.0 ! ! A13 A(6,8,9) 119.9994 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.2494 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.3281 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7454 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.6384 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.8674 -DE/DX = 0.0 ! ! A19 A(8,10,16) 80.312 -DE/DX = 0.0 ! ! A20 A(1,11,12) 90.1663 -DE/DX = 0.0 ! ! A21 A(1,11,13) 90.8577 -DE/DX = 0.0 ! ! A22 A(1,11,14) 109.9465 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.2787 -DE/DX = 0.0 ! ! A24 A(12,11,14) 119.9907 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.0115 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.9377 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.8542 -DE/DX = 0.0 ! ! A28 A(8,14,16) 90.1691 -DE/DX = 0.0 ! ! A29 A(11,14,15) 120.0187 -DE/DX = 0.0 ! ! A30 A(11,14,16) 119.9909 -DE/DX = 0.0 ! ! A31 A(15,14,16) 115.2753 -DE/DX = 0.0 ! ! A32 A(10,16,14) 79.1238 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.6477 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -169.0927 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -155.6491 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 34.6105 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 109.9667 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -59.7737 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -62.5162 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 52.7685 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 175.2879 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 52.532 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 167.8166 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -69.6639 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 174.0385 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -70.6768 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 51.8427 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.8686 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.002 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.003 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.8636 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 169.092 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -34.6038 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.7688 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.6495 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 155.6547 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9727 -DE/DX = 0.0 ! ! D26 D(6,8,10,16) 122.724 -DE/DX = 0.0 ! ! D27 D(9,8,10,16) -79.8099 -DE/DX = 0.0 ! ! D28 D(6,8,14,11) -51.8436 -DE/DX = 0.0 ! ! D29 D(6,8,14,15) 70.68 -DE/DX = 0.0 ! ! D30 D(6,8,14,16) -174.0387 -DE/DX = 0.0 ! ! D31 D(9,8,14,11) -175.2901 -DE/DX = 0.0 ! ! D32 D(9,8,14,15) -52.7665 -DE/DX = 0.0 ! ! D33 D(9,8,14,16) 62.5147 -DE/DX = 0.0 ! ! D34 D(10,8,14,11) 69.6613 -DE/DX = 0.0 ! ! D35 D(10,8,14,15) -167.815 -DE/DX = 0.0 ! ! D36 D(10,8,14,16) -52.5338 -DE/DX = 0.0 ! ! D37 D(8,10,16,14) -48.6148 -DE/DX = 0.0 ! ! D38 D(1,11,14,8) 0.0013 -DE/DX = 0.0 ! ! D39 D(1,11,14,15) -103.1722 -DE/DX = 0.0 ! ! D40 D(1,11,14,16) 102.298 -DE/DX = 0.0 ! ! D41 D(12,11,14,8) -102.2979 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 154.5287 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0012 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) 103.1815 -DE/DX = 0.0 ! ! D45 D(13,11,14,15) 0.0081 -DE/DX = 0.0 ! ! D46 D(13,11,14,16) -154.5217 -DE/DX = 0.0 ! ! D47 D(11,14,16,10) -90.7032 -DE/DX = 0.0 ! ! D48 D(15,14,16,10) 113.6134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RAM1|ZDO|C6H10|CEW213|16-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-1.8694898693,-0.3137832451,0.6771398972|H,-2.9 516060404,-0.2194909241,0.5107553473|H,-1.5248718351,-1.33520017,0.899 8919604|C,-1.1296714547,0.7906421809,1.0544660973|H,-1.6325033464,1.76 06089127,1.1972435703|C,0.2674905807,0.7600639574,1.0546505487|H,0.812 2544537,1.7070821595,1.1976150081|C,0.9583721467,-0.3756994536,0.67746 1487|H,2.0436165915,-0.3288639623,0.5113453957|H,0.569262302,-1.381073 7148,0.8999904313|C,-1.1514680732,-0.548145778,-1.3029433159|H,-1.7220 318119,-1.4835699065,-1.4025443179|H,-1.6816960814,0.3613710021,-1.620 4827769|C,0.2310463633,-0.5784102481,-1.3029348756|H,0.8006914073,0.30 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