Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2992. 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 09-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e \BoatTS_Twomoleculesetup_secondtrail.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.46908 1.03206 0.00475 C 2.38318 1.70543 0.32055 C 1.05694 1.08171 0.67915 C -0.0309 1.42057 -0.37636 C -1.35715 0.79685 -0.01777 C -2.44305 1.47021 0.29804 H 4.38569 1.52546 -0.25698 H 2.40334 2.78217 0.31626 H -1.37731 -0.27989 -0.01348 H -2.4618 2.54469 0.30431 H -3.35965 0.97681 0.55976 H 3.48783 -0.04241 -0.00153 H 0.72287 1.45005 1.64405 H 1.16232 0.00477 0.75511 H -0.13628 2.4975 -0.45232 H 0.30317 1.05223 -1.34126 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.12828 1.94955 -0.33495 C -2.45453 1.32583 0.02365 C -3.54042 1.9992 0.33946 C 2.3717 1.56105 0.04616 C 1.28581 2.23441 0.36197 C -0.04044 1.61069 0.72057 H -0.79421 1.58121 -1.29985 H -2.47469 0.24909 0.02794 H 1.30596 3.31116 0.35768 H 0.06494 0.53376 0.79653 H -0.37451 1.97903 1.68547 H -1.23366 3.02649 -0.41091 H -4.45703 1.5058 0.60118 H -3.55918 3.07368 0.34573 H 2.39046 0.48657 0.03989 H 3.28831 2.05445 -0.21556 Iteration 1 RMS(Cart)= 0.13557374 RMS(Int)= 0.97936041 Iteration 2 RMS(Cart)= 0.12660469 RMS(Int)= 0.93357538 Iteration 3 RMS(Cart)= 0.10758689 RMS(Int)= 0.89676777 Iteration 4 RMS(Cart)= 0.08746457 RMS(Int)= 0.86913385 Iteration 5 RMS(Cart)= 0.07113608 RMS(Int)= 0.84763765 Iteration 6 RMS(Cart)= 0.06456988 RMS(Int)= 0.83069588 Iteration 7 RMS(Cart)= 0.05881531 RMS(Int)= 0.81717122 Iteration 8 RMS(Cart)= 0.05428318 RMS(Int)= 0.80692017 Iteration 9 RMS(Cart)= 0.05078034 RMS(Int)= 0.79913830 Iteration 10 RMS(Cart)= 0.04796707 RMS(Int)= 0.79358140 Iteration 11 RMS(Cart)= 0.04523585 RMS(Int)= 0.79018546 Iteration 12 RMS(Cart)= 0.04255839 RMS(Int)= 0.78761211 Iteration 13 RMS(Cart)= 0.04543729 RMS(Int)= 0.77697657 Iteration 14 RMS(Cart)= 0.03970330 RMS(Int)= 0.77212836 Iteration 15 RMS(Cart)= 0.03786722 RMS(Int)= 0.77057723 Iteration 16 RMS(Cart)= 0.02359460 RMS(Int)= 0.77017979 Iteration 17 RMS(Cart)= 0.02512100 RMS(Int)= 0.77003730 Iteration 18 RMS(Cart)= 0.00984856 RMS(Int)= 0.76997523 Iteration 19 RMS(Cart)= 0.03008754 RMS(Int)= 0.76254553 Iteration 20 RMS(Cart)= 0.01355208 RMS(Int)= 0.75944179 Iteration 21 RMS(Cart)= 0.00713024 RMS(Int)= 0.75826740 Iteration 22 RMS(Cart)= 0.00390307 RMS(Int)= 0.75782480 Iteration 23 RMS(Cart)= 0.00214841 RMS(Int)= 0.75761725 Iteration 24 RMS(Cart)= 0.00127173 RMS(Int)= 0.75752987 Iteration 25 RMS(Cart)= 0.00075233 RMS(Int)= 0.75749708 Iteration 26 RMS(Cart)= 0.00044661 RMS(Int)= 0.75748711 Iteration 27 RMS(Cart)= 0.00026671 RMS(Int)= 0.75748576 Iteration 28 RMS(Cart)= 0.00016032 RMS(Int)= 0.75748711 Iteration 29 RMS(Cart)= 0.00009696 RMS(Int)= 0.75748892 Iteration 30 RMS(Cart)= 0.00005896 RMS(Int)= 0.75749046 Iteration 31 RMS(Cart)= 0.00003601 RMS(Int)= 0.75749158 Iteration 32 RMS(Cart)= 0.00002208 RMS(Int)= 0.75749234 Iteration 33 RMS(Cart)= 0.00001358 RMS(Int)= 0.75749283 Iteration 34 RMS(Cart)= 0.00000837 RMS(Int)= 0.75749314 Iteration 35 RMS(Cart)= 0.00000518 RMS(Int)= 0.75749333 Iteration 36 RMS(Cart)= 0.00000320 RMS(Int)= 0.75749344 Iteration 37 RMS(Cart)= 0.00000199 RMS(Int)= 0.75749351 Iteration 38 RMS(Cart)= 0.00000123 RMS(Int)= 0.75749355 Iteration 39 RMS(Cart)= 0.00000077 RMS(Int)= 0.75749358 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.75749359 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.75749360 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.75749360 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.75749361 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.75749361 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.75749361 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.75749361 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.75749361 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.75749361 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6452 0.1820 0.1580 0.8680 2 11.2166 7.0939 -4.1408 -4.1228 0.9956 3 2.0284 2.0398 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8513 2.6452 -0.1820 -0.2061 1.1320 6 2.0351 2.0351 0.0000 0.0000 7 2.9351 7.0939 4.1408 4.1588 1.0044 8 2.0513 2.0398 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8513 2.6450 -0.1820 -0.2063 1.1334 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0513 2.0398 -0.0115 -0.0115 1.0000 13 2.4872 2.6450 0.1820 0.1577 0.8666 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0398 0.0115 0.0115 1.0000 17 0.5128 1.0207 0.7153 0.5079 0.7101 18 2.1269 1.9151 -0.1038 -0.2118 2.0410 19 2.1262 2.3498 -0.1034 0.2235 -2.1623 20 2.5476 2.2512 -0.3284 -0.2963 0.9023 21 1.6624 1.7360 0.1235 0.0736 0.5959 22 2.0300 1.9938 -0.0749 -0.0362 0.4839 23 2.1782 2.1245 0.0000 -0.0537 24 2.0888 2.0686 -0.0363 -0.0202 0.5559 25 2.0161 2.0686 0.0363 0.0525 1.4441 26 1.9433 1.0207 -0.7153 -0.9226 1.2899 27 1.9193 1.9151 0.1038 -0.0043 -0.0410 28 1.9195 2.3498 0.1034 0.4303 4.1622 29 1.8907 2.2512 0.3284 0.3605 1.0977 30 1.9095 1.7360 -0.1235 -0.1734 1.4041 31 1.8802 1.9938 0.0749 0.1136 1.5161 32 1.9433 0.9872 -0.7153 -0.9561 1.3367 33 1.9095 1.7282 -0.1235 -0.1813 1.4676 34 1.8907 2.2778 0.3284 0.3871 1.1786 35 1.9195 2.2082 0.1034 0.2888 2.7933 36 1.9193 1.9317 0.1038 0.0123 0.1189 37 1.8802 2.0857 0.0749 0.2055 2.7434 38 2.1782 2.1620 0.0000 -0.0162 39 2.0161 2.0531 0.0363 0.0370 1.0178 40 2.0888 2.0531 -0.0363 -0.0357 0.9822 41 0.5128 0.9872 0.7153 0.4744 0.6633 42 1.6624 1.7282 0.1235 0.0658 0.5324 43 2.5476 2.2778 -0.3284 -0.2698 0.8214 44 2.1262 2.2082 -0.1034 0.0820 -0.7933 45 2.1269 1.9317 -0.1038 -0.1952 1.8811 46 2.0300 2.0857 -0.0749 0.0557 -0.7434 47 0.4686 1.0733 0.7660 0.6047 0.7894 48 -2.6536 -1.8434 0.7656 0.8102 1.0582 49 3.1257 -3.0397 -2.6562 -6.1654 2.3211 50 0.0035 0.3268 0.4850 0.3233 0.6665 51 -0.0201 -0.1567 -0.0494 -0.1365 2.7648 52 3.1408 -3.0733 -0.0497 -6.2142 124.9475 53 3.1416 3.1369 0.0000 -0.0047 54 0.4122 0.9007 0.3020 0.4886 1.6175 55 -2.3567 -1.5832 0.6639 0.7735 1.1652 56 2.3567 1.5531 -0.6639 -0.8036 1.2105 57 -0.3727 -0.6831 -0.3618 -0.3103 0.8577 58 3.1416 3.1162 0.0000 -0.0254 59 -0.4122 -0.7524 -0.3020 -0.3402 1.1264 60 -3.1416 -2.9885 3.1416 0.1530 0.0487 61 0.3727 0.8107 0.3618 0.4380 1.2106 62 -2.0006 -1.0733 0.7660 0.9273 1.2106 63 2.1868 3.0397 -2.6562 0.8530 -0.3211 64 0.1189 0.1567 -0.0494 0.0378 -0.7648 65 1.1223 1.8434 0.7656 0.7211 0.9418 66 -0.9735 -0.3268 0.4850 0.6467 1.3335 67 -3.0414 3.0733 -0.0497 6.1147 -122.9476 68 3.1416 -3.1369 0.0000 -6.2785 69 -1.0163 -0.9007 0.3020 0.1155 0.3825 70 1.0290 1.5832 0.6639 0.5542 0.8348 71 -1.0290 -1.5531 -0.6639 -0.5241 0.7895 72 1.0964 0.6831 -0.3618 -0.4133 1.1423 73 3.1416 -3.1162 0.0000 -6.2578 74 1.0163 0.7524 -0.3020 -0.2639 0.8736 75 3.1416 2.9885 -3.1416 -0.1530 0.0487 76 -1.0964 -0.8107 0.3618 0.2856 0.7894 77 2.0006 1.1273 -0.7660 -0.8733 1.1401 78 -1.1223 -1.8240 -0.7656 -0.7016 0.9164 79 -0.1189 -0.1853 0.0494 -0.0664 -1.3449 80 3.0414 -3.1365 0.0497 -6.1779 -124.2183 81 -2.1868 -2.9629 2.6562 -0.7762 -0.2922 82 0.9735 0.3690 -0.4850 -0.6045 1.2464 83 -0.4686 -1.1273 -0.7660 -0.6587 0.8599 84 0.0202 0.1853 0.0494 0.1651 3.3449 85 -3.1257 2.9629 2.6562 6.0886 2.2922 86 2.6536 1.8240 -0.7656 -0.8297 1.0836 87 -3.1408 3.1365 0.0497 6.2774 126.2184 88 -0.0035 -0.3690 -0.4850 -0.3655 0.7536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 1.3162 1.5088 estimate D2E/DX2 ! ! R2 R(1,6) 3.7539 5.9356 1.5532 estimate D2E/DX2 ! ! R3 R(1,7) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.3998 1.5088 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7539 1.5532 5.9356 estimate D2E/DX2 ! ! R8 R(3,13) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.3997 1.5088 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3997 1.3162 1.5088 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R16 R(6,11) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 58.4814 29.3786 111.3427 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.7248 121.8623 109.9689 estimate D2E/DX2 ! ! A3 A(2,1,12) 134.6324 121.8246 109.9779 estimate D2E/DX2 ! ! A4 A(6,1,7) 128.9862 145.9652 108.3307 estimate D2E/DX2 ! ! A5 A(6,1,12) 99.4665 95.2486 109.4043 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.2362 116.3127 107.7302 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.7259 124.8019 124.8019 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.5197 119.6774 115.5122 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.5197 115.5122 119.6774 estimate D2E/DX2 ! ! A10 A(2,3,4) 58.4814 111.3427 29.3786 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.7248 109.9689 121.8623 estimate D2E/DX2 ! ! A12 A(2,3,14) 134.6324 109.9779 121.8246 estimate D2E/DX2 ! ! A13 A(4,3,13) 128.9862 108.3307 145.9652 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.4665 109.4043 95.2486 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.2362 107.7302 116.3127 estimate D2E/DX2 ! ! A16 A(3,4,5) 56.561 111.3427 29.3786 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.0168 109.4043 95.2486 estimate D2E/DX2 ! ! A18 A(3,4,16) 130.5091 108.3307 145.9652 estimate D2E/DX2 ! ! A19 A(5,4,15) 126.5233 109.9779 121.8246 estimate D2E/DX2 ! ! A20 A(5,4,16) 110.6758 109.9689 121.8623 estimate D2E/DX2 ! ! A21 A(15,4,16) 119.503 107.7302 116.3127 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.8736 124.8019 124.8019 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.6319 115.5122 119.6774 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6319 119.6774 115.5122 estimate D2E/DX2 ! ! A25 A(1,6,5) 56.561 29.3786 111.3427 estimate D2E/DX2 ! ! A26 A(1,6,10) 99.0168 95.2486 109.4043 estimate D2E/DX2 ! ! A27 A(1,6,11) 130.5091 145.9652 108.3307 estimate D2E/DX2 ! ! A28 A(5,6,10) 126.5233 121.8246 109.9779 estimate D2E/DX2 ! ! A29 A(5,6,11) 110.6758 121.8623 109.9689 estimate D2E/DX2 ! ! A30 A(10,6,11) 119.503 116.3127 107.7302 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.4937 26.848 114.6261 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -105.6203 -152.0407 -64.3041 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -174.1637 179.0888 -125.2923 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 18.7223 0.2001 55.7775 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -8.9757 -1.1545 -6.8122 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -176.0897 179.9568 174.2576 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 179.7303 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 51.6081 23.6161 58.2281 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -90.7089 -135.0273 -58.955 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 88.9861 135.0273 58.955 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -39.1361 -21.3565 -62.8169 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 178.5469 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -43.1089 -23.6161 -58.2281 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -171.2311 -180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 46.4519 21.3565 62.8169 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.4937 -114.6261 -26.848 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 174.1637 125.2923 -179.0888 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.9757 6.8122 1.1545 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 105.6203 64.3041 152.0407 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -18.7223 -55.7775 -0.2001 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 176.0897 -174.2576 -179.9568 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -179.7303 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -51.6081 -58.2281 -23.6161 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 90.7089 58.955 135.0273 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -88.9861 -58.955 -135.0273 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 39.1361 62.8169 21.3565 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -178.5469 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 43.1089 58.2281 23.6161 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 171.2311 180.0 -180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -46.4519 -62.8169 -21.3565 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.5893 114.6261 26.848 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -104.5049 -64.3041 -152.0407 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -10.6167 -6.8122 -1.1545 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -179.711 174.2576 179.9568 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -169.7633 -125.2923 179.0888 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 21.1424 55.7775 0.2001 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.5893 -26.848 -114.6261 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 10.6167 1.1545 6.8122 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 169.7633 -179.0888 125.2923 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 104.5049 152.0407 64.3041 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 179.711 -179.9568 -174.2576 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.1424 -0.2001 -55.7775 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368109 1.040482 -0.070425 2 6 0 1.837818 1.688874 1.051079 3 6 0 0.997160 1.028019 1.954383 4 6 0 0.050068 1.459585 -1.652363 5 6 0 -0.761320 0.811195 -0.714138 6 6 0 -1.334833 1.446995 0.393051 7 1 0 3.065350 1.693514 -0.572996 8 1 0 1.910267 2.761930 1.106737 9 1 0 -0.807223 -0.264104 -0.751836 10 1 0 -1.366452 2.510189 0.578460 11 1 0 -2.056575 0.802305 0.871208 12 1 0 2.392803 0.017166 -0.413894 13 1 0 0.785726 1.672791 2.793869 14 1 0 0.693277 0.001716 2.096203 15 1 0 0.204398 2.524469 -1.741589 16 1 0 0.229688 0.823088 -2.505463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399783 0.000000 3 C 2.445302 1.399783 0.000000 4 C 2.837515 3.249188 3.753910 0.000000 5 C 3.203166 3.262182 3.203166 1.399652 0.000000 6 C 3.753910 3.249188 2.837515 2.470187 1.399652 7 H 1.079432 2.035799 3.332857 3.211180 3.929607 8 H 2.135115 1.076939 2.135115 3.573384 3.776021 9 H 3.499857 3.749782 3.499857 2.125324 1.076939 10 H 4.065469 3.341448 3.110732 2.843742 2.218913 11 H 4.530037 3.998082 3.248002 3.352368 2.047214 12 H 1.079702 2.291017 2.928886 3.017082 3.266362 13 H 3.332857 2.035799 1.079432 4.511721 3.929607 14 H 2.928886 2.291017 1.079702 4.073186 3.266363 15 H 3.110732 3.341448 4.065469 1.079702 2.218913 16 H 3.248002 3.998082 4.530037 1.079432 2.047214 6 7 8 9 10 6 C 0.000000 7 H 4.511721 0.000000 8 H 3.573384 2.301572 0.000000 9 H 2.125324 4.342933 4.471681 0.000000 10 H 1.079702 4.651202 3.328564 3.127160 0.000000 11 H 1.079432 5.395748 4.430739 2.309195 1.865165 12 H 4.073186 1.813222 3.174727 3.230090 4.618650 13 H 3.211181 4.066067 2.301572 4.342933 3.200179 14 H 3.017082 3.951397 3.174727 3.230090 3.583080 15 H 2.843742 3.200179 3.328564 3.127160 2.801856 16 H 3.352368 3.540204 4.430739 2.309195 3.860642 11 12 13 14 15 11 H 0.000000 12 H 4.697329 0.000000 13 H 3.540204 3.951397 0.000000 14 H 3.115002 3.031371 1.813222 0.000000 15 H 3.860642 3.583080 4.651202 4.618650 0.000000 16 H 4.077909 3.115002 5.395748 4.697329 1.865165 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004145 -1.417558 1.222651 2 6 0 -0.671319 -1.508468 0.000000 3 6 0 0.004145 -1.417558 -1.222651 4 6 0 0.004145 1.419929 1.235094 5 6 0 0.660748 1.469355 0.000000 6 6 0 0.004145 1.419929 -1.235094 7 1 0 -0.681302 -1.614067 2.033033 8 1 0 -1.746091 -1.440192 0.000000 9 1 0 1.733005 1.369047 0.000000 10 1 0 -1.059725 1.500156 -1.400928 11 1 0 0.686393 1.651269 -2.038955 12 1 0 1.043150 -1.398674 1.515686 13 1 0 -0.681302 -1.614067 -2.033033 14 1 0 1.043150 -1.398674 -1.515686 15 1 0 -1.059725 1.500156 1.400928 16 1 0 0.686393 1.651269 2.038955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3517343 2.5768227 1.8339891 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0559823451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.537246687 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18019 -11.17989 -11.17364 -11.17310 -11.17283 Alpha occ. eigenvalues -- -11.16769 -1.06178 -1.04520 -0.91358 -0.89474 Alpha occ. eigenvalues -- -0.75273 -0.74375 -0.63641 -0.63270 -0.61355 Alpha occ. eigenvalues -- -0.59975 -0.51813 -0.50940 -0.50319 -0.49329 Alpha occ. eigenvalues -- -0.44098 -0.34536 -0.22519 Alpha virt. eigenvalues -- 0.05873 0.20185 0.25954 0.28035 0.28421 Alpha virt. eigenvalues -- 0.30907 0.32354 0.32932 0.34426 0.37173 Alpha virt. eigenvalues -- 0.38595 0.40377 0.42500 0.51068 0.52167 Alpha virt. eigenvalues -- 0.57639 0.58135 0.85928 0.87588 0.92486 Alpha virt. eigenvalues -- 0.94420 0.95533 1.00774 1.01902 1.02865 Alpha virt. eigenvalues -- 1.05171 1.07047 1.10325 1.12164 1.13745 Alpha virt. eigenvalues -- 1.18301 1.26521 1.29456 1.30465 1.32843 Alpha virt. eigenvalues -- 1.33448 1.34774 1.38576 1.39298 1.40862 Alpha virt. eigenvalues -- 1.41124 1.47314 1.57582 1.58073 1.63357 Alpha virt. eigenvalues -- 1.71306 1.79402 1.83482 2.01812 2.15771 Alpha virt. eigenvalues -- 2.15901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265660 0.439731 -0.105139 0.074558 -0.006412 -0.006954 2 C 0.439731 5.178013 0.439731 -0.006410 -0.013465 -0.006410 3 C -0.105139 0.439731 5.265660 -0.006954 -0.006412 0.074558 4 C 0.074558 -0.006410 -0.006954 5.269249 0.432161 -0.092297 5 C -0.006412 -0.013465 -0.006412 0.432161 5.207276 0.432161 6 C -0.006954 -0.006410 0.074558 -0.092297 0.432161 5.269249 7 H 0.383394 -0.065796 0.004305 0.000028 0.000054 0.000003 8 H -0.039682 0.413692 -0.039682 0.000112 0.000058 0.000112 9 H 0.000114 0.000054 0.000114 -0.041269 0.409562 -0.041269 10 H 0.000046 0.000049 -0.000773 0.000067 -0.037435 0.392186 11 H 0.000009 0.000025 -0.000263 0.003557 -0.064712 0.388362 12 H 0.387857 -0.025047 -0.000545 -0.000678 -0.000021 0.000027 13 H 0.004305 -0.065796 0.383394 0.000003 0.000054 0.000028 14 H -0.000545 -0.025047 0.387857 0.000027 -0.000021 -0.000678 15 H -0.000773 0.000049 0.000046 0.392186 -0.037435 0.000067 16 H -0.000263 0.000025 0.000009 0.388362 -0.064712 0.003557 7 8 9 10 11 12 1 C 0.383394 -0.039682 0.000114 0.000046 0.000009 0.387857 2 C -0.065796 0.413692 0.000054 0.000049 0.000025 -0.025047 3 C 0.004305 -0.039682 0.000114 -0.000773 -0.000263 -0.000545 4 C 0.000028 0.000112 -0.041269 0.000067 0.003557 -0.000678 5 C 0.000054 0.000058 0.409562 -0.037435 -0.064712 -0.000021 6 C 0.000003 0.000112 -0.041269 0.392186 0.388362 0.000027 7 H 0.510394 -0.003173 0.000000 0.000000 0.000000 -0.026619 8 H -0.003173 0.437576 0.000003 0.000068 0.000000 0.001186 9 H 0.000000 0.000003 0.455083 0.001551 -0.002730 0.000102 10 H 0.000000 0.000068 0.001551 0.449425 -0.020982 0.000001 11 H 0.000000 0.000000 -0.002730 -0.020982 0.496446 0.000000 12 H -0.026619 0.001186 0.000102 0.000001 0.000000 0.435824 13 H -0.000131 -0.003173 0.000000 0.000051 -0.000006 0.000009 14 H 0.000009 0.001186 0.000102 0.000009 0.000091 0.000495 15 H 0.000051 0.000068 0.001551 0.000907 -0.000004 0.000009 16 H -0.000006 0.000000 -0.002730 -0.000004 -0.000113 0.000091 13 14 15 16 1 C 0.004305 -0.000545 -0.000773 -0.000263 2 C -0.065796 -0.025047 0.000049 0.000025 3 C 0.383394 0.387857 0.000046 0.000009 4 C 0.000003 0.000027 0.392186 0.388362 5 C 0.000054 -0.000021 -0.037435 -0.064712 6 C 0.000028 -0.000678 0.000067 0.003557 7 H -0.000131 0.000009 0.000051 -0.000006 8 H -0.003173 0.001186 0.000068 0.000000 9 H 0.000000 0.000102 0.001551 -0.002730 10 H 0.000051 0.000009 0.000907 -0.000004 11 H -0.000006 0.000091 -0.000004 -0.000113 12 H 0.000009 0.000495 0.000009 0.000091 13 H 0.510394 -0.026619 0.000000 0.000000 14 H -0.026619 0.435824 0.000001 0.000000 15 H 0.000000 0.000001 0.449425 -0.020982 16 H 0.000000 0.000000 -0.020982 0.496446 Mulliken charges: 1 1 C -0.395906 2 C -0.263398 3 C -0.395906 4 C -0.412702 5 C -0.250701 6 C -0.412702 7 H 0.197487 8 H 0.231650 9 H 0.219762 10 H 0.214834 11 H 0.200320 12 H 0.227310 13 H 0.197487 14 H 0.227310 15 H 0.214834 16 H 0.200320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028891 2 C -0.031747 3 C 0.028891 4 C 0.002452 5 C -0.030939 6 C 0.002452 Electronic spatial extent (au): = 717.2426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0466 Y= -0.0853 Z= 0.0000 Tot= 0.0972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5452 YY= -43.1386 ZZ= -37.0826 XY= -0.0355 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7103 YY= -4.8832 ZZ= 1.1728 XY= -0.0355 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4207 YYY= 0.7725 ZZZ= 0.0000 XYY= -0.5282 XXY= -0.0693 XXZ= 0.0000 XZZ= 1.3130 YZZ= -0.4663 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8063 YYYY= -612.6121 ZZZZ= -335.6057 XXXY= -36.7574 XXXZ= 0.0000 YYYX= -43.2567 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.1590 XXZZ= -67.3190 YYZZ= -138.8193 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3902 N-N= 2.120559823451D+02 E-N=-9.618160535309D+02 KE= 2.305837493104D+02 Symmetry A' KE= 1.500717057823D+02 Symmetry A" KE= 8.051204352814D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000999941 0.048188353 -0.012433368 2 6 -0.024413585 -0.074754691 -0.016989968 3 6 -0.012190778 0.048086623 0.004094813 4 6 -0.001437825 -0.035584970 0.012759190 5 6 0.018608867 0.052895265 0.012925188 6 6 0.011516003 -0.035467213 -0.006372818 7 1 -0.001375719 -0.008256241 -0.013306925 8 1 0.008549901 -0.005858479 0.005752876 9 1 -0.007955725 0.003365262 -0.005365919 10 1 0.002198196 -0.008059148 -0.006274672 11 1 0.002698969 0.011886562 0.015008257 12 1 -0.007647607 0.003918414 0.019628770 13 1 -0.012818836 -0.008360265 0.003593857 14 1 0.015362468 0.004127586 -0.014355699 15 1 -0.004963513 -0.008124252 0.004302734 16 1 0.014869124 0.011997194 -0.002966316 ------------------------------------------------------------------- Cartesian Forces: Max 0.074754691 RMS 0.020526573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032640556 RMS 0.010020111 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00479 0.01032 0.01075 0.01871 0.02116 Eigenvalues --- 0.02125 0.02359 0.02365 0.02583 0.02584 Eigenvalues --- 0.02942 0.03101 0.03488 0.03737 0.06658 Eigenvalues --- 0.06758 0.10237 0.10277 0.10590 0.10928 Eigenvalues --- 0.11616 0.11841 0.12979 0.13273 0.15564 Eigenvalues --- 0.15711 0.17185 0.21459 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.41611 0.43388 Eigenvalues --- 0.45665 0.456671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D9 D25 1 0.24167 0.24167 0.22880 0.22880 0.22794 D10 D30 D15 D11 D26 1 0.22794 0.22478 0.22478 0.22433 0.22433 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03926 -0.03926 0.00000 0.01871 2 R2 -0.65277 0.65277 -0.01823 0.01032 3 R3 0.00171 -0.00171 -0.00419 0.01075 4 R4 0.00142 -0.00142 0.00000 0.00479 5 R5 -0.03926 0.03926 -0.00479 0.02116 6 R6 0.00000 0.00000 -0.00345 0.02125 7 R7 0.65277 -0.65277 0.00583 0.02359 8 R8 -0.00171 0.00171 0.00000 0.02365 9 R9 -0.00142 0.00142 0.00000 0.02583 10 R10 -0.04023 0.04023 -0.00034 0.02584 11 R11 -0.00142 0.00142 -0.00566 0.02942 12 R12 -0.00171 0.00171 0.00045 0.03101 13 R13 0.04023 -0.04023 0.00000 0.03488 14 R14 0.00000 0.00000 0.00000 0.03737 15 R15 0.00142 -0.00142 0.01899 0.06658 16 R16 0.00171 -0.00171 0.00000 0.06758 17 A1 0.08250 -0.08250 0.00000 0.10237 18 A2 0.00221 -0.00221 -0.00013 0.10277 19 A3 -0.00463 0.00463 0.00693 0.10590 20 A4 -0.01909 0.01909 0.00000 0.10928 21 A5 -0.00969 0.00969 -0.00646 0.11616 22 A6 -0.01086 0.01086 0.00000 0.11841 23 A7 0.00000 0.00000 -0.01778 0.12979 24 A8 0.00295 -0.00295 -0.00022 0.13273 25 A9 -0.00295 0.00295 0.00000 0.15564 26 A10 -0.08250 0.08250 0.00000 0.15711 27 A11 -0.00221 0.00221 0.00000 0.17185 28 A12 0.00463 -0.00463 0.02946 0.21459 29 A13 0.01909 -0.01909 0.00000 0.36030 30 A14 0.00969 -0.00969 -0.00717 0.36030 31 A15 0.01086 -0.01086 0.00000 0.36030 32 A16 -0.08550 0.08550 -0.00642 0.36030 33 A17 -0.00198 0.00198 0.00000 0.36063 34 A18 0.01959 -0.01959 -0.00159 0.36063 35 A19 0.00633 -0.00633 0.00000 0.36063 36 A20 0.00273 -0.00273 0.00022 0.36063 37 A21 0.01193 -0.01193 -0.00248 0.36367 38 A22 0.00000 0.00000 -0.00142 0.36367 39 A23 -0.00078 0.00078 -0.00450 0.41611 40 A24 0.00078 -0.00078 0.00000 0.43388 41 A25 0.08550 -0.08550 0.00000 0.45665 42 A26 0.00198 -0.00198 -0.00040 0.45667 43 A27 -0.01959 0.01959 0.000001000.00000 44 A28 -0.00633 0.00633 0.000001000.00000 45 A29 -0.00273 0.00273 0.000001000.00000 46 A30 -0.01193 0.01193 0.000001000.00000 47 D1 0.07505 -0.07505 0.000001000.00000 48 D2 0.07541 -0.07541 0.000001000.00000 49 D3 0.05281 -0.05281 0.000001000.00000 50 D4 0.05318 -0.05318 0.000001000.00000 51 D5 -0.01722 0.01722 0.000001000.00000 52 D6 -0.01685 0.01685 0.000001000.00000 53 D7 -0.00121 0.00121 0.000001000.00000 54 D8 0.03511 -0.03511 0.000001000.00000 55 D9 0.08131 -0.08131 0.000001000.00000 56 D10 -0.08198 0.08198 0.000001000.00000 57 D11 -0.04566 0.04566 0.000001000.00000 58 D12 0.00055 -0.00055 0.000001000.00000 59 D13 -0.03430 0.03430 0.000001000.00000 60 D14 0.00202 -0.00202 0.000001000.00000 61 D15 0.04823 -0.04823 0.000001000.00000 62 D16 0.07505 -0.07505 0.000001000.00000 63 D17 0.05281 -0.05281 0.000001000.00000 64 D18 -0.01722 0.01722 0.000001000.00000 65 D19 0.07541 -0.07541 0.000001000.00000 66 D20 0.05318 -0.05318 0.000001000.00000 67 D21 -0.01685 0.01685 0.000001000.00000 68 D22 -0.00121 0.00121 0.000001000.00000 69 D23 0.03511 -0.03511 0.000001000.00000 70 D24 0.08131 -0.08131 0.000001000.00000 71 D25 -0.08198 0.08198 0.000001000.00000 72 D26 -0.04566 0.04566 0.000001000.00000 73 D27 0.00055 -0.00055 0.000001000.00000 74 D28 -0.03430 0.03430 0.000001000.00000 75 D29 0.00202 -0.00202 0.000001000.00000 76 D30 0.04823 -0.04823 0.000001000.00000 77 D31 -0.07635 0.07635 0.000001000.00000 78 D32 -0.07643 0.07643 0.000001000.00000 79 D33 0.01262 -0.01262 0.000001000.00000 80 D34 0.01254 -0.01254 0.000001000.00000 81 D35 -0.05357 0.05357 0.000001000.00000 82 D36 -0.05365 0.05365 0.000001000.00000 83 D37 -0.07635 0.07635 0.000001000.00000 84 D38 0.01262 -0.01262 0.000001000.00000 85 D39 -0.05357 0.05357 0.000001000.00000 86 D40 -0.07643 0.07643 0.000001000.00000 87 D41 0.01254 -0.01254 0.000001000.00000 88 D42 -0.05365 0.05365 0.000001000.00000 RFO step: Lambda0=1.871154942D-02 Lambda=-2.32508402D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.06542364 RMS(Int)= 0.00063650 Iteration 2 RMS(Cart)= 0.00089460 RMS(Int)= 0.00031465 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00031465 ClnCor: largest displacement from symmetrization is 4.95D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64521 -0.00477 0.00000 -0.00577 -0.00490 2.64030 R2 7.09386 -0.02819 0.00000 -0.19092 -0.19501 6.89885 R3 2.03983 0.00031 0.00000 0.00020 0.00020 2.04003 R4 2.04034 -0.01013 0.00000 -0.00673 -0.00673 2.03361 R5 2.64521 -0.00477 0.00000 -0.00523 -0.00490 2.64030 R6 2.03512 -0.00496 0.00000 -0.00327 -0.00327 2.03185 R7 7.09386 -0.02819 0.00000 -0.19986 -0.19501 6.89885 R8 2.03983 0.00031 0.00000 0.00022 0.00020 2.04003 R9 2.04034 -0.01013 0.00000 -0.00671 -0.00673 2.03361 R10 2.64496 -0.00399 0.00000 -0.00484 -0.00684 2.63812 R11 2.04034 -0.00908 0.00000 -0.00601 -0.00574 2.03460 R12 2.03983 -0.00226 0.00000 -0.00148 0.00167 2.04150 R13 2.64496 -0.00399 0.00000 -0.00539 -0.00684 2.63812 R14 2.03512 -0.00283 0.00000 -0.00186 -0.00186 2.03326 R15 2.04034 -0.00908 0.00000 -0.00603 -0.00574 2.03460 R16 2.03983 -0.00226 0.00000 -0.00151 0.00167 2.04150 A1 1.02069 -0.01225 0.00000 -0.02294 -0.02400 0.99669 A2 1.91506 0.01833 0.00000 0.03790 0.03845 1.95351 A3 2.34978 -0.01912 0.00000 -0.03972 -0.04010 2.30968 A4 2.25123 0.00602 0.00000 0.00539 0.00576 2.25699 A5 1.73602 -0.00427 0.00000 -0.00819 -0.00821 1.72780 A6 1.99380 0.00159 0.00000 0.00423 0.00414 1.99794 A7 2.12452 0.03264 0.00000 0.02820 0.02832 2.15284 A8 2.06856 -0.01588 0.00000 -0.01447 -0.01439 2.05417 A9 2.06856 -0.01588 0.00000 -0.01443 -0.01439 2.05417 A10 1.02069 -0.01225 0.00000 -0.02181 -0.02400 0.99669 A11 1.91506 0.01833 0.00000 0.03793 0.03845 1.95351 A12 2.34978 -0.01912 0.00000 -0.03978 -0.04010 2.30968 A13 2.25123 0.00602 0.00000 0.00513 0.00576 2.25699 A14 1.73602 -0.00427 0.00000 -0.00832 -0.00821 1.72780 A15 1.99380 0.00159 0.00000 0.00408 0.00414 1.99794 A16 0.98718 -0.01040 0.00000 -0.01894 -0.01963 0.96754 A17 1.72817 -0.00157 0.00000 -0.00672 -0.00445 1.72372 A18 2.27781 0.00526 0.00000 0.00284 0.00499 2.28280 A19 2.20825 -0.00935 0.00000 -0.01878 -0.01735 2.19090 A20 1.93166 0.01525 0.00000 0.03493 0.03517 1.96683 A21 2.08572 -0.00398 0.00000 -0.00737 -0.01036 2.07536 A22 2.16200 0.02533 0.00000 0.01754 0.01616 2.17816 A23 2.05306 -0.01243 0.00000 -0.00936 -0.00884 2.04422 A24 2.05306 -0.01243 0.00000 -0.00937 -0.00884 2.04422 A25 0.98718 -0.01040 0.00000 -0.02011 -0.01963 0.96754 A26 1.72817 -0.00157 0.00000 -0.00674 -0.00445 1.72372 A27 2.27781 0.00526 0.00000 0.00311 0.00499 2.28280 A28 2.20825 -0.00935 0.00000 -0.01869 -0.01735 2.19090 A29 1.93166 0.01525 0.00000 0.03497 0.03517 1.96683 A30 2.08572 -0.00398 0.00000 -0.00721 -0.01036 2.07536 D1 1.07327 -0.00196 0.00000 -0.02326 -0.02176 1.05151 D2 -1.84342 -0.00423 0.00000 -0.01760 -0.01731 -1.86073 D3 -3.03973 -0.00420 0.00000 -0.03616 -0.03513 -3.07486 D4 0.32677 -0.00648 0.00000 -0.03049 -0.03068 0.29609 D5 -0.15666 0.00177 0.00000 -0.01988 -0.01855 -0.17521 D6 -3.07334 -0.00050 0.00000 -0.01421 -0.01410 -3.08745 D7 3.13689 0.00379 0.00000 0.00622 0.00634 -3.13996 D8 0.90073 0.01097 0.00000 0.01820 0.01837 0.91910 D9 -1.58317 0.01384 0.00000 0.03843 0.03822 -1.54495 D10 1.55310 -0.00880 0.00000 -0.02600 -0.02586 1.52724 D11 -0.68305 -0.00163 0.00000 -0.01401 -0.01382 -0.69687 D12 3.11623 0.00124 0.00000 0.00622 0.00603 3.12226 D13 -0.75239 -0.01182 0.00000 -0.02777 -0.02778 -0.78017 D14 -2.98855 -0.00464 0.00000 -0.01578 -0.01574 -3.00429 D15 0.81074 -0.00178 0.00000 0.00445 0.00411 0.81485 D16 -1.07327 0.00196 0.00000 0.02224 0.02176 -1.05151 D17 3.03973 0.00420 0.00000 0.03543 0.03513 3.07486 D18 0.15666 -0.00177 0.00000 0.02012 0.01855 0.17521 D19 1.84342 0.00423 0.00000 0.01657 0.01731 1.86073 D20 -0.32677 0.00648 0.00000 0.02976 0.03068 -0.29609 D21 3.07334 0.00050 0.00000 0.01445 0.01410 3.08745 D22 -3.13689 -0.00379 0.00000 -0.00620 -0.00634 3.13996 D23 -0.90073 -0.01097 0.00000 -0.01868 -0.01837 -0.91910 D24 1.58317 -0.01384 0.00000 -0.03955 -0.03822 1.54495 D25 -1.55310 0.00880 0.00000 0.02712 0.02586 -1.52724 D26 0.68305 0.00163 0.00000 0.01464 0.01382 0.69687 D27 -3.11623 -0.00124 0.00000 -0.00622 -0.00603 -3.12226 D28 0.75239 0.01182 0.00000 0.02824 0.02778 0.78017 D29 2.98855 0.00464 0.00000 0.01575 0.01574 3.00429 D30 -0.81074 0.00178 0.00000 -0.00511 -0.00411 -0.81485 D31 1.12730 -0.00260 0.00000 -0.02517 -0.02716 1.10014 D32 -1.82396 -0.00397 0.00000 -0.01646 -0.01664 -1.84059 D33 -0.18530 0.00135 0.00000 -0.01363 -0.01753 -0.20283 D34 -3.13655 -0.00002 0.00000 -0.00492 -0.00701 3.13963 D35 -2.96293 -0.00446 0.00000 -0.04052 -0.04051 -3.00344 D36 0.36901 -0.00583 0.00000 -0.03181 -0.02999 0.33902 D37 -1.12730 0.00260 0.00000 0.02622 0.02716 -1.10014 D38 0.18530 -0.00135 0.00000 0.01346 0.01753 0.20283 D39 2.96293 0.00446 0.00000 0.04126 0.04051 3.00344 D40 1.82396 0.00397 0.00000 0.01750 0.01664 1.84059 D41 3.13655 0.00002 0.00000 0.00475 0.00701 -3.13963 D42 -0.36901 0.00583 0.00000 0.03255 0.02999 -0.33902 Item Value Threshold Converged? Maximum Force 0.032641 0.000450 NO RMS Force 0.010020 0.000300 NO Maximum Displacement 0.191286 0.001800 NO RMS Displacement 0.065375 0.001200 NO Predicted change in Energy=-2.188690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311728 1.051335 -0.117282 2 6 0 1.781522 1.678793 1.012900 3 6 0 0.932656 1.038798 1.919524 4 6 0 0.111201 1.451762 -1.613519 5 6 0 -0.708889 0.817506 -0.678599 6 6 0 -1.276021 1.439152 0.435323 7 1 0 2.994830 1.693910 -0.651945 8 1 0 1.863139 2.749115 1.074749 9 1 0 -0.762219 -0.256275 -0.721316 10 1 0 -1.300557 2.500494 0.614655 11 1 0 -1.983270 0.805885 0.950933 12 1 0 2.322533 0.024117 -0.437880 13 1 0 0.686234 1.672924 2.757710 14 1 0 0.644871 0.008867 2.039924 15 1 0 0.262530 2.514704 -1.693929 16 1 0 0.330913 0.826922 -2.466973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397188 0.000000 3 C 2.459792 1.397188 0.000000 4 C 2.690983 3.120833 3.650715 0.000000 5 C 3.081214 3.131315 3.081214 1.396032 0.000000 6 C 3.650715 3.120833 2.690983 2.474328 1.396032 7 H 1.079535 2.060110 3.360683 3.049357 3.806091 8 H 2.122411 1.075210 2.122411 3.461098 3.663424 9 H 3.394680 3.636291 3.394680 2.115722 1.075952 10 H 3.960354 3.214500 2.970939 2.838602 2.203413 11 H 4.432644 3.865161 3.081402 3.373482 2.068709 12 H 1.076139 2.266144 2.918680 2.882757 3.142759 13 H 3.360683 2.060110 1.079535 4.414434 3.806091 14 H 2.918680 2.266144 1.076139 3.964140 3.142759 15 H 2.970939 3.214500 3.960354 1.076666 2.203413 16 H 3.081402 3.865161 4.432644 1.080315 2.068709 6 7 8 9 10 6 C 0.000000 7 H 4.414434 0.000000 8 H 3.461098 2.318546 0.000000 9 H 2.115722 4.233609 4.376154 0.000000 10 H 1.076666 4.550298 3.206630 3.110371 0.000000 11 H 1.080315 5.304648 4.311188 2.327137 1.857655 12 H 3.964140 1.812737 3.150350 3.110410 4.512988 13 H 3.049357 4.117743 2.318546 4.233609 3.037252 14 H 2.882757 3.950676 3.150350 3.110410 3.467606 15 H 2.838602 3.037252 3.206630 3.110371 2.788010 16 H 3.373482 3.338031 4.311188 2.327137 3.867683 11 12 13 14 15 11 H 0.000000 12 H 4.591286 0.000000 13 H 3.338031 3.950676 0.000000 14 H 2.954363 2.992374 1.812737 0.000000 15 H 3.867683 3.467606 4.550298 4.512988 0.000000 16 H 4.127706 2.954363 5.304648 4.591286 1.857655 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002862 -1.344389 1.229896 2 6 0 -0.652773 -1.442531 0.000000 3 6 0 0.002862 -1.344389 -1.229896 4 6 0 0.002862 1.346584 1.237164 5 6 0 0.646881 1.406334 0.000000 6 6 0 0.002862 1.346584 -1.237164 7 1 0 -0.667952 -1.512329 2.058871 8 1 0 -1.726411 -1.384394 0.000000 9 1 0 1.718857 1.313912 0.000000 10 1 0 -1.059407 1.425291 -1.394005 11 1 0 0.669048 1.546242 -2.063853 12 1 0 1.045414 -1.328539 1.496187 13 1 0 -0.667952 -1.512329 -2.058871 14 1 0 1.045414 -1.328539 -1.496187 15 1 0 -1.059407 1.425291 1.394005 16 1 0 0.669048 1.546242 2.063853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3416239 2.8275164 1.9473211 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4670209823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001098 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.559584321 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008872713 0.041630577 -0.011404782 2 6 -0.017385426 -0.060843496 -0.012145746 3 6 -0.014121857 0.041582860 -0.003652119 4 6 0.002682349 -0.031284186 0.015290349 5 6 0.012502497 0.041858427 0.008722779 6 6 0.015371576 -0.031168835 -0.003450861 7 1 -0.001820653 -0.007214967 -0.008826096 8 1 0.007899626 -0.003472543 0.005327275 9 1 -0.007342860 0.001893029 -0.004960024 10 1 0.001093107 -0.005334830 -0.005363434 11 1 0.003645634 0.010632009 0.010324060 12 1 -0.005062828 0.001758255 0.017012938 13 1 -0.008829678 -0.007278682 0.001525804 14 1 0.013905941 0.001930690 -0.011002771 15 1 -0.004543398 -0.005386069 0.002961338 16 1 0.010878681 0.010697761 -0.000358708 ------------------------------------------------------------------- Cartesian Forces: Max 0.060843496 RMS 0.017157299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027488688 RMS 0.008194480 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00370 0.00491 0.01038 0.01831 0.02098 Eigenvalues --- 0.02124 0.02359 0.02445 0.02559 0.02656 Eigenvalues --- 0.03027 0.03233 0.03447 0.03704 0.06693 Eigenvalues --- 0.06698 0.10176 0.10188 0.10372 0.11150 Eigenvalues --- 0.11612 0.12023 0.13003 0.13386 0.15582 Eigenvalues --- 0.15695 0.17328 0.21589 0.36030 0.36030 Eigenvalues --- 0.36030 0.36042 0.36062 0.36063 0.36063 Eigenvalues --- 0.36093 0.36367 0.36378 0.41273 0.43350 Eigenvalues --- 0.45665 0.456681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D37 D31 D33 1 0.63684 0.63684 -0.12333 0.12333 0.11266 D38 D1 D16 D18 D5 1 -0.11266 0.10410 -0.10410 -0.10285 0.10285 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03882 -0.03882 0.00000 0.01831 2 R2 -0.65419 0.65419 0.00000 0.00491 3 R3 0.00171 -0.00171 0.00025 0.01038 4 R4 0.00142 -0.00142 -0.01875 -0.00370 5 R5 -0.03882 0.03882 -0.00258 0.02098 6 R6 0.00000 0.00000 -0.00041 0.02124 7 R7 0.65419 -0.65419 0.00000 0.02359 8 R8 -0.00171 0.00171 0.00328 0.02445 9 R9 -0.00142 0.00142 0.00000 0.02559 10 R10 -0.03992 0.03992 0.00153 0.02656 11 R11 -0.00142 0.00142 -0.00186 0.03027 12 R12 -0.00171 0.00171 -0.00622 0.03233 13 R13 0.03992 -0.03992 0.00000 0.03447 14 R14 0.00000 0.00000 0.00000 0.03704 15 R15 0.00142 -0.00142 0.01558 0.06693 16 R16 0.00171 -0.00171 0.00000 0.06698 17 A1 0.08075 -0.08075 0.00000 0.10176 18 A2 0.00341 -0.00341 0.00066 0.10188 19 A3 -0.00413 0.00413 0.00525 0.10372 20 A4 -0.01959 0.01959 0.00000 0.11150 21 A5 -0.00686 0.00686 -0.00466 0.11612 22 A6 -0.01175 0.01175 0.00000 0.12023 23 A7 0.00000 0.00000 -0.01375 0.13003 24 A8 0.00287 -0.00287 -0.00130 0.13386 25 A9 -0.00287 0.00287 0.00000 0.15582 26 A10 -0.08075 0.08075 0.00000 0.15695 27 A11 -0.00341 0.00341 0.00000 0.17328 28 A12 0.00413 -0.00413 0.02248 0.21589 29 A13 0.01959 -0.01959 0.00000 0.36030 30 A14 0.00686 -0.00686 0.00001 0.36030 31 A15 0.01175 -0.01175 0.00000 0.36030 32 A16 -0.08317 0.08317 -0.00585 0.36042 33 A17 -0.00285 0.00285 -0.00251 0.36062 34 A18 0.02012 -0.02012 0.00000 0.36063 35 A19 0.00568 -0.00568 0.00000 0.36063 36 A20 0.00110 -0.00110 -0.00359 0.36093 37 A21 0.01241 -0.01241 0.00008 0.36367 38 A22 0.00000 0.00000 -0.00237 0.36378 39 A23 -0.00106 0.00106 -0.00388 0.41273 40 A24 0.00106 -0.00106 0.00000 0.43350 41 A25 0.08317 -0.08317 0.00000 0.45665 42 A26 0.00285 -0.00285 -0.00087 0.45668 43 A27 -0.02012 0.02012 0.000001000.00000 44 A28 -0.00568 0.00568 0.000001000.00000 45 A29 -0.00110 0.00110 0.000001000.00000 46 A30 -0.01241 0.01241 0.000001000.00000 47 D1 0.07354 -0.07354 0.000001000.00000 48 D2 0.07389 -0.07389 0.000001000.00000 49 D3 0.05280 -0.05280 0.000001000.00000 50 D4 0.05315 -0.05315 0.000001000.00000 51 D5 -0.01591 0.01591 0.000001000.00000 52 D6 -0.01556 0.01556 0.000001000.00000 53 D7 -0.00093 0.00093 0.000001000.00000 54 D8 0.03608 -0.03608 0.000001000.00000 55 D9 0.08129 -0.08129 0.000001000.00000 56 D10 -0.08161 0.08161 0.000001000.00000 57 D11 -0.04460 0.04460 0.000001000.00000 58 D12 0.00062 -0.00062 0.000001000.00000 59 D13 -0.03541 0.03541 0.000001000.00000 60 D14 0.00160 -0.00160 0.000001000.00000 61 D15 0.04682 -0.04682 0.000001000.00000 62 D16 0.07354 -0.07354 0.000001000.00000 63 D17 0.05280 -0.05280 0.000001000.00000 64 D18 -0.01591 0.01591 0.000001000.00000 65 D19 0.07389 -0.07389 0.000001000.00000 66 D20 0.05315 -0.05315 0.000001000.00000 67 D21 -0.01556 0.01556 0.000001000.00000 68 D22 -0.00093 0.00093 0.000001000.00000 69 D23 0.03608 -0.03608 0.000001000.00000 70 D24 0.08129 -0.08129 0.000001000.00000 71 D25 -0.08161 0.08161 0.000001000.00000 72 D26 -0.04460 0.04460 0.000001000.00000 73 D27 0.00062 -0.00062 0.000001000.00000 74 D28 -0.03541 0.03541 0.000001000.00000 75 D29 0.00160 -0.00160 0.000001000.00000 76 D30 0.04682 -0.04682 0.000001000.00000 77 D31 -0.07497 0.07497 0.000001000.00000 78 D32 -0.07508 0.07508 0.000001000.00000 79 D33 0.01187 -0.01187 0.000001000.00000 80 D34 0.01176 -0.01176 0.000001000.00000 81 D35 -0.05358 0.05358 0.000001000.00000 82 D36 -0.05369 0.05369 0.000001000.00000 83 D37 -0.07497 0.07497 0.000001000.00000 84 D38 0.01187 -0.01187 0.000001000.00000 85 D39 -0.05358 0.05358 0.000001000.00000 86 D40 -0.07508 0.07508 0.000001000.00000 87 D41 0.01176 -0.01176 0.000001000.00000 88 D42 -0.05369 0.05369 0.000001000.00000 RFO step: Lambda0=1.831180026D-02 Lambda=-2.45623376D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.05717443 RMS(Int)= 0.00125767 Iteration 2 RMS(Cart)= 0.00200931 RMS(Int)= 0.00030479 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00030479 ClnCor: largest displacement from symmetrization is 3.69D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64030 -0.00508 0.00000 -0.00650 -0.00596 2.63434 R2 6.89885 -0.02749 0.00000 -0.20174 -0.20469 6.69416 R3 2.04003 -0.00108 0.00000 -0.00370 -0.00370 2.03633 R4 2.03361 -0.00680 0.00000 -0.00110 -0.00110 2.03251 R5 2.64030 -0.00508 0.00000 -0.00610 -0.00596 2.63434 R6 2.03185 -0.00255 0.00000 0.00171 0.00171 2.03356 R7 6.89885 -0.02749 0.00000 -0.20849 -0.20469 6.69416 R8 2.04003 -0.00108 0.00000 -0.00368 -0.00370 2.03633 R9 2.03361 -0.00680 0.00000 -0.00109 -0.00110 2.03251 R10 2.63812 -0.00327 0.00000 -0.00515 -0.00686 2.63125 R11 2.03460 -0.00618 0.00000 -0.00096 -0.00075 2.03386 R12 2.04150 -0.00369 0.00000 -0.00373 -0.00129 2.04021 R13 2.63812 -0.00327 0.00000 -0.00556 -0.00686 2.63125 R14 2.03326 -0.00133 0.00000 0.00134 0.00134 2.03460 R15 2.03460 -0.00618 0.00000 -0.00098 -0.00075 2.03386 R16 2.04150 -0.00369 0.00000 -0.00375 -0.00129 2.04021 A1 0.99669 -0.00967 0.00000 -0.01749 -0.01838 0.97831 A2 1.95351 0.01436 0.00000 0.01823 0.01882 1.97233 A3 2.30968 -0.01570 0.00000 -0.02928 -0.02960 2.28008 A4 2.25699 0.00571 0.00000 0.01597 0.01612 2.27311 A5 1.72780 -0.00410 0.00000 -0.00456 -0.00454 1.72326 A6 1.99794 0.00180 0.00000 0.00875 0.00848 2.00642 A7 2.15284 0.02404 0.00000 0.00948 0.00943 2.16227 A8 2.05417 -0.01171 0.00000 -0.00564 -0.00553 2.04864 A9 2.05417 -0.01171 0.00000 -0.00561 -0.00553 2.04864 A10 0.99669 -0.00967 0.00000 -0.01665 -0.01838 0.97831 A11 1.95351 0.01436 0.00000 0.01826 0.01882 1.97233 A12 2.30968 -0.01570 0.00000 -0.02933 -0.02960 2.28008 A13 2.25699 0.00571 0.00000 0.01577 0.01612 2.27311 A14 1.72780 -0.00410 0.00000 -0.00463 -0.00454 1.72326 A15 1.99794 0.00180 0.00000 0.00862 0.00848 2.00642 A16 0.96754 -0.00818 0.00000 -0.01297 -0.01361 0.95393 A17 1.72372 -0.00167 0.00000 -0.00278 -0.00100 1.72272 A18 2.28280 0.00489 0.00000 0.01268 0.01421 2.29701 A19 2.19090 -0.00766 0.00000 -0.01171 -0.01054 2.18036 A20 1.96683 0.01204 0.00000 0.01713 0.01750 1.98433 A21 2.07536 -0.00311 0.00000 -0.00532 -0.00756 2.06781 A22 2.17816 0.01850 0.00000 0.00403 0.00267 2.18083 A23 2.04422 -0.00910 0.00000 -0.00327 -0.00277 2.04146 A24 2.04422 -0.00910 0.00000 -0.00328 -0.00277 2.04146 A25 0.96754 -0.00818 0.00000 -0.01383 -0.01361 0.95393 A26 1.72372 -0.00167 0.00000 -0.00281 -0.00100 1.72272 A27 2.28280 0.00489 0.00000 0.01289 0.01421 2.29701 A28 2.19090 -0.00766 0.00000 -0.01165 -0.01054 2.18036 A29 1.96683 0.01204 0.00000 0.01714 0.01750 1.98433 A30 2.07536 -0.00311 0.00000 -0.00519 -0.00756 2.06781 D1 1.05151 -0.00244 0.00000 -0.02900 -0.02810 1.02342 D2 -1.86073 -0.00386 0.00000 -0.01908 -0.01897 -1.87970 D3 -3.07486 -0.00347 0.00000 -0.02018 -0.01952 -3.09438 D4 0.29609 -0.00489 0.00000 -0.01026 -0.01040 0.28569 D5 -0.17521 0.00017 0.00000 -0.03000 -0.02899 -0.20419 D6 -3.08745 -0.00125 0.00000 -0.02008 -0.01987 -3.10731 D7 -3.13996 0.00293 0.00000 0.00250 0.00257 -3.13739 D8 0.91910 0.00859 0.00000 0.01045 0.01056 0.92967 D9 -1.54495 0.01056 0.00000 0.00756 0.00740 -1.53755 D10 1.52724 -0.00647 0.00000 0.00002 0.00021 1.52745 D11 -0.69687 -0.00081 0.00000 0.00797 0.00820 -0.68868 D12 3.12226 0.00116 0.00000 0.00508 0.00504 3.12729 D13 -0.78017 -0.00970 0.00000 -0.02363 -0.02371 -0.80389 D14 -3.00429 -0.00405 0.00000 -0.01567 -0.01572 -3.02001 D15 0.81485 -0.00207 0.00000 -0.01857 -0.01889 0.79596 D16 -1.05151 0.00244 0.00000 0.02824 0.02810 -1.02342 D17 3.07486 0.00347 0.00000 0.01964 0.01952 3.09438 D18 0.17521 -0.00017 0.00000 0.03017 0.02899 0.20419 D19 1.86073 0.00386 0.00000 0.01832 0.01897 1.87970 D20 -0.29609 0.00489 0.00000 0.00971 0.01040 -0.28569 D21 3.08745 0.00125 0.00000 0.02024 0.01987 3.10731 D22 3.13996 -0.00293 0.00000 -0.00249 -0.00257 3.13739 D23 -0.91910 -0.00859 0.00000 -0.01083 -0.01056 -0.92967 D24 1.54495 -0.01056 0.00000 -0.00840 -0.00740 1.53755 D25 -1.52724 0.00647 0.00000 0.00082 -0.00021 -1.52745 D26 0.69687 0.00081 0.00000 -0.00751 -0.00820 0.68868 D27 -3.12226 -0.00116 0.00000 -0.00508 -0.00504 -3.12729 D28 0.78017 0.00970 0.00000 0.02399 0.02371 0.80389 D29 3.00429 0.00405 0.00000 0.01566 0.01572 3.02001 D30 -0.81485 0.00207 0.00000 0.01809 0.01889 -0.79596 D31 1.10014 -0.00317 0.00000 -0.03423 -0.03582 1.06432 D32 -1.84059 -0.00373 0.00000 -0.01874 -0.01897 -1.85956 D33 -0.20283 0.00002 0.00000 -0.02858 -0.03139 -0.23422 D34 3.13963 -0.00053 0.00000 -0.01308 -0.01454 3.12509 D35 -3.00344 -0.00407 0.00000 -0.02860 -0.02861 -3.03204 D36 0.33902 -0.00463 0.00000 -0.01311 -0.01175 0.32726 D37 -1.10014 0.00317 0.00000 0.03501 0.03582 -1.06432 D38 0.20283 -0.00002 0.00000 0.02845 0.03139 0.23422 D39 3.00344 0.00407 0.00000 0.02915 0.02861 3.03204 D40 1.84059 0.00373 0.00000 0.01952 0.01897 1.85956 D41 -3.13963 0.00053 0.00000 0.01296 0.01454 -3.12509 D42 -0.33902 0.00463 0.00000 0.01366 0.01175 -0.32726 Item Value Threshold Converged? Maximum Force 0.027489 0.000450 NO RMS Force 0.008194 0.000300 NO Maximum Displacement 0.147441 0.001800 NO RMS Displacement 0.058545 0.001200 NO Predicted change in Energy=-1.701162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251300 1.061099 -0.158533 2 6 0 1.728879 1.677864 0.977251 3 6 0 0.871859 1.048559 1.878817 4 6 0 0.170176 1.444115 -1.570787 5 6 0 -0.661311 0.817307 -0.646386 6 6 0 -1.214402 1.431529 0.474149 7 1 0 2.930358 1.693416 -0.706463 8 1 0 1.819540 2.747997 1.045222 9 1 0 -0.724198 -0.256391 -0.695574 10 1 0 -1.235801 2.493600 0.647079 11 1 0 -1.916257 0.808784 1.008181 12 1 0 2.253483 0.027508 -0.456034 13 1 0 0.611677 1.672338 2.718088 14 1 0 0.602354 0.012499 1.982582 15 1 0 0.316721 2.507713 -1.645902 16 1 0 0.408935 0.829921 -2.425985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394033 0.000000 3 C 2.460449 1.394033 0.000000 4 C 2.544060 2.996113 3.542399 0.000000 5 C 2.963231 3.014924 2.963231 1.392400 0.000000 6 C 3.542399 2.996113 2.544060 2.469611 1.392400 7 H 1.077577 2.068498 3.367035 2.903070 3.697468 8 H 2.116853 1.076115 2.116853 3.356190 3.569835 9 H 3.298148 3.543624 3.298148 2.111309 1.076662 10 H 3.854990 3.092535 2.836821 2.827918 2.193867 11 H 4.335138 3.747436 2.930715 3.377563 2.076670 12 H 1.075556 2.247930 2.898786 2.754926 3.025895 13 H 3.367035 2.068498 1.077577 4.317576 3.697468 14 H 2.898786 2.247930 1.075556 3.855222 3.025895 15 H 2.836821 3.092535 3.854990 1.076270 2.193867 16 H 2.930715 3.747436 4.335138 1.079631 2.076670 6 7 8 9 10 6 C 0.000000 7 H 4.317576 0.000000 8 H 3.356190 2.326898 0.000000 9 H 2.111309 4.142179 4.304337 0.000000 10 H 1.076270 4.453005 3.091657 3.102725 0.000000 11 H 1.079631 5.216537 4.209287 2.336319 1.852571 12 H 3.855222 1.815523 3.137377 3.000760 4.412887 13 H 2.903070 4.135732 2.326898 4.142179 2.894257 14 H 2.754926 3.933961 3.137377 3.000760 3.364260 15 H 2.827918 2.894257 3.091657 3.102725 2.769167 16 H 3.377563 3.171743 4.209287 2.336319 3.862215 11 12 13 14 15 11 H 0.000000 12 H 4.487878 0.000000 13 H 3.171743 3.933961 0.000000 14 H 2.815480 2.945047 1.815523 0.000000 15 H 3.862215 3.364260 4.453005 4.412887 0.000000 16 H 4.147344 2.815480 5.216537 4.487878 1.852571 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002070 -1.271325 1.230224 2 6 0 -0.644612 -1.379391 0.000000 3 6 0 0.002070 -1.271325 -1.230224 4 6 0 0.002070 1.272731 1.234805 5 6 0 0.641151 1.347618 0.000000 6 6 0 0.002070 1.272731 -1.234805 7 1 0 -0.657232 -1.428962 2.067866 8 1 0 -1.719601 -1.330175 0.000000 9 1 0 1.714616 1.264718 0.000000 10 1 0 -1.060594 1.354408 -1.384583 11 1 0 0.655917 1.458175 -2.073672 12 1 0 1.049953 -1.264009 1.472523 13 1 0 -0.657232 -1.428962 -2.067866 14 1 0 1.049953 -1.264009 -1.472523 15 1 0 -1.060594 1.354408 1.384583 16 1 0 0.655917 1.458175 2.073672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3586369 3.0986516 2.0710250 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1468585221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001855 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.576136437 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.013414702 0.035994583 -0.011024208 2 6 -0.010913647 -0.050562958 -0.007700582 3 6 -0.015422972 0.035976326 -0.008058116 4 6 0.005551708 -0.027417010 0.015684143 5 6 0.006903128 0.034204338 0.004884470 6 6 0.016780646 -0.027314934 -0.000900310 7 1 -0.000795024 -0.006293900 -0.007730889 8 1 0.007210050 -0.003428738 0.004860650 9 1 -0.006763610 0.001997385 -0.004567185 10 1 0.000293758 -0.004682887 -0.005142177 11 1 0.003234910 0.009460013 0.008429712 12 1 -0.002796005 0.001745942 0.015381969 13 1 -0.007437200 -0.006354280 0.002079197 14 1 0.013233488 0.001891658 -0.008292609 15 1 -0.004638532 -0.004727724 0.002142512 16 1 0.008974002 0.009512185 -0.000046575 ------------------------------------------------------------------- Cartesian Forces: Max 0.050562958 RMS 0.014803963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024631349 RMS 0.007043332 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00312 0.00503 0.01001 0.01787 0.02096 Eigenvalues --- 0.02127 0.02310 0.02384 0.02493 0.02786 Eigenvalues --- 0.03013 0.03145 0.03388 0.03621 0.06701 Eigenvalues --- 0.06893 0.10167 0.10256 0.10398 0.11302 Eigenvalues --- 0.11707 0.12154 0.13075 0.13495 0.15565 Eigenvalues --- 0.15650 0.17417 0.21599 0.36030 0.36030 Eigenvalues --- 0.36030 0.36047 0.36062 0.36063 0.36063 Eigenvalues --- 0.36121 0.36367 0.36384 0.40998 0.43277 Eigenvalues --- 0.45666 0.456701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D33 D38 D18 1 0.55016 0.55016 0.19352 -0.19352 -0.18538 D5 D37 D31 D1 D16 1 0.18538 -0.16790 0.16790 0.13682 -0.13682 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03838 -0.03838 0.00000 0.01787 2 R2 -0.65522 0.65522 0.00000 0.00503 3 R3 0.00171 -0.00171 0.00111 0.01001 4 R4 0.00142 -0.00142 -0.01666 0.00312 5 R5 -0.03838 0.03838 -0.00175 0.02096 6 R6 0.00000 0.00000 -0.00016 0.02127 7 R7 0.65522 -0.65522 0.00000 0.02310 8 R8 -0.00171 0.00171 0.00267 0.02384 9 R9 -0.00142 0.00142 0.00000 0.02493 10 R10 -0.03945 0.03945 0.00366 0.02786 11 R11 -0.00142 0.00142 0.00012 0.03013 12 R12 -0.00171 0.00171 -0.00500 0.03145 13 R13 0.03945 -0.03945 0.00000 0.03388 14 R14 0.00000 0.00000 0.00000 0.03621 15 R15 0.00142 -0.00142 0.00000 0.06701 16 R16 0.00171 -0.00171 -0.01399 0.06893 17 A1 0.07874 -0.07874 0.00000 0.10167 18 A2 0.00325 -0.00325 -0.00118 0.10256 19 A3 -0.00402 0.00402 0.00342 0.10398 20 A4 -0.01923 0.01923 0.00000 0.11302 21 A5 -0.00429 0.00429 -0.00400 0.11707 22 A6 -0.01217 0.01217 0.00000 0.12154 23 A7 0.00000 0.00000 -0.01188 0.13075 24 A8 0.00306 -0.00306 -0.00066 0.13495 25 A9 -0.00306 0.00306 0.00000 0.15565 26 A10 -0.07874 0.07874 0.00000 0.15650 27 A11 -0.00325 0.00325 0.00000 0.17417 28 A12 0.00402 -0.00402 0.01850 0.21599 29 A13 0.01923 -0.01923 0.00000 0.36030 30 A14 0.00429 -0.00429 -0.00003 0.36030 31 A15 0.01217 -0.01217 0.00000 0.36030 32 A16 -0.08068 0.08068 -0.00551 0.36047 33 A17 -0.00380 0.00380 -0.00258 0.36062 34 A18 0.01975 -0.01975 0.00000 0.36063 35 A19 0.00556 -0.00556 0.00000 0.36063 36 A20 0.00076 -0.00076 0.00184 0.36121 37 A21 0.01266 -0.01266 0.00013 0.36367 38 A22 0.00000 0.00000 -0.00212 0.36384 39 A23 -0.00161 0.00161 -0.00308 0.40998 40 A24 0.00161 -0.00161 0.00000 0.43277 41 A25 0.08068 -0.08068 0.00000 0.45666 42 A26 0.00380 -0.00380 -0.00102 0.45670 43 A27 -0.01975 0.01975 0.000001000.00000 44 A28 -0.00556 0.00556 0.000001000.00000 45 A29 -0.00076 0.00076 0.000001000.00000 46 A30 -0.01266 0.01266 0.000001000.00000 47 D1 0.07290 -0.07290 0.000001000.00000 48 D2 0.07328 -0.07328 0.000001000.00000 49 D3 0.05250 -0.05250 0.000001000.00000 50 D4 0.05288 -0.05288 0.000001000.00000 51 D5 -0.01476 0.01476 0.000001000.00000 52 D6 -0.01438 0.01438 0.000001000.00000 53 D7 -0.00069 0.00069 0.000001000.00000 54 D8 0.03695 -0.03695 0.000001000.00000 55 D9 0.08170 -0.08170 0.000001000.00000 56 D10 -0.08178 0.08178 0.000001000.00000 57 D11 -0.04415 0.04415 0.000001000.00000 58 D12 0.00060 -0.00060 0.000001000.00000 59 D13 -0.03639 0.03639 0.000001000.00000 60 D14 0.00125 -0.00125 0.000001000.00000 61 D15 0.04600 -0.04600 0.000001000.00000 62 D16 0.07290 -0.07290 0.000001000.00000 63 D17 0.05250 -0.05250 0.000001000.00000 64 D18 -0.01476 0.01476 0.000001000.00000 65 D19 0.07328 -0.07328 0.000001000.00000 66 D20 0.05288 -0.05288 0.000001000.00000 67 D21 -0.01438 0.01438 0.000001000.00000 68 D22 -0.00069 0.00069 0.000001000.00000 69 D23 0.03695 -0.03695 0.000001000.00000 70 D24 0.08170 -0.08170 0.000001000.00000 71 D25 -0.08178 0.08178 0.000001000.00000 72 D26 -0.04415 0.04415 0.000001000.00000 73 D27 0.00060 -0.00060 0.000001000.00000 74 D28 -0.03639 0.03639 0.000001000.00000 75 D29 0.00125 -0.00125 0.000001000.00000 76 D30 0.04600 -0.04600 0.000001000.00000 77 D31 -0.07419 0.07419 0.000001000.00000 78 D32 -0.07437 0.07437 0.000001000.00000 79 D33 0.01129 -0.01129 0.000001000.00000 80 D34 0.01111 -0.01111 0.000001000.00000 81 D35 -0.05327 0.05327 0.000001000.00000 82 D36 -0.05345 0.05345 0.000001000.00000 83 D37 -0.07419 0.07419 0.000001000.00000 84 D38 0.01129 -0.01129 0.000001000.00000 85 D39 -0.05327 0.05327 0.000001000.00000 86 D40 -0.07437 0.07437 0.000001000.00000 87 D41 0.01111 -0.01111 0.000001000.00000 88 D42 -0.05345 0.05345 0.000001000.00000 RFO step: Lambda0=1.786631348D-02 Lambda=-1.87583588D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.05498780 RMS(Int)= 0.00115862 Iteration 2 RMS(Cart)= 0.00161758 RMS(Int)= 0.00034270 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00034270 ClnCor: largest displacement from symmetrization is 4.32D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63434 -0.00407 0.00000 -0.00435 -0.00368 2.63066 R2 6.69416 -0.02463 0.00000 -0.19893 -0.20238 6.49178 R3 2.03633 -0.00026 0.00000 -0.00169 -0.00169 2.03464 R4 2.03251 -0.00594 0.00000 -0.00217 -0.00217 2.03033 R5 2.63434 -0.00407 0.00000 -0.00388 -0.00368 2.63066 R6 2.03356 -0.00250 0.00000 0.00046 0.00046 2.03402 R7 6.69416 -0.02463 0.00000 -0.20685 -0.20238 6.49178 R8 2.03633 -0.00026 0.00000 -0.00167 -0.00169 2.03464 R9 2.03251 -0.00594 0.00000 -0.00216 -0.00217 2.03033 R10 2.63125 -0.00212 0.00000 -0.00353 -0.00553 2.62573 R11 2.03386 -0.00545 0.00000 -0.00190 -0.00164 2.03222 R12 2.04021 -0.00339 0.00000 -0.00247 0.00043 2.04064 R13 2.63125 -0.00212 0.00000 -0.00401 -0.00553 2.62573 R14 2.03460 -0.00139 0.00000 0.00041 0.00041 2.03500 R15 2.03386 -0.00545 0.00000 -0.00191 -0.00164 2.03222 R16 2.04021 -0.00339 0.00000 -0.00249 0.00043 2.04064 A1 0.97831 -0.00810 0.00000 -0.01206 -0.01301 0.96530 A2 1.97233 0.01243 0.00000 0.02099 0.02155 1.99388 A3 2.28008 -0.01346 0.00000 -0.03306 -0.03346 2.24662 A4 2.27311 0.00585 0.00000 0.02539 0.02547 2.29858 A5 1.72326 -0.00381 0.00000 -0.00480 -0.00476 1.71851 A6 2.00642 0.00122 0.00000 0.00555 0.00504 2.01146 A7 2.16227 0.01889 0.00000 0.00741 0.00741 2.16968 A8 2.04864 -0.00925 0.00000 -0.00577 -0.00574 2.04290 A9 2.04864 -0.00925 0.00000 -0.00574 -0.00574 2.04290 A10 0.97831 -0.00810 0.00000 -0.01111 -0.01301 0.96530 A11 1.97233 0.01243 0.00000 0.02103 0.02155 1.99388 A12 2.28008 -0.01346 0.00000 -0.03311 -0.03346 2.24662 A13 2.27311 0.00585 0.00000 0.02515 0.02547 2.29858 A14 1.72326 -0.00381 0.00000 -0.00485 -0.00476 1.71851 A15 2.00642 0.00122 0.00000 0.00541 0.00504 2.01146 A16 0.95393 -0.00676 0.00000 -0.00560 -0.00624 0.94769 A17 1.72272 -0.00198 0.00000 -0.00472 -0.00265 1.72007 A18 2.29701 0.00506 0.00000 0.02147 0.02312 2.32013 A19 2.18036 -0.00680 0.00000 -0.01423 -0.01287 2.16749 A20 1.98433 0.01045 0.00000 0.01869 0.01897 2.00330 A21 2.06781 -0.00274 0.00000 -0.00918 -0.01180 2.05600 A22 2.18083 0.01434 0.00000 0.00143 -0.00038 2.18044 A23 2.04146 -0.00711 0.00000 -0.00323 -0.00267 2.03879 A24 2.04146 -0.00711 0.00000 -0.00325 -0.00267 2.03879 A25 0.95393 -0.00676 0.00000 -0.00658 -0.00624 0.94769 A26 1.72272 -0.00198 0.00000 -0.00477 -0.00265 1.72007 A27 2.29701 0.00506 0.00000 0.02171 0.02312 2.32013 A28 2.18036 -0.00680 0.00000 -0.01416 -0.01287 2.16749 A29 1.98433 0.01045 0.00000 0.01870 0.01897 2.00330 A30 2.06781 -0.00274 0.00000 -0.00903 -0.01180 2.05600 D1 1.02342 -0.00328 0.00000 -0.04368 -0.04275 0.98067 D2 -1.87970 -0.00370 0.00000 -0.02242 -0.02240 -1.90210 D3 -3.09438 -0.00321 0.00000 -0.02477 -0.02402 -3.11840 D4 0.28569 -0.00364 0.00000 -0.00351 -0.00368 0.28201 D5 -0.20419 -0.00134 0.00000 -0.05556 -0.05430 -0.25850 D6 -3.10731 -0.00177 0.00000 -0.03430 -0.03396 -3.14127 D7 -3.13739 0.00240 0.00000 0.00189 0.00192 -3.13547 D8 0.92967 0.00722 0.00000 0.01397 0.01415 0.94382 D9 -1.53755 0.00876 0.00000 0.00941 0.00931 -1.52823 D10 1.52745 -0.00539 0.00000 -0.00275 -0.00260 1.52485 D11 -0.68868 -0.00057 0.00000 0.00934 0.00963 -0.67905 D12 3.12729 0.00098 0.00000 0.00478 0.00479 3.13208 D13 -0.80389 -0.00836 0.00000 -0.03148 -0.03173 -0.83562 D14 -3.02001 -0.00354 0.00000 -0.01939 -0.01950 -3.03952 D15 0.79596 -0.00199 0.00000 -0.02395 -0.02434 0.77162 D16 -1.02342 0.00328 0.00000 0.04280 0.04275 -0.98067 D17 3.09438 0.00321 0.00000 0.02413 0.02402 3.11840 D18 0.20419 0.00134 0.00000 0.05573 0.05430 0.25850 D19 1.87970 0.00370 0.00000 0.02154 0.02240 1.90210 D20 -0.28569 0.00364 0.00000 0.00287 0.00368 -0.28201 D21 3.10731 0.00177 0.00000 0.03447 0.03396 3.14127 D22 3.13739 -0.00240 0.00000 -0.00188 -0.00192 3.13547 D23 -0.92967 -0.00722 0.00000 -0.01442 -0.01415 -0.94382 D24 1.53755 -0.00876 0.00000 -0.01040 -0.00931 1.52823 D25 -1.52745 0.00539 0.00000 0.00374 0.00260 -1.52485 D26 0.68868 0.00057 0.00000 -0.00880 -0.00963 0.67905 D27 -3.12729 -0.00098 0.00000 -0.00479 -0.00479 -3.13208 D28 0.80389 0.00836 0.00000 0.03192 0.03173 0.83562 D29 3.02001 0.00354 0.00000 0.01938 0.01950 3.03952 D30 -0.79596 0.00199 0.00000 0.02339 0.02434 -0.77162 D31 1.06432 -0.00418 0.00000 -0.05205 -0.05384 1.01048 D32 -1.85956 -0.00375 0.00000 -0.02366 -0.02395 -1.88351 D33 -0.23422 -0.00124 0.00000 -0.05288 -0.05609 -0.29031 D34 3.12509 -0.00081 0.00000 -0.02449 -0.02620 3.09889 D35 -3.03204 -0.00405 0.00000 -0.03635 -0.03620 -3.06825 D36 0.32726 -0.00362 0.00000 -0.00796 -0.00632 0.32095 D37 -1.06432 0.00418 0.00000 0.05295 0.05384 -1.01048 D38 0.23422 0.00124 0.00000 0.05274 0.05609 0.29031 D39 3.03204 0.00405 0.00000 0.03700 0.03620 3.06825 D40 1.85956 0.00375 0.00000 0.02456 0.02395 1.88351 D41 -3.12509 0.00081 0.00000 0.02435 0.02620 -3.09889 D42 -0.32726 0.00362 0.00000 0.00861 0.00632 -0.32095 Item Value Threshold Converged? Maximum Force 0.024631 0.000450 NO RMS Force 0.007043 0.000300 NO Maximum Displacement 0.144531 0.001800 NO RMS Displacement 0.055817 0.001200 NO Predicted change in Energy=-1.587641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190489 1.074913 -0.200468 2 6 0 1.683377 1.679330 0.946452 3 6 0 0.810262 1.062366 1.838042 4 6 0 0.229378 1.432576 -1.527493 5 6 0 -0.623224 0.815099 -0.620612 6 6 0 -1.152153 1.420018 0.512944 7 1 0 2.870525 1.692657 -0.761886 8 1 0 1.787291 2.747895 1.023386 9 1 0 -0.702175 -0.257198 -0.680668 10 1 0 -1.171704 2.482577 0.677492 11 1 0 -1.852993 0.811862 1.065272 12 1 0 2.188292 0.034594 -0.468947 13 1 0 0.538002 1.671453 2.683107 14 1 0 0.566115 0.019848 1.926908 15 1 0 0.368824 2.496581 -1.597774 16 1 0 0.485418 0.833119 -2.388418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392087 0.000000 3 C 2.461849 1.392087 0.000000 4 C 2.394759 2.880174 3.435302 0.000000 5 C 2.856746 2.919416 2.856746 1.389475 0.000000 6 C 3.435302 2.880174 2.394759 2.464176 1.389475 7 H 1.076683 2.080364 3.376621 2.762146 3.605044 8 H 2.111695 1.076359 2.111695 3.265599 3.499858 9 H 3.220655 3.476855 3.220655 2.107188 1.076876 10 H 3.749223 2.978092 2.700382 2.815580 2.183205 11 H 4.245119 3.643149 2.784395 3.382896 2.086755 12 H 1.074407 2.227880 2.877061 2.629109 2.921782 13 H 3.376621 2.080364 1.076683 4.228647 3.605044 14 H 2.877061 2.227880 1.074407 3.747276 2.921782 15 H 2.700382 2.978092 3.749223 1.075402 2.183205 16 H 2.784395 3.643149 4.245119 1.079860 2.086755 6 7 8 9 10 6 C 0.000000 7 H 4.228647 0.000000 8 H 3.265599 2.339684 0.000000 9 H 2.107188 4.070961 4.258149 0.000000 10 H 1.075402 4.362958 2.990934 3.093772 0.000000 11 H 1.079860 5.140616 4.123305 2.348527 1.845485 12 H 3.747276 1.816707 3.122477 2.912863 4.312368 13 H 2.762146 4.160419 2.339684 4.070961 2.757446 14 H 2.629109 3.916403 3.122477 2.912863 3.262835 15 H 2.815580 2.757446 2.990934 3.093772 2.747774 16 H 3.382896 3.012167 4.123305 2.348527 3.855719 11 12 13 14 15 11 H 0.000000 12 H 4.392034 0.000000 13 H 3.012167 3.916403 0.000000 14 H 2.687339 2.893406 1.816707 0.000000 15 H 3.855719 3.262835 4.362958 4.312368 0.000000 16 H 4.170922 2.687339 5.140616 4.392034 1.845485 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001235 -1.197306 1.230925 2 6 0 -0.635936 -1.326705 0.000000 3 6 0 0.001235 -1.197306 -1.230925 4 6 0 0.001235 1.197453 1.232088 5 6 0 0.635090 1.301505 0.000000 6 6 0 0.001235 1.197453 -1.232088 7 1 0 -0.642399 -1.351248 2.080210 8 1 0 -1.711823 -1.294841 0.000000 9 1 0 1.710167 1.239289 0.000000 10 1 0 -1.061495 1.281047 -1.373887 11 1 0 0.638702 1.374904 -2.085461 12 1 0 1.053739 -1.202212 1.446703 13 1 0 -0.642399 -1.351248 -2.080210 14 1 0 1.053739 -1.202212 -1.446703 15 1 0 -1.061495 1.281047 1.373887 16 1 0 0.638702 1.374904 2.085461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789070 3.3924088 2.1955851 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8788187764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000918 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591412972 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016024169 0.029959959 -0.009063432 2 6 -0.004330627 -0.039650444 -0.003176211 3 6 -0.014536985 0.029973478 -0.011259910 4 6 0.006805861 -0.023094819 0.014327050 5 6 0.001384921 0.025854700 0.001096832 6 6 0.015961652 -0.023011589 0.000804508 7 1 -0.000288779 -0.005394624 -0.005991726 8 1 0.006400596 -0.002836970 0.004316230 9 1 -0.006069774 0.001750636 -0.004098925 10 1 -0.000500233 -0.003567068 -0.004833243 11 1 0.003151192 0.008294974 0.006012126 12 1 -0.000565842 0.001163261 0.013373068 13 1 -0.005639575 -0.005443265 0.001911072 14 1 0.012199780 0.001279307 -0.005480972 15 1 -0.004652921 -0.003604818 0.001300022 16 1 0.006704904 0.008327279 0.000763511 ------------------------------------------------------------------- Cartesian Forces: Max 0.039650444 RMS 0.012275924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019302935 RMS 0.005466105 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00516 0.00620 0.00976 0.01737 0.02115 Eigenvalues --- 0.02134 0.02262 0.02316 0.02419 0.02861 Eigenvalues --- 0.03038 0.03233 0.03355 0.03561 0.06673 Eigenvalues --- 0.07003 0.10054 0.10214 0.10423 0.11391 Eigenvalues --- 0.11931 0.12235 0.13120 0.13612 0.15507 Eigenvalues --- 0.15559 0.17543 0.22320 0.36030 0.36030 Eigenvalues --- 0.36030 0.36052 0.36063 0.36063 0.36063 Eigenvalues --- 0.36121 0.36367 0.36385 0.40768 0.43250 Eigenvalues --- 0.45666 0.456721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D9 D25 1 0.24538 0.24538 0.22764 0.22764 0.22575 D10 D15 D30 D26 D11 1 0.22575 0.22553 0.22553 0.22366 0.22366 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03774 -0.03774 0.00000 0.01737 2 R2 -0.65659 0.65659 -0.01260 0.00620 3 R3 0.00171 -0.00171 0.00319 0.00976 4 R4 0.00142 -0.00142 0.00000 0.00516 5 R5 -0.03774 0.03774 -0.00066 0.02115 6 R6 0.00000 0.00000 -0.00003 0.02134 7 R7 0.65659 -0.65659 0.00000 0.02262 8 R8 -0.00171 0.00171 0.00181 0.02316 9 R9 -0.00142 0.00142 0.00000 0.02419 10 R10 -0.03868 0.03868 -0.00317 0.02861 11 R11 -0.00142 0.00142 -0.00426 0.03038 12 R12 -0.00171 0.00171 -0.00176 0.03233 13 R13 0.03868 -0.03868 0.00000 0.03355 14 R14 0.00000 0.00000 0.00000 0.03561 15 R15 0.00142 -0.00142 0.00000 0.06673 16 R16 0.00171 -0.00171 -0.01120 0.07003 17 A1 0.07664 -0.07664 0.00000 0.10054 18 A2 0.00282 -0.00282 -0.00113 0.10214 19 A3 -0.00468 0.00468 0.00208 0.10423 20 A4 -0.01843 0.01843 0.00000 0.11391 21 A5 -0.00179 0.00179 -0.00334 0.11931 22 A6 -0.01267 0.01267 0.00000 0.12235 23 A7 0.00000 0.00000 -0.00964 0.13120 24 A8 0.00379 -0.00379 -0.00017 0.13612 25 A9 -0.00379 0.00379 0.00000 0.15507 26 A10 -0.07664 0.07664 0.00000 0.15559 27 A11 -0.00282 0.00282 0.00000 0.17543 28 A12 0.00468 -0.00468 0.01327 0.22320 29 A13 0.01843 -0.01843 0.00000 0.36030 30 A14 0.00179 -0.00179 0.00000 0.36030 31 A15 0.01267 -0.01267 -0.00022 0.36030 32 A16 -0.07812 0.07812 -0.00419 0.36052 33 A17 -0.00463 0.00463 0.00000 0.36063 34 A18 0.01892 -0.01892 -0.00301 0.36063 35 A19 0.00610 -0.00610 0.00000 0.36063 36 A20 0.00059 -0.00059 0.00120 0.36121 37 A21 0.01305 -0.01305 0.00009 0.36367 38 A22 0.00000 0.00000 -0.00165 0.36385 39 A23 -0.00275 0.00275 -0.00301 0.40768 40 A24 0.00275 -0.00275 0.00000 0.43250 41 A25 0.07812 -0.07812 0.00000 0.45666 42 A26 0.00463 -0.00463 -0.00139 0.45672 43 A27 -0.01892 0.01892 0.000001000.00000 44 A28 -0.00610 0.00610 0.000001000.00000 45 A29 -0.00059 0.00059 0.000001000.00000 46 A30 -0.01305 0.01305 0.000001000.00000 47 D1 0.07126 -0.07126 0.000001000.00000 48 D2 0.07177 -0.07177 0.000001000.00000 49 D3 0.05218 -0.05218 0.000001000.00000 50 D4 0.05269 -0.05269 0.000001000.00000 51 D5 -0.01380 0.01380 0.000001000.00000 52 D6 -0.01329 0.01329 0.000001000.00000 53 D7 -0.00044 0.00044 0.000001000.00000 54 D8 0.03759 -0.03759 0.000001000.00000 55 D9 0.08229 -0.08229 0.000001000.00000 56 D10 -0.08217 0.08217 0.000001000.00000 57 D11 -0.04413 0.04413 0.000001000.00000 58 D12 0.00057 -0.00057 0.000001000.00000 59 D13 -0.03714 0.03714 0.000001000.00000 60 D14 0.00089 -0.00089 0.000001000.00000 61 D15 0.04559 -0.04559 0.000001000.00000 62 D16 0.07126 -0.07126 0.000001000.00000 63 D17 0.05218 -0.05218 0.000001000.00000 64 D18 -0.01380 0.01380 0.000001000.00000 65 D19 0.07177 -0.07177 0.000001000.00000 66 D20 0.05269 -0.05269 0.000001000.00000 67 D21 -0.01329 0.01329 0.000001000.00000 68 D22 -0.00044 0.00044 0.000001000.00000 69 D23 0.03759 -0.03759 0.000001000.00000 70 D24 0.08229 -0.08229 0.000001000.00000 71 D25 -0.08217 0.08217 0.000001000.00000 72 D26 -0.04413 0.04413 0.000001000.00000 73 D27 0.00057 -0.00057 0.000001000.00000 74 D28 -0.03714 0.03714 0.000001000.00000 75 D29 0.00089 -0.00089 0.000001000.00000 76 D30 0.04559 -0.04559 0.000001000.00000 77 D31 -0.07238 0.07238 0.000001000.00000 78 D32 -0.07273 0.07273 0.000001000.00000 79 D33 0.01098 -0.01098 0.000001000.00000 80 D34 0.01063 -0.01063 0.000001000.00000 81 D35 -0.05290 0.05290 0.000001000.00000 82 D36 -0.05325 0.05325 0.000001000.00000 83 D37 -0.07238 0.07238 0.000001000.00000 84 D38 0.01098 -0.01098 0.000001000.00000 85 D39 -0.05290 0.05290 0.000001000.00000 86 D40 -0.07273 0.07273 0.000001000.00000 87 D41 0.01063 -0.01063 0.000001000.00000 88 D42 -0.05325 0.05325 0.000001000.00000 RFO step: Lambda0=1.737193710D-02 Lambda=-1.27992414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.04788941 RMS(Int)= 0.00114589 Iteration 2 RMS(Cart)= 0.00103367 RMS(Int)= 0.00038145 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00038145 ClnCor: largest displacement from symmetrization is 5.45D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63066 -0.00461 0.00000 -0.00714 -0.00593 2.62473 R2 6.49178 -0.01930 0.00000 -0.19153 -0.19618 6.29560 R3 2.03464 -0.00015 0.00000 -0.00170 -0.00170 2.03294 R4 2.03033 -0.00447 0.00000 -0.00163 -0.00163 2.02871 R5 2.63066 -0.00461 0.00000 -0.00656 -0.00593 2.62473 R6 2.03402 -0.00189 0.00000 0.00076 0.00076 2.03478 R7 6.49178 -0.01930 0.00000 -0.20151 -0.19618 6.29560 R8 2.03464 -0.00015 0.00000 -0.00167 -0.00170 2.03294 R9 2.03033 -0.00447 0.00000 -0.00160 -0.00163 2.02871 R10 2.62573 -0.00182 0.00000 -0.00479 -0.00687 2.61885 R11 2.03222 -0.00425 0.00000 -0.00166 -0.00131 2.03091 R12 2.04064 -0.00364 0.00000 -0.00324 0.00046 2.04110 R13 2.62573 -0.00182 0.00000 -0.00538 -0.00687 2.61885 R14 2.03500 -0.00107 0.00000 0.00052 0.00052 2.03552 R15 2.03222 -0.00425 0.00000 -0.00168 -0.00131 2.03091 R16 2.04064 -0.00364 0.00000 -0.00327 0.00046 2.04110 A1 0.96530 -0.00508 0.00000 0.00122 0.00055 0.96585 A2 1.99388 0.00954 0.00000 0.02204 0.02198 2.01586 A3 2.24662 -0.01079 0.00000 -0.04279 -0.04364 2.20298 A4 2.29858 0.00533 0.00000 0.03593 0.03578 2.33436 A5 1.71851 -0.00370 0.00000 -0.00310 -0.00290 1.71561 A6 2.01146 0.00100 0.00000 0.00403 0.00274 2.01419 A7 2.16968 0.01217 0.00000 -0.00538 -0.00481 2.16487 A8 2.04290 -0.00600 0.00000 -0.00090 -0.00124 2.04166 A9 2.04290 -0.00600 0.00000 -0.00084 -0.00124 2.04166 A10 0.96530 -0.00508 0.00000 0.00238 0.00055 0.96585 A11 1.99388 0.00954 0.00000 0.02208 0.02198 2.01586 A12 2.24662 -0.01079 0.00000 -0.04286 -0.04364 2.20298 A13 2.29858 0.00533 0.00000 0.03565 0.03578 2.33436 A14 1.71851 -0.00370 0.00000 -0.00313 -0.00290 1.71561 A15 2.01146 0.00100 0.00000 0.00384 0.00274 2.01419 A16 0.94769 -0.00398 0.00000 0.01046 0.01020 0.95789 A17 1.72007 -0.00245 0.00000 -0.00667 -0.00401 1.71606 A18 2.32013 0.00467 0.00000 0.03107 0.03279 2.35292 A19 2.16749 -0.00571 0.00000 -0.01988 -0.01841 2.14908 A20 2.00330 0.00801 0.00000 0.01984 0.01944 2.02274 A21 2.05600 -0.00198 0.00000 -0.01398 -0.01729 2.03872 A22 2.18044 0.00868 0.00000 -0.01123 -0.01341 2.16703 A23 2.03879 -0.00436 0.00000 0.00134 0.00181 2.04059 A24 2.03879 -0.00436 0.00000 0.00130 0.00181 2.04059 A25 0.94769 -0.00398 0.00000 0.00927 0.01020 0.95789 A26 1.72007 -0.00245 0.00000 -0.00674 -0.00401 1.71606 A27 2.32013 0.00467 0.00000 0.03135 0.03279 2.35292 A28 2.16749 -0.00571 0.00000 -0.01979 -0.01841 2.14908 A29 2.00330 0.00801 0.00000 0.01985 0.01944 2.02274 A30 2.05600 -0.00198 0.00000 -0.01378 -0.01729 2.03872 D1 0.98067 -0.00351 0.00000 -0.06067 -0.05973 0.92094 D2 -1.90210 -0.00324 0.00000 -0.02795 -0.02822 -1.93032 D3 -3.11840 -0.00239 0.00000 -0.02851 -0.02750 3.13729 D4 0.28201 -0.00213 0.00000 0.00421 0.00401 0.28603 D5 -0.25850 -0.00284 0.00000 -0.10008 -0.09822 -0.35671 D6 -3.14127 -0.00257 0.00000 -0.06736 -0.06670 3.07521 D7 -3.13547 0.00179 0.00000 -0.00044 -0.00051 -3.13597 D8 0.94382 0.00582 0.00000 0.02274 0.02312 0.96694 D9 -1.52823 0.00723 0.00000 0.01680 0.01700 -1.51123 D10 1.52485 -0.00461 0.00000 -0.01103 -0.01116 1.51369 D11 -0.67905 -0.00058 0.00000 0.01215 0.01246 -0.66658 D12 3.13208 0.00083 0.00000 0.00621 0.00635 3.13844 D13 -0.83562 -0.00702 0.00000 -0.05353 -0.05422 -0.88984 D14 -3.03952 -0.00299 0.00000 -0.03035 -0.03060 -3.07011 D15 0.77162 -0.00159 0.00000 -0.03628 -0.03671 0.73491 D16 -0.98067 0.00351 0.00000 0.05959 0.05973 -0.92094 D17 3.11840 0.00239 0.00000 0.02772 0.02750 -3.13729 D18 0.25850 0.00284 0.00000 0.10029 0.09822 0.35671 D19 1.90210 0.00324 0.00000 0.02686 0.02822 1.93032 D20 -0.28201 0.00213 0.00000 -0.00501 -0.00401 -0.28603 D21 3.14127 0.00257 0.00000 0.06756 0.06670 -3.07521 D22 3.13547 -0.00179 0.00000 0.00045 0.00051 3.13597 D23 -0.94382 -0.00582 0.00000 -0.02331 -0.02312 -0.96694 D24 1.52823 -0.00723 0.00000 -0.01805 -0.01700 1.51123 D25 -1.52485 0.00461 0.00000 0.01228 0.01116 -1.51369 D26 0.67905 0.00058 0.00000 -0.01148 -0.01246 0.66658 D27 -3.13208 -0.00083 0.00000 -0.00622 -0.00635 -3.13844 D28 0.83562 0.00702 0.00000 0.05409 0.05422 0.88984 D29 3.03952 0.00299 0.00000 0.03033 0.03060 3.07011 D30 -0.77162 0.00159 0.00000 0.03559 0.03671 -0.73491 D31 1.01048 -0.00445 0.00000 -0.07358 -0.07555 0.93493 D32 -1.88351 -0.00347 0.00000 -0.03235 -0.03275 -1.91626 D33 -0.29031 -0.00244 0.00000 -0.09140 -0.09526 -0.38557 D34 3.09889 -0.00147 0.00000 -0.05018 -0.05246 3.04642 D35 -3.06825 -0.00329 0.00000 -0.04579 -0.04507 -3.11332 D36 0.32095 -0.00232 0.00000 -0.00457 -0.00228 0.31867 D37 -1.01048 0.00445 0.00000 0.07468 0.07555 -0.93493 D38 0.29031 0.00244 0.00000 0.09124 0.09526 0.38557 D39 3.06825 0.00329 0.00000 0.04659 0.04507 3.11332 D40 1.88351 0.00347 0.00000 0.03346 0.03275 1.91626 D41 -3.09889 0.00147 0.00000 0.05002 0.05246 -3.04642 D42 -0.32095 0.00232 0.00000 0.00537 0.00228 -0.31867 Item Value Threshold Converged? Maximum Force 0.019303 0.000450 NO RMS Force 0.005466 0.000300 NO Maximum Displacement 0.126816 0.001800 NO RMS Displacement 0.047689 0.001200 NO Predicted change in Energy=-1.410684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131302 1.092967 -0.235188 2 6 0 1.652991 1.686447 0.925922 3 6 0 0.755944 1.080464 1.796132 4 6 0 0.280275 1.416926 -1.484012 5 6 0 -0.605045 0.808684 -0.608343 6 6 0 -1.092792 1.404444 0.543924 7 1 0 2.818502 1.688168 -0.810347 8 1 0 1.777838 2.752057 1.017011 9 1 0 -0.712532 -0.260151 -0.687699 10 1 0 -1.115280 2.468867 0.690556 11 1 0 -1.797825 0.818935 1.115528 12 1 0 2.136836 0.042100 -0.454620 13 1 0 0.473715 1.666853 2.652760 14 1 0 0.560266 0.027769 1.873876 15 1 0 0.401985 2.482659 -1.550353 16 1 0 0.552526 0.840300 -2.355796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388947 0.000000 3 C 2.453167 1.388947 0.000000 4 C 2.256283 2.786534 3.331488 0.000000 5 C 2.776267 2.867605 2.776267 1.385838 0.000000 6 C 3.331488 2.786534 2.256283 2.449080 1.385838 7 H 1.075786 2.091183 3.378932 2.640074 3.540476 8 H 2.108440 1.076759 2.108440 3.206305 3.478017 9 H 3.181680 3.462472 3.181680 2.105318 1.077153 10 H 3.645600 2.886330 2.579039 2.789785 2.168798 11 H 4.163840 3.563237 2.655815 3.381376 2.096321 12 H 1.073547 2.200881 2.837420 2.529152 2.851174 13 H 3.378932 2.091183 1.075786 4.148827 3.540476 14 H 2.837420 2.200881 1.073547 3.644663 2.851174 15 H 2.579039 2.886330 3.645600 1.074711 2.168798 16 H 2.655815 3.563237 4.163840 1.080104 2.096321 6 7 8 9 10 6 C 0.000000 7 H 4.148827 0.000000 8 H 3.206305 2.356709 0.000000 9 H 2.105318 4.034747 4.263962 0.000000 10 H 1.074711 4.282154 2.925218 3.083720 0.000000 11 H 1.080104 5.076912 4.065960 2.365145 1.835414 12 H 3.644663 1.816796 3.104584 2.874818 4.216264 13 H 2.640074 4.182295 2.356709 4.034747 2.649222 14 H 2.529152 3.880929 3.104584 2.874818 3.188521 15 H 2.789785 2.649222 2.925218 3.083720 2.706281 16 H 3.381376 2.870878 4.065960 2.365145 3.835892 11 12 13 14 15 11 H 0.000000 12 H 4.307017 0.000000 13 H 2.870878 3.880929 0.000000 14 H 2.600314 2.812059 1.816796 0.000000 15 H 3.835892 3.188521 4.282154 4.216264 0.000000 16 H 4.192219 2.600314 5.076912 4.307017 1.835414 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000477 -1.128933 1.226583 2 6 0 -0.629649 -1.295090 0.000000 3 6 0 0.000477 -1.128933 -1.226583 4 6 0 0.000477 1.127350 1.224540 5 6 0 0.631016 1.280543 0.000000 6 6 0 0.000477 1.127350 -1.224540 7 1 0 -0.619608 -1.288117 2.091147 8 1 0 -1.706408 -1.294929 0.000000 9 1 0 1.707957 1.259182 0.000000 10 1 0 -1.062709 1.217354 -1.353140 11 1 0 0.613341 1.304517 -2.096109 12 1 0 1.058380 -1.162741 1.406029 13 1 0 -0.619608 -1.288117 -2.091147 14 1 0 1.058380 -1.162741 -1.406029 15 1 0 -1.062709 1.217354 1.353140 16 1 0 0.613341 1.304517 2.096109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4302014 3.6583106 2.3081582 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3918108455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000690 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604858671 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.014258187 0.021780615 -0.006993118 2 6 0.000355584 -0.026327838 0.000078711 3 6 -0.011912209 0.021801941 -0.010457985 4 6 0.007188569 -0.017157664 0.008901177 5 6 -0.001659488 0.015925058 -0.001025582 6 6 0.011032057 -0.017122725 0.003224581 7 1 0.000255221 -0.004379915 -0.004510447 8 1 0.004942690 -0.002331382 0.003332228 9 1 -0.004810552 0.001677871 -0.003246783 10 1 -0.000794002 -0.002474495 -0.004009951 11 1 0.002856179 0.006866491 0.003637604 12 1 0.000817881 0.000852023 0.010081538 13 1 -0.004068028 -0.004419215 0.001874728 14 1 0.009659305 0.000932395 -0.002976703 15 1 -0.004003851 -0.002503674 0.000730799 16 1 0.004398830 0.006880514 0.001359203 ------------------------------------------------------------------- Cartesian Forces: Max 0.026327838 RMS 0.008897490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012602065 RMS 0.003802395 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00527 0.00863 0.01083 0.01484 0.02136 Eigenvalues --- 0.02147 0.02243 0.02264 0.02352 0.02827 Eigenvalues --- 0.02961 0.03399 0.03453 0.03583 0.06589 Eigenvalues --- 0.06921 0.09762 0.10024 0.10309 0.11337 Eigenvalues --- 0.12190 0.12288 0.13069 0.13842 0.15389 Eigenvalues --- 0.15399 0.17703 0.22583 0.36030 0.36030 Eigenvalues --- 0.36030 0.36059 0.36063 0.36063 0.36065 Eigenvalues --- 0.36121 0.36367 0.36385 0.40759 0.43461 Eigenvalues --- 0.45667 0.456731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D9 D24 D15 1 0.24988 0.24988 0.22807 0.22807 0.22717 D30 D10 D25 D11 D26 1 0.22717 0.22534 0.22534 0.22462 0.22462 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9895 Tangent TS vect // Eig F Eigenval 1 R1 0.03662 -0.00446 0.00000 0.01484 2 R2 -0.65787 0.65087 -0.00898 0.00863 3 R3 0.00171 0.00000 -0.01639 0.01083 4 R4 0.00142 0.00000 0.00000 0.00527 5 R5 -0.03662 0.00446 -0.00023 0.02136 6 R6 0.00000 0.00000 -0.00011 0.02147 7 R7 0.65787 -0.65087 0.00000 0.02243 8 R8 -0.00171 0.00000 0.00232 0.02264 9 R9 -0.00142 0.00000 0.00000 0.02352 10 R10 -0.03719 0.00433 -0.00645 0.02827 11 R11 -0.00142 0.00000 -0.00516 0.02961 12 R12 -0.00171 0.00000 0.00000 0.03399 13 R13 0.03719 -0.00433 -0.00408 0.03453 14 R14 0.00000 0.00000 0.00000 0.03583 15 R15 0.00142 0.00000 0.00000 0.06589 16 R16 0.00171 0.00000 -0.01602 0.06921 17 A1 0.07522 -0.07788 0.00000 0.09762 18 A2 0.00186 -0.01109 0.00092 0.10024 19 A3 -0.00697 0.00638 0.00275 0.10309 20 A4 -0.01755 0.01914 0.00000 0.11337 21 A5 0.00124 0.01026 0.00000 0.12190 22 A6 -0.01337 0.01649 -0.00517 0.12288 23 A7 0.00000 0.00000 -0.01434 0.13069 24 A8 0.00510 0.00064 -0.00018 0.13842 25 A9 -0.00510 -0.00064 0.00000 0.15389 26 A10 -0.07522 0.07788 0.00000 0.15399 27 A11 -0.00186 0.01109 0.00000 0.17703 28 A12 0.00697 -0.00638 0.01551 0.22583 29 A13 0.01755 -0.01914 0.00000 0.36030 30 A14 -0.00124 -0.01026 0.00000 0.36030 31 A15 0.01337 -0.01649 -0.00070 0.36030 32 A16 -0.07600 0.07952 -0.00201 0.36059 33 A17 -0.00566 -0.01257 0.00000 0.36063 34 A18 0.01802 -0.02305 0.00000 0.36063 35 A19 0.00804 -0.00394 -0.00790 0.36065 36 A20 0.00061 0.01583 0.00089 0.36121 37 A21 0.01373 -0.01838 0.00009 0.36367 38 A22 0.00000 0.00000 -0.00236 0.36385 39 A23 -0.00460 -0.00073 -0.00303 0.40759 40 A24 0.00460 0.00073 0.00000 0.43461 41 A25 0.07600 -0.07952 0.00000 0.45667 42 A26 0.00566 0.01257 0.00345 0.45673 43 A27 -0.01802 0.02305 0.000001000.00000 44 A28 -0.00804 0.00394 0.000001000.00000 45 A29 -0.00061 -0.01583 0.000001000.00000 46 A30 -0.01373 0.01838 0.000001000.00000 47 D1 0.06875 -0.06316 0.000001000.00000 48 D2 0.06953 -0.06307 0.000001000.00000 49 D3 0.05217 -0.04018 0.000001000.00000 50 D4 0.05295 -0.04008 0.000001000.00000 51 D5 -0.01299 0.00271 0.000001000.00000 52 D6 -0.01222 0.00281 0.000001000.00000 53 D7 -0.00022 0.00272 0.000001000.00000 54 D8 0.03795 -0.01761 0.000001000.00000 55 D9 0.08329 -0.11295 0.000001000.00000 56 D10 -0.08304 0.10302 0.000001000.00000 57 D11 -0.04488 0.08269 0.000001000.00000 58 D12 0.00047 -0.01265 0.000001000.00000 59 D13 -0.03762 0.03151 0.000001000.00000 60 D14 0.00055 0.01118 0.000001000.00000 61 D15 0.04589 -0.08416 0.000001000.00000 62 D16 0.06875 -0.06316 0.000001000.00000 63 D17 0.05217 -0.04018 0.000001000.00000 64 D18 -0.01299 0.00271 0.000001000.00000 65 D19 0.06953 -0.06307 0.000001000.00000 66 D20 0.05295 -0.04008 0.000001000.00000 67 D21 -0.01222 0.00281 0.000001000.00000 68 D22 -0.00022 0.00272 0.000001000.00000 69 D23 0.03795 -0.01761 0.000001000.00000 70 D24 0.08329 -0.11295 0.000001000.00000 71 D25 -0.08304 0.10302 0.000001000.00000 72 D26 -0.04488 0.08269 0.000001000.00000 73 D27 0.00047 -0.01265 0.000001000.00000 74 D28 -0.03762 0.03151 0.000001000.00000 75 D29 0.00055 0.01118 0.000001000.00000 76 D30 0.04589 -0.08416 0.000001000.00000 77 D31 -0.06950 0.06637 0.000001000.00000 78 D32 -0.07020 0.06626 0.000001000.00000 79 D33 0.01097 0.01372 0.000001000.00000 80 D34 0.01028 0.01361 0.000001000.00000 81 D35 -0.05277 0.03528 0.000001000.00000 82 D36 -0.05347 0.03517 0.000001000.00000 83 D37 -0.06950 0.06637 0.000001000.00000 84 D38 0.01097 0.01372 0.000001000.00000 85 D39 -0.05277 0.03528 0.000001000.00000 86 D40 -0.07020 0.06626 0.000001000.00000 87 D41 0.01028 0.01361 0.000001000.00000 88 D42 -0.05347 0.03517 0.000001000.00000 RFO step: Lambda0=1.484081706D-02 Lambda=-1.93777593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.04656895 RMS(Int)= 0.00182820 Iteration 2 RMS(Cart)= 0.00189755 RMS(Int)= 0.00055362 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00055361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055361 ClnCor: largest displacement from symmetrization is 1.96D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 -0.00324 0.00000 -0.00692 -0.00699 2.61774 R2 6.29560 -0.01260 0.00000 -0.17922 -0.17915 6.11645 R3 2.03294 0.00015 0.00000 -0.00077 -0.00077 2.03217 R4 2.02871 -0.00289 0.00000 -0.00240 -0.00240 2.02631 R5 2.62473 -0.00324 0.00000 -0.00692 -0.00699 2.61774 R6 2.03478 -0.00145 0.00000 -0.00052 -0.00052 2.03426 R7 6.29560 -0.01260 0.00000 -0.17919 -0.17915 6.11645 R8 2.03294 0.00015 0.00000 -0.00077 -0.00077 2.03217 R9 2.02871 -0.00289 0.00000 -0.00240 -0.00240 2.02631 R10 2.61885 0.00029 0.00000 -0.00119 -0.00124 2.61761 R11 2.03091 -0.00298 0.00000 -0.00307 -0.00308 2.02783 R12 2.04110 -0.00366 0.00000 -0.00627 -0.00628 2.03482 R13 2.61885 0.00029 0.00000 -0.00119 -0.00124 2.61761 R14 2.03552 -0.00095 0.00000 -0.00074 -0.00074 2.03479 R15 2.03091 -0.00298 0.00000 -0.00307 -0.00308 2.02783 R16 2.04110 -0.00366 0.00000 -0.00627 -0.00628 2.03482 A1 0.96585 -0.00262 0.00000 0.01089 0.01048 0.97633 A2 2.01586 0.00665 0.00000 0.03468 0.03339 2.04925 A3 2.20298 -0.00780 0.00000 -0.06033 -0.06126 2.14172 A4 2.33436 0.00444 0.00000 0.04591 0.04537 2.37973 A5 1.71561 -0.00314 0.00000 -0.01001 -0.00943 1.70618 A6 2.01419 0.00050 0.00000 -0.00171 -0.00323 2.01096 A7 2.16487 0.00592 0.00000 -0.01253 -0.01260 2.15227 A8 2.04166 -0.00297 0.00000 0.00169 0.00137 2.04303 A9 2.04166 -0.00297 0.00000 0.00169 0.00137 2.04303 A10 0.96585 -0.00262 0.00000 0.01088 0.01048 0.97633 A11 2.01586 0.00665 0.00000 0.03468 0.03339 2.04925 A12 2.20298 -0.00780 0.00000 -0.06033 -0.06126 2.14172 A13 2.33436 0.00444 0.00000 0.04591 0.04537 2.37973 A14 1.71561 -0.00314 0.00000 -0.01001 -0.00943 1.70618 A15 2.01419 0.00050 0.00000 -0.00171 -0.00323 2.01096 A16 0.95789 -0.00195 0.00000 0.01823 0.01784 0.97573 A17 1.71606 -0.00241 0.00000 -0.01325 -0.01277 1.70329 A18 2.35292 0.00386 0.00000 0.04026 0.03953 2.39245 A19 2.14908 -0.00447 0.00000 -0.03168 -0.03212 2.11695 A20 2.02274 0.00563 0.00000 0.03223 0.03117 2.05391 A21 2.03872 -0.00128 0.00000 -0.02059 -0.02055 2.01817 A22 2.16703 0.00371 0.00000 -0.02164 -0.02225 2.14479 A23 2.04059 -0.00193 0.00000 0.00570 0.00560 2.04619 A24 2.04059 -0.00193 0.00000 0.00570 0.00560 2.04619 A25 0.95789 -0.00195 0.00000 0.01824 0.01784 0.97573 A26 1.71606 -0.00241 0.00000 -0.01325 -0.01277 1.70329 A27 2.35292 0.00386 0.00000 0.04026 0.03953 2.39245 A28 2.14908 -0.00447 0.00000 -0.03168 -0.03212 2.11695 A29 2.02274 0.00563 0.00000 0.03223 0.03117 2.05391 A30 2.03872 -0.00128 0.00000 -0.02059 -0.02055 2.01817 D1 0.92094 -0.00335 0.00000 -0.07010 -0.07122 0.84972 D2 -1.93032 -0.00266 0.00000 -0.03347 -0.03439 -1.96471 D3 3.13729 -0.00151 0.00000 -0.03091 -0.03104 3.10624 D4 0.28603 -0.00082 0.00000 0.00572 0.00579 0.29182 D5 -0.35671 -0.00327 0.00000 -0.12202 -0.12141 -0.47812 D6 3.07521 -0.00258 0.00000 -0.08539 -0.08458 2.99063 D7 -3.13597 0.00113 0.00000 0.00122 0.00102 -3.13495 D8 0.96694 0.00434 0.00000 0.03688 0.03704 1.00397 D9 -1.51123 0.00550 0.00000 0.04251 0.04307 -1.46816 D10 1.51369 -0.00378 0.00000 -0.03248 -0.03287 1.48082 D11 -0.66658 -0.00057 0.00000 0.00318 0.00314 -0.66344 D12 3.13844 0.00059 0.00000 0.00881 0.00917 -3.13558 D13 -0.88984 -0.00540 0.00000 -0.07168 -0.07237 -0.96221 D14 -3.07011 -0.00219 0.00000 -0.03602 -0.03636 -3.10647 D15 0.73491 -0.00103 0.00000 -0.03039 -0.03032 0.70458 D16 -0.92094 0.00335 0.00000 0.07010 0.07122 -0.84972 D17 -3.13729 0.00151 0.00000 0.03091 0.03104 -3.10624 D18 0.35671 0.00327 0.00000 0.12201 0.12141 0.47812 D19 1.93032 0.00266 0.00000 0.03347 0.03439 1.96471 D20 -0.28603 0.00082 0.00000 -0.00572 -0.00579 -0.29182 D21 -3.07521 0.00258 0.00000 0.08538 0.08458 -2.99063 D22 3.13597 -0.00113 0.00000 -0.00122 -0.00102 3.13495 D23 -0.96694 -0.00434 0.00000 -0.03688 -0.03704 -1.00397 D24 1.51123 -0.00550 0.00000 -0.04251 -0.04307 1.46816 D25 -1.51369 0.00378 0.00000 0.03248 0.03287 -1.48082 D26 0.66658 0.00057 0.00000 -0.00318 -0.00314 0.66344 D27 -3.13844 -0.00059 0.00000 -0.00881 -0.00917 3.13558 D28 0.88984 0.00540 0.00000 0.07168 0.07237 0.96221 D29 3.07011 0.00219 0.00000 0.03602 0.03636 3.10647 D30 -0.73491 0.00103 0.00000 0.03040 0.03032 -0.70458 D31 0.93493 -0.00388 0.00000 -0.08115 -0.08142 0.85351 D32 -1.91626 -0.00289 0.00000 -0.04084 -0.04131 -1.95757 D33 -0.38557 -0.00261 0.00000 -0.10524 -0.10501 -0.49058 D34 3.04642 -0.00162 0.00000 -0.06492 -0.06490 2.98152 D35 -3.11332 -0.00217 0.00000 -0.04719 -0.04656 3.12331 D36 0.31867 -0.00118 0.00000 -0.00688 -0.00644 0.31223 D37 -0.93493 0.00388 0.00000 0.08115 0.08142 -0.85351 D38 0.38557 0.00261 0.00000 0.10523 0.10501 0.49058 D39 3.11332 0.00217 0.00000 0.04719 0.04656 -3.12331 D40 1.91626 0.00289 0.00000 0.04083 0.04131 1.95757 D41 -3.04642 0.00162 0.00000 0.06492 0.06490 -2.98152 D42 -0.31867 0.00118 0.00000 0.00687 0.00644 -0.31223 Item Value Threshold Converged? Maximum Force 0.012602 0.000450 NO RMS Force 0.003802 0.000300 NO Maximum Displacement 0.128636 0.001800 NO RMS Displacement 0.046491 0.001200 NO Predicted change in Energy=-1.083833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.074738 1.115025 -0.264435 2 6 0 1.634352 1.696209 0.913362 3 6 0 0.707657 1.102598 1.754660 4 6 0 0.323215 1.397514 -1.445552 5 6 0 -0.599530 0.797349 -0.604679 6 6 0 -1.041026 1.385113 0.569348 7 1 0 2.771528 1.674782 -0.862431 8 1 0 1.787470 2.756032 1.023557 9 1 0 -0.743012 -0.264763 -0.708364 10 1 0 -1.065187 2.451795 0.683850 11 1 0 -1.747306 0.836164 1.168744 12 1 0 2.092648 0.053594 -0.415509 13 1 0 0.407989 1.653296 2.628372 14 1 0 0.580105 0.039844 1.818424 15 1 0 0.414458 2.465246 -1.501496 16 1 0 0.620597 0.857690 -2.328504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385251 0.000000 3 C 2.438403 1.385251 0.000000 4 C 2.131355 2.715285 3.236685 0.000000 5 C 2.714479 2.846511 2.714479 1.385180 0.000000 6 C 3.236685 2.715285 2.131355 2.433337 1.385180 7 H 1.075380 2.108807 3.381733 2.532024 3.492901 8 H 2.105790 1.076482 2.105790 3.175865 3.490754 9 H 3.168691 3.482422 3.168691 2.107949 1.076763 10 H 3.541938 2.812667 2.471830 2.752003 2.148100 11 H 4.091429 3.498644 2.537938 3.381821 2.112800 12 H 1.072279 2.161971 2.779972 2.449083 2.799425 13 H 3.381733 2.108807 1.075380 4.082826 3.492901 14 H 2.779972 2.161971 1.072279 3.544404 2.799425 15 H 2.471830 2.812667 3.541938 1.073082 2.148100 16 H 2.537938 3.498644 4.091429 1.076778 2.112800 6 7 8 9 10 6 C 0.000000 7 H 4.082826 0.000000 8 H 3.175865 2.386299 0.000000 9 H 2.107949 4.017158 4.304427 0.000000 10 H 1.073082 4.208932 2.888877 3.069486 0.000000 11 H 1.076778 5.024819 4.025123 2.396702 1.819525 12 H 3.544404 1.813524 3.076885 2.868464 4.114837 13 H 2.532024 4.215742 2.386299 4.017158 2.566907 14 H 2.449083 3.829143 3.076885 2.868464 3.132372 15 H 2.752003 2.566907 2.888877 3.069486 2.639179 16 H 3.381821 2.728281 4.025123 2.396702 3.802277 11 12 13 14 15 11 H 0.000000 12 H 4.226999 0.000000 13 H 2.728281 3.829143 0.000000 14 H 2.544220 2.697857 1.813524 0.000000 15 H 3.802277 3.132372 4.208932 4.114837 0.000000 16 H 4.223526 2.544220 5.024819 4.226999 1.819525 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000446 -1.066333 1.219201 2 6 0 -0.621859 -1.281538 0.000000 3 6 0 -0.000446 -1.066333 -1.219201 4 6 0 -0.000446 1.065020 1.216669 5 6 0 0.627074 1.276349 0.000000 6 6 0 -0.000446 1.065020 -1.216669 7 1 0 -0.582820 -1.232314 2.107871 8 1 0 -1.697340 -1.327967 0.000000 9 1 0 1.703281 1.310948 0.000000 10 1 0 -1.064108 1.162678 -1.319589 11 1 0 0.572119 1.239449 -2.111763 12 1 0 1.061550 -1.137859 1.348928 13 1 0 -0.582820 -1.232314 -2.107871 14 1 0 1.061550 -1.137859 -1.348928 15 1 0 -1.064108 1.162678 1.319589 16 1 0 0.572119 1.239449 2.111763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4978681 3.8918725 2.4049288 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5835738437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002609 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615068187 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009586199 0.010424318 -0.004701853 2 6 0.003729604 -0.008577440 0.002472432 3 6 -0.007984977 0.010438874 -0.007066760 4 6 0.004969853 -0.008935275 0.006236120 5 6 -0.003333920 0.005758424 -0.002221875 6 6 0.007686706 -0.008910577 0.002223495 7 1 0.000709414 -0.002754325 -0.001858327 8 1 0.003017849 -0.001028608 0.002036983 9 1 -0.003000974 0.001011398 -0.002025663 10 1 -0.001232028 -0.000385338 -0.002361081 11 1 0.000560689 0.003336004 0.001569968 12 1 0.001619285 -0.000292295 0.005049813 13 1 -0.001446227 -0.002773921 0.001325422 14 1 0.005291618 -0.000258912 -0.000373998 15 1 -0.002647517 -0.000398206 -0.000270489 16 1 0.001646824 0.003345878 -0.000034187 ------------------------------------------------------------------- Cartesian Forces: Max 0.010438874 RMS 0.004621615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004824224 RMS 0.001775287 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00535 0.00861 0.01421 0.01457 0.02163 Eigenvalues --- 0.02167 0.02228 0.02238 0.02327 0.02828 Eigenvalues --- 0.02973 0.03510 0.03656 0.03670 0.06432 Eigenvalues --- 0.06608 0.09235 0.09589 0.10054 0.11265 Eigenvalues --- 0.12115 0.12530 0.12958 0.14408 0.15204 Eigenvalues --- 0.15232 0.17908 0.22809 0.36030 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36082 Eigenvalues --- 0.36127 0.36367 0.36386 0.40872 0.43484 Eigenvalues --- 0.45667 0.456801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D30 D9 1 0.25637 0.25637 0.22902 0.22902 0.22835 D24 D11 D26 D10 D25 1 0.22835 0.22701 0.22701 0.22624 0.22624 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9846 Tangent TS vect // Eig F Eigenval 1 R1 0.03481 -0.00480 0.00000 0.01457 2 R2 -0.65879 0.64704 -0.00179 0.00861 3 R3 0.00172 0.00000 -0.01100 0.01421 4 R4 0.00143 0.00000 0.00000 0.00535 5 R5 -0.03481 0.00480 -0.00015 0.02163 6 R6 0.00000 0.00000 0.00026 0.02167 7 R7 0.65879 -0.64704 0.00000 0.02228 8 R8 -0.00172 0.00000 0.00112 0.02238 9 R9 -0.00143 0.00000 0.00000 0.02327 10 R10 -0.03514 0.00478 -0.00471 0.02828 11 R11 -0.00143 0.00000 -0.00250 0.02973 12 R12 -0.00172 0.00000 0.00000 0.03510 13 R13 0.03514 -0.00478 0.00000 0.03656 14 R14 0.00000 0.00000 -0.00231 0.03670 15 R15 0.00143 0.00000 0.00000 0.06432 16 R16 0.00172 0.00000 -0.00768 0.06608 17 A1 0.07421 -0.07650 0.00000 0.09235 18 A2 0.00086 -0.01416 0.00009 0.09589 19 A3 -0.01013 0.00432 0.00254 0.10054 20 A4 -0.01724 0.02146 0.00000 0.11265 21 A5 0.00485 0.01235 0.00000 0.12115 22 A6 -0.01449 0.01813 -0.00214 0.12530 23 A7 0.00000 0.00000 -0.00627 0.12958 24 A8 0.00670 0.00081 -0.00009 0.14408 25 A9 -0.00670 -0.00081 0.00000 0.15204 26 A10 -0.07421 0.07650 0.00000 0.15232 27 A11 -0.00086 0.01416 0.00000 0.17908 28 A12 0.01013 -0.00432 0.00182 0.22809 29 A13 0.01724 -0.02146 0.00000 0.36030 30 A14 -0.00485 -0.01235 0.00000 0.36030 31 A15 0.01449 -0.01813 -0.00034 0.36030 32 A16 -0.07437 0.07749 0.00079 0.36060 33 A17 -0.00699 -0.01339 0.00000 0.36063 34 A18 0.01773 -0.02336 0.00000 0.36063 35 A19 0.01039 -0.00313 -0.00194 0.36082 36 A20 0.00052 0.01697 0.00022 0.36127 37 A21 0.01471 -0.01898 -0.00010 0.36367 38 A22 0.00000 0.00000 -0.00070 0.36386 39 A23 -0.00656 -0.00090 -0.00001 0.40872 40 A24 0.00656 0.00090 0.00000 0.43484 41 A25 0.07437 -0.07749 0.00000 0.45667 42 A26 0.00699 0.01339 -0.00060 0.45680 43 A27 -0.01773 0.02336 0.000001000.00000 44 A28 -0.01039 0.00313 0.000001000.00000 45 A29 -0.00052 -0.01697 0.000001000.00000 46 A30 -0.01471 0.01898 0.000001000.00000 47 D1 0.06536 -0.06008 0.000001000.00000 48 D2 0.06652 -0.05994 0.000001000.00000 49 D3 0.05275 -0.03665 0.000001000.00000 50 D4 0.05392 -0.03651 0.000001000.00000 51 D5 -0.01196 -0.01103 0.000001000.00000 52 D6 -0.01080 -0.01089 0.000001000.00000 53 D7 0.00000 0.00193 0.000001000.00000 54 D8 0.03862 -0.01390 0.000001000.00000 55 D9 0.08489 -0.11696 0.000001000.00000 56 D10 -0.08459 0.11197 0.000001000.00000 57 D11 -0.04597 0.09614 0.000001000.00000 58 D12 0.00030 -0.00692 0.000001000.00000 59 D13 -0.03833 0.02122 0.000001000.00000 60 D14 0.00029 0.00539 0.000001000.00000 61 D15 0.04656 -0.09767 0.000001000.00000 62 D16 0.06536 -0.06008 0.000001000.00000 63 D17 0.05275 -0.03665 0.000001000.00000 64 D18 -0.01196 -0.01103 0.000001000.00000 65 D19 0.06652 -0.05994 0.000001000.00000 66 D20 0.05392 -0.03651 0.000001000.00000 67 D21 -0.01080 -0.01089 0.000001000.00000 68 D22 0.00000 0.00193 0.000001000.00000 69 D23 0.03862 -0.01390 0.000001000.00000 70 D24 0.08489 -0.11696 0.000001000.00000 71 D25 -0.08459 0.11197 0.000001000.00000 72 D26 -0.04597 0.09614 0.000001000.00000 73 D27 0.00030 -0.00692 0.000001000.00000 74 D28 -0.03833 0.02122 0.000001000.00000 75 D29 0.00029 0.00539 0.000001000.00000 76 D30 0.04656 -0.09767 0.000001000.00000 77 D31 -0.06587 0.06258 0.000001000.00000 78 D32 -0.06703 0.06242 0.000001000.00000 79 D33 0.01085 0.01878 0.000001000.00000 80 D34 0.00969 0.01862 0.000001000.00000 81 D35 -0.05324 0.03573 0.000001000.00000 82 D36 -0.05440 0.03558 0.000001000.00000 83 D37 -0.06587 0.06258 0.000001000.00000 84 D38 0.01085 0.01878 0.000001000.00000 85 D39 -0.05324 0.03573 0.000001000.00000 86 D40 -0.06703 0.06242 0.000001000.00000 87 D41 0.00969 0.01862 0.000001000.00000 88 D42 -0.05440 0.03558 0.000001000.00000 RFO step: Lambda0=1.457341303D-02 Lambda=-7.83377234D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04392537 RMS(Int)= 0.00319974 Iteration 2 RMS(Cart)= 0.00379789 RMS(Int)= 0.00118741 Iteration 3 RMS(Cart)= 0.00001298 RMS(Int)= 0.00118736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118736 ClnCor: largest displacement from symmetrization is 1.16D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61774 -0.00038 0.00000 -0.00051 0.00003 2.61778 R2 6.11645 -0.00482 0.00000 -0.14158 -0.14198 5.97447 R3 2.03217 0.00006 0.00000 -0.00078 -0.00078 2.03140 R4 2.02631 -0.00040 0.00000 0.00318 0.00318 2.02949 R5 2.61774 -0.00038 0.00000 -0.00051 0.00003 2.61778 R6 2.03426 -0.00037 0.00000 0.00117 0.00117 2.03543 R7 6.11645 -0.00482 0.00000 -0.14137 -0.14198 5.97447 R8 2.03217 0.00006 0.00000 -0.00078 -0.00078 2.03140 R9 2.02631 -0.00040 0.00000 0.00318 0.00318 2.02949 R10 2.61761 0.00020 0.00000 -0.00004 0.00056 2.61818 R11 2.02783 -0.00061 0.00000 0.00160 0.00159 2.02942 R12 2.03482 -0.00119 0.00000 -0.00270 -0.00278 2.03203 R13 2.61761 0.00020 0.00000 -0.00004 0.00056 2.61818 R14 2.03479 -0.00040 0.00000 -0.00050 -0.00050 2.03429 R15 2.02783 -0.00061 0.00000 0.00160 0.00159 2.02942 R16 2.03482 -0.00119 0.00000 -0.00270 -0.00278 2.03203 A1 0.97633 0.00045 0.00000 0.03360 0.03407 1.01039 A2 2.04925 0.00239 0.00000 0.02371 0.02019 2.06944 A3 2.14172 -0.00361 0.00000 -0.06690 -0.06937 2.07235 A4 2.37973 0.00262 0.00000 0.05691 0.05574 2.43547 A5 1.70618 -0.00195 0.00000 -0.00441 -0.00304 1.70315 A6 2.01096 0.00010 0.00000 -0.01091 -0.01408 1.99688 A7 2.15227 -0.00041 0.00000 -0.04091 -0.04004 2.11223 A8 2.04303 0.00013 0.00000 0.01522 0.01446 2.05749 A9 2.04303 0.00013 0.00000 0.01522 0.01446 2.05749 A10 0.97633 0.00045 0.00000 0.03358 0.03407 1.01039 A11 2.04925 0.00239 0.00000 0.02371 0.02019 2.06944 A12 2.14172 -0.00361 0.00000 -0.06690 -0.06937 2.07235 A13 2.37973 0.00262 0.00000 0.05692 0.05574 2.43547 A14 1.70618 -0.00195 0.00000 -0.00441 -0.00304 1.70315 A15 2.01096 0.00010 0.00000 -0.01090 -0.01408 1.99688 A16 0.97573 0.00059 0.00000 0.03912 0.03909 1.01482 A17 1.70329 -0.00163 0.00000 -0.00932 -0.00819 1.69510 A18 2.39245 0.00220 0.00000 0.04885 0.04765 2.44009 A19 2.11695 -0.00234 0.00000 -0.04153 -0.04300 2.07395 A20 2.05391 0.00206 0.00000 0.02242 0.01967 2.07358 A21 2.01817 -0.00049 0.00000 -0.02342 -0.02419 1.99398 A22 2.14479 -0.00096 0.00000 -0.03958 -0.03898 2.10581 A23 2.04619 0.00040 0.00000 0.01428 0.01367 2.05986 A24 2.04619 0.00040 0.00000 0.01428 0.01367 2.05986 A25 0.97573 0.00059 0.00000 0.03914 0.03909 1.01482 A26 1.70329 -0.00163 0.00000 -0.00933 -0.00819 1.69510 A27 2.39245 0.00220 0.00000 0.04884 0.04765 2.44009 A28 2.11695 -0.00234 0.00000 -0.04153 -0.04300 2.07395 A29 2.05391 0.00206 0.00000 0.02243 0.01967 2.07358 A30 2.01817 -0.00049 0.00000 -0.02343 -0.02419 1.99398 D1 0.84972 -0.00214 0.00000 -0.07891 -0.08023 0.76949 D2 -1.96471 -0.00166 0.00000 -0.04537 -0.04679 -2.01150 D3 3.10624 0.00002 0.00000 -0.01661 -0.01665 3.08959 D4 0.29182 0.00050 0.00000 0.01693 0.01678 0.30860 D5 -0.47812 -0.00275 0.00000 -0.15756 -0.15601 -0.63413 D6 2.99063 -0.00227 0.00000 -0.12402 -0.12257 2.86807 D7 -3.13495 0.00031 0.00000 -0.00653 -0.00661 -3.14156 D8 1.00397 0.00220 0.00000 0.04912 0.04964 1.05361 D9 -1.46816 0.00290 0.00000 0.04043 0.04150 -1.42666 D10 1.48082 -0.00235 0.00000 -0.04383 -0.04467 1.43615 D11 -0.66344 -0.00046 0.00000 0.01182 0.01157 -0.65187 D12 -3.13558 0.00024 0.00000 0.00313 0.00343 -3.13214 D13 -0.96221 -0.00290 0.00000 -0.09657 -0.09753 -1.05973 D14 -3.10647 -0.00101 0.00000 -0.04092 -0.04128 3.13543 D15 0.70458 -0.00031 0.00000 -0.04962 -0.04942 0.65516 D16 -0.84972 0.00214 0.00000 0.07893 0.08023 -0.76949 D17 -3.10624 -0.00002 0.00000 0.01662 0.01665 -3.08959 D18 0.47812 0.00275 0.00000 0.15756 0.15601 0.63413 D19 1.96471 0.00166 0.00000 0.04539 0.04679 2.01150 D20 -0.29182 -0.00050 0.00000 -0.01692 -0.01678 -0.30860 D21 -2.99063 0.00227 0.00000 0.12402 0.12257 -2.86807 D22 3.13495 -0.00031 0.00000 0.00653 0.00661 3.14156 D23 -1.00397 -0.00220 0.00000 -0.04912 -0.04964 -1.05361 D24 1.46816 -0.00290 0.00000 -0.04039 -0.04150 1.42666 D25 -1.48082 0.00235 0.00000 0.04379 0.04467 -1.43615 D26 0.66344 0.00046 0.00000 -0.01185 -0.01157 0.65187 D27 3.13558 -0.00024 0.00000 -0.00313 -0.00343 3.13214 D28 0.96221 0.00290 0.00000 0.09657 0.09753 1.05973 D29 3.10647 0.00101 0.00000 0.04092 0.04128 -3.13543 D30 -0.70458 0.00031 0.00000 0.04965 0.04942 -0.65516 D31 0.85351 -0.00219 0.00000 -0.08895 -0.08942 0.76409 D32 -1.95757 -0.00171 0.00000 -0.05383 -0.05473 -2.01229 D33 -0.49058 -0.00226 0.00000 -0.14072 -0.13983 -0.63042 D34 2.98152 -0.00177 0.00000 -0.10560 -0.10514 2.87638 D35 3.12331 -0.00037 0.00000 -0.03509 -0.03431 3.08901 D36 0.31223 0.00011 0.00000 0.00004 0.00039 0.31262 D37 -0.85351 0.00219 0.00000 0.08893 0.08942 -0.76409 D38 0.49058 0.00226 0.00000 0.14072 0.13983 0.63042 D39 -3.12331 0.00037 0.00000 0.03507 0.03431 -3.08901 D40 1.95757 0.00171 0.00000 0.05381 0.05473 2.01229 D41 -2.98152 0.00177 0.00000 0.10559 0.10514 -2.87638 D42 -0.31223 -0.00011 0.00000 -0.00005 -0.00039 -0.31262 Item Value Threshold Converged? Maximum Force 0.004824 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.147750 0.001800 NO RMS Displacement 0.043377 0.001200 NO Predicted change in Energy=-5.061587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031377 1.138693 -0.277472 2 6 0 1.644954 1.716716 0.920667 3 6 0 0.679314 1.126402 1.719440 4 6 0 0.346007 1.374158 -1.414715 5 6 0 -0.623200 0.782650 -0.620796 6 6 0 -1.003797 1.361888 0.578863 7 1 0 2.748629 1.654891 -0.889558 8 1 0 1.840803 2.766693 1.059734 9 1 0 -0.821198 -0.266113 -0.761310 10 1 0 -1.044552 2.432881 0.646867 11 1 0 -1.723013 0.852596 1.195009 12 1 0 2.082205 0.067845 -0.341455 13 1 0 0.374412 1.633309 2.617015 14 1 0 0.644903 0.054780 1.781351 15 1 0 0.387892 2.445902 -1.468764 16 1 0 0.653911 0.874204 -2.315561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385269 0.000000 3 C 2.411615 1.385269 0.000000 4 C 2.046762 2.694182 3.161551 0.000000 5 C 2.700262 2.897087 2.700262 1.385479 0.000000 6 C 3.161551 2.694182 2.046762 2.407587 1.385479 7 H 1.074969 2.121045 3.371681 2.475316 3.493175 8 H 2.115378 1.077102 2.115378 3.208811 3.582168 9 H 3.216327 3.583652 3.216327 2.116552 1.076499 10 H 3.462753 2.796658 2.414335 2.702714 2.123150 11 H 4.042956 3.487860 2.474101 3.370983 2.124059 12 H 1.073961 2.122007 2.708493 2.423370 2.812151 13 H 3.371681 2.121045 1.074969 4.040149 3.493175 14 H 2.708493 2.122007 1.073961 3.470582 2.812151 15 H 2.414335 2.796658 3.462753 1.073923 2.123150 16 H 2.474101 3.487860 4.042956 1.075307 2.124059 6 7 8 9 10 6 C 0.000000 7 H 4.040149 0.000000 8 H 3.208811 2.420741 0.000000 9 H 2.116552 4.055905 4.427230 0.000000 10 H 1.073923 4.165823 2.933797 3.052444 0.000000 11 H 1.075307 4.998467 4.047573 2.427337 1.805012 12 H 3.470582 1.806448 3.050473 2.952550 4.043114 13 H 2.475316 4.234787 2.420741 4.055905 2.556219 14 H 2.423370 3.757629 3.050473 2.952550 3.129964 15 H 2.702714 2.556219 2.933797 3.052444 2.554987 16 H 3.370983 2.651566 4.047573 2.427337 3.753695 11 12 13 14 15 11 H 0.000000 12 H 4.178065 0.000000 13 H 2.651566 3.757629 0.000000 14 H 2.566580 2.563652 1.806448 0.000000 15 H 3.753695 3.129964 4.165823 4.043114 0.000000 16 H 4.239615 2.566580 4.998467 4.178065 1.805012 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000100 -1.023826 1.205807 2 6 0 -0.620668 -1.306044 0.000000 3 6 0 0.000100 -1.023826 -1.205807 4 6 0 0.000100 1.022935 1.203793 5 6 0 0.622717 1.310653 0.000000 6 6 0 0.000100 1.022935 -1.203793 7 1 0 -0.536912 -1.214060 2.117394 8 1 0 -1.691314 -1.423791 0.000000 9 1 0 1.692455 1.431112 0.000000 10 1 0 -1.064672 1.141846 -1.277493 11 1 0 0.530153 1.213320 -2.119807 12 1 0 1.063520 -1.153248 1.281826 13 1 0 -0.536912 -1.214060 -2.117394 14 1 0 1.063520 -1.153248 -1.281826 15 1 0 -1.064672 1.141846 1.277493 16 1 0 0.530153 1.213320 2.119807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6031928 3.9648206 2.4483423 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2293945188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005396 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619009793 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000274931 -0.000479201 -0.001433802 2 6 -0.001261189 0.004855428 -0.000824036 3 6 -0.001430607 -0.000489706 0.000273060 4 6 0.002412492 0.000330395 -0.001175511 5 6 0.002379219 -0.003896461 0.001586930 6 6 -0.000197437 0.000306670 0.002679194 7 1 0.000626871 -0.000800052 -0.001044509 8 1 -0.000033675 -0.000555148 -0.000026217 9 1 -0.000226915 0.000332704 -0.000151591 10 1 0.000419822 0.000139681 0.000948753 11 1 -0.000506793 0.000622516 0.000607148 12 1 -0.000837409 -0.000160977 -0.001545459 13 1 -0.000732438 -0.000812408 0.000963107 14 1 -0.001744973 -0.000169227 -0.000205043 15 1 0.001035996 0.000145282 0.000038701 16 1 0.000371966 0.000630504 -0.000690724 ------------------------------------------------------------------- Cartesian Forces: Max 0.004855428 RMS 0.001320849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004731099 RMS 0.001489721 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00536 0.00846 0.01441 0.01744 0.02172 Eigenvalues --- 0.02174 0.02204 0.02268 0.02369 0.02723 Eigenvalues --- 0.03112 0.03742 0.03825 0.04268 0.06192 Eigenvalues --- 0.06380 0.08551 0.09059 0.09791 0.11032 Eigenvalues --- 0.11874 0.12492 0.12749 0.14974 0.15012 Eigenvalues --- 0.15453 0.18144 0.22885 0.36030 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36085 Eigenvalues --- 0.36127 0.36367 0.36387 0.41621 0.43496 Eigenvalues --- 0.45667 0.456801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D30 D15 D26 1 0.26691 0.26691 0.23145 0.23145 0.23121 D11 D24 D9 D25 D10 1 0.23121 0.22955 0.22955 0.22905 0.22905 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9711 Tangent TS vect // Eig F Eigenval 1 R1 0.03271 -0.00521 0.00000 0.01441 2 R2 -0.65890 0.63424 0.00008 0.00846 3 R3 0.00172 0.00000 0.00000 0.00536 4 R4 0.00143 0.00000 -0.00238 0.01744 5 R5 -0.03271 0.00521 0.00006 0.02172 6 R6 0.00000 0.00000 0.00000 0.02174 7 R7 0.65890 -0.63424 0.00021 0.02204 8 R8 -0.00172 0.00000 0.00021 0.02268 9 R9 -0.00143 0.00000 0.00000 0.02369 10 R10 -0.03252 0.00527 0.00161 0.02723 11 R11 -0.00143 0.00000 -0.00033 0.03112 12 R12 -0.00172 0.00000 0.00000 0.03742 13 R13 0.03252 -0.00527 0.00000 0.03825 14 R14 0.00000 0.00000 -0.00499 0.04268 15 R15 0.00143 0.00000 -0.00088 0.06192 16 R16 0.00172 0.00000 0.00000 0.06380 17 A1 0.07459 -0.07596 0.00000 0.08551 18 A2 -0.00186 -0.02125 -0.00045 0.09059 19 A3 -0.01502 0.00018 -0.00041 0.09791 20 A4 -0.01714 0.02454 0.00000 0.11032 21 A5 0.00898 0.01566 0.00000 0.11874 22 A6 -0.01574 0.02006 0.00031 0.12492 23 A7 0.00000 0.00000 -0.00045 0.12749 24 A8 0.00863 0.00104 0.00000 0.14974 25 A9 -0.00863 -0.00104 0.00000 0.15012 26 A10 -0.07459 0.07596 0.00097 0.15453 27 A11 0.00186 0.02125 0.00000 0.18144 28 A12 0.01502 -0.00018 0.00732 0.22885 29 A13 0.01714 -0.02454 0.00000 0.36030 30 A14 -0.00898 -0.01566 0.00000 0.36030 31 A15 0.01574 -0.02006 0.00002 0.36030 32 A16 -0.07421 0.07544 0.00039 0.36060 33 A17 -0.00888 -0.01540 0.00000 0.36063 34 A18 0.01750 -0.02400 0.00000 0.36063 35 A19 0.01464 -0.00081 0.00060 0.36085 36 A20 0.00179 0.02021 0.00053 0.36127 37 A21 0.01584 -0.02010 0.00007 0.36367 38 A22 0.00000 0.00000 -0.00072 0.36387 39 A23 -0.00879 -0.00106 0.01023 0.41621 40 A24 0.00879 0.00106 0.00000 0.43496 41 A25 0.07421 -0.07544 0.00000 0.45667 42 A26 0.00888 0.01540 0.00024 0.45680 43 A27 -0.01750 0.02400 0.000001000.00000 44 A28 -0.01464 0.00081 0.000001000.00000 45 A29 -0.00179 -0.02021 0.000001000.00000 46 A30 -0.01584 0.02010 0.000001000.00000 47 D1 0.06150 -0.05688 0.000001000.00000 48 D2 0.06322 -0.05667 0.000001000.00000 49 D3 0.05366 -0.03234 0.000001000.00000 50 D4 0.05538 -0.03214 0.000001000.00000 51 D5 -0.01098 -0.02766 0.000001000.00000 52 D6 -0.00926 -0.02745 0.000001000.00000 53 D7 -0.00003 -0.00021 0.000001000.00000 54 D8 0.03876 -0.00709 0.000001000.00000 55 D9 0.08712 -0.12723 0.000001000.00000 56 D10 -0.08709 0.12913 0.000001000.00000 57 D11 -0.04830 0.12225 0.000001000.00000 58 D12 0.00007 0.00211 0.000001000.00000 59 D13 -0.03867 0.00504 0.000001000.00000 60 D14 0.00012 -0.00184 0.000001000.00000 61 D15 0.04849 -0.12199 0.000001000.00000 62 D16 0.06150 -0.05688 0.000001000.00000 63 D17 0.05366 -0.03234 0.000001000.00000 64 D18 -0.01098 -0.02766 0.000001000.00000 65 D19 0.06322 -0.05667 0.000001000.00000 66 D20 0.05538 -0.03214 0.000001000.00000 67 D21 -0.00926 -0.02745 0.000001000.00000 68 D22 -0.00003 -0.00021 0.000001000.00000 69 D23 0.03876 -0.00709 0.000001000.00000 70 D24 0.08712 -0.12723 0.000001000.00000 71 D25 -0.08709 0.12913 0.000001000.00000 72 D26 -0.04830 0.12225 0.000001000.00000 73 D27 0.00007 0.00211 0.000001000.00000 74 D28 -0.03867 0.00504 0.000001000.00000 75 D29 0.00012 -0.00184 0.000001000.00000 76 D30 0.04849 -0.12199 0.000001000.00000 77 D31 -0.06149 0.05659 0.000001000.00000 78 D32 -0.06328 0.05638 0.000001000.00000 79 D33 0.01092 0.02633 0.000001000.00000 80 D34 0.00913 0.02612 0.000001000.00000 81 D35 -0.05395 0.03414 0.000001000.00000 82 D36 -0.05574 0.03392 0.000001000.00000 83 D37 -0.06149 0.05659 0.000001000.00000 84 D38 0.01092 0.02633 0.000001000.00000 85 D39 -0.05395 0.03414 0.000001000.00000 86 D40 -0.06328 0.05638 0.000001000.00000 87 D41 0.00913 0.02612 0.000001000.00000 88 D42 -0.05574 0.03392 0.000001000.00000 RFO step: Lambda0=1.440735309D-02 Lambda=-1.47239479D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03748988 RMS(Int)= 0.00039360 Iteration 2 RMS(Cart)= 0.00047311 RMS(Int)= 0.00015860 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015860 ClnCor: largest displacement from symmetrization is 1.43D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61778 0.00450 0.00000 0.01103 0.01076 2.62854 R2 5.97447 -0.00325 0.00000 -0.10330 -0.10307 5.87140 R3 2.03140 0.00063 0.00000 0.00164 0.00164 2.03304 R4 2.02949 0.00021 0.00000 0.00199 0.00199 2.03148 R5 2.61778 0.00450 0.00000 0.01103 0.01076 2.62854 R6 2.03543 -0.00055 0.00000 -0.00088 -0.00088 2.03455 R7 5.97447 -0.00325 0.00000 -0.10333 -0.10307 5.87140 R8 2.03140 0.00063 0.00000 0.00164 0.00164 2.03304 R9 2.02949 0.00021 0.00000 0.00199 0.00199 2.03148 R10 2.61818 0.00473 0.00000 0.01142 0.01114 2.62932 R11 2.02942 0.00018 0.00000 0.00160 0.00160 2.03102 R12 2.03203 0.00039 0.00000 0.00139 0.00140 2.03344 R13 2.61818 0.00473 0.00000 0.01142 0.01114 2.62932 R14 2.03429 -0.00026 0.00000 -0.00053 -0.00053 2.03376 R15 2.02942 0.00018 0.00000 0.00160 0.00160 2.03102 R16 2.03203 0.00039 0.00000 0.00139 0.00140 2.03344 A1 1.01039 -0.00284 0.00000 -0.00716 -0.00730 1.00309 A2 2.06944 0.00187 0.00000 0.00722 0.00739 2.07683 A3 2.07235 0.00038 0.00000 0.01041 0.01021 2.08256 A4 2.43547 0.00127 0.00000 0.02117 0.02120 2.45667 A5 1.70315 0.00007 0.00000 -0.01376 -0.01356 1.68959 A6 1.99688 -0.00114 0.00000 -0.01058 -0.01063 1.98625 A7 2.11223 0.00009 0.00000 -0.01112 -0.01169 2.10054 A8 2.05749 -0.00008 0.00000 0.00378 0.00402 2.06151 A9 2.05749 -0.00008 0.00000 0.00378 0.00402 2.06151 A10 1.01039 -0.00284 0.00000 -0.00716 -0.00730 1.00309 A11 2.06944 0.00187 0.00000 0.00723 0.00739 2.07683 A12 2.07235 0.00038 0.00000 0.01041 0.01021 2.08256 A13 2.43547 0.00127 0.00000 0.02117 0.02120 2.45667 A14 1.70315 0.00007 0.00000 -0.01376 -0.01356 1.68959 A15 1.99688 -0.00114 0.00000 -0.01058 -0.01063 1.98625 A16 1.01482 -0.00326 0.00000 -0.01195 -0.01211 1.00271 A17 1.69510 0.00048 0.00000 -0.00528 -0.00522 1.68988 A18 2.44009 0.00110 0.00000 0.02186 0.02189 2.46199 A19 2.07395 0.00014 0.00000 0.00468 0.00458 2.07853 A20 2.07358 0.00204 0.00000 0.00274 0.00310 2.07668 A21 1.99398 -0.00113 0.00000 -0.00837 -0.00852 1.98546 A22 2.10581 0.00082 0.00000 -0.00640 -0.00680 2.09901 A23 2.05986 -0.00038 0.00000 0.00297 0.00314 2.06300 A24 2.05986 -0.00038 0.00000 0.00297 0.00314 2.06300 A25 1.01482 -0.00326 0.00000 -0.01195 -0.01211 1.00271 A26 1.69510 0.00048 0.00000 -0.00528 -0.00522 1.68988 A27 2.44009 0.00110 0.00000 0.02186 0.02189 2.46199 A28 2.07395 0.00014 0.00000 0.00468 0.00458 2.07853 A29 2.07358 0.00204 0.00000 0.00274 0.00310 2.07668 A30 1.99398 -0.00113 0.00000 -0.00837 -0.00852 1.98546 D1 0.76949 -0.00108 0.00000 -0.03147 -0.03157 0.73792 D2 -2.01150 -0.00085 0.00000 -0.02133 -0.02138 -2.03288 D3 3.08959 -0.00068 0.00000 -0.00992 -0.01000 3.07959 D4 0.30860 -0.00045 0.00000 0.00022 0.00020 0.30880 D5 -0.63413 0.00099 0.00000 -0.00051 -0.00047 -0.63460 D6 2.86807 0.00122 0.00000 0.00962 0.00973 2.87779 D7 -3.14156 -0.00010 0.00000 0.00170 0.00181 -3.13975 D8 1.05361 -0.00064 0.00000 -0.00980 -0.00981 1.04380 D9 -1.42666 -0.00092 0.00000 -0.01706 -0.01719 -1.44385 D10 1.43615 0.00060 0.00000 0.00797 0.00813 1.44428 D11 -0.65187 0.00006 0.00000 -0.00353 -0.00349 -0.65536 D12 -3.13214 -0.00022 0.00000 -0.01079 -0.01087 3.14017 D13 -1.05973 0.00088 0.00000 0.02447 0.02461 -1.03513 D14 3.13543 0.00034 0.00000 0.01297 0.01298 -3.13477 D15 0.65516 0.00006 0.00000 0.00571 0.00560 0.66077 D16 -0.76949 0.00108 0.00000 0.03147 0.03157 -0.73792 D17 -3.08959 0.00068 0.00000 0.00992 0.01000 -3.07959 D18 0.63413 -0.00099 0.00000 0.00051 0.00047 0.63460 D19 2.01150 0.00085 0.00000 0.02133 0.02138 2.03288 D20 -0.30860 0.00045 0.00000 -0.00022 -0.00020 -0.30880 D21 -2.86807 -0.00122 0.00000 -0.00963 -0.00973 -2.87779 D22 3.14156 0.00010 0.00000 -0.00170 -0.00181 3.13975 D23 -1.05361 0.00064 0.00000 0.00980 0.00981 -1.04380 D24 1.42666 0.00092 0.00000 0.01705 0.01719 1.44385 D25 -1.43615 -0.00060 0.00000 -0.00796 -0.00813 -1.44428 D26 0.65187 -0.00006 0.00000 0.00354 0.00349 0.65536 D27 3.13214 0.00022 0.00000 0.01079 0.01087 -3.14017 D28 1.05973 -0.00088 0.00000 -0.02447 -0.02461 1.03513 D29 -3.13543 -0.00034 0.00000 -0.01297 -0.01298 3.13477 D30 -0.65516 -0.00006 0.00000 -0.00571 -0.00560 -0.66077 D31 0.76409 -0.00061 0.00000 -0.02447 -0.02472 0.73938 D32 -2.01229 -0.00069 0.00000 -0.02377 -0.02385 -2.03614 D33 -0.63042 0.00102 0.00000 -0.00590 -0.00593 -0.63634 D34 2.87638 0.00094 0.00000 -0.00520 -0.00506 2.87132 D35 3.08901 -0.00054 0.00000 -0.00143 -0.00161 3.08739 D36 0.31262 -0.00062 0.00000 -0.00072 -0.00075 0.31187 D37 -0.76409 0.00061 0.00000 0.02447 0.02472 -0.73938 D38 0.63042 -0.00102 0.00000 0.00590 0.00593 0.63634 D39 -3.08901 0.00054 0.00000 0.00143 0.00161 -3.08739 D40 2.01229 0.00069 0.00000 0.02377 0.02385 2.03614 D41 -2.87638 -0.00094 0.00000 0.00520 0.00506 -2.87132 D42 -0.31262 0.00062 0.00000 0.00073 0.00075 -0.31187 Item Value Threshold Converged? Maximum Force 0.004731 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.109131 0.001800 NO RMS Displacement 0.037651 0.001200 NO Predicted change in Energy=-7.682205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.996809 1.148568 -0.301944 2 6 0 1.623220 1.728245 0.906022 3 6 0 0.643700 1.136268 1.696515 4 6 0 0.385664 1.365464 -1.391268 5 6 0 -0.592876 0.771491 -0.600333 6 6 0 -0.967251 1.353165 0.606904 7 1 0 2.714617 1.654657 -0.923276 8 1 0 1.828192 2.775167 1.051247 9 1 0 -0.799106 -0.274637 -0.746405 10 1 0 -1.004295 2.424714 0.681374 11 1 0 -1.689406 0.850332 1.226203 12 1 0 2.031460 0.077200 -0.383300 13 1 0 0.330477 1.632984 2.597954 14 1 0 0.587154 0.064070 1.749853 15 1 0 0.434927 2.437797 -1.444268 16 1 0 0.695367 0.872010 -2.295960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390962 0.000000 3 C 2.413481 1.390962 0.000000 4 C 1.956900 2.634520 3.107010 0.000000 5 C 2.633950 2.845271 2.633950 1.391374 0.000000 6 C 3.107010 2.634520 1.956900 2.413135 1.391374 7 H 1.075839 2.131407 3.379457 2.393047 3.438574 8 H 2.122588 1.076638 2.122588 3.167653 3.550212 9 H 3.168627 3.551015 3.168627 2.123548 1.076221 10 H 3.406183 2.727521 2.325186 2.711058 2.131943 11 H 4.001544 3.441909 2.397151 3.379708 2.131860 12 H 1.075012 2.134235 2.715351 2.320403 2.723286 13 H 3.379457 2.131407 1.075839 3.998562 3.438574 14 H 2.715351 2.134235 1.075012 3.406003 2.723286 15 H 2.325186 2.727521 3.406183 1.074772 2.131943 16 H 2.397151 3.441909 4.001544 1.076049 2.131860 6 7 8 9 10 6 C 0.000000 7 H 3.998562 0.000000 8 H 3.167653 2.437218 0.000000 9 H 2.123548 4.012444 4.408576 0.000000 10 H 1.074772 4.122887 2.877951 3.060579 0.000000 11 H 1.076049 4.966147 4.013613 2.439133 1.801359 12 H 3.406003 1.801846 3.062396 2.875367 3.982482 13 H 2.393047 4.252488 2.437218 4.012444 2.466116 14 H 2.320403 3.768512 3.062396 2.875367 3.040887 15 H 2.711058 2.466116 2.877951 3.060579 2.567077 16 H 3.379708 2.564014 4.013613 2.439133 3.763543 11 12 13 14 15 11 H 0.000000 12 H 4.127115 0.000000 13 H 2.564014 3.768512 0.000000 14 H 2.464779 2.576147 1.801846 0.000000 15 H 3.763543 3.040887 4.122887 3.982482 0.000000 16 H 4.253616 2.464779 4.966147 4.127115 1.801359 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000174 -0.978765 1.206741 2 6 0 -0.623176 -1.279465 0.000000 3 6 0 -0.000174 -0.978765 -1.206741 4 6 0 -0.000174 0.978136 1.206567 5 6 0 0.624695 1.277562 0.000000 6 6 0 -0.000174 0.978136 -1.206567 7 1 0 -0.525763 -1.167703 2.126244 8 1 0 -1.691498 -1.413024 0.000000 9 1 0 1.692395 1.412717 0.000000 10 1 0 -1.066752 1.085940 -1.283539 11 1 0 0.522701 1.172145 -2.126808 12 1 0 1.066895 -1.080745 1.288074 13 1 0 -0.525763 -1.167703 -2.126244 14 1 0 1.066895 -1.080745 -1.288074 15 1 0 -1.066752 1.085940 1.283539 16 1 0 0.522701 1.172145 2.126808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5957886 4.2021862 2.5285728 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5442640341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000467 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618028341 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001543490 -0.002532098 0.000860649 2 6 0.003352941 -0.000127239 0.002269414 3 6 0.001386739 -0.002533523 0.001092161 4 6 -0.002602509 0.002315308 -0.001115738 5 6 -0.003477370 0.000647869 -0.002350456 6 6 -0.002015612 0.002320643 -0.001982548 7 1 0.001613216 -0.000405515 0.001065877 8 1 -0.000027380 -0.000620520 -0.000022358 9 1 0.000128147 0.000296245 0.000088589 10 1 -0.002728498 -0.000309506 -0.002006223 11 1 -0.001180228 0.000295191 -0.000908973 12 1 0.003109955 0.000536113 0.002490509 13 1 0.001591028 -0.000405717 0.001098647 14 1 0.003464198 0.000539333 0.001967313 15 1 -0.002874192 -0.000310831 -0.001791043 16 1 -0.001283926 0.000294248 -0.000755819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477370 RMS 0.001759753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010372159 RMS 0.002971197 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00545 0.00773 0.00972 0.01398 0.02101 Eigenvalues --- 0.02155 0.02225 0.02235 0.02300 0.02949 Eigenvalues --- 0.03110 0.03653 0.03690 0.05520 0.06415 Eigenvalues --- 0.07467 0.08503 0.09019 0.10739 0.11123 Eigenvalues --- 0.11980 0.12573 0.13388 0.14936 0.14965 Eigenvalues --- 0.15736 0.18186 0.30743 0.36030 0.36030 Eigenvalues --- 0.36031 0.36060 0.36063 0.36063 0.36084 Eigenvalues --- 0.36130 0.36367 0.36391 0.43406 0.45461 Eigenvalues --- 0.45667 0.458731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D15 D26 1 0.27126 0.27126 0.23268 0.23268 0.23154 D11 D24 D9 D25 D10 1 0.23154 0.23025 0.23025 0.22918 0.22918 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9700 Tangent TS vect // Eig F Eigenval 1 R1 0.03223 -0.00518 0.00000 0.01398 2 R2 -0.65990 0.63362 -0.00018 0.00773 3 R3 0.00172 0.00000 0.00041 0.00972 4 R4 0.00143 0.00000 0.00000 0.00545 5 R5 -0.03223 0.00518 0.00000 0.02101 6 R6 0.00000 0.00000 0.00011 0.02155 7 R7 0.65990 -0.63362 -0.00035 0.02225 8 R8 -0.00172 0.00000 0.00001 0.02235 9 R9 -0.00143 0.00000 0.00000 0.02300 10 R10 -0.03234 0.00517 0.00102 0.02949 11 R11 -0.00143 0.00000 0.00080 0.03110 12 R12 -0.00172 0.00000 0.00000 0.03653 13 R13 0.03234 -0.00517 0.00000 0.03690 14 R14 0.00000 0.00000 0.00135 0.05520 15 R15 0.00143 0.00000 0.00000 0.06415 16 R16 0.00172 0.00000 -0.00514 0.07467 17 A1 0.07200 -0.07296 0.00000 0.08503 18 A2 -0.00193 -0.02050 -0.00034 0.09019 19 A3 -0.01377 0.00091 0.00532 0.10739 20 A4 -0.01591 0.02382 0.00000 0.11123 21 A5 0.00788 0.01516 0.00000 0.11980 22 A6 -0.01570 0.01969 0.00038 0.12573 23 A7 0.00000 0.00000 0.00490 0.13388 24 A8 0.00948 0.00107 0.00000 0.14936 25 A9 -0.00948 -0.00107 0.00000 0.14965 26 A10 -0.07200 0.07296 0.00009 0.15736 27 A11 0.00193 0.02050 0.00000 0.18186 28 A12 0.01377 -0.00091 -0.01853 0.30743 29 A13 0.01591 -0.02382 0.00000 0.36030 30 A14 -0.00788 -0.01516 0.00000 0.36030 31 A15 0.01570 -0.01969 0.00026 0.36031 32 A16 -0.07192 0.07356 -0.00001 0.36060 33 A17 -0.00826 -0.01562 0.00000 0.36063 34 A18 0.01586 -0.02463 0.00000 0.36063 35 A19 0.01386 -0.00032 0.00023 0.36084 36 A20 0.00243 0.02193 0.00074 0.36130 37 A21 0.01570 -0.02005 0.00000 0.36367 38 A22 0.00000 0.00000 -0.00087 0.36391 39 A23 -0.00928 -0.00110 0.00000 0.43406 40 A24 0.00928 0.00110 -0.01330 0.45461 41 A25 0.07192 -0.07356 0.00000 0.45667 42 A26 0.00826 0.01562 -0.01314 0.45873 43 A27 -0.01586 0.02463 0.000001000.00000 44 A28 -0.01386 0.00032 0.000001000.00000 45 A29 -0.00243 -0.02193 0.000001000.00000 46 A30 -0.01570 0.02005 0.000001000.00000 47 D1 0.06048 -0.05491 0.000001000.00000 48 D2 0.06245 -0.05469 0.000001000.00000 49 D3 0.05315 -0.03040 0.000001000.00000 50 D4 0.05512 -0.03017 0.000001000.00000 51 D5 -0.01136 -0.02395 0.000001000.00000 52 D6 -0.00939 -0.02373 0.000001000.00000 53 D7 -0.00004 0.00140 0.000001000.00000 54 D8 0.03911 -0.00577 0.000001000.00000 55 D9 0.08759 -0.13295 0.000001000.00000 56 D10 -0.08751 0.13092 0.000001000.00000 57 D11 -0.04836 0.12374 0.000001000.00000 58 D12 0.00012 -0.00344 0.000001000.00000 59 D13 -0.03914 0.00973 0.000001000.00000 60 D14 0.00001 0.00256 0.000001000.00000 61 D15 0.04849 -0.12463 0.000001000.00000 62 D16 0.06048 -0.05491 0.000001000.00000 63 D17 0.05315 -0.03040 0.000001000.00000 64 D18 -0.01136 -0.02395 0.000001000.00000 65 D19 0.06245 -0.05469 0.000001000.00000 66 D20 0.05512 -0.03017 0.000001000.00000 67 D21 -0.00939 -0.02373 0.000001000.00000 68 D22 -0.00004 0.00140 0.000001000.00000 69 D23 0.03911 -0.00577 0.000001000.00000 70 D24 0.08759 -0.13295 0.000001000.00000 71 D25 -0.08751 0.13092 0.000001000.00000 72 D26 -0.04836 0.12374 0.000001000.00000 73 D27 0.00012 -0.00344 0.000001000.00000 74 D28 -0.03914 0.00973 0.000001000.00000 75 D29 0.00001 0.00256 0.000001000.00000 76 D30 0.04849 -0.12463 0.000001000.00000 77 D31 -0.06060 0.05651 0.000001000.00000 78 D32 -0.06251 0.05628 0.000001000.00000 79 D33 0.01116 0.02673 0.000001000.00000 80 D34 0.00925 0.02651 0.000001000.00000 81 D35 -0.05322 0.03034 0.000001000.00000 82 D36 -0.05513 0.03012 0.000001000.00000 83 D37 -0.06060 0.05651 0.000001000.00000 84 D38 0.01116 0.02673 0.000001000.00000 85 D39 -0.05322 0.03034 0.000001000.00000 86 D40 -0.06251 0.05628 0.000001000.00000 87 D41 0.00925 0.02651 0.000001000.00000 88 D42 -0.05513 0.03012 0.000001000.00000 RFO step: Lambda0=1.398360649D-02 Lambda=-2.75189912D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02825301 RMS(Int)= 0.00017832 Iteration 2 RMS(Cart)= 0.00022068 RMS(Int)= 0.00008120 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008120 ClnCor: largest displacement from symmetrization is 5.86D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62854 -0.00437 0.00000 -0.00393 -0.00407 2.62446 R2 5.87140 0.01037 0.00000 0.06897 0.06910 5.94050 R3 2.03304 0.00027 0.00000 0.00033 0.00033 2.03338 R4 2.03148 -0.00062 0.00000 -0.00151 -0.00151 2.02997 R5 2.62854 -0.00437 0.00000 -0.00393 -0.00407 2.62446 R6 2.03455 -0.00061 0.00000 -0.00099 -0.00099 2.03356 R7 5.87140 0.01037 0.00000 0.06897 0.06910 5.94050 R8 2.03304 0.00027 0.00000 0.00033 0.00033 2.03338 R9 2.03148 -0.00062 0.00000 -0.00151 -0.00151 2.02997 R10 2.62932 -0.00492 0.00000 -0.00419 -0.00434 2.62498 R11 2.03102 -0.00035 0.00000 -0.00107 -0.00107 2.02995 R12 2.03344 0.00013 0.00000 -0.00009 -0.00009 2.03335 R13 2.62932 -0.00492 0.00000 -0.00419 -0.00434 2.62498 R14 2.03376 -0.00032 0.00000 -0.00043 -0.00043 2.03334 R15 2.03102 -0.00035 0.00000 -0.00107 -0.00107 2.02995 R16 2.03344 0.00013 0.00000 -0.00009 -0.00009 2.03335 A1 1.00309 0.00579 0.00000 0.00406 0.00396 1.00704 A2 2.07683 -0.00317 0.00000 -0.00107 -0.00097 2.07586 A3 2.08256 -0.00047 0.00000 -0.00705 -0.00714 2.07542 A4 2.45667 -0.00155 0.00000 -0.00915 -0.00911 2.44756 A5 1.68959 0.00064 0.00000 0.01012 0.01021 1.69980 A6 1.98625 0.00066 0.00000 0.00142 0.00136 1.98762 A7 2.10054 -0.00379 0.00000 0.00162 0.00133 2.10187 A8 2.06151 0.00213 0.00000 0.00193 0.00200 2.06351 A9 2.06151 0.00213 0.00000 0.00193 0.00200 2.06351 A10 1.00309 0.00579 0.00000 0.00406 0.00396 1.00704 A11 2.07683 -0.00317 0.00000 -0.00107 -0.00097 2.07586 A12 2.08256 -0.00047 0.00000 -0.00705 -0.00714 2.07542 A13 2.45667 -0.00155 0.00000 -0.00915 -0.00911 2.44756 A14 1.68959 0.00064 0.00000 0.01012 0.01021 1.69980 A15 1.98625 0.00066 0.00000 0.00142 0.00136 1.98762 A16 1.00271 0.00592 0.00000 0.00433 0.00423 1.00693 A17 1.68988 0.00054 0.00000 0.00873 0.00880 1.69868 A18 2.46199 -0.00175 0.00000 -0.00993 -0.00989 2.45210 A19 2.07853 -0.00030 0.00000 -0.00604 -0.00611 2.07241 A20 2.07668 -0.00331 0.00000 -0.00101 -0.00090 2.07578 A21 1.98546 0.00077 0.00000 0.00200 0.00195 1.98741 A22 2.09901 -0.00404 0.00000 0.00116 0.00088 2.09989 A23 2.06300 0.00222 0.00000 0.00204 0.00210 2.06511 A24 2.06300 0.00222 0.00000 0.00204 0.00210 2.06511 A25 1.00271 0.00592 0.00000 0.00433 0.00423 1.00693 A26 1.68988 0.00054 0.00000 0.00873 0.00880 1.69868 A27 2.46199 -0.00175 0.00000 -0.00993 -0.00989 2.45210 A28 2.07853 -0.00030 0.00000 -0.00604 -0.00611 2.07241 A29 2.07668 -0.00331 0.00000 -0.00101 -0.00090 2.07578 A30 1.98546 0.00077 0.00000 0.00200 0.00195 1.98741 D1 0.73792 0.00370 0.00000 0.02703 0.02694 0.76486 D2 -2.03288 0.00180 0.00000 0.01022 0.01018 -2.02269 D3 3.07959 0.00385 0.00000 0.01709 0.01701 3.09660 D4 0.30880 0.00194 0.00000 0.00028 0.00026 0.30905 D5 -0.63460 -0.00160 0.00000 0.00486 0.00488 -0.62973 D6 2.87779 -0.00350 0.00000 -0.01195 -0.01188 2.86591 D7 -3.13975 0.00004 0.00000 -0.00002 -0.00002 -3.13976 D8 1.04380 0.00215 0.00000 0.01414 0.01411 1.05791 D9 -1.44385 0.00229 0.00000 0.00819 0.00813 -1.43573 D10 1.44428 -0.00215 0.00000 -0.00737 -0.00730 1.43698 D11 -0.65536 -0.00003 0.00000 0.00679 0.00683 -0.64853 D12 3.14017 0.00011 0.00000 0.00084 0.00084 3.14102 D13 -1.03513 -0.00234 0.00000 -0.01630 -0.01627 -1.05139 D14 -3.13477 -0.00023 0.00000 -0.00214 -0.00214 -3.13691 D15 0.66077 -0.00009 0.00000 -0.00809 -0.00813 0.65264 D16 -0.73792 -0.00370 0.00000 -0.02703 -0.02694 -0.76486 D17 -3.07959 -0.00385 0.00000 -0.01709 -0.01701 -3.09660 D18 0.63460 0.00160 0.00000 -0.00486 -0.00488 0.62973 D19 2.03288 -0.00180 0.00000 -0.01022 -0.01018 2.02269 D20 -0.30880 -0.00194 0.00000 -0.00028 -0.00026 -0.30905 D21 -2.87779 0.00350 0.00000 0.01195 0.01188 -2.86591 D22 3.13975 -0.00004 0.00000 0.00002 0.00002 3.13976 D23 -1.04380 -0.00215 0.00000 -0.01414 -0.01411 -1.05791 D24 1.44385 -0.00229 0.00000 -0.00819 -0.00813 1.43573 D25 -1.44428 0.00215 0.00000 0.00737 0.00730 -1.43698 D26 0.65536 0.00003 0.00000 -0.00679 -0.00683 0.64853 D27 -3.14017 -0.00011 0.00000 -0.00084 -0.00084 -3.14102 D28 1.03513 0.00234 0.00000 0.01630 0.01627 1.05139 D29 3.13477 0.00023 0.00000 0.00214 0.00214 3.13691 D30 -0.66077 0.00009 0.00000 0.00809 0.00813 -0.65264 D31 0.73938 0.00358 0.00000 0.02668 0.02658 0.76596 D32 -2.03614 0.00185 0.00000 0.01041 0.01038 -2.02577 D33 -0.63634 -0.00150 0.00000 0.00708 0.00709 -0.62925 D34 2.87132 -0.00322 0.00000 -0.00918 -0.00911 2.86221 D35 3.08739 0.00352 0.00000 0.01581 0.01573 3.10312 D36 0.31187 0.00180 0.00000 -0.00045 -0.00047 0.31140 D37 -0.73938 -0.00358 0.00000 -0.02668 -0.02658 -0.76596 D38 0.63634 0.00150 0.00000 -0.00708 -0.00709 0.62925 D39 -3.08739 -0.00352 0.00000 -0.01581 -0.01573 -3.10312 D40 2.03614 -0.00185 0.00000 -0.01041 -0.01038 2.02577 D41 -2.87132 0.00322 0.00000 0.00918 0.00911 -2.86221 D42 -0.31187 -0.00180 0.00000 0.00045 0.00047 -0.31140 Item Value Threshold Converged? Maximum Force 0.010372 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.087083 0.001800 NO RMS Displacement 0.028328 0.001200 NO Predicted change in Energy=-1.398265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020348 1.139425 -0.284356 2 6 0 1.636758 1.724902 0.915168 3 6 0 0.668823 1.127139 1.711762 4 6 0 0.359674 1.374649 -1.406768 5 6 0 -0.607393 0.774898 -0.610141 6 6 0 -0.991347 1.362368 0.588606 7 1 0 2.741767 1.644232 -0.902849 8 1 0 1.836813 2.772691 1.057069 9 1 0 -0.808729 -0.272407 -0.752907 10 1 0 -1.038089 2.433964 0.647014 11 1 0 -1.716230 0.860640 1.205526 12 1 0 2.066868 0.068101 -0.347885 13 1 0 0.359584 1.622577 2.615489 14 1 0 0.633236 0.055068 1.769501 15 1 0 0.390422 2.446950 -1.462810 16 1 0 0.666149 0.882296 -2.313101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388806 0.000000 3 C 2.410655 1.388806 0.000000 4 C 2.018162 2.673015 3.143576 0.000000 5 C 2.672833 2.874941 2.672833 1.389077 0.000000 6 C 3.143576 2.673015 2.018162 2.409757 1.389077 7 H 1.076016 2.129023 3.376489 2.449689 3.472505 8 H 2.121477 1.076114 2.121477 3.194833 3.570001 9 H 3.196324 3.571012 3.196324 2.122615 1.075996 10 H 3.449248 2.780194 2.398964 2.700724 2.125662 11 H 4.032305 3.474735 2.452708 3.376043 2.129206 12 H 1.074214 2.127272 2.705224 2.396417 2.778490 13 H 3.376489 2.129023 1.076016 4.029891 3.472505 14 H 2.705224 2.127272 1.074214 3.450336 2.778490 15 H 2.398964 2.780194 3.449248 1.074204 2.125662 16 H 2.452708 3.474735 4.032305 1.076001 2.129206 6 7 8 9 10 6 C 0.000000 7 H 4.029891 0.000000 8 H 3.194833 2.435907 0.000000 9 H 2.122615 4.037575 4.421259 0.000000 10 H 1.074204 4.160897 2.923686 3.055623 0.000000 11 H 1.076001 4.993296 4.037585 2.437789 1.801988 12 H 3.450336 1.802128 3.056408 2.923875 4.028385 13 H 2.449689 4.248997 2.435907 4.037575 2.546906 14 H 2.396417 3.756701 3.056408 2.923875 3.116480 15 H 2.700724 2.546906 2.923686 3.055623 2.547973 16 H 3.376043 2.622508 4.037585 2.437789 3.751584 11 12 13 14 15 11 H 0.000000 12 H 4.165697 0.000000 13 H 2.622508 3.756701 0.000000 14 H 2.546959 2.557107 1.802128 0.000000 15 H 3.751584 3.116480 4.160897 4.028385 0.000000 16 H 4.249346 2.546959 4.993296 4.165697 1.801988 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000172 -1.009279 1.205328 2 6 0 -0.629131 -1.292788 0.000000 3 6 0 -0.000172 -1.009279 -1.205328 4 6 0 -0.000172 1.008882 1.204878 5 6 0 0.630678 1.291426 0.000000 6 6 0 -0.000172 1.008882 -1.204878 7 1 0 -0.526102 -1.199890 2.124498 8 1 0 -1.698373 -1.414202 0.000000 9 1 0 1.699620 1.414433 0.000000 10 1 0 -1.064133 1.139744 -1.273987 11 1 0 0.523135 1.203576 -2.124673 12 1 0 1.063897 -1.137078 1.278553 13 1 0 -0.526102 -1.199890 -2.124498 14 1 0 1.063897 -1.137078 -1.278553 15 1 0 -1.064133 1.139744 1.273987 16 1 0 0.523135 1.203576 2.124673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5943570 4.0418193 2.4775642 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8925971091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001261 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619287280 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000359939 0.001071682 -0.000591983 2 6 0.000641694 0.000273419 0.000436159 3 6 -0.000422101 0.001064573 0.000563043 4 6 -0.000339055 -0.001182341 -0.000514360 5 6 -0.000727065 0.000142928 -0.000491399 6 6 -0.000596722 -0.001184683 -0.000133802 7 1 0.000401357 -0.000281050 0.000187988 8 1 -0.000239588 -0.000178209 -0.000163316 9 1 0.000339544 0.000100520 0.000230516 10 1 0.000524877 0.000058357 0.000582027 11 1 -0.000182608 0.000177648 0.000019809 12 1 -0.000370508 -0.000009977 -0.000282150 13 1 0.000325193 -0.000281742 0.000300478 14 1 -0.000399501 -0.000010241 -0.000239329 15 1 0.000734978 0.000060267 0.000271721 16 1 -0.000050435 0.000178850 -0.000175402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184683 RMS 0.000477063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765082 RMS 0.000335565 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00817 0.01420 0.01932 0.02107 Eigenvalues --- 0.02128 0.02174 0.02333 0.02395 0.03048 Eigenvalues --- 0.03257 0.03703 0.03772 0.05743 0.06383 Eigenvalues --- 0.08528 0.08972 0.09211 0.10717 0.11074 Eigenvalues --- 0.11917 0.12522 0.14519 0.15018 0.15038 Eigenvalues --- 0.15495 0.18111 0.31571 0.36030 0.36030 Eigenvalues --- 0.36031 0.36060 0.36063 0.36063 0.36080 Eigenvalues --- 0.36136 0.36368 0.36385 0.43432 0.45649 Eigenvalues --- 0.45667 0.465151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D15 D26 1 0.26957 0.26957 0.23231 0.23231 0.23143 D11 D24 D9 D25 D10 1 0.23143 0.23022 0.23022 0.22938 0.22938 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9687 Tangent TS vect // Eig F Eigenval 1 R1 0.03241 -0.00511 0.00000 0.01420 2 R2 -0.65881 0.63177 -0.00009 0.00817 3 R3 0.00172 0.00000 0.00000 0.00538 4 R4 0.00143 0.00000 -0.00010 0.01932 5 R5 -0.03241 0.00511 -0.00027 0.02107 6 R6 0.00000 0.00000 0.00000 0.02128 7 R7 0.65881 -0.63177 -0.00005 0.02174 8 R8 -0.00172 0.00000 0.00000 0.02333 9 R9 -0.00143 0.00000 0.00008 0.02395 10 R10 -0.03250 0.00510 0.00009 0.03048 11 R11 -0.00143 0.00000 0.00012 0.03257 12 R12 -0.00172 0.00000 0.00000 0.03703 13 R13 0.03250 -0.00510 0.00000 0.03772 14 R14 0.00000 0.00000 0.00004 0.05743 15 R15 0.00143 0.00000 0.00000 0.06383 16 R16 0.00172 0.00000 0.00000 0.08528 17 A1 0.07329 -0.07412 0.00010 0.08972 18 A2 -0.00201 -0.02111 -0.00040 0.09211 19 A3 -0.01466 0.00042 0.00222 0.10717 20 A4 -0.01728 0.02428 0.00000 0.11074 21 A5 0.00919 0.01537 0.00000 0.11917 22 A6 -0.01573 0.01986 0.00016 0.12522 23 A7 0.00000 0.00000 -0.00183 0.14519 24 A8 0.00839 0.00105 0.00000 0.15018 25 A9 -0.00839 -0.00105 0.00000 0.15038 26 A10 -0.07329 0.07412 0.00028 0.15495 27 A11 0.00201 0.02111 0.00000 0.18111 28 A12 0.01466 -0.00042 0.00099 0.31571 29 A13 0.01728 -0.02428 0.00000 0.36030 30 A14 -0.00919 -0.01537 0.00000 0.36030 31 A15 0.01573 -0.01986 0.00007 0.36031 32 A16 -0.07322 0.07457 0.00002 0.36060 33 A17 -0.00947 -0.01571 0.00000 0.36063 34 A18 0.01726 -0.02488 0.00000 0.36063 35 A19 0.01463 -0.00002 0.00013 0.36080 36 A20 0.00242 0.02219 0.00009 0.36136 37 A21 0.01573 -0.02015 0.00000 0.36368 38 A22 0.00000 0.00000 -0.00033 0.36385 39 A23 -0.00822 -0.00107 0.00000 0.43432 40 A24 0.00822 0.00107 0.00036 0.45649 41 A25 0.07322 -0.07457 0.00000 0.45667 42 A26 0.00947 0.01571 0.00012 0.46515 43 A27 -0.01726 0.02488 0.000001000.00000 44 A28 -0.01463 0.00002 0.000001000.00000 45 A29 -0.00242 -0.02219 0.000001000.00000 46 A30 -0.01573 0.02015 0.000001000.00000 47 D1 0.06199 -0.05638 0.000001000.00000 48 D2 0.06366 -0.05617 0.000001000.00000 49 D3 0.05389 -0.03204 0.000001000.00000 50 D4 0.05555 -0.03183 0.000001000.00000 51 D5 -0.01074 -0.02706 0.000001000.00000 52 D6 -0.00908 -0.02685 0.000001000.00000 53 D7 -0.00004 0.00112 0.000001000.00000 54 D8 0.03910 -0.00429 0.000001000.00000 55 D9 0.08757 -0.13208 0.000001000.00000 56 D10 -0.08752 0.13062 0.000001000.00000 57 D11 -0.04837 0.12521 0.000001000.00000 58 D12 0.00010 -0.00258 0.000001000.00000 59 D13 -0.03911 0.00720 0.000001000.00000 60 D14 0.00003 0.00179 0.000001000.00000 61 D15 0.04851 -0.12600 0.000001000.00000 62 D16 0.06199 -0.05638 0.000001000.00000 63 D17 0.05389 -0.03204 0.000001000.00000 64 D18 -0.01074 -0.02706 0.000001000.00000 65 D19 0.06366 -0.05617 0.000001000.00000 66 D20 0.05555 -0.03183 0.000001000.00000 67 D21 -0.00908 -0.02685 0.000001000.00000 68 D22 -0.00004 0.00112 0.000001000.00000 69 D23 0.03910 -0.00429 0.000001000.00000 70 D24 0.08757 -0.13208 0.000001000.00000 71 D25 -0.08752 0.13062 0.000001000.00000 72 D26 -0.04837 0.12521 0.000001000.00000 73 D27 0.00010 -0.00258 0.000001000.00000 74 D28 -0.03911 0.00720 0.000001000.00000 75 D29 0.00003 0.00179 0.000001000.00000 76 D30 0.04851 -0.12600 0.000001000.00000 77 D31 -0.06212 0.05766 0.000001000.00000 78 D32 -0.06373 0.05745 0.000001000.00000 79 D33 0.01057 0.02910 0.000001000.00000 80 D34 0.00895 0.02889 0.000001000.00000 81 D35 -0.05396 0.03211 0.000001000.00000 82 D36 -0.05557 0.03190 0.000001000.00000 83 D37 -0.06212 0.05766 0.000001000.00000 84 D38 0.01056 0.02910 0.000001000.00000 85 D39 -0.05396 0.03211 0.000001000.00000 86 D40 -0.06373 0.05745 0.000001000.00000 87 D41 0.00895 0.02889 0.000001000.00000 88 D42 -0.05557 0.03190 0.000001000.00000 RFO step: Lambda0=1.420194989D-02 Lambda=-8.10053888D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622330 RMS(Int)= 0.00002078 Iteration 2 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 ClnCor: largest displacement from symmetrization is 3.79D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62446 0.00017 0.00000 0.00078 0.00078 2.62524 R2 5.94050 0.00059 0.00000 0.00952 0.00953 5.95002 R3 2.03338 0.00003 0.00000 0.00012 0.00012 2.03350 R4 2.02997 0.00001 0.00000 -0.00010 -0.00010 2.02987 R5 2.62446 0.00017 0.00000 0.00078 0.00078 2.62524 R6 2.03356 -0.00024 0.00000 -0.00063 -0.00063 2.03293 R7 5.94050 0.00059 0.00000 0.00952 0.00953 5.95002 R8 2.03338 0.00003 0.00000 0.00012 0.00012 2.03350 R9 2.02997 0.00001 0.00000 -0.00010 -0.00010 2.02987 R10 2.62498 -0.00013 0.00000 0.00028 0.00027 2.62524 R11 2.02995 0.00007 0.00000 0.00005 0.00005 2.03000 R12 2.03335 0.00005 0.00000 0.00011 0.00011 2.03346 R13 2.62498 -0.00013 0.00000 0.00028 0.00027 2.62524 R14 2.03334 -0.00019 0.00000 -0.00046 -0.00046 2.03287 R15 2.02995 0.00007 0.00000 0.00005 0.00005 2.03000 R16 2.03335 0.00005 0.00000 0.00011 0.00011 2.03346 A1 1.00704 0.00009 0.00000 0.00128 0.00128 1.00832 A2 2.07586 -0.00005 0.00000 -0.00077 -0.00077 2.07509 A3 2.07542 0.00010 0.00000 0.00175 0.00175 2.07717 A4 2.44756 0.00061 0.00000 0.00466 0.00466 2.45222 A5 1.69980 -0.00049 0.00000 -0.00346 -0.00346 1.69633 A6 1.98762 -0.00008 0.00000 -0.00125 -0.00124 1.98637 A7 2.10187 0.00069 0.00000 0.00409 0.00408 2.10595 A8 2.06351 -0.00038 0.00000 -0.00177 -0.00177 2.06174 A9 2.06351 -0.00038 0.00000 -0.00177 -0.00177 2.06174 A10 1.00704 0.00009 0.00000 0.00128 0.00128 1.00832 A11 2.07586 -0.00005 0.00000 -0.00077 -0.00077 2.07509 A12 2.07542 0.00010 0.00000 0.00175 0.00175 2.07717 A13 2.44756 0.00061 0.00000 0.00466 0.00466 2.45222 A14 1.69980 -0.00049 0.00000 -0.00346 -0.00346 1.69633 A15 1.98762 -0.00008 0.00000 -0.00125 -0.00124 1.98637 A16 1.00693 0.00011 0.00000 0.00163 0.00162 1.00855 A17 1.69868 -0.00049 0.00000 -0.00397 -0.00396 1.69472 A18 2.45210 0.00045 0.00000 0.00313 0.00314 2.45524 A19 2.07241 0.00021 0.00000 0.00368 0.00368 2.07609 A20 2.07578 -0.00006 0.00000 -0.00146 -0.00146 2.07432 A21 1.98741 -0.00004 0.00000 -0.00070 -0.00070 1.98671 A22 2.09989 0.00067 0.00000 0.00532 0.00531 2.10519 A23 2.06511 -0.00039 0.00000 -0.00244 -0.00243 2.06268 A24 2.06511 -0.00039 0.00000 -0.00244 -0.00243 2.06268 A25 1.00693 0.00011 0.00000 0.00163 0.00162 1.00855 A26 1.69868 -0.00049 0.00000 -0.00397 -0.00396 1.69472 A27 2.45210 0.00045 0.00000 0.00313 0.00314 2.45524 A28 2.07241 0.00021 0.00000 0.00368 0.00368 2.07609 A29 2.07578 -0.00006 0.00000 -0.00146 -0.00146 2.07432 A30 1.98741 -0.00004 0.00000 -0.00070 -0.00070 1.98671 D1 0.76486 -0.00074 0.00000 -0.00411 -0.00411 0.76075 D2 -2.02269 -0.00043 0.00000 -0.00542 -0.00542 -2.02811 D3 3.09660 0.00002 0.00000 0.00193 0.00193 3.09853 D4 0.30905 0.00033 0.00000 0.00062 0.00061 0.30967 D5 -0.62973 -0.00005 0.00000 0.00104 0.00104 -0.62868 D6 2.86591 0.00026 0.00000 -0.00027 -0.00027 2.86564 D7 -3.13976 -0.00001 0.00000 -0.00147 -0.00147 -3.14123 D8 1.05791 -0.00056 0.00000 -0.00814 -0.00814 1.04977 D9 -1.43573 -0.00019 0.00000 -0.00351 -0.00351 -1.43924 D10 1.43698 0.00026 0.00000 0.00055 0.00055 1.43753 D11 -0.64853 -0.00029 0.00000 -0.00612 -0.00612 -0.65465 D12 3.14102 0.00008 0.00000 -0.00149 -0.00150 3.13952 D13 -1.05139 0.00042 0.00000 0.00263 0.00263 -1.04877 D14 -3.13691 -0.00013 0.00000 -0.00404 -0.00404 -3.14095 D15 0.65264 0.00023 0.00000 0.00059 0.00059 0.65323 D16 -0.76486 0.00074 0.00000 0.00411 0.00411 -0.76075 D17 -3.09660 -0.00002 0.00000 -0.00193 -0.00193 -3.09853 D18 0.62973 0.00005 0.00000 -0.00104 -0.00104 0.62868 D19 2.02269 0.00043 0.00000 0.00542 0.00542 2.02811 D20 -0.30905 -0.00033 0.00000 -0.00062 -0.00061 -0.30967 D21 -2.86591 -0.00026 0.00000 0.00027 0.00027 -2.86564 D22 3.13976 0.00001 0.00000 0.00147 0.00147 3.14123 D23 -1.05791 0.00056 0.00000 0.00814 0.00814 -1.04977 D24 1.43573 0.00019 0.00000 0.00351 0.00351 1.43924 D25 -1.43698 -0.00026 0.00000 -0.00055 -0.00055 -1.43753 D26 0.64853 0.00029 0.00000 0.00612 0.00612 0.65465 D27 -3.14102 -0.00008 0.00000 0.00149 0.00150 -3.13952 D28 1.05139 -0.00042 0.00000 -0.00263 -0.00263 1.04877 D29 3.13691 0.00013 0.00000 0.00404 0.00404 3.14095 D30 -0.65264 -0.00023 0.00000 -0.00059 -0.00059 -0.65323 D31 0.76596 -0.00077 0.00000 -0.00528 -0.00529 0.76067 D32 -2.02577 -0.00034 0.00000 -0.00619 -0.00619 -2.03196 D33 -0.62925 -0.00002 0.00000 0.00174 0.00174 -0.62751 D34 2.86221 0.00040 0.00000 0.00084 0.00084 2.86305 D35 3.10312 -0.00020 0.00000 -0.00078 -0.00078 3.10234 D36 0.31140 0.00022 0.00000 -0.00168 -0.00168 0.30971 D37 -0.76596 0.00077 0.00000 0.00528 0.00529 -0.76067 D38 0.62925 0.00002 0.00000 -0.00174 -0.00174 0.62751 D39 -3.10312 0.00020 0.00000 0.00078 0.00078 -3.10234 D40 2.02577 0.00034 0.00000 0.00619 0.00619 2.03196 D41 -2.86221 -0.00040 0.00000 -0.00084 -0.00084 -2.86305 D42 -0.31140 -0.00022 0.00000 0.00168 0.00168 -0.30971 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.018541 0.001800 NO RMS Displacement 0.006221 0.001200 NO Predicted change in Energy=-4.055910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022915 1.143718 -0.284718 2 6 0 1.639039 1.726048 0.916719 3 6 0 0.669417 1.131414 1.714317 4 6 0 0.358711 1.370374 -1.409807 5 6 0 -0.610899 0.775303 -0.612512 6 6 0 -0.994501 1.358072 0.588805 7 1 0 2.747326 1.649032 -0.899401 8 1 0 1.842696 2.772467 1.061051 9 1 0 -0.817412 -0.270257 -0.758773 10 1 0 -1.037262 2.429296 0.656825 11 1 0 -1.721508 0.854164 1.201540 12 1 0 2.067155 0.072699 -0.353867 13 1 0 0.364822 1.627374 2.619411 14 1 0 0.627762 0.059614 1.772028 15 1 0 0.399866 2.442360 -1.465724 16 1 0 0.660525 0.875818 -2.316577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389216 0.000000 3 C 2.414177 1.389216 0.000000 4 C 2.021577 2.679266 3.148617 0.000000 5 C 2.679581 2.881785 2.679581 1.389220 0.000000 6 C 3.148617 2.679266 2.021577 2.413666 1.389220 7 H 1.076080 2.128972 3.378928 2.458382 3.481864 8 H 2.120471 1.075778 2.120471 3.205186 3.579050 9 H 3.208039 3.581433 3.208039 2.121033 1.075750 10 H 3.450202 2.779332 2.390719 2.709432 2.128072 11 H 4.038999 3.483473 2.460961 3.378301 2.128487 12 H 1.074160 2.128670 2.711445 2.391181 2.780741 13 H 3.378928 2.128972 1.076080 4.037410 3.481864 14 H 2.711445 2.128670 1.074160 3.451746 2.780741 15 H 2.390719 2.779332 3.450202 1.074232 2.128072 16 H 2.460961 3.483473 4.038999 1.076061 2.128487 6 7 8 9 10 6 C 0.000000 7 H 4.037410 0.000000 8 H 3.205186 2.433893 0.000000 9 H 2.121033 4.051025 4.432393 0.000000 10 H 1.074232 4.165784 2.928365 3.056115 0.000000 11 H 1.076061 5.001625 4.050083 2.434038 1.801651 12 H 3.451746 1.801406 3.056325 2.932967 4.026469 13 H 2.458382 4.249568 2.433893 4.051025 2.541783 14 H 2.391181 3.762357 3.056325 2.932967 3.103445 15 H 2.709432 2.541783 2.928365 3.056115 2.563342 16 H 3.378301 2.638368 4.050083 2.434038 3.759906 11 12 13 14 15 11 H 0.000000 12 H 4.169407 0.000000 13 H 2.638368 3.762357 0.000000 14 H 2.544767 2.567383 1.801406 0.000000 15 H 3.759906 3.103445 4.165784 4.026469 0.000000 16 H 4.248729 2.544767 5.001625 4.169407 1.801651 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 -1.011004 1.207088 2 6 0 -0.624666 -1.298500 0.000000 3 6 0 -0.000002 -1.011004 -1.207088 4 6 0 -0.000002 1.010573 1.206833 5 6 0 0.625113 1.298178 0.000000 6 6 0 -0.000002 1.010573 -1.206833 7 1 0 -0.526105 -1.208487 2.124784 8 1 0 -1.692480 -1.429158 0.000000 9 1 0 1.692462 1.432358 0.000000 10 1 0 -1.065170 1.128013 -1.281671 11 1 0 0.525068 1.211435 -2.124364 12 1 0 1.064904 -1.129010 1.283691 13 1 0 -0.526105 -1.208487 -2.124784 14 1 0 1.064904 -1.129010 -1.283691 15 1 0 -1.065170 1.128013 1.281671 16 1 0 0.525068 1.211435 2.124364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889676 4.0271968 2.4668396 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6611288119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001707 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619309826 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000018374 -0.000233520 -0.000199873 2 6 -0.000230370 0.000052160 -0.000155657 3 6 -0.000191066 -0.000235090 0.000055182 4 6 -0.000087372 0.000208923 -0.000053402 5 6 0.000122171 0.000135165 0.000083551 6 6 -0.000083222 0.000208961 -0.000059531 7 1 0.000015900 -0.000135267 -0.000020663 8 1 -0.000144187 0.000127056 -0.000096843 9 1 0.000237692 -0.000143147 0.000160054 10 1 0.000015495 -0.000021506 -0.000084339 11 1 0.000109049 0.000134604 0.000214690 12 1 -0.000041020 -0.000038976 0.000168221 13 1 -0.000012508 -0.000135525 0.000021294 14 1 0.000141179 -0.000037320 -0.000100875 15 1 -0.000072430 -0.000022306 0.000045521 16 1 0.000239061 0.000135786 0.000022671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239061 RMS 0.000131957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494491 RMS 0.000190156 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00538 0.01420 0.01763 0.02122 Eigenvalues --- 0.02171 0.02313 0.02329 0.02886 0.03013 Eigenvalues --- 0.03197 0.03699 0.03757 0.05684 0.06394 Eigenvalues --- 0.08491 0.08506 0.09109 0.11075 0.11922 Eigenvalues --- 0.12507 0.12658 0.15032 0.15054 0.15408 Eigenvalues --- 0.17057 0.18137 0.31633 0.36030 0.36030 Eigenvalues --- 0.36035 0.36062 0.36063 0.36063 0.36086 Eigenvalues --- 0.36137 0.36367 0.36402 0.43455 0.45647 Eigenvalues --- 0.45667 0.473701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D26 D11 D23 1 -0.30729 0.30729 -0.27364 0.27364 -0.25087 D8 D28 D13 D30 D15 1 0.25087 -0.20773 0.20773 -0.19334 0.19334 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9682 Tangent TS vect // Eig F Eigenval 1 R1 0.03263 -0.00511 0.00000 0.01420 2 R2 -0.65902 0.63122 0.00000 0.00538 3 R3 0.00172 0.00000 -0.00013 0.00180 4 R4 0.00143 0.00000 0.00007 0.01763 5 R5 -0.03263 0.00511 0.00000 0.02122 6 R6 0.00000 0.00000 0.00001 0.02171 7 R7 0.65902 -0.63122 -0.00004 0.02313 8 R8 -0.00172 0.00000 0.00000 0.02329 9 R9 -0.00143 0.00000 -0.00002 0.02886 10 R10 -0.03264 0.00511 0.00017 0.03013 11 R11 -0.00143 0.00000 0.00030 0.03197 12 R12 -0.00172 0.00000 0.00000 0.03699 13 R13 0.03264 -0.00511 0.00000 0.03757 14 R14 0.00000 0.00000 -0.00028 0.05684 15 R15 0.00143 0.00000 0.00000 0.06394 16 R16 0.00172 0.00000 0.00024 0.08491 17 A1 0.07348 -0.07432 0.00000 0.08506 18 A2 -0.00247 -0.02159 0.00007 0.09109 19 A3 -0.01448 0.00032 0.00000 0.11075 20 A4 -0.01682 0.02446 0.00000 0.11922 21 A5 0.00860 0.01573 -0.00021 0.12507 22 A6 -0.01562 0.02014 -0.00054 0.12658 23 A7 0.00000 0.00000 0.00000 0.15032 24 A8 0.00848 0.00102 0.00000 0.15054 25 A9 -0.00848 -0.00102 -0.00016 0.15408 26 A10 -0.07348 0.07432 0.00115 0.17057 27 A11 0.00247 0.02159 0.00000 0.18137 28 A12 0.01448 -0.00032 -0.00011 0.31633 29 A13 0.01682 -0.02446 0.00000 0.36030 30 A14 -0.00860 -0.01573 0.00000 0.36030 31 A15 0.01562 -0.02014 -0.00004 0.36035 32 A16 -0.07338 0.07457 -0.00004 0.36062 33 A17 -0.00869 -0.01594 0.00000 0.36063 34 A18 0.01674 -0.02482 0.00000 0.36063 35 A19 0.01443 -0.00008 -0.00007 0.36086 36 A20 0.00269 0.02220 -0.00001 0.36137 37 A21 0.01562 -0.02032 0.00000 0.36367 38 A22 0.00000 0.00000 0.00011 0.36402 39 A23 -0.00835 -0.00104 0.00000 0.43455 40 A24 0.00835 0.00104 0.00020 0.45647 41 A25 0.07338 -0.07457 0.00000 0.45667 42 A26 0.00869 0.01594 0.00106 0.47370 43 A27 -0.01674 0.02482 0.000001000.00000 44 A28 -0.01443 0.00008 0.000001000.00000 45 A29 -0.00269 -0.02220 0.000001000.00000 46 A30 -0.01562 0.02032 0.000001000.00000 47 D1 0.06135 -0.05591 0.000001000.00000 48 D2 0.06302 -0.05571 0.000001000.00000 49 D3 0.05381 -0.03112 0.000001000.00000 50 D4 0.05548 -0.03092 0.000001000.00000 51 D5 -0.01106 -0.02662 0.000001000.00000 52 D6 -0.00939 -0.02642 0.000001000.00000 53 D7 -0.00007 0.00078 0.000001000.00000 54 D8 0.03899 -0.00515 0.000001000.00000 55 D9 0.08769 -0.13319 0.000001000.00000 56 D10 -0.08769 0.13247 0.000001000.00000 57 D11 -0.04864 0.12653 0.000001000.00000 58 D12 0.00006 -0.00150 0.000001000.00000 59 D13 -0.03903 0.00698 0.000001000.00000 60 D14 0.00003 0.00104 0.000001000.00000 61 D15 0.04873 -0.12699 0.000001000.00000 62 D16 0.06135 -0.05591 0.000001000.00000 63 D17 0.05381 -0.03112 0.000001000.00000 64 D18 -0.01106 -0.02662 0.000001000.00000 65 D19 0.06302 -0.05571 0.000001000.00000 66 D20 0.05548 -0.03092 0.000001000.00000 67 D21 -0.00939 -0.02642 0.000001000.00000 68 D22 -0.00007 0.00078 0.000001000.00000 69 D23 0.03899 -0.00515 0.000001000.00000 70 D24 0.08769 -0.13319 0.000001000.00000 71 D25 -0.08769 0.13247 0.000001000.00000 72 D26 -0.04864 0.12653 0.000001000.00000 73 D27 0.00006 -0.00150 0.000001000.00000 74 D28 -0.03903 0.00698 0.000001000.00000 75 D29 0.00003 0.00104 0.000001000.00000 76 D30 0.04873 -0.12699 0.000001000.00000 77 D31 -0.06140 0.05673 0.000001000.00000 78 D32 -0.06303 0.05653 0.000001000.00000 79 D33 0.01098 0.02777 0.000001000.00000 80 D34 0.00935 0.02756 0.000001000.00000 81 D35 -0.05381 0.03115 0.000001000.00000 82 D36 -0.05544 0.03095 0.000001000.00000 83 D37 -0.06140 0.05673 0.000001000.00000 84 D38 0.01098 0.02777 0.000001000.00000 85 D39 -0.05381 0.03115 0.000001000.00000 86 D40 -0.06303 0.05653 0.000001000.00000 87 D41 0.00935 0.02756 0.000001000.00000 88 D42 -0.05544 0.03095 0.000001000.00000 RFO step: Lambda0=1.420035234D-02 Lambda=-2.84455055D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00772759 RMS(Int)= 0.00005237 Iteration 2 RMS(Cart)= 0.00005568 RMS(Int)= 0.00001325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001325 ClnCor: largest displacement from symmetrization is 8.65D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00037 0.00000 0.00102 0.00101 2.62625 R2 5.95002 -0.00049 0.00000 0.00265 0.00267 5.95269 R3 2.03350 -0.00004 0.00000 -0.00021 -0.00021 2.03329 R4 2.02987 0.00003 0.00000 0.00008 0.00008 2.02995 R5 2.62524 0.00037 0.00000 0.00102 0.00101 2.62625 R6 2.03293 0.00008 0.00000 0.00029 0.00029 2.03322 R7 5.95002 -0.00049 0.00000 0.00265 0.00267 5.95269 R8 2.03350 -0.00004 0.00000 -0.00021 -0.00021 2.03329 R9 2.02987 0.00003 0.00000 0.00008 0.00008 2.02995 R10 2.62524 0.00035 0.00000 0.00093 0.00092 2.62617 R11 2.03000 -0.00003 0.00000 -0.00012 -0.00012 2.02989 R12 2.03346 -0.00001 0.00000 -0.00010 -0.00010 2.03336 R13 2.62524 0.00035 0.00000 0.00093 0.00092 2.62617 R14 2.03287 0.00007 0.00000 0.00025 0.00025 2.03312 R15 2.03000 -0.00003 0.00000 -0.00012 -0.00012 2.02989 R16 2.03346 -0.00001 0.00000 -0.00010 -0.00010 2.03336 A1 1.00832 -0.00029 0.00000 -0.00516 -0.00520 1.00313 A2 2.07509 0.00025 0.00000 0.00436 0.00438 2.07948 A3 2.07717 -0.00017 0.00000 -0.00480 -0.00479 2.07238 A4 2.45222 -0.00002 0.00000 0.00062 0.00064 2.45286 A5 1.69633 0.00012 0.00000 0.00179 0.00178 1.69811 A6 1.98637 -0.00004 0.00000 -0.00006 -0.00007 1.98630 A7 2.10595 -0.00029 0.00000 -0.00394 -0.00398 2.10197 A8 2.06174 0.00016 0.00000 0.00340 0.00340 2.06514 A9 2.06174 0.00016 0.00000 0.00340 0.00340 2.06514 A10 1.00832 -0.00029 0.00000 -0.00516 -0.00520 1.00313 A11 2.07509 0.00025 0.00000 0.00436 0.00438 2.07948 A12 2.07717 -0.00017 0.00000 -0.00480 -0.00479 2.07238 A13 2.45222 -0.00002 0.00000 0.00062 0.00064 2.45286 A14 1.69633 0.00012 0.00000 0.00179 0.00178 1.69811 A15 1.98637 -0.00004 0.00000 -0.00006 -0.00007 1.98630 A16 1.00855 -0.00032 0.00000 -0.00161 -0.00158 1.00697 A17 1.69472 0.00020 0.00000 -0.00258 -0.00258 1.69214 A18 2.45524 -0.00014 0.00000 -0.00188 -0.00189 2.45335 A19 2.07609 -0.00012 0.00000 0.00356 0.00354 2.07963 A20 2.07432 0.00028 0.00000 0.00308 0.00306 2.07739 A21 1.98671 -0.00006 0.00000 -0.00060 -0.00064 1.98608 A22 2.10519 -0.00022 0.00000 0.00355 0.00353 2.10873 A23 2.06268 0.00012 0.00000 -0.00131 -0.00130 2.06137 A24 2.06268 0.00012 0.00000 -0.00131 -0.00130 2.06137 A25 1.00855 -0.00032 0.00000 -0.00161 -0.00158 1.00697 A26 1.69472 0.00020 0.00000 -0.00258 -0.00258 1.69214 A27 2.45524 -0.00014 0.00000 -0.00188 -0.00189 2.45335 A28 2.07609 -0.00012 0.00000 0.00356 0.00354 2.07963 A29 2.07432 0.00028 0.00000 0.00308 0.00306 2.07739 A30 1.98671 -0.00006 0.00000 -0.00060 -0.00064 1.98608 D1 0.76075 0.00028 0.00000 0.01189 0.01188 0.77263 D2 -2.02811 0.00015 0.00000 0.00213 0.00212 -2.02599 D3 3.09853 0.00012 0.00000 0.01031 0.01029 3.10882 D4 0.30967 -0.00001 0.00000 0.00055 0.00054 0.31021 D5 -0.62868 0.00019 0.00000 0.00940 0.00940 -0.61929 D6 2.86564 0.00006 0.00000 -0.00037 -0.00036 2.86529 D7 -3.14123 -0.00001 0.00000 -0.01083 -0.01084 3.13112 D8 1.04977 0.00019 0.00000 -0.01714 -0.01714 1.03263 D9 -1.43924 0.00016 0.00000 -0.00671 -0.00671 -1.44595 D10 1.43753 -0.00011 0.00000 -0.01182 -0.01182 1.42571 D11 -0.65465 0.00009 0.00000 -0.01814 -0.01812 -0.67278 D12 3.13952 0.00005 0.00000 -0.00770 -0.00769 3.13183 D13 -1.04877 -0.00023 0.00000 -0.01664 -0.01665 -1.06542 D14 -3.14095 -0.00003 0.00000 -0.02296 -0.02296 3.11928 D15 0.65323 -0.00007 0.00000 -0.01252 -0.01253 0.64070 D16 -0.76075 -0.00028 0.00000 -0.01189 -0.01188 -0.77263 D17 -3.09853 -0.00012 0.00000 -0.01031 -0.01029 -3.10882 D18 0.62868 -0.00019 0.00000 -0.00940 -0.00940 0.61929 D19 2.02811 -0.00015 0.00000 -0.00213 -0.00212 2.02599 D20 -0.30967 0.00001 0.00000 -0.00055 -0.00054 -0.31021 D21 -2.86564 -0.00006 0.00000 0.00037 0.00036 -2.86529 D22 3.14123 0.00001 0.00000 0.01083 0.01084 -3.13112 D23 -1.04977 -0.00019 0.00000 0.01714 0.01714 -1.03263 D24 1.43924 -0.00016 0.00000 0.00671 0.00671 1.44595 D25 -1.43753 0.00011 0.00000 0.01182 0.01182 -1.42571 D26 0.65465 -0.00009 0.00000 0.01814 0.01812 0.67278 D27 -3.13952 -0.00005 0.00000 0.00770 0.00769 -3.13183 D28 1.04877 0.00023 0.00000 0.01664 0.01665 1.06542 D29 3.14095 0.00003 0.00000 0.02296 0.02296 -3.11928 D30 -0.65323 0.00007 0.00000 0.01252 0.01253 -0.64070 D31 0.76067 0.00032 0.00000 0.00172 0.00173 0.76240 D32 -2.03196 0.00025 0.00000 -0.00096 -0.00095 -2.03291 D33 -0.62751 0.00017 0.00000 0.00897 0.00898 -0.61853 D34 2.86305 0.00011 0.00000 0.00629 0.00630 2.86935 D35 3.10234 0.00000 0.00000 -0.00183 -0.00183 3.10051 D36 0.30971 -0.00006 0.00000 -0.00451 -0.00451 0.30520 D37 -0.76067 -0.00032 0.00000 -0.00172 -0.00173 -0.76240 D38 0.62751 -0.00017 0.00000 -0.00897 -0.00898 0.61853 D39 -3.10234 0.00000 0.00000 0.00183 0.00183 -3.10051 D40 2.03196 -0.00025 0.00000 0.00096 0.00095 2.03291 D41 -2.86305 -0.00011 0.00000 -0.00629 -0.00630 -2.86935 D42 -0.30971 0.00006 0.00000 0.00451 0.00451 -0.30520 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.028765 0.001800 NO RMS Displacement 0.007736 0.001200 NO Predicted change in Energy=-1.424228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022166 1.140737 -0.284150 2 6 0 1.631289 1.731525 0.911505 3 6 0 0.669683 1.128442 1.713385 4 6 0 0.358694 1.371875 -1.411786 5 6 0 -0.611429 0.778707 -0.612850 6 6 0 -0.996354 1.359557 0.589536 7 1 0 2.745998 1.640724 -0.903660 8 1 0 1.827598 2.780175 1.050876 9 1 0 -0.820511 -0.266235 -0.760846 10 1 0 -1.032425 2.430431 0.665485 11 1 0 -1.722345 0.856095 1.203746 12 1 0 2.070936 0.069047 -0.339008 13 1 0 0.360423 1.619038 2.619689 14 1 0 0.642984 0.056066 1.769991 15 1 0 0.409695 2.443540 -1.464439 16 1 0 0.662251 0.877772 -2.318157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389751 0.000000 3 C 2.412366 1.389751 0.000000 4 C 2.022901 2.673300 3.150027 0.000000 5 C 2.678607 2.874249 2.678607 1.389707 0.000000 6 C 3.150027 2.673300 2.022901 2.416940 1.389707 7 H 1.075971 2.132052 3.379711 2.455544 3.478500 8 H 2.123183 1.075932 2.123183 3.194635 3.566891 9 H 3.207433 3.577587 3.207433 2.120767 1.075882 10 H 3.449006 2.764845 2.385464 2.714923 2.130626 11 H 4.039334 3.478311 2.460834 3.381976 2.130762 12 H 1.074201 2.126242 2.701508 2.404161 2.788134 13 H 3.379711 2.132052 1.075971 4.039045 3.478500 14 H 2.701508 2.126242 1.074201 3.454834 2.788134 15 H 2.385464 2.764845 3.449006 1.074170 2.130626 16 H 2.460834 3.478311 4.039334 1.076007 2.130762 6 7 8 9 10 6 C 0.000000 7 H 4.039045 0.000000 8 H 3.194635 2.441724 0.000000 9 H 2.120767 4.046836 4.424413 0.000000 10 H 1.074170 4.166813 2.906988 3.057995 0.000000 11 H 1.076007 5.002289 4.040736 2.435684 1.801180 12 H 3.454834 1.801308 3.056338 2.941230 4.026908 13 H 2.455544 4.255047 2.441724 4.046836 2.533238 14 H 2.404161 3.752628 3.056338 2.941230 3.108783 15 H 2.714923 2.533238 2.906988 3.057995 2.572247 16 H 3.381976 2.631520 4.040736 2.435684 3.766270 11 12 13 14 15 11 H 0.000000 12 H 4.169955 0.000000 13 H 2.631520 3.752628 0.000000 14 H 2.560364 2.546977 1.801308 0.000000 15 H 3.766270 3.108783 4.166813 4.026908 0.000000 16 H 4.253301 2.560364 5.002289 4.169955 1.801180 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001295 -1.012500 1.206183 2 6 0 -0.631350 -1.288707 0.000000 3 6 0 0.001295 -1.012500 -1.206183 4 6 0 0.001295 1.010400 1.208470 5 6 0 0.625072 1.296387 0.000000 6 6 0 0.001295 1.010400 -1.208470 7 1 0 -0.519557 -1.206297 2.127524 8 1 0 -1.700647 -1.408006 0.000000 9 1 0 1.692446 1.431423 0.000000 10 1 0 -1.064426 1.120172 -1.286124 11 1 0 0.526158 1.208527 -2.126651 12 1 0 1.065221 -1.144553 1.273488 13 1 0 -0.519557 -1.206297 -2.127524 14 1 0 1.065221 -1.144553 -1.273488 15 1 0 -1.064426 1.120172 1.286124 16 1 0 0.526158 1.208527 2.126651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5821107 4.0346920 2.4702876 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6784238177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001014 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619269299 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000344280 0.000742897 0.000777203 2 6 0.001369281 -0.000984557 0.000921047 3 6 0.000589519 0.000751386 -0.000601960 4 6 0.000376150 -0.000321068 0.001045953 5 6 -0.000737401 0.000256423 -0.000497698 6 6 0.001112660 -0.000314373 -0.000041826 7 1 0.000042375 0.000140405 0.000218543 8 1 -0.000348199 -0.000040281 -0.000236005 9 1 0.000191522 -0.000019042 0.000129558 10 1 -0.000355735 -0.000040690 -0.000602790 11 1 -0.000036982 -0.000056323 -0.000166682 12 1 -0.000569658 -0.000077405 -0.000469888 13 1 0.000217845 0.000142000 -0.000040615 14 1 -0.000647380 -0.000078112 -0.000355097 15 1 -0.000691546 -0.000043743 -0.000106818 16 1 -0.000168171 -0.000057516 0.000027076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369281 RMS 0.000506155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843025 RMS 0.000310344 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00445 0.00538 0.01419 0.02124 0.02150 Eigenvalues --- 0.02235 0.02325 0.02592 0.02896 0.03163 Eigenvalues --- 0.03257 0.03685 0.03744 0.05359 0.06373 Eigenvalues --- 0.08507 0.08536 0.09244 0.11106 0.11948 Eigenvalues --- 0.12517 0.12736 0.15066 0.15077 0.15440 Eigenvalues --- 0.17269 0.18110 0.31586 0.36030 0.36030 Eigenvalues --- 0.36038 0.36062 0.36063 0.36063 0.36086 Eigenvalues --- 0.36144 0.36367 0.36399 0.43440 0.45662 Eigenvalues --- 0.45667 0.482621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D11 D26 D10 1 0.36474 -0.36474 0.27172 -0.27172 0.24255 D25 D9 D24 D15 D30 1 -0.24255 0.23816 -0.23816 0.20729 -0.20729 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9691 Tangent TS vect // Eig F Eigenval 1 R1 0.03297 -0.00503 0.00000 0.01419 2 R2 -0.65881 0.63186 0.00000 0.00538 3 R3 0.00172 0.00000 0.00027 0.00445 4 R4 0.00143 0.00000 0.00000 0.02124 5 R5 -0.03297 0.00503 0.00008 0.02150 6 R6 0.00000 0.00000 -0.00033 0.02235 7 R7 0.65881 -0.63186 0.00000 0.02325 8 R8 -0.00172 0.00000 0.00030 0.02592 9 R9 -0.00143 0.00000 0.00055 0.02896 10 R10 -0.03230 0.00510 -0.00056 0.03163 11 R11 -0.00143 0.00000 0.00100 0.03257 12 R12 -0.00172 0.00000 0.00000 0.03685 13 R13 0.03230 -0.00510 0.00000 0.03744 14 R14 0.00000 0.00000 -0.00039 0.05359 15 R15 0.00143 0.00000 0.00000 0.06373 16 R16 0.00172 0.00000 0.00000 0.08507 17 A1 0.07356 -0.07463 -0.00005 0.08536 18 A2 -0.00276 -0.02237 -0.00056 0.09244 19 A3 -0.01424 0.00027 0.00000 0.11106 20 A4 -0.01741 0.02499 0.00000 0.11948 21 A5 0.00932 0.01571 0.00019 0.12517 22 A6 -0.01557 0.02024 -0.00040 0.12736 23 A7 0.00000 0.00000 0.00000 0.15066 24 A8 0.00791 0.00104 0.00000 0.15077 25 A9 -0.00791 -0.00104 -0.00074 0.15440 26 A10 -0.07356 0.07463 -0.00078 0.17269 27 A11 0.00276 0.02237 0.00000 0.18110 28 A12 0.01424 -0.00027 -0.00020 0.31586 29 A13 0.01741 -0.02499 0.00000 0.36030 30 A14 -0.00932 -0.01571 0.00000 0.36030 31 A15 0.01557 -0.02024 -0.00016 0.36038 32 A16 -0.07286 0.07399 0.00000 0.36062 33 A17 -0.00851 -0.01550 0.00000 0.36063 34 A18 0.01692 -0.02415 0.00000 0.36063 35 A19 0.01425 -0.00060 -0.00004 0.36086 36 A20 0.00201 0.02077 0.00013 0.36144 37 A21 0.01566 -0.02004 -0.00005 0.36367 38 A22 0.00000 0.00000 -0.00004 0.36399 39 A23 -0.00816 -0.00102 0.00000 0.43440 40 A24 0.00816 0.00102 -0.00024 0.45662 41 A25 0.07286 -0.07399 0.00000 0.45667 42 A26 0.00851 0.01550 -0.00215 0.48262 43 A27 -0.01692 0.02415 0.000001000.00000 44 A28 -0.01425 0.00060 0.000001000.00000 45 A29 -0.00201 -0.02077 0.000001000.00000 46 A30 -0.01566 0.02004 0.000001000.00000 47 D1 0.06226 -0.05752 0.000001000.00000 48 D2 0.06378 -0.05732 0.000001000.00000 49 D3 0.05419 -0.03181 0.000001000.00000 50 D4 0.05572 -0.03161 0.000001000.00000 51 D5 -0.01057 -0.02856 0.000001000.00000 52 D6 -0.00904 -0.02836 0.000001000.00000 53 D7 -0.00028 -0.00046 0.000001000.00000 54 D8 0.03908 -0.00776 0.000001000.00000 55 D9 0.08755 -0.13044 0.000001000.00000 56 D10 -0.08789 0.13334 0.000001000.00000 57 D11 -0.04854 0.12603 0.000001000.00000 58 D12 -0.00006 0.00336 0.000001000.00000 59 D13 -0.03937 0.00549 0.000001000.00000 60 D14 -0.00002 -0.00182 0.000001000.00000 61 D15 0.04846 -0.12449 0.000001000.00000 62 D16 0.06226 -0.05752 0.000001000.00000 63 D17 0.05419 -0.03181 0.000001000.00000 64 D18 -0.01057 -0.02856 0.000001000.00000 65 D19 0.06378 -0.05732 0.000001000.00000 66 D20 0.05572 -0.03161 0.000001000.00000 67 D21 -0.00904 -0.02836 0.000001000.00000 68 D22 -0.00028 -0.00046 0.000001000.00000 69 D23 0.03908 -0.00776 0.000001000.00000 70 D24 0.08755 -0.13044 0.000001000.00000 71 D25 -0.08789 0.13334 0.000001000.00000 72 D26 -0.04854 0.12603 0.000001000.00000 73 D27 -0.00006 0.00336 0.000001000.00000 74 D28 -0.03937 0.00549 0.000001000.00000 75 D29 -0.00002 -0.00182 0.000001000.00000 76 D30 0.04846 -0.12449 0.000001000.00000 77 D31 -0.06162 0.05627 0.000001000.00000 78 D32 -0.06320 0.05607 0.000001000.00000 79 D33 0.01097 0.02602 0.000001000.00000 80 D34 0.00940 0.02582 0.000001000.00000 81 D35 -0.05385 0.03223 0.000001000.00000 82 D36 -0.05543 0.03203 0.000001000.00000 83 D37 -0.06162 0.05627 0.000001000.00000 84 D38 0.01097 0.02602 0.000001000.00000 85 D39 -0.05385 0.03223 0.000001000.00000 86 D40 -0.06320 0.05607 0.000001000.00000 87 D41 0.00940 0.02582 0.000001000.00000 88 D42 -0.05543 0.03203 0.000001000.00000 RFO step: Lambda0=1.419089736D-02 Lambda=-9.99390518D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00711277 RMS(Int)= 0.00004143 Iteration 2 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 ClnCor: largest displacement from symmetrization is 4.28D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62625 -0.00081 0.00000 -0.00074 -0.00075 2.62550 R2 5.95269 0.00005 0.00000 -0.00601 -0.00600 5.94669 R3 2.03329 -0.00003 0.00000 0.00012 0.00012 2.03341 R4 2.02995 0.00008 0.00000 -0.00003 -0.00003 2.02992 R5 2.62625 -0.00081 0.00000 -0.00074 -0.00075 2.62550 R6 2.03322 -0.00013 0.00000 -0.00010 -0.00010 2.03312 R7 5.95269 0.00005 0.00000 -0.00601 -0.00600 5.94669 R8 2.03329 -0.00003 0.00000 0.00012 0.00012 2.03341 R9 2.02995 0.00008 0.00000 -0.00003 -0.00003 2.02992 R10 2.62617 -0.00084 0.00000 -0.00067 -0.00068 2.62549 R11 2.02989 -0.00007 0.00000 0.00010 0.00010 2.02999 R12 2.03336 -0.00004 0.00000 0.00007 0.00007 2.03343 R13 2.62617 -0.00084 0.00000 -0.00067 -0.00068 2.62549 R14 2.03312 -0.00004 0.00000 -0.00011 -0.00011 2.03301 R15 2.02989 -0.00007 0.00000 0.00010 0.00010 2.02999 R16 2.03336 -0.00004 0.00000 0.00007 0.00007 2.03343 A1 1.00313 0.00073 0.00000 0.00399 0.00397 1.00710 A2 2.07948 -0.00036 0.00000 -0.00412 -0.00411 2.07537 A3 2.07238 0.00002 0.00000 0.00343 0.00343 2.07581 A4 2.45286 0.00009 0.00000 -0.00060 -0.00058 2.45228 A5 1.69811 -0.00056 0.00000 -0.00074 -0.00075 1.69737 A6 1.98630 0.00026 0.00000 0.00036 0.00035 1.98666 A7 2.10197 -0.00009 0.00000 0.00302 0.00299 2.10496 A8 2.06514 0.00000 0.00000 -0.00295 -0.00295 2.06219 A9 2.06514 0.00000 0.00000 -0.00295 -0.00295 2.06219 A10 1.00313 0.00073 0.00000 0.00399 0.00397 1.00710 A11 2.07948 -0.00036 0.00000 -0.00412 -0.00411 2.07537 A12 2.07238 0.00002 0.00000 0.00343 0.00343 2.07581 A13 2.45286 0.00009 0.00000 -0.00060 -0.00058 2.45228 A14 1.69811 -0.00056 0.00000 -0.00074 -0.00075 1.69737 A15 1.98630 0.00026 0.00000 0.00036 0.00035 1.98666 A16 1.00697 0.00049 0.00000 0.00062 0.00063 1.00760 A17 1.69214 -0.00001 0.00000 0.00298 0.00298 1.69512 A18 2.45335 -0.00008 0.00000 0.00041 0.00040 2.45375 A19 2.07963 0.00000 0.00000 -0.00437 -0.00438 2.07525 A20 2.07739 -0.00045 0.00000 -0.00056 -0.00057 2.07682 A21 1.98608 0.00017 0.00000 0.00030 0.00028 1.98636 A22 2.10873 0.00002 0.00000 -0.00540 -0.00541 2.10331 A23 2.06137 -0.00003 0.00000 0.00185 0.00184 2.06322 A24 2.06137 -0.00003 0.00000 0.00185 0.00184 2.06322 A25 1.00697 0.00049 0.00000 0.00062 0.00063 1.00760 A26 1.69214 -0.00001 0.00000 0.00298 0.00298 1.69512 A27 2.45335 -0.00008 0.00000 0.00041 0.00040 2.45375 A28 2.07963 0.00000 0.00000 -0.00437 -0.00438 2.07525 A29 2.07739 -0.00045 0.00000 -0.00056 -0.00057 2.07682 A30 1.98608 0.00017 0.00000 0.00030 0.00028 1.98636 D1 0.77263 -0.00043 0.00000 -0.00977 -0.00978 0.76285 D2 -2.02599 -0.00009 0.00000 0.00018 0.00018 -2.02581 D3 3.10882 -0.00008 0.00000 -0.00841 -0.00842 3.10040 D4 0.31021 0.00026 0.00000 0.00154 0.00154 0.31174 D5 -0.61929 -0.00013 0.00000 -0.00888 -0.00888 -0.62817 D6 2.86529 0.00020 0.00000 0.00107 0.00107 2.86636 D7 3.13112 0.00020 0.00000 0.01127 0.01126 -3.14080 D8 1.03263 0.00030 0.00000 0.01864 0.01864 1.05127 D9 -1.44595 0.00005 0.00000 0.01086 0.01086 -1.43509 D10 1.42571 0.00001 0.00000 0.01320 0.01321 1.43892 D11 -0.67278 0.00011 0.00000 0.02057 0.02058 -0.65220 D12 3.13183 -0.00014 0.00000 0.01280 0.01280 -3.13855 D13 -1.06542 0.00044 0.00000 0.01504 0.01504 -1.05038 D14 3.11928 0.00054 0.00000 0.02241 0.02241 -3.14149 D15 0.64070 0.00029 0.00000 0.01463 0.01463 0.65533 D16 -0.77263 0.00043 0.00000 0.00977 0.00978 -0.76285 D17 -3.10882 0.00008 0.00000 0.00841 0.00842 -3.10040 D18 0.61929 0.00013 0.00000 0.00888 0.00888 0.62817 D19 2.02599 0.00009 0.00000 -0.00018 -0.00018 2.02581 D20 -0.31021 -0.00026 0.00000 -0.00154 -0.00154 -0.31174 D21 -2.86529 -0.00020 0.00000 -0.00107 -0.00107 -2.86636 D22 -3.13112 -0.00020 0.00000 -0.01127 -0.01126 3.14080 D23 -1.03263 -0.00030 0.00000 -0.01864 -0.01864 -1.05127 D24 1.44595 -0.00005 0.00000 -0.01086 -0.01086 1.43509 D25 -1.42571 -0.00001 0.00000 -0.01320 -0.01321 -1.43892 D26 0.67278 -0.00011 0.00000 -0.02057 -0.02058 0.65220 D27 -3.13183 0.00014 0.00000 -0.01280 -0.01280 3.13855 D28 1.06542 -0.00044 0.00000 -0.01504 -0.01504 1.05038 D29 -3.11928 -0.00054 0.00000 -0.02241 -0.02241 3.14149 D30 -0.64070 -0.00029 0.00000 -0.01463 -0.01463 -0.65533 D31 0.76240 -0.00004 0.00000 0.00027 0.00027 0.76267 D32 -2.03291 0.00013 0.00000 0.00540 0.00539 -2.02752 D33 -0.61853 -0.00036 0.00000 -0.00752 -0.00751 -0.62604 D34 2.86935 -0.00019 0.00000 -0.00239 -0.00239 2.86696 D35 3.10051 0.00010 0.00000 0.00105 0.00105 3.10156 D36 0.30520 0.00027 0.00000 0.00618 0.00617 0.31137 D37 -0.76240 0.00004 0.00000 -0.00027 -0.00027 -0.76267 D38 0.61853 0.00036 0.00000 0.00752 0.00751 0.62604 D39 -3.10051 -0.00010 0.00000 -0.00105 -0.00105 -3.10156 D40 2.03291 -0.00013 0.00000 -0.00540 -0.00539 2.02752 D41 -2.86935 0.00019 0.00000 0.00239 0.00239 -2.86696 D42 -0.30520 -0.00027 0.00000 -0.00618 -0.00617 -0.31137 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.025614 0.001800 NO RMS Displacement 0.007108 0.001200 NO Predicted change in Energy=-5.024633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021332 1.142098 -0.285534 2 6 0 1.636793 1.725778 0.915197 3 6 0 0.668080 1.129797 1.713136 4 6 0 0.358782 1.371973 -1.409100 5 6 0 -0.609893 0.775050 -0.611833 6 6 0 -0.993827 1.359678 0.588621 7 1 0 2.746050 1.646484 -0.900533 8 1 0 1.838487 2.772862 1.058203 9 1 0 -0.812638 -0.271675 -0.755549 10 1 0 -1.036558 2.431053 0.654092 11 1 0 -1.719091 0.857537 1.204836 12 1 0 2.066352 0.070902 -0.351761 13 1 0 0.363312 1.624824 2.618625 14 1 0 0.629430 0.057840 1.770485 15 1 0 0.397579 2.444090 -1.464041 16 1 0 0.664463 0.879205 -2.315527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389355 0.000000 3 C 2.413736 1.389355 0.000000 4 C 2.019731 2.675976 3.146851 0.000000 5 C 2.676666 2.878073 2.676666 1.389347 0.000000 6 C 3.146851 2.675976 2.019731 2.412590 1.389347 7 H 1.076032 2.129228 3.378785 2.456226 3.479239 8 H 2.120956 1.075879 2.120956 3.199937 3.574190 9 H 3.201727 3.575042 3.201727 2.121541 1.075822 10 H 3.448911 2.777120 2.391784 2.706545 2.127665 11 H 4.036451 3.478461 2.455825 3.378589 2.130119 12 H 1.074185 2.127984 2.709285 2.393021 2.779523 13 H 3.378785 2.129228 1.076032 4.035656 3.479239 14 H 2.709285 2.127984 1.074185 3.451081 2.779523 15 H 2.391784 2.777120 3.448911 1.074225 2.127665 16 H 2.455825 3.478461 4.036451 1.076045 2.130119 6 7 8 9 10 6 C 0.000000 7 H 4.035656 0.000000 8 H 3.199937 2.434963 0.000000 9 H 2.121541 4.045321 4.425762 0.000000 10 H 1.074225 4.164196 2.923357 3.056464 0.000000 11 H 1.076045 4.999250 4.043059 2.437188 1.801423 12 H 3.451081 1.801554 3.056225 2.927284 4.026177 13 H 2.456226 4.249986 2.434963 4.045321 2.543429 14 H 2.393021 3.760081 3.056225 2.927284 3.107087 15 H 2.706545 2.543429 2.923357 3.056464 2.558008 16 H 3.378589 2.631336 4.043059 2.437188 3.757705 11 12 13 14 15 11 H 0.000000 12 H 4.167897 0.000000 13 H 2.631336 3.760081 0.000000 14 H 2.544607 2.562976 1.801554 0.000000 15 H 3.757705 3.107087 4.164196 4.026177 0.000000 16 H 4.251442 2.544607 4.999250 4.167897 1.801423 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000031 -1.009868 1.206868 2 6 0 -0.626416 -1.295205 0.000000 3 6 0 -0.000031 -1.009868 -1.206868 4 6 0 -0.000031 1.009863 1.206295 5 6 0 0.627332 1.295435 0.000000 6 6 0 -0.000031 1.009863 -1.206295 7 1 0 -0.525555 -1.206636 2.124993 8 1 0 -1.694844 -1.421610 0.000000 9 1 0 1.695548 1.423142 0.000000 10 1 0 -1.064978 1.130533 -1.279004 11 1 0 0.523229 1.206658 -2.125721 12 1 0 1.064579 -1.131982 1.281488 13 1 0 -0.525555 -1.206636 -2.124993 14 1 0 1.064579 -1.131982 -1.281488 15 1 0 -1.064978 1.130533 1.279004 16 1 0 0.523229 1.206658 2.125721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887607 4.0356212 2.4714021 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7551663284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000330 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319409 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000015603 0.000209868 0.000174291 2 6 0.000203418 0.000000001 0.000137730 3 6 0.000166420 0.000211239 -0.000048455 4 6 0.000032305 -0.000178514 -0.000020206 5 6 -0.000203360 0.000140835 -0.000136824 6 6 -0.000005744 -0.000178860 0.000035990 7 1 0.000057896 -0.000111989 -0.000021256 8 1 -0.000132312 0.000032085 -0.000089388 9 1 0.000161889 -0.000040924 0.000109359 10 1 0.000064611 0.000007968 -0.000009184 11 1 -0.000056560 0.000046397 -0.000074752 12 1 -0.000151538 -0.000039937 -0.000025563 13 1 0.000002404 -0.000112493 0.000060702 14 1 -0.000079780 -0.000039284 -0.000131545 15 1 0.000015421 0.000007521 0.000063467 16 1 -0.000090674 0.000046087 -0.000024368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211239 RMS 0.000105696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138492 RMS 0.000052833 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.01053 0.01419 0.01534 0.02123 Eigenvalues --- 0.02183 0.02297 0.02329 0.02934 0.03005 Eigenvalues --- 0.03611 0.03698 0.03757 0.05078 0.06386 Eigenvalues --- 0.08353 0.08507 0.09169 0.11081 0.11927 Eigenvalues --- 0.12476 0.12591 0.15027 0.15041 0.15537 Eigenvalues --- 0.17609 0.18127 0.31708 0.36030 0.36030 Eigenvalues --- 0.36038 0.36063 0.36063 0.36064 0.36084 Eigenvalues --- 0.36146 0.36368 0.36403 0.43446 0.45667 Eigenvalues --- 0.45695 0.488441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D30 D11 1 0.26990 0.26990 0.23206 0.23206 0.23189 D26 D9 D24 D10 D25 1 0.23189 0.22999 0.22999 0.22978 0.22978 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9685 Tangent TS vect // Eig F Eigenval 1 R1 0.03256 -0.00510 0.00000 0.01419 2 R2 -0.65893 0.63149 -0.00004 0.01053 3 R3 0.00172 0.00000 0.00000 0.00538 4 R4 0.00143 0.00000 0.00025 0.01534 5 R5 -0.03256 0.00510 0.00000 0.02123 6 R6 0.00000 0.00000 0.00000 0.02183 7 R7 0.65893 -0.63149 0.00001 0.02297 8 R8 -0.00172 0.00000 0.00000 0.02329 9 R9 -0.00143 0.00000 0.00004 0.02934 10 R10 -0.03258 0.00510 0.00002 0.03005 11 R11 -0.00143 0.00000 0.00007 0.03611 12 R12 -0.00172 0.00000 0.00000 0.03698 13 R13 0.03258 -0.00510 0.00000 0.03757 14 R14 0.00000 0.00000 -0.00020 0.05078 15 R15 0.00143 0.00000 0.00000 0.06386 16 R16 0.00172 0.00000 0.00008 0.08353 17 A1 0.07333 -0.07440 0.00000 0.08507 18 A2 -0.00242 -0.02183 0.00000 0.09169 19 A3 -0.01454 0.00019 0.00000 0.11081 20 A4 -0.01693 0.02463 0.00000 0.11927 21 A5 0.00887 0.01573 0.00007 0.12476 22 A6 -0.01565 0.02014 -0.00001 0.12591 23 A7 0.00000 0.00000 0.00000 0.15027 24 A8 0.00843 0.00104 0.00000 0.15041 25 A9 -0.00843 -0.00104 -0.00016 0.15537 26 A10 -0.07333 0.07440 -0.00018 0.17609 27 A11 0.00242 0.02183 0.00000 0.18127 28 A12 0.01454 -0.00019 -0.00009 0.31708 29 A13 0.01693 -0.02463 0.00000 0.36030 30 A14 -0.00887 -0.01573 0.00000 0.36030 31 A15 0.01565 -0.02014 -0.00003 0.36038 32 A16 -0.07328 0.07432 0.00000 0.36063 33 A17 -0.00891 -0.01569 0.00000 0.36063 34 A18 0.01705 -0.02458 0.00003 0.36064 35 A19 0.01440 -0.00032 0.00000 0.36084 36 A20 0.00248 0.02171 0.00005 0.36146 37 A21 0.01566 -0.02017 0.00000 0.36368 38 A22 0.00000 0.00000 0.00001 0.36403 39 A23 -0.00836 -0.00105 0.00000 0.43446 40 A24 0.00836 0.00105 0.00000 0.45667 41 A25 0.07328 -0.07432 -0.00008 0.45695 42 A26 0.00891 0.01569 -0.00022 0.48844 43 A27 -0.01705 0.02458 0.000001000.00000 44 A28 -0.01440 0.00032 0.000001000.00000 45 A29 -0.00248 -0.02171 0.000001000.00000 46 A30 -0.01566 0.02017 0.000001000.00000 47 D1 0.06161 -0.05655 0.000001000.00000 48 D2 0.06327 -0.05634 0.000001000.00000 49 D3 0.05382 -0.03135 0.000001000.00000 50 D4 0.05548 -0.03114 0.000001000.00000 51 D5 -0.01091 -0.02750 0.000001000.00000 52 D6 -0.00925 -0.02729 0.000001000.00000 53 D7 -0.00001 0.00006 0.000001000.00000 54 D8 0.03911 -0.00621 0.000001000.00000 55 D9 0.08768 -0.13214 0.000001000.00000 56 D10 -0.08766 0.13244 0.000001000.00000 57 D11 -0.04855 0.12617 0.000001000.00000 58 D12 0.00003 0.00024 0.000001000.00000 59 D13 -0.03907 0.00598 0.000001000.00000 60 D14 0.00004 -0.00030 0.000001000.00000 61 D15 0.04862 -0.12623 0.000001000.00000 62 D16 0.06161 -0.05655 0.000001000.00000 63 D17 0.05382 -0.03135 0.000001000.00000 64 D18 -0.01091 -0.02750 0.000001000.00000 65 D19 0.06327 -0.05634 0.000001000.00000 66 D20 0.05548 -0.03114 0.000001000.00000 67 D21 -0.00925 -0.02729 0.000001000.00000 68 D22 -0.00001 0.00006 0.000001000.00000 69 D23 0.03911 -0.00621 0.000001000.00000 70 D24 0.08768 -0.13214 0.000001000.00000 71 D25 -0.08766 0.13244 0.000001000.00000 72 D26 -0.04855 0.12617 0.000001000.00000 73 D27 0.00003 0.00024 0.000001000.00000 74 D28 -0.03907 0.00598 0.000001000.00000 75 D29 0.00004 -0.00030 0.000001000.00000 76 D30 0.04862 -0.12623 0.000001000.00000 77 D31 -0.06166 0.05664 0.000001000.00000 78 D32 -0.06331 0.05643 0.000001000.00000 79 D33 0.01084 0.02742 0.000001000.00000 80 D34 0.00920 0.02722 0.000001000.00000 81 D35 -0.05393 0.03179 0.000001000.00000 82 D36 -0.05558 0.03159 0.000001000.00000 83 D37 -0.06166 0.05664 0.000001000.00000 84 D38 0.01084 0.02742 0.000001000.00000 85 D39 -0.05393 0.03179 0.000001000.00000 86 D40 -0.06331 0.05643 0.000001000.00000 87 D41 0.00920 0.02722 0.000001000.00000 88 D42 -0.05558 0.03159 0.000001000.00000 RFO step: Lambda0=1.419392113D-02 Lambda=-5.81591279D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164668 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 2.08D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62550 -0.00011 0.00000 -0.00081 -0.00080 2.62469 R2 5.94669 0.00002 0.00000 -0.00134 -0.00134 5.94534 R3 2.03341 0.00000 0.00000 0.00001 0.00001 2.03341 R4 2.02992 0.00004 0.00000 0.00008 0.00008 2.02999 R5 2.62550 -0.00011 0.00000 -0.00081 -0.00080 2.62469 R6 2.03312 -0.00001 0.00000 -0.00007 -0.00007 2.03305 R7 5.94669 0.00002 0.00000 -0.00135 -0.00134 5.94534 R8 2.03341 0.00000 0.00000 0.00001 0.00001 2.03341 R9 2.02992 0.00004 0.00000 0.00008 0.00008 2.02999 R10 2.62549 -0.00004 0.00000 -0.00061 -0.00061 2.62488 R11 2.02999 0.00000 0.00000 -0.00003 -0.00003 2.02996 R12 2.03343 -0.00003 0.00000 -0.00011 -0.00011 2.03332 R13 2.62549 -0.00004 0.00000 -0.00061 -0.00061 2.62488 R14 2.03301 -0.00001 0.00000 -0.00004 -0.00004 2.03297 R15 2.02999 0.00000 0.00000 -0.00003 -0.00003 2.02996 R16 2.03343 -0.00003 0.00000 -0.00011 -0.00011 2.03332 A1 1.00710 0.00012 0.00000 0.00057 0.00057 1.00767 A2 2.07537 -0.00003 0.00000 0.00064 0.00064 2.07601 A3 2.07581 -0.00002 0.00000 -0.00002 -0.00002 2.07580 A4 2.45228 0.00008 0.00000 0.00179 0.00179 2.45407 A5 1.69737 -0.00014 0.00000 -0.00195 -0.00195 1.69541 A6 1.98666 0.00003 0.00000 -0.00041 -0.00040 1.98625 A7 2.10496 -0.00009 0.00000 -0.00194 -0.00194 2.10302 A8 2.06219 0.00004 0.00000 0.00073 0.00073 2.06292 A9 2.06219 0.00004 0.00000 0.00073 0.00073 2.06292 A10 1.00710 0.00012 0.00000 0.00057 0.00057 1.00767 A11 2.07537 -0.00003 0.00000 0.00064 0.00064 2.07601 A12 2.07581 -0.00002 0.00000 -0.00002 -0.00002 2.07580 A13 2.45228 0.00008 0.00000 0.00179 0.00179 2.45407 A14 1.69737 -0.00014 0.00000 -0.00195 -0.00195 1.69541 A15 1.98666 0.00003 0.00000 -0.00041 -0.00040 1.98625 A16 1.00760 0.00006 0.00000 0.00027 0.00027 1.00787 A17 1.69512 -0.00005 0.00000 -0.00076 -0.00076 1.69436 A18 2.45375 0.00003 0.00000 0.00086 0.00086 2.45461 A19 2.07525 -0.00003 0.00000 0.00011 0.00011 2.07536 A20 2.07682 -0.00002 0.00000 0.00013 0.00013 2.07695 A21 1.98636 0.00002 0.00000 -0.00025 -0.00025 1.98610 A22 2.10331 0.00001 0.00000 -0.00043 -0.00044 2.10288 A23 2.06322 -0.00001 0.00000 -0.00024 -0.00024 2.06298 A24 2.06322 -0.00001 0.00000 -0.00024 -0.00024 2.06298 A25 1.00760 0.00006 0.00000 0.00027 0.00027 1.00787 A26 1.69512 -0.00005 0.00000 -0.00076 -0.00076 1.69436 A27 2.45375 0.00003 0.00000 0.00086 0.00086 2.45461 A28 2.07525 -0.00003 0.00000 0.00011 0.00011 2.07536 A29 2.07682 -0.00002 0.00000 0.00013 0.00013 2.07695 A30 1.98636 0.00002 0.00000 -0.00025 -0.00025 1.98610 D1 0.76285 -0.00006 0.00000 0.00084 0.00084 0.76369 D2 -2.02581 -0.00002 0.00000 0.00220 0.00220 -2.02361 D3 3.10040 0.00006 0.00000 0.00284 0.00284 3.10324 D4 0.31174 0.00010 0.00000 0.00420 0.00420 0.31594 D5 -0.62817 0.00004 0.00000 0.00310 0.00310 -0.62506 D6 2.86636 0.00007 0.00000 0.00446 0.00446 2.87082 D7 -3.14080 -0.00001 0.00000 -0.00092 -0.00092 3.14146 D8 1.05127 0.00000 0.00000 -0.00149 -0.00149 1.04977 D9 -1.43509 0.00000 0.00000 -0.00080 -0.00080 -1.43589 D10 1.43892 -0.00006 0.00000 -0.00177 -0.00177 1.43715 D11 -0.65220 -0.00005 0.00000 -0.00234 -0.00234 -0.65454 D12 -3.13855 -0.00005 0.00000 -0.00165 -0.00165 -3.14020 D13 -1.05038 0.00002 0.00000 0.00022 0.00022 -1.05016 D14 -3.14149 0.00004 0.00000 -0.00036 -0.00036 3.14133 D15 0.65533 0.00004 0.00000 0.00034 0.00034 0.65567 D16 -0.76285 0.00006 0.00000 -0.00084 -0.00084 -0.76369 D17 -3.10040 -0.00006 0.00000 -0.00284 -0.00284 -3.10324 D18 0.62817 -0.00004 0.00000 -0.00310 -0.00310 0.62506 D19 2.02581 0.00002 0.00000 -0.00220 -0.00220 2.02361 D20 -0.31174 -0.00010 0.00000 -0.00420 -0.00420 -0.31594 D21 -2.86636 -0.00007 0.00000 -0.00446 -0.00446 -2.87082 D22 3.14080 0.00001 0.00000 0.00092 0.00092 -3.14146 D23 -1.05127 0.00000 0.00000 0.00149 0.00149 -1.04977 D24 1.43509 0.00000 0.00000 0.00080 0.00080 1.43589 D25 -1.43892 0.00006 0.00000 0.00177 0.00177 -1.43715 D26 0.65220 0.00005 0.00000 0.00234 0.00234 0.65454 D27 3.13855 0.00005 0.00000 0.00165 0.00165 3.14020 D28 1.05038 -0.00002 0.00000 -0.00022 -0.00022 1.05016 D29 3.14149 -0.00004 0.00000 0.00036 0.00036 -3.14133 D30 -0.65533 -0.00004 0.00000 -0.00034 -0.00034 -0.65567 D31 0.76267 0.00001 0.00000 0.00071 0.00071 0.76338 D32 -2.02752 0.00004 0.00000 0.00364 0.00364 -2.02388 D33 -0.62604 0.00001 0.00000 0.00164 0.00164 -0.62440 D34 2.86696 0.00005 0.00000 0.00457 0.00457 2.87153 D35 3.10156 0.00006 0.00000 0.00173 0.00173 3.10329 D36 0.31137 0.00009 0.00000 0.00466 0.00466 0.31604 D37 -0.76267 -0.00001 0.00000 -0.00071 -0.00071 -0.76338 D38 0.62604 -0.00001 0.00000 -0.00164 -0.00164 0.62440 D39 -3.10156 -0.00006 0.00000 -0.00173 -0.00173 -3.10329 D40 2.02752 -0.00004 0.00000 -0.00364 -0.00364 2.02388 D41 -2.86696 -0.00005 0.00000 -0.00457 -0.00457 -2.87153 D42 -0.31137 -0.00009 0.00000 -0.00466 -0.00466 -0.31604 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005461 0.001800 NO RMS Displacement 0.001647 0.001200 NO Predicted change in Energy=-2.909879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021015 1.142010 -0.284495 2 6 0 1.636778 1.727016 0.915194 3 6 0 0.668928 1.129719 1.712455 4 6 0 0.358298 1.372191 -1.408908 5 6 0 -0.609844 0.774938 -0.611800 6 6 0 -0.993830 1.359900 0.588102 7 1 0 2.747015 1.644190 -0.899794 8 1 0 1.836332 2.774669 1.056756 9 1 0 -0.809749 -0.272574 -0.753598 10 1 0 -1.035611 2.431297 0.653571 11 1 0 -1.719948 0.858682 1.203959 12 1 0 2.063959 0.070645 -0.350007 13 1 0 0.364370 1.622530 2.619228 14 1 0 0.630171 0.057611 1.767610 15 1 0 0.397446 2.444324 -1.462966 16 1 0 0.663324 0.880347 -2.315988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388929 0.000000 3 C 2.411659 1.388929 0.000000 4 C 2.020375 2.676166 3.146139 0.000000 5 C 2.676432 2.878450 2.676432 1.389025 0.000000 6 C 3.146139 2.676166 2.020375 2.411732 1.389025 7 H 1.076036 2.129242 3.377421 2.457469 3.479518 8 H 2.120999 1.075844 2.120999 3.198598 3.573063 9 H 3.199114 3.573335 3.199114 2.121089 1.075802 10 H 3.447490 2.775990 2.391817 2.705274 2.127432 11 H 4.036158 3.479224 2.457388 3.377850 2.129865 12 H 1.074226 2.127624 2.705828 2.392608 2.777371 13 H 3.377421 2.129242 1.076036 4.035912 3.479518 14 H 2.705828 2.127624 1.074226 3.448522 2.777371 15 H 2.391817 2.775990 3.447490 1.074208 2.127432 16 H 2.457388 3.479224 4.036158 1.075986 2.129865 6 7 8 9 10 6 C 0.000000 7 H 4.035912 0.000000 8 H 3.198598 2.436271 0.000000 9 H 2.121089 4.043010 4.423213 0.000000 10 H 1.074208 4.164222 2.920363 3.056478 0.000000 11 H 1.075986 4.999656 4.042252 2.437259 1.801211 12 H 3.448522 1.801354 3.056558 2.922136 4.023330 13 H 2.457469 4.249822 2.436271 4.043010 2.545163 14 H 2.392608 3.756768 3.056558 2.922136 3.106492 15 H 2.705274 2.545163 2.920363 3.056478 2.556082 16 H 3.377850 2.632647 4.042252 2.437259 3.756342 11 12 13 14 15 11 H 0.000000 12 H 4.165785 0.000000 13 H 2.632647 3.756768 0.000000 14 H 2.546070 2.557386 1.801354 0.000000 15 H 3.756342 3.106492 4.164222 4.023330 0.000000 16 H 4.250939 2.546070 4.999656 4.165785 1.801211 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000051 -1.010202 1.205830 2 6 0 -0.627640 -1.294985 0.000000 3 6 0 0.000051 -1.010202 -1.205830 4 6 0 0.000051 1.010173 1.205866 5 6 0 0.627737 1.295286 0.000000 6 6 0 0.000051 1.010173 -1.205866 7 1 0 -0.523399 -1.208049 2.124911 8 1 0 -1.696354 -1.418638 0.000000 9 1 0 1.696359 1.419375 0.000000 10 1 0 -1.064989 1.130187 -1.278041 11 1 0 0.522520 1.207915 -2.125469 12 1 0 1.064957 -1.131146 1.278693 13 1 0 -0.523399 -1.208049 -2.124911 14 1 0 1.064957 -1.131146 -1.278693 15 1 0 -1.064989 1.130187 1.278041 16 1 0 0.522520 1.207915 2.125469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923406 4.0344568 2.4725201 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7896078501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000103 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321471 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000283840 0.000089927 -0.000334116 2 6 0.000102311 -0.000045414 0.000068993 3 6 -0.000205327 0.000085480 0.000388355 4 6 0.000203012 0.000001045 -0.000232452 5 6 -0.000070476 0.000005794 -0.000047682 6 6 -0.000140443 -0.000002077 0.000274809 7 1 -0.000037304 -0.000049671 -0.000086571 8 1 0.000012749 -0.000009870 0.000008571 9 1 -0.000025071 -0.000018568 -0.000017090 10 1 -0.000000730 0.000021776 -0.000075309 11 1 0.000016411 -0.000021308 0.000036100 12 1 -0.000057048 -0.000003941 0.000068684 13 1 -0.000093948 -0.000050186 -0.000002911 14 1 0.000042609 -0.000003035 -0.000078503 15 1 -0.000070318 0.000021143 0.000027469 16 1 0.000039734 -0.000021096 0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388355 RMS 0.000118344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281073 RMS 0.000065780 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00944 0.01301 0.01420 0.02122 Eigenvalues --- 0.02189 0.02312 0.02328 0.03011 0.03200 Eigenvalues --- 0.03698 0.03700 0.03752 0.05107 0.06382 Eigenvalues --- 0.08245 0.08494 0.09158 0.11085 0.11928 Eigenvalues --- 0.12574 0.12642 0.15014 0.15028 0.15534 Eigenvalues --- 0.17402 0.18123 0.31725 0.36030 0.36030 Eigenvalues --- 0.36039 0.36063 0.36063 0.36063 0.36082 Eigenvalues --- 0.36146 0.36368 0.36402 0.43440 0.45667 Eigenvalues --- 0.45708 0.491861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D30 D11 1 0.27013 0.27013 0.23208 0.23208 0.23204 D26 D9 D24 D10 D25 1 0.23204 0.22998 0.22998 0.22992 0.22992 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9683 Tangent TS vect // Eig F Eigenval 1 R1 0.03257 -0.00510 0.00000 0.01420 2 R2 -0.65879 0.63114 0.00004 0.00944 3 R3 0.00172 0.00000 0.00004 0.01301 4 R4 0.00143 0.00000 0.00000 0.00538 5 R5 -0.03257 0.00510 0.00000 0.02122 6 R6 0.00000 0.00000 0.00000 0.02189 7 R7 0.65879 -0.63114 -0.00003 0.02312 8 R8 -0.00172 0.00000 0.00000 0.02328 9 R9 -0.00143 0.00000 0.00000 0.03011 10 R10 -0.03255 0.00510 -0.00005 0.03200 11 R11 -0.00143 0.00000 0.00000 0.03698 12 R12 -0.00172 0.00000 0.00006 0.03700 13 R13 0.03255 -0.00510 0.00000 0.03752 14 R14 0.00000 0.00000 0.00000 0.05107 15 R15 0.00143 0.00000 0.00000 0.06382 16 R16 0.00172 0.00000 0.00029 0.08245 17 A1 0.07336 -0.07440 0.00000 0.08494 18 A2 -0.00256 -0.02191 0.00008 0.09158 19 A3 -0.01443 0.00025 0.00000 0.11085 20 A4 -0.01707 0.02467 0.00000 0.11928 21 A5 0.00891 0.01578 0.00002 0.12574 22 A6 -0.01562 0.02023 -0.00014 0.12642 23 A7 0.00000 0.00000 0.00000 0.15014 24 A8 0.00844 0.00105 0.00000 0.15028 25 A9 -0.00844 -0.00105 0.00001 0.15534 26 A10 -0.07336 0.07440 -0.00013 0.17402 27 A11 0.00256 0.02191 0.00000 0.18123 28 A12 0.01443 -0.00025 -0.00006 0.31725 29 A13 0.01707 -0.02467 0.00000 0.36030 30 A14 -0.00891 -0.01578 0.00000 0.36030 31 A15 0.01562 -0.02023 0.00002 0.36039 32 A16 -0.07332 0.07433 -0.00001 0.36063 33 A17 -0.00892 -0.01574 0.00000 0.36063 34 A18 0.01712 -0.02461 0.00000 0.36063 35 A19 0.01438 -0.00031 0.00003 0.36082 36 A20 0.00254 0.02177 -0.00001 0.36146 37 A21 0.01564 -0.02022 0.00003 0.36368 38 A22 0.00000 0.00000 -0.00001 0.36402 39 A23 -0.00843 -0.00106 0.00000 0.43440 40 A24 0.00843 0.00106 0.00000 0.45667 41 A25 0.07332 -0.07433 0.00014 0.45708 42 A26 0.00892 0.01574 0.00047 0.49186 43 A27 -0.01712 0.02461 0.000001000.00000 44 A28 -0.01438 0.00031 0.000001000.00000 45 A29 -0.00254 -0.02177 0.000001000.00000 46 A30 -0.01564 0.02022 0.000001000.00000 47 D1 0.06176 -0.05671 0.000001000.00000 48 D2 0.06344 -0.05651 0.000001000.00000 49 D3 0.05393 -0.03157 0.000001000.00000 50 D4 0.05560 -0.03136 0.000001000.00000 51 D5 -0.01088 -0.02757 0.000001000.00000 52 D6 -0.00920 -0.02737 0.000001000.00000 53 D7 -0.00001 -0.00003 0.000001000.00000 54 D8 0.03919 -0.00634 0.000001000.00000 55 D9 0.08779 -0.13254 0.000001000.00000 56 D10 -0.08780 0.13281 0.000001000.00000 57 D11 -0.04860 0.12650 0.000001000.00000 58 D12 0.00001 0.00031 0.000001000.00000 59 D13 -0.03918 0.00611 0.000001000.00000 60 D14 0.00002 -0.00020 0.000001000.00000 61 D15 0.04863 -0.12639 0.000001000.00000 62 D16 0.06176 -0.05671 0.000001000.00000 63 D17 0.05393 -0.03157 0.000001000.00000 64 D18 -0.01088 -0.02757 0.000001000.00000 65 D19 0.06344 -0.05651 0.000001000.00000 66 D20 0.05560 -0.03136 0.000001000.00000 67 D21 -0.00920 -0.02737 0.000001000.00000 68 D22 -0.00001 -0.00003 0.000001000.00000 69 D23 0.03919 -0.00634 0.000001000.00000 70 D24 0.08779 -0.13254 0.000001000.00000 71 D25 -0.08780 0.13281 0.000001000.00000 72 D26 -0.04860 0.12650 0.000001000.00000 73 D27 0.00001 0.00031 0.000001000.00000 74 D28 -0.03918 0.00611 0.000001000.00000 75 D29 0.00002 -0.00020 0.000001000.00000 76 D30 0.04863 -0.12639 0.000001000.00000 77 D31 -0.06175 0.05666 0.000001000.00000 78 D32 -0.06342 0.05645 0.000001000.00000 79 D33 0.01085 0.02745 0.000001000.00000 80 D34 0.00918 0.02724 0.000001000.00000 81 D35 -0.05397 0.03179 0.000001000.00000 82 D36 -0.05564 0.03158 0.000001000.00000 83 D37 -0.06175 0.05666 0.000001000.00000 84 D38 0.01085 0.02745 0.000001000.00000 85 D39 -0.05397 0.03179 0.000001000.00000 86 D40 -0.06342 0.05645 0.000001000.00000 87 D41 0.00918 0.02724 0.000001000.00000 88 D42 -0.05564 0.03158 0.000001000.00000 RFO step: Lambda0=1.419870147D-02 Lambda=-2.30135563D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066586 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.22D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 0.00028 0.00000 0.00082 0.00082 2.62551 R2 5.94534 0.00008 0.00000 0.00180 0.00179 5.94714 R3 2.03341 0.00000 0.00000 -0.00001 -0.00001 2.03341 R4 2.02999 0.00000 0.00000 0.00000 0.00000 2.02999 R5 2.62469 0.00028 0.00000 0.00082 0.00082 2.62551 R6 2.03305 -0.00001 0.00000 0.00000 0.00000 2.03305 R7 5.94534 0.00008 0.00000 0.00179 0.00179 5.94714 R8 2.03341 0.00000 0.00000 -0.00001 -0.00001 2.03341 R9 2.02999 0.00000 0.00000 0.00000 0.00000 2.02999 R10 2.62488 0.00018 0.00000 0.00061 0.00061 2.62549 R11 2.02996 0.00002 0.00000 0.00006 0.00006 2.03002 R12 2.03332 0.00002 0.00000 0.00003 0.00003 2.03335 R13 2.62488 0.00018 0.00000 0.00061 0.00061 2.62549 R14 2.03297 0.00002 0.00000 0.00009 0.00009 2.03306 R15 2.02996 0.00002 0.00000 0.00006 0.00006 2.03002 R16 2.03332 0.00002 0.00000 0.00003 0.00003 2.03335 A1 1.00767 -0.00008 0.00000 -0.00012 -0.00012 1.00755 A2 2.07601 0.00011 0.00000 0.00120 0.00120 2.07721 A3 2.07580 -0.00009 0.00000 -0.00087 -0.00087 2.07493 A4 2.45407 0.00004 0.00000 0.00025 0.00024 2.45431 A5 1.69541 -0.00005 0.00000 -0.00075 -0.00075 1.69466 A6 1.98625 0.00001 0.00000 0.00000 0.00000 1.98625 A7 2.10302 0.00002 0.00000 0.00076 0.00076 2.10377 A8 2.06292 -0.00002 0.00000 -0.00048 -0.00048 2.06243 A9 2.06292 -0.00002 0.00000 -0.00048 -0.00048 2.06243 A10 1.00767 -0.00008 0.00000 -0.00012 -0.00012 1.00755 A11 2.07601 0.00011 0.00000 0.00120 0.00120 2.07721 A12 2.07580 -0.00009 0.00000 -0.00087 -0.00087 2.07493 A13 2.45407 0.00004 0.00000 0.00025 0.00024 2.45431 A14 1.69541 -0.00005 0.00000 -0.00075 -0.00075 1.69466 A15 1.98625 0.00001 0.00000 0.00000 0.00000 1.98625 A16 1.00787 -0.00008 0.00000 -0.00029 -0.00029 1.00758 A17 1.69436 0.00000 0.00000 -0.00015 -0.00015 1.69421 A18 2.45461 0.00001 0.00000 -0.00022 -0.00022 2.45439 A19 2.07536 -0.00005 0.00000 -0.00075 -0.00074 2.07462 A20 2.07695 0.00006 0.00000 0.00084 0.00084 2.07779 A21 1.98610 0.00001 0.00000 0.00012 0.00012 1.98623 A22 2.10288 -0.00002 0.00000 0.00027 0.00027 2.10315 A23 2.06298 0.00000 0.00000 -0.00032 -0.00032 2.06266 A24 2.06298 0.00000 0.00000 -0.00032 -0.00032 2.06266 A25 1.00787 -0.00008 0.00000 -0.00029 -0.00029 1.00758 A26 1.69436 0.00000 0.00000 -0.00015 -0.00015 1.69421 A27 2.45461 0.00001 0.00000 -0.00022 -0.00022 2.45439 A28 2.07536 -0.00005 0.00000 -0.00075 -0.00074 2.07462 A29 2.07695 0.00006 0.00000 0.00084 0.00084 2.07779 A30 1.98610 0.00001 0.00000 0.00012 0.00012 1.98623 D1 0.76369 -0.00005 0.00000 -0.00044 -0.00044 0.76325 D2 -2.02361 -0.00002 0.00000 0.00033 0.00033 -2.02328 D3 3.10324 -0.00006 0.00000 -0.00058 -0.00058 3.10267 D4 0.31594 -0.00003 0.00000 0.00019 0.00019 0.31613 D5 -0.62506 0.00001 0.00000 0.00002 0.00002 -0.62504 D6 2.87082 0.00003 0.00000 0.00079 0.00079 2.87161 D7 3.14146 0.00003 0.00000 0.00063 0.00063 -3.14109 D8 1.04977 0.00007 0.00000 0.00136 0.00136 1.05114 D9 -1.43589 0.00003 0.00000 0.00179 0.00179 -1.43410 D10 1.43715 -0.00003 0.00000 -0.00109 -0.00109 1.43606 D11 -0.65454 0.00001 0.00000 -0.00036 -0.00036 -0.65490 D12 -3.14020 -0.00003 0.00000 0.00007 0.00007 -3.14014 D13 -1.05016 -0.00003 0.00000 0.00010 0.00010 -1.05006 D14 3.14133 0.00001 0.00000 0.00084 0.00084 -3.14101 D15 0.65567 -0.00003 0.00000 0.00126 0.00126 0.65694 D16 -0.76369 0.00005 0.00000 0.00044 0.00044 -0.76325 D17 -3.10324 0.00006 0.00000 0.00058 0.00058 -3.10267 D18 0.62506 -0.00001 0.00000 -0.00002 -0.00002 0.62504 D19 2.02361 0.00002 0.00000 -0.00033 -0.00033 2.02328 D20 -0.31594 0.00003 0.00000 -0.00019 -0.00019 -0.31613 D21 -2.87082 -0.00003 0.00000 -0.00079 -0.00079 -2.87161 D22 -3.14146 -0.00003 0.00000 -0.00063 -0.00063 3.14109 D23 -1.04977 -0.00007 0.00000 -0.00136 -0.00136 -1.05114 D24 1.43589 -0.00003 0.00000 -0.00179 -0.00179 1.43410 D25 -1.43715 0.00003 0.00000 0.00109 0.00109 -1.43606 D26 0.65454 -0.00001 0.00000 0.00036 0.00036 0.65490 D27 3.14020 0.00003 0.00000 -0.00007 -0.00007 3.14014 D28 1.05016 0.00003 0.00000 -0.00010 -0.00010 1.05006 D29 -3.14133 -0.00001 0.00000 -0.00084 -0.00084 3.14101 D30 -0.65567 0.00003 0.00000 -0.00126 -0.00126 -0.65694 D31 0.76338 -0.00004 0.00000 0.00011 0.00011 0.76348 D32 -2.02388 -0.00001 0.00000 0.00131 0.00131 -2.02257 D33 -0.62440 -0.00002 0.00000 -0.00005 -0.00005 -0.62444 D34 2.87153 0.00001 0.00000 0.00115 0.00115 2.87268 D35 3.10329 -0.00006 0.00000 -0.00049 -0.00049 3.10280 D36 0.31604 -0.00003 0.00000 0.00071 0.00071 0.31674 D37 -0.76338 0.00004 0.00000 -0.00011 -0.00011 -0.76348 D38 0.62440 0.00002 0.00000 0.00005 0.00005 0.62444 D39 -3.10329 0.00006 0.00000 0.00049 0.00049 -3.10280 D40 2.02388 0.00001 0.00000 -0.00131 -0.00131 2.02257 D41 -2.87153 -0.00001 0.00000 -0.00115 -0.00115 -2.87268 D42 -0.31604 0.00003 0.00000 -0.00071 -0.00071 -0.31674 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.002109 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-1.150608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021438 1.142161 -0.284977 2 6 0 1.637119 1.726682 0.915423 3 6 0 0.668636 1.129863 1.713028 4 6 0 0.358345 1.372305 -1.409328 5 6 0 -0.609885 0.774967 -0.611827 6 6 0 -0.994203 1.360010 0.588303 7 1 0 2.747310 1.643748 -0.900905 8 1 0 1.836691 2.774332 1.056997 9 1 0 -0.808632 -0.272920 -0.752844 10 1 0 -1.036087 2.431486 0.652951 11 1 0 -1.719848 0.859059 1.204966 12 1 0 2.063612 0.070758 -0.350350 13 1 0 0.363450 1.622078 2.619910 14 1 0 0.629723 0.057723 1.767416 15 1 0 0.396693 2.444510 -1.463176 16 1 0 0.664294 0.880732 -2.316266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389362 0.000000 3 C 2.412933 1.389362 0.000000 4 C 2.020646 2.676810 3.147089 0.000000 5 C 2.676849 2.878763 2.676849 1.389348 0.000000 6 C 3.147089 2.676810 2.020646 2.412482 1.389348 7 H 1.076033 2.130364 3.378996 2.457504 3.479814 8 H 2.121087 1.075846 2.121087 3.199054 3.573258 9 H 3.198539 3.572565 3.198539 2.121219 1.075849 10 H 3.448264 2.776989 2.392502 2.705420 2.127291 11 H 4.036991 3.479344 2.456893 3.378882 2.130687 12 H 1.074223 2.127478 2.706509 2.392362 2.777024 13 H 3.378996 2.130364 1.076033 4.036975 3.479814 14 H 2.706509 2.127478 1.074223 3.448692 2.777024 15 H 2.392502 2.776989 3.448264 1.074241 2.127291 16 H 2.456893 3.479344 4.036991 1.076004 2.130687 6 7 8 9 10 6 C 0.000000 7 H 4.036975 0.000000 8 H 3.199054 2.437381 0.000000 9 H 2.121219 4.042309 4.422557 0.000000 10 H 1.074241 4.165224 2.921241 3.056436 0.000000 11 H 1.076004 5.000593 4.042171 2.438178 1.801326 12 H 3.448692 1.801347 3.056376 2.920600 4.023404 13 H 2.457504 4.251987 2.437381 4.042309 2.546128 14 H 2.392362 3.757604 3.056376 2.920600 3.106719 15 H 2.705420 2.546128 2.921241 3.056436 2.555586 16 H 3.378882 2.631425 4.042171 2.438178 3.756645 11 12 13 14 15 11 H 0.000000 12 H 4.165933 0.000000 13 H 2.631425 3.757604 0.000000 14 H 2.545383 2.557566 1.801347 0.000000 15 H 3.756645 3.106719 4.165224 4.023404 0.000000 16 H 4.252491 2.545383 5.000593 4.165933 1.801326 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000046 -1.010254 1.206467 2 6 0 -0.627288 -1.295440 0.000000 3 6 0 -0.000046 -1.010254 -1.206467 4 6 0 -0.000046 1.010392 1.206241 5 6 0 0.627696 1.295369 0.000000 6 6 0 -0.000046 1.010392 -1.206241 7 1 0 -0.522848 -1.207729 2.125994 8 1 0 -1.695997 -1.419151 0.000000 9 1 0 1.696526 1.418064 0.000000 10 1 0 -1.065103 1.130921 -1.277793 11 1 0 0.522053 1.207344 -2.126245 12 1 0 1.064961 -1.130611 1.278783 13 1 0 -0.522848 -1.207729 -2.125994 14 1 0 1.064961 -1.130611 -1.278783 15 1 0 -1.065103 1.130921 1.277793 16 1 0 0.522053 1.207344 2.126245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893790 4.0339434 2.4714039 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7481610093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322078 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000066875 0.000000128 0.000093468 2 6 -0.000009523 0.000027221 -0.000006280 3 6 0.000061948 0.000001299 -0.000096796 4 6 0.000003744 0.000027286 0.000081686 5 6 0.000039939 -0.000024528 0.000026890 6 6 0.000077078 0.000027953 -0.000026623 7 1 -0.000038957 0.000022211 0.000030981 8 1 0.000035432 0.000008023 0.000024040 9 1 -0.000058087 0.000007926 -0.000039280 10 1 -0.000001834 0.000009901 -0.000014707 11 1 0.000009412 -0.000049009 -0.000065654 12 1 -0.000013244 -0.000020783 0.000024956 13 1 0.000014172 0.000022694 -0.000047486 14 1 0.000018371 -0.000020496 -0.000021738 15 1 -0.000014393 0.000009787 0.000003842 16 1 -0.000057183 -0.000049614 0.000032703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096796 RMS 0.000039419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124819 RMS 0.000036564 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00918 0.01142 0.01420 0.02124 Eigenvalues --- 0.02190 0.02282 0.02329 0.03019 0.03199 Eigenvalues --- 0.03657 0.03699 0.03751 0.05292 0.06378 Eigenvalues --- 0.08485 0.08795 0.09514 0.11088 0.11931 Eigenvalues --- 0.12488 0.12787 0.15011 0.15025 0.15589 Eigenvalues --- 0.17322 0.18127 0.31724 0.36030 0.36030 Eigenvalues --- 0.36039 0.36063 0.36063 0.36063 0.36089 Eigenvalues --- 0.36195 0.36370 0.36435 0.43444 0.45667 Eigenvalues --- 0.45784 0.510351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D15 D11 1 0.27010 0.27010 0.23207 0.23207 0.23205 D26 D24 D9 D10 D25 1 0.23205 0.22995 0.22995 0.22993 0.22993 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9686 Tangent TS vect // Eig F Eigenval 1 R1 0.03253 -0.00510 0.00000 0.01420 2 R2 -0.65881 0.63139 -0.00005 0.00918 3 R3 0.00172 0.00000 0.00000 0.01142 4 R4 0.00143 0.00000 0.00000 0.00538 5 R5 -0.03253 0.00510 0.00000 0.02124 6 R6 0.00000 0.00000 0.00000 0.02190 7 R7 0.65881 -0.63139 0.00000 0.02282 8 R8 -0.00172 0.00000 0.00000 0.02329 9 R9 -0.00143 0.00000 0.00000 0.03019 10 R10 -0.03256 0.00510 0.00000 0.03199 11 R11 -0.00143 0.00000 0.00002 0.03657 12 R12 -0.00172 0.00000 0.00000 0.03699 13 R13 0.03256 -0.00510 0.00000 0.03751 14 R14 0.00000 0.00000 0.00002 0.05292 15 R15 0.00143 0.00000 0.00000 0.06378 16 R16 0.00172 0.00000 0.00000 0.08485 17 A1 0.07331 -0.07439 0.00004 0.08795 18 A2 -0.00249 -0.02179 -0.00008 0.09514 19 A3 -0.01442 0.00030 0.00000 0.11088 20 A4 -0.01708 0.02462 0.00000 0.11931 21 A5 0.00892 0.01575 -0.00006 0.12488 22 A6 -0.01565 0.02022 0.00009 0.12787 23 A7 0.00000 0.00000 0.00000 0.15011 24 A8 0.00846 0.00106 0.00000 0.15025 25 A9 -0.00846 -0.00106 -0.00006 0.15589 26 A10 -0.07331 0.07439 -0.00002 0.17322 27 A11 0.00249 0.02179 0.00000 0.18127 28 A12 0.01442 -0.00030 -0.00008 0.31724 29 A13 0.01708 -0.02462 0.00000 0.36030 30 A14 -0.00892 -0.01575 0.00000 0.36030 31 A15 0.01565 -0.02022 0.00000 0.36039 32 A16 -0.07332 0.07434 -0.00001 0.36063 33 A17 -0.00894 -0.01570 0.00000 0.36063 34 A18 0.01715 -0.02458 0.00000 0.36063 35 A19 0.01438 -0.00036 -0.00001 0.36089 36 A20 0.00250 0.02171 -0.00005 0.36195 37 A21 0.01565 -0.02021 0.00000 0.36370 38 A22 0.00000 0.00000 0.00005 0.36435 39 A23 -0.00847 -0.00106 0.00000 0.43444 40 A24 0.00847 0.00106 0.00000 0.45667 41 A25 0.07332 -0.07434 0.00004 0.45784 42 A26 0.00894 0.01570 -0.00028 0.51035 43 A27 -0.01715 0.02458 0.000001000.00000 44 A28 -0.01438 0.00036 0.000001000.00000 45 A29 -0.00250 -0.02171 0.000001000.00000 46 A30 -0.01565 0.02021 0.000001000.00000 47 D1 0.06169 -0.05667 0.000001000.00000 48 D2 0.06337 -0.05647 0.000001000.00000 49 D3 0.05394 -0.03181 0.000001000.00000 50 D4 0.05562 -0.03160 0.000001000.00000 51 D5 -0.01087 -0.02751 0.000001000.00000 52 D6 -0.00919 -0.02730 0.000001000.00000 53 D7 0.00001 -0.00006 0.000001000.00000 54 D8 0.03921 -0.00643 0.000001000.00000 55 D9 0.08780 -0.13233 0.000001000.00000 56 D10 -0.08779 0.13247 0.000001000.00000 57 D11 -0.04859 0.12610 0.000001000.00000 58 D12 0.00000 0.00021 0.000001000.00000 59 D13 -0.03919 0.00620 0.000001000.00000 60 D14 0.00001 -0.00018 0.000001000.00000 61 D15 0.04860 -0.12607 0.000001000.00000 62 D16 0.06169 -0.05667 0.000001000.00000 63 D17 0.05394 -0.03181 0.000001000.00000 64 D18 -0.01087 -0.02751 0.000001000.00000 65 D19 0.06337 -0.05647 0.000001000.00000 66 D20 0.05562 -0.03160 0.000001000.00000 67 D21 -0.00919 -0.02730 0.000001000.00000 68 D22 0.00001 -0.00006 0.000001000.00000 69 D23 0.03921 -0.00643 0.000001000.00000 70 D24 0.08780 -0.13233 0.000001000.00000 71 D25 -0.08779 0.13247 0.000001000.00000 72 D26 -0.04859 0.12610 0.000001000.00000 73 D27 0.00000 0.00021 0.000001000.00000 74 D28 -0.03919 0.00620 0.000001000.00000 75 D29 0.00001 -0.00018 0.000001000.00000 76 D30 0.04860 -0.12607 0.000001000.00000 77 D31 -0.06172 0.05664 0.000001000.00000 78 D32 -0.06340 0.05643 0.000001000.00000 79 D33 0.01084 0.02741 0.000001000.00000 80 D34 0.00916 0.02720 0.000001000.00000 81 D35 -0.05399 0.03194 0.000001000.00000 82 D36 -0.05567 0.03173 0.000001000.00000 83 D37 -0.06172 0.05664 0.000001000.00000 84 D38 0.01084 0.02741 0.000001000.00000 85 D39 -0.05399 0.03194 0.000001000.00000 86 D40 -0.06340 0.05643 0.000001000.00000 87 D41 0.00916 0.02720 0.000001000.00000 88 D42 -0.05567 0.03173 0.000001000.00000 RFO step: Lambda0=1.419832584D-02 Lambda=-6.58112447D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045496 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.29D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62551 -0.00012 0.00000 -0.00015 -0.00015 2.62537 R2 5.94714 -0.00003 0.00000 -0.00083 -0.00083 5.94630 R3 2.03341 -0.00003 0.00000 -0.00003 -0.00003 2.03338 R4 2.02999 0.00002 0.00000 0.00003 0.00003 2.03001 R5 2.62551 -0.00012 0.00000 -0.00015 -0.00015 2.62537 R6 2.03305 0.00002 0.00000 0.00000 0.00000 2.03306 R7 5.94714 -0.00003 0.00000 -0.00083 -0.00083 5.94630 R8 2.03341 -0.00003 0.00000 -0.00003 -0.00003 2.03338 R9 2.02999 0.00002 0.00000 0.00003 0.00003 2.03001 R10 2.62549 -0.00008 0.00000 -0.00013 -0.00013 2.62536 R11 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R12 2.03335 -0.00002 0.00000 0.00000 0.00000 2.03335 R13 2.62549 -0.00008 0.00000 -0.00013 -0.00013 2.62536 R14 2.03306 0.00001 0.00000 -0.00001 -0.00001 2.03305 R15 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R16 2.03335 -0.00002 0.00000 0.00000 0.00000 2.03335 A1 1.00755 0.00008 0.00000 0.00009 0.00009 1.00765 A2 2.07721 -0.00007 0.00000 -0.00031 -0.00031 2.07690 A3 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 A4 2.45431 -0.00002 0.00000 -0.00015 -0.00015 2.45416 A5 1.69466 -0.00003 0.00000 0.00025 0.00025 1.69491 A6 1.98625 0.00004 0.00000 0.00009 0.00009 1.98634 A7 2.10377 -0.00006 0.00000 -0.00037 -0.00037 2.10340 A8 2.06243 0.00003 0.00000 0.00024 0.00024 2.06267 A9 2.06243 0.00003 0.00000 0.00024 0.00024 2.06267 A10 1.00755 0.00008 0.00000 0.00010 0.00009 1.00765 A11 2.07721 -0.00007 0.00000 -0.00031 -0.00031 2.07690 A12 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 A13 2.45431 -0.00002 0.00000 -0.00015 -0.00015 2.45416 A14 1.69466 -0.00003 0.00000 0.00025 0.00025 1.69491 A15 1.98625 0.00004 0.00000 0.00009 0.00009 1.98634 A16 1.00758 0.00007 0.00000 0.00020 0.00020 1.00778 A17 1.69421 -0.00002 0.00000 0.00017 0.00017 1.69439 A18 2.45439 -0.00002 0.00000 0.00013 0.00013 2.45452 A19 2.07462 0.00000 0.00000 0.00014 0.00014 2.07476 A20 2.07779 -0.00006 0.00000 -0.00060 -0.00060 2.07719 A21 1.98623 0.00004 0.00000 0.00009 0.00009 1.98631 A22 2.10315 -0.00003 0.00000 -0.00001 -0.00001 2.10314 A23 2.06266 0.00002 0.00000 0.00014 0.00014 2.06280 A24 2.06266 0.00002 0.00000 0.00014 0.00014 2.06280 A25 1.00758 0.00007 0.00000 0.00020 0.00020 1.00778 A26 1.69421 -0.00002 0.00000 0.00017 0.00017 1.69439 A27 2.45439 -0.00002 0.00000 0.00013 0.00013 2.45452 A28 2.07462 0.00000 0.00000 0.00014 0.00014 2.07476 A29 2.07779 -0.00006 0.00000 -0.00060 -0.00060 2.07719 A30 1.98623 0.00004 0.00000 0.00009 0.00009 1.98631 D1 0.76325 0.00000 0.00000 -0.00010 -0.00010 0.76316 D2 -2.02328 -0.00001 0.00000 -0.00048 -0.00048 -2.02376 D3 3.10267 0.00001 0.00000 -0.00015 -0.00015 3.10252 D4 0.31613 0.00000 0.00000 -0.00054 -0.00054 0.31560 D5 -0.62504 -0.00001 0.00000 -0.00050 -0.00050 -0.62554 D6 2.87161 -0.00002 0.00000 -0.00088 -0.00088 2.87073 D7 -3.14109 -0.00001 0.00000 -0.00044 -0.00044 -3.14153 D8 1.05114 -0.00001 0.00000 -0.00045 -0.00045 1.05069 D9 -1.43410 -0.00002 0.00000 -0.00126 -0.00126 -1.43536 D10 1.43606 -0.00001 0.00000 -0.00011 -0.00011 1.43595 D11 -0.65490 -0.00001 0.00000 -0.00012 -0.00012 -0.65502 D12 -3.14014 -0.00002 0.00000 -0.00093 -0.00093 -3.14107 D13 -1.05006 0.00000 0.00000 -0.00061 -0.00061 -1.05067 D14 -3.14101 0.00000 0.00000 -0.00062 -0.00062 3.14155 D15 0.65694 -0.00001 0.00000 -0.00144 -0.00144 0.65550 D16 -0.76325 0.00000 0.00000 0.00010 0.00010 -0.76316 D17 -3.10267 -0.00001 0.00000 0.00015 0.00015 -3.10252 D18 0.62504 0.00001 0.00000 0.00050 0.00050 0.62554 D19 2.02328 0.00001 0.00000 0.00048 0.00048 2.02376 D20 -0.31613 0.00000 0.00000 0.00054 0.00054 -0.31560 D21 -2.87161 0.00002 0.00000 0.00088 0.00088 -2.87073 D22 3.14109 0.00001 0.00000 0.00044 0.00044 3.14153 D23 -1.05114 0.00001 0.00000 0.00045 0.00045 -1.05069 D24 1.43410 0.00002 0.00000 0.00126 0.00126 1.43536 D25 -1.43606 0.00001 0.00000 0.00011 0.00011 -1.43595 D26 0.65490 0.00001 0.00000 0.00012 0.00012 0.65502 D27 3.14014 0.00002 0.00000 0.00093 0.00093 3.14107 D28 1.05006 0.00000 0.00000 0.00061 0.00061 1.05067 D29 3.14101 0.00000 0.00000 0.00062 0.00062 -3.14155 D30 -0.65694 0.00001 0.00000 0.00144 0.00144 -0.65550 D31 0.76348 0.00001 0.00000 -0.00045 -0.00045 0.76303 D32 -2.02257 -0.00002 0.00000 -0.00134 -0.00134 -2.02392 D33 -0.62444 -0.00001 0.00000 -0.00072 -0.00072 -0.62516 D34 2.87268 -0.00004 0.00000 -0.00161 -0.00161 2.87108 D35 3.10280 0.00002 0.00000 -0.00006 -0.00006 3.10274 D36 0.31674 -0.00001 0.00000 -0.00095 -0.00095 0.31579 D37 -0.76348 -0.00001 0.00000 0.00045 0.00045 -0.76303 D38 0.62444 0.00001 0.00000 0.00072 0.00072 0.62516 D39 -3.10280 -0.00002 0.00000 0.00006 0.00006 -3.10274 D40 2.02257 0.00002 0.00000 0.00134 0.00134 2.02392 D41 -2.87268 0.00004 0.00000 0.00161 0.00161 -2.87108 D42 -0.31674 0.00001 0.00000 0.00095 0.00095 -0.31579 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002328 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-3.290611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021277 1.142213 -0.284850 2 6 0 1.637101 1.726927 0.915412 3 6 0 0.668694 1.129917 1.712833 4 6 0 0.358556 1.372162 -1.409110 5 6 0 -0.609915 0.775056 -0.611847 6 6 0 -0.993921 1.359868 0.588416 7 1 0 2.747001 1.643987 -0.900775 8 1 0 1.836920 2.774510 1.057153 9 1 0 -0.809864 -0.272486 -0.753676 10 1 0 -1.035970 2.431319 0.653361 11 1 0 -1.719805 0.858565 1.204510 12 1 0 2.063883 0.070794 -0.349905 13 1 0 0.363455 1.622319 2.619577 14 1 0 0.630237 0.057762 1.767503 15 1 0 0.397117 2.444346 -1.463221 16 1 0 0.663889 0.880234 -2.316061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 C 2.412544 1.389284 0.000000 4 C 2.020267 2.676553 3.146648 0.000000 5 C 2.676734 2.878829 2.676734 1.389280 0.000000 6 C 3.146648 2.676553 2.020267 2.412355 1.389280 7 H 1.076018 2.130092 3.378546 2.457023 3.479569 8 H 2.121168 1.075848 2.121168 3.199155 3.573567 9 H 3.199458 3.573674 3.199458 2.121242 1.075843 10 H 3.448013 2.776714 2.392071 2.705605 2.127317 11 H 4.036626 3.479432 2.457021 3.378516 2.130254 12 H 1.074237 2.127427 2.706137 2.392408 2.777372 13 H 3.378546 2.130092 1.076018 4.036448 3.479569 14 H 2.706137 2.127427 1.074237 3.448525 2.777372 15 H 2.392071 2.776714 3.448013 1.074241 2.127317 16 H 2.457021 3.479432 4.036626 1.076003 2.130254 6 7 8 9 10 6 C 0.000000 7 H 4.036448 0.000000 8 H 3.199155 2.437173 0.000000 9 H 2.121242 4.042993 4.423659 0.000000 10 H 1.074241 4.164864 2.921357 3.056376 0.000000 11 H 1.076003 5.000147 4.042630 2.437572 1.801375 12 H 3.448525 1.801400 3.056371 2.922207 4.023395 13 H 2.457023 4.251428 2.437173 4.042993 2.545363 14 H 2.392408 3.757194 3.056371 2.922207 3.106659 15 H 2.705605 2.545363 2.921357 3.056376 2.556135 16 H 3.378516 2.631673 4.042630 2.437572 3.756707 11 12 13 14 15 11 H 0.000000 12 H 4.165703 0.000000 13 H 2.631673 3.757194 0.000000 14 H 2.545769 2.557133 1.801400 0.000000 15 H 3.756707 3.106659 4.164864 4.023395 0.000000 16 H 4.251692 2.545769 5.000147 4.165703 1.801375 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 -1.010144 1.206272 2 6 0 -0.627409 -1.295396 0.000000 3 6 0 0.000007 -1.010144 -1.206272 4 6 0 0.000007 1.010123 1.206177 5 6 0 0.627535 1.295506 0.000000 6 6 0 0.000007 1.010123 -1.206177 7 1 0 -0.522952 -1.207517 2.125714 8 1 0 -1.696076 -1.419492 0.000000 9 1 0 1.696179 1.419762 0.000000 10 1 0 -1.065040 1.130540 -1.278067 11 1 0 0.522501 1.207588 -2.125846 12 1 0 1.064978 -1.130954 1.278566 13 1 0 -0.522952 -1.207517 -2.125714 14 1 0 1.064978 -1.130954 -1.278566 15 1 0 -1.065040 1.130540 1.278067 16 1 0 0.522501 1.207588 2.125846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903702 4.0342730 2.4717350 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7616488459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000021 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322421 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000026887 0.000016254 0.000011559 2 6 0.000014317 0.000004029 0.000009718 3 6 0.000020624 0.000016197 0.000020810 4 6 0.000005431 0.000012113 -0.000017655 5 6 0.000004283 -0.000018096 0.000002788 6 6 -0.000014445 0.000011932 0.000011700 7 1 -0.000012382 -0.000003504 0.000005748 8 1 0.000002105 0.000005649 0.000001460 9 1 -0.000006825 -0.000003522 -0.000004643 10 1 0.000005770 0.000004870 -0.000011272 11 1 0.000008634 -0.000015805 -0.000013786 12 1 -0.000032598 -0.000007880 0.000007922 13 1 0.000000759 -0.000003385 -0.000013660 14 1 -0.000004705 -0.000007626 -0.000033275 15 1 -0.000008351 0.000004742 0.000009584 16 1 -0.000009504 -0.000015970 0.000013002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033275 RMS 0.000013050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030779 RMS 0.000010770 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00963 0.01420 0.01542 0.02081 Eigenvalues --- 0.02123 0.02210 0.02329 0.03009 0.03148 Eigenvalues --- 0.03579 0.03699 0.03752 0.04996 0.06381 Eigenvalues --- 0.08489 0.08524 0.09626 0.11087 0.11930 Eigenvalues --- 0.12236 0.12736 0.15013 0.15027 0.15650 Eigenvalues --- 0.17251 0.18127 0.31712 0.36030 0.36030 Eigenvalues --- 0.36039 0.36063 0.36063 0.36063 0.36090 Eigenvalues --- 0.36195 0.36370 0.36439 0.43443 0.45667 Eigenvalues --- 0.45806 0.522191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D15 D26 1 0.27013 0.27013 0.23209 0.23209 0.23204 D11 D24 D9 D25 D10 1 0.23204 0.22997 0.22997 0.22992 0.22992 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9685 Tangent TS vect // Eig F Eigenval 1 R1 0.03255 -0.00510 0.00000 0.01420 2 R2 -0.65882 0.63129 -0.00001 0.00963 3 R3 0.00172 0.00000 0.00000 0.00538 4 R4 0.00143 0.00000 0.00001 0.01542 5 R5 -0.03255 0.00510 -0.00001 0.02081 6 R6 0.00000 0.00000 0.00000 0.02123 7 R7 0.65882 -0.63129 0.00000 0.02210 8 R8 -0.00172 0.00000 0.00000 0.02329 9 R9 -0.00143 0.00000 0.00000 0.03009 10 R10 -0.03254 0.00510 -0.00001 0.03148 11 R11 -0.00143 0.00000 0.00002 0.03579 12 R12 -0.00172 0.00000 0.00000 0.03699 13 R13 0.03254 -0.00510 0.00000 0.03752 14 R14 0.00000 0.00000 0.00002 0.04996 15 R15 0.00143 0.00000 0.00000 0.06381 16 R16 0.00172 0.00000 0.00000 0.08489 17 A1 0.07333 -0.07437 0.00002 0.08524 18 A2 -0.00251 -0.02181 0.00000 0.09626 19 A3 -0.01443 0.00029 0.00000 0.11087 20 A4 -0.01708 0.02462 0.00000 0.11930 21 A5 0.00893 0.01575 0.00004 0.12236 22 A6 -0.01565 0.02021 0.00002 0.12736 23 A7 0.00000 0.00000 0.00000 0.15013 24 A8 0.00845 0.00105 0.00000 0.15027 25 A9 -0.00845 -0.00105 -0.00004 0.15650 26 A10 -0.07333 0.07437 -0.00002 0.17251 27 A11 0.00251 0.02181 0.00000 0.18127 28 A12 0.01443 -0.00029 -0.00004 0.31712 29 A13 0.01708 -0.02462 0.00000 0.36030 30 A14 -0.00893 -0.01575 0.00000 0.36030 31 A15 0.01565 -0.02021 0.00000 0.36039 32 A16 -0.07331 0.07435 0.00000 0.36063 33 A17 -0.00894 -0.01573 0.00000 0.36063 34 A18 0.01710 -0.02461 0.00000 0.36063 35 A19 0.01440 -0.00030 0.00000 0.36090 36 A20 0.00252 0.02178 -0.00002 0.36195 37 A21 0.01565 -0.02021 0.00000 0.36370 38 A22 0.00000 0.00000 0.00001 0.36439 39 A23 -0.00845 -0.00106 0.00000 0.43443 40 A24 0.00845 0.00106 0.00000 0.45667 41 A25 0.07331 -0.07435 0.00002 0.45806 42 A26 0.00894 0.01573 -0.00005 0.52219 43 A27 -0.01710 0.02461 0.000001000.00000 44 A28 -0.01440 0.00030 0.000001000.00000 45 A29 -0.00252 -0.02178 0.000001000.00000 46 A30 -0.01565 0.02021 0.000001000.00000 47 D1 0.06169 -0.05663 0.000001000.00000 48 D2 0.06337 -0.05642 0.000001000.00000 49 D3 0.05394 -0.03172 0.000001000.00000 50 D4 0.05562 -0.03151 0.000001000.00000 51 D5 -0.01086 -0.02751 0.000001000.00000 52 D6 -0.00919 -0.02730 0.000001000.00000 53 D7 0.00000 0.00002 0.000001000.00000 54 D8 0.03919 -0.00625 0.000001000.00000 55 D9 0.08779 -0.13247 0.000001000.00000 56 D10 -0.08779 0.13257 0.000001000.00000 57 D11 -0.04859 0.12629 0.000001000.00000 58 D12 0.00001 0.00008 0.000001000.00000 59 D13 -0.03918 0.00623 0.000001000.00000 60 D14 0.00001 -0.00004 0.000001000.00000 61 D15 0.04861 -0.12626 0.000001000.00000 62 D16 0.06169 -0.05663 0.000001000.00000 63 D17 0.05394 -0.03172 0.000001000.00000 64 D18 -0.01086 -0.02751 0.000001000.00000 65 D19 0.06337 -0.05642 0.000001000.00000 66 D20 0.05562 -0.03151 0.000001000.00000 67 D21 -0.00919 -0.02730 0.000001000.00000 68 D22 0.00000 0.00002 0.000001000.00000 69 D23 0.03919 -0.00625 0.000001000.00000 70 D24 0.08779 -0.13247 0.000001000.00000 71 D25 -0.08779 0.13257 0.000001000.00000 72 D26 -0.04859 0.12629 0.000001000.00000 73 D27 0.00001 0.00008 0.000001000.00000 74 D28 -0.03918 0.00623 0.000001000.00000 75 D29 0.00001 -0.00004 0.000001000.00000 76 D30 0.04861 -0.12626 0.000001000.00000 77 D31 -0.06170 0.05665 0.000001000.00000 78 D32 -0.06337 0.05644 0.000001000.00000 79 D33 0.01085 0.02750 0.000001000.00000 80 D34 0.00917 0.02729 0.000001000.00000 81 D35 -0.05396 0.03181 0.000001000.00000 82 D36 -0.05564 0.03160 0.000001000.00000 83 D37 -0.06170 0.05665 0.000001000.00000 84 D38 0.01085 0.02750 0.000001000.00000 85 D39 -0.05396 0.03181 0.000001000.00000 86 D40 -0.06337 0.05644 0.000001000.00000 87 D41 0.00917 0.02729 0.000001000.00000 88 D42 -0.05564 0.03160 0.000001000.00000 RFO step: Lambda0=1.419692672D-02 Lambda=-9.02688145D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018150 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.18D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00002 0.00000 -0.00005 -0.00005 2.62532 R2 5.94630 0.00000 0.00000 -0.00003 -0.00003 5.94628 R3 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R4 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R5 2.62537 -0.00002 0.00000 -0.00005 -0.00005 2.62532 R6 2.03306 0.00001 0.00000 0.00002 0.00002 2.03308 R7 5.94630 0.00000 0.00000 -0.00003 -0.00003 5.94628 R8 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R9 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R10 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R13 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R14 2.03305 0.00001 0.00000 0.00002 0.00002 2.03307 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 1.00765 0.00003 0.00000 0.00016 0.00016 1.00780 A2 2.07690 -0.00001 0.00000 0.00022 0.00022 2.07712 A3 2.07494 -0.00001 0.00000 -0.00014 -0.00014 2.07480 A4 2.45416 0.00000 0.00000 0.00009 0.00009 2.45425 A5 1.69491 -0.00003 0.00000 -0.00041 -0.00041 1.69451 A6 1.98634 0.00002 0.00000 0.00007 0.00007 1.98641 A7 2.10340 -0.00003 0.00000 -0.00025 -0.00025 2.10315 A8 2.06267 0.00001 0.00000 0.00012 0.00012 2.06279 A9 2.06267 0.00001 0.00000 0.00012 0.00012 2.06279 A10 1.00765 0.00003 0.00000 0.00016 0.00016 1.00780 A11 2.07690 -0.00001 0.00000 0.00022 0.00022 2.07712 A12 2.07494 -0.00001 0.00000 -0.00014 -0.00014 2.07480 A13 2.45416 0.00000 0.00000 0.00009 0.00009 2.45425 A14 1.69491 -0.00003 0.00000 -0.00041 -0.00041 1.69451 A15 1.98634 0.00002 0.00000 0.00007 0.00007 1.98641 A16 1.00778 0.00001 0.00000 0.00005 0.00005 1.00782 A17 1.69439 0.00000 0.00000 -0.00004 -0.00004 1.69435 A18 2.45452 -0.00001 0.00000 -0.00008 -0.00008 2.45444 A19 2.07476 0.00000 0.00000 -0.00003 -0.00003 2.07473 A20 2.07719 -0.00001 0.00000 -0.00008 -0.00008 2.07711 A21 1.98631 0.00001 0.00000 0.00012 0.00012 1.98643 A22 2.10314 -0.00001 0.00000 -0.00004 -0.00004 2.10310 A23 2.06280 0.00001 0.00000 0.00002 0.00002 2.06282 A24 2.06280 0.00001 0.00000 0.00002 0.00002 2.06282 A25 1.00778 0.00001 0.00000 0.00005 0.00005 1.00782 A26 1.69439 0.00000 0.00000 -0.00004 -0.00004 1.69435 A27 2.45452 -0.00001 0.00000 -0.00008 -0.00008 2.45444 A28 2.07476 0.00000 0.00000 -0.00003 -0.00003 2.07473 A29 2.07719 -0.00001 0.00000 -0.00008 -0.00008 2.07711 A30 1.98631 0.00001 0.00000 0.00012 0.00012 1.98643 D1 0.76316 -0.00001 0.00000 -0.00005 -0.00005 0.76311 D2 -2.02376 -0.00001 0.00000 -0.00006 -0.00006 -2.02382 D3 3.10252 0.00000 0.00000 0.00001 0.00001 3.10253 D4 0.31560 0.00000 0.00000 0.00000 0.00000 0.31559 D5 -0.62554 0.00001 0.00000 0.00030 0.00030 -0.62524 D6 2.87073 0.00001 0.00000 0.00029 0.00029 2.87102 D7 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D8 1.05069 0.00001 0.00000 -0.00003 -0.00003 1.05066 D9 -1.43536 0.00000 0.00000 -0.00009 -0.00009 -1.43545 D10 1.43595 -0.00001 0.00000 -0.00054 -0.00054 1.43541 D11 -0.65502 0.00000 0.00000 -0.00052 -0.00052 -0.65554 D12 -3.14107 -0.00001 0.00000 -0.00058 -0.00058 3.14154 D13 -1.05067 0.00000 0.00000 0.00001 0.00001 -1.05066 D14 3.14155 0.00001 0.00000 0.00003 0.00003 3.14158 D15 0.65550 0.00000 0.00000 -0.00002 -0.00002 0.65548 D16 -0.76316 0.00001 0.00000 0.00005 0.00005 -0.76311 D17 -3.10252 0.00000 0.00000 -0.00001 -0.00001 -3.10253 D18 0.62554 -0.00001 0.00000 -0.00030 -0.00030 0.62524 D19 2.02376 0.00001 0.00000 0.00006 0.00006 2.02382 D20 -0.31560 0.00000 0.00000 0.00000 0.00000 -0.31559 D21 -2.87073 -0.00001 0.00000 -0.00029 -0.00029 -2.87102 D22 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D23 -1.05069 -0.00001 0.00000 0.00003 0.00003 -1.05066 D24 1.43536 0.00000 0.00000 0.00009 0.00009 1.43545 D25 -1.43595 0.00001 0.00000 0.00054 0.00054 -1.43541 D26 0.65502 0.00000 0.00000 0.00052 0.00052 0.65554 D27 3.14107 0.00001 0.00000 0.00058 0.00058 -3.14154 D28 1.05067 0.00000 0.00000 -0.00001 -0.00001 1.05066 D29 -3.14155 -0.00001 0.00000 -0.00003 -0.00003 -3.14158 D30 -0.65550 0.00000 0.00000 0.00002 0.00002 -0.65548 D31 0.76303 0.00001 0.00000 0.00006 0.00006 0.76309 D32 -2.02392 0.00000 0.00000 0.00002 0.00002 -2.02389 D33 -0.62516 0.00000 0.00000 0.00005 0.00005 -0.62511 D34 2.87108 0.00000 0.00000 0.00002 0.00002 2.87110 D35 3.10274 0.00000 0.00000 0.00000 0.00000 3.10274 D36 0.31579 0.00000 0.00000 -0.00004 -0.00004 0.31576 D37 -0.76303 -0.00001 0.00000 -0.00006 -0.00006 -0.76309 D38 0.62516 0.00000 0.00000 -0.00005 -0.00005 0.62511 D39 -3.10274 0.00000 0.00000 0.00001 0.00000 -3.10274 D40 2.02392 0.00000 0.00000 -0.00002 -0.00002 2.02389 D41 -2.87108 0.00000 0.00000 -0.00002 -0.00002 -2.87110 D42 -0.31579 0.00000 0.00000 0.00004 0.00004 -0.31576 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-4.513736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3162 1.5088 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1466 5.9356 1.5532 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.5088 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 1.5532 5.9356 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5088 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3162 1.5088 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7339 29.3786 111.3427 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9975 121.8623 109.9689 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8853 121.8246 109.9779 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6131 145.9652 108.3307 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.1115 95.2486 109.4043 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8088 116.3127 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5161 124.8019 124.8019 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1824 119.6774 115.5122 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1824 115.5122 119.6774 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7339 111.3427 29.3786 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9975 109.9689 121.8623 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8853 109.9779 121.8246 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6131 108.3307 145.9652 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1115 109.4043 95.2486 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8088 107.7302 116.3127 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7414 111.3427 29.3786 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0812 109.4043 95.2486 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6337 108.3307 145.9652 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8752 109.9779 121.8246 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0142 109.9689 121.8623 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8073 107.7302 116.3127 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.501 124.8019 124.8019 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1899 115.5122 119.6774 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1899 119.6774 115.5122 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7414 29.3786 111.3427 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0812 95.2486 109.4043 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6337 145.9652 108.3307 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8752 121.8246 109.9779 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0142 121.8623 109.9689 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8073 116.3127 107.7302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7256 26.848 114.6261 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9532 -152.0407 -64.3041 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7611 179.0888 -125.2923 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0823 0.2001 55.7775 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8407 -1.1545 -6.8122 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4806 179.9568 174.2576 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9964 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2 23.6161 58.2281 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2403 -135.0273 -58.955 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2739 135.0273 58.955 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5298 -21.3565 -62.8169 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0299 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1988 -23.6161 -58.2281 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.9976 -180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5573 21.3565 62.8169 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7256 -114.6261 -26.848 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7611 125.2923 -179.0888 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8407 6.8122 1.1545 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9532 64.3041 152.0407 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0823 -55.7775 -0.2001 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4806 -174.2576 -179.9568 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9964 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2 -58.2281 -23.6161 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2403 58.955 135.0273 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2739 -58.955 -135.0273 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5298 62.8169 21.3565 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -180.0299 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1988 58.2281 23.6161 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -179.9976 180.0 -180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5573 -62.8169 -21.3565 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7185 114.6261 26.848 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9618 -64.3041 -152.0407 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8191 -6.8122 -1.1545 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5006 174.2576 179.9568 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.774 -125.2923 179.0888 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0936 55.7775 0.2001 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7185 -26.848 -114.6261 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8191 1.1545 6.8122 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.774 -179.0888 125.2923 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9618 152.0407 64.3041 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5006 -179.9568 -174.2576 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0936 -0.2001 -55.7775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021277 1.142213 -0.284850 2 6 0 1.637101 1.726927 0.915412 3 6 0 0.668694 1.129917 1.712833 4 6 0 0.358556 1.372162 -1.409110 5 6 0 -0.609915 0.775056 -0.611847 6 6 0 -0.993921 1.359868 0.588416 7 1 0 2.747001 1.643987 -0.900775 8 1 0 1.836920 2.774510 1.057153 9 1 0 -0.809864 -0.272486 -0.753676 10 1 0 -1.035970 2.431319 0.653361 11 1 0 -1.719805 0.858565 1.204510 12 1 0 2.063883 0.070794 -0.349905 13 1 0 0.363455 1.622319 2.619577 14 1 0 0.630237 0.057762 1.767503 15 1 0 0.397117 2.444346 -1.463221 16 1 0 0.663889 0.880234 -2.316061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 C 2.412544 1.389284 0.000000 4 C 2.020267 2.676553 3.146648 0.000000 5 C 2.676734 2.878829 2.676734 1.389280 0.000000 6 C 3.146648 2.676553 2.020267 2.412355 1.389280 7 H 1.076018 2.130092 3.378546 2.457023 3.479569 8 H 2.121168 1.075848 2.121168 3.199155 3.573567 9 H 3.199458 3.573674 3.199458 2.121242 1.075843 10 H 3.448013 2.776714 2.392071 2.705605 2.127317 11 H 4.036626 3.479432 2.457021 3.378516 2.130254 12 H 1.074237 2.127427 2.706137 2.392408 2.777372 13 H 3.378546 2.130092 1.076018 4.036448 3.479569 14 H 2.706137 2.127427 1.074237 3.448525 2.777372 15 H 2.392071 2.776714 3.448013 1.074241 2.127317 16 H 2.457021 3.479432 4.036626 1.076003 2.130254 6 7 8 9 10 6 C 0.000000 7 H 4.036448 0.000000 8 H 3.199155 2.437173 0.000000 9 H 2.121242 4.042993 4.423659 0.000000 10 H 1.074241 4.164864 2.921357 3.056376 0.000000 11 H 1.076003 5.000147 4.042630 2.437572 1.801375 12 H 3.448525 1.801400 3.056371 2.922207 4.023395 13 H 2.457023 4.251428 2.437173 4.042993 2.545363 14 H 2.392408 3.757194 3.056371 2.922207 3.106659 15 H 2.705605 2.545363 2.921357 3.056376 2.556135 16 H 3.378516 2.631673 4.042630 2.437572 3.756707 11 12 13 14 15 11 H 0.000000 12 H 4.165703 0.000000 13 H 2.631673 3.757194 0.000000 14 H 2.545769 2.557133 1.801400 0.000000 15 H 3.756707 3.106659 4.164864 4.023395 0.000000 16 H 4.251692 2.545769 5.000147 4.165703 1.801375 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 -1.010144 1.206272 2 6 0 -0.627409 -1.295396 0.000000 3 6 0 0.000007 -1.010144 -1.206272 4 6 0 0.000007 1.010123 1.206177 5 6 0 0.627535 1.295506 0.000000 6 6 0 0.000007 1.010123 -1.206177 7 1 0 -0.522952 -1.207517 2.125714 8 1 0 -1.696076 -1.419492 0.000000 9 1 0 1.696179 1.419762 0.000000 10 1 0 -1.065040 1.130540 -1.278067 11 1 0 0.522501 1.207588 -2.125846 12 1 0 1.064978 -1.130954 1.278566 13 1 0 -0.522952 -1.207517 -2.125714 14 1 0 1.064978 -1.130954 -1.278566 15 1 0 -1.065040 1.130540 1.278067 16 1 0 0.522501 1.207588 2.125846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903702 4.0342730 2.4717350 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03223 -0.95525 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65468 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50791 -0.50756 -0.50298 Alpha occ. eigenvalues -- -0.47898 -0.33717 -0.28103 Alpha virt. eigenvalues -- 0.14411 0.20683 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34112 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38455 0.38820 0.41869 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57357 0.87997 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09168 1.12130 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29574 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40631 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45971 1.48839 1.61264 1.62735 1.67677 Alpha virt. eigenvalues -- 1.77718 1.95851 2.00068 2.28243 2.30808 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373191 0.438454 -0.112800 0.093325 -0.055823 -0.018446 2 C 0.438454 5.303761 0.438454 -0.055850 -0.052712 -0.055850 3 C -0.112800 0.438454 5.373191 -0.018446 -0.055823 0.093325 4 C 0.093325 -0.055850 -0.018446 5.373163 0.438466 -0.112849 5 C -0.055823 -0.052712 -0.055823 0.438466 5.303731 0.438466 6 C -0.018446 -0.055850 0.093325 -0.112849 0.438466 5.373163 7 H 0.387630 -0.044494 0.003385 -0.010553 0.001085 0.000187 8 H -0.042399 0.407702 -0.042399 0.000218 0.000010 0.000218 9 H 0.000217 0.000010 0.000217 -0.042380 0.407689 -0.042380 10 H 0.000461 -0.006392 -0.021020 0.000554 -0.049724 0.397079 11 H 0.000187 0.001084 -0.010551 0.003385 -0.044463 0.387637 12 H 0.397068 -0.049699 0.000554 -0.020995 -0.006382 0.000460 13 H 0.003385 -0.044494 0.387630 0.000187 0.001085 -0.010553 14 H 0.000554 -0.049699 0.397068 0.000460 -0.006382 -0.020995 15 H -0.021020 -0.006392 0.000461 0.397079 -0.049724 0.000554 16 H -0.010551 0.001084 0.000187 0.387637 -0.044463 0.003385 7 8 9 10 11 12 1 C 0.387630 -0.042399 0.000217 0.000461 0.000187 0.397068 2 C -0.044494 0.407702 0.000010 -0.006392 0.001084 -0.049699 3 C 0.003385 -0.042399 0.000217 -0.021020 -0.010551 0.000554 4 C -0.010553 0.000218 -0.042380 0.000554 0.003385 -0.020995 5 C 0.001085 0.000010 0.407689 -0.049724 -0.044463 -0.006382 6 C 0.000187 0.000218 -0.042380 0.397079 0.387637 0.000460 7 H 0.471808 -0.002381 -0.000016 -0.000011 0.000000 -0.024089 8 H -0.002381 0.468771 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468737 0.002274 -0.002378 0.000397 10 H -0.000011 0.000398 0.002274 0.474425 -0.024089 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024089 0.471751 -0.000011 12 H -0.024089 0.002274 0.000397 -0.000005 -0.000011 0.474386 13 H -0.000062 -0.002381 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000397 0.000959 -0.000563 0.001852 15 H -0.000563 0.000398 0.002274 0.001855 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002378 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003385 0.000554 -0.021020 -0.010551 2 C -0.044494 -0.049699 -0.006392 0.001084 3 C 0.387630 0.397068 0.000461 0.000187 4 C 0.000187 0.000460 0.397079 0.387637 5 C 0.001085 -0.006382 -0.049724 -0.044463 6 C -0.010553 -0.020995 0.000554 0.003385 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002381 0.002274 0.000398 -0.000016 9 H -0.000016 0.000397 0.002274 -0.002378 10 H -0.000563 0.000959 0.001855 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001852 0.000959 -0.000563 13 H 0.471808 -0.024089 -0.000011 0.000000 14 H -0.024089 0.474386 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474425 -0.024089 16 H 0.000000 -0.000011 -0.024089 0.471751 Mulliken charges: 1 1 C -0.433434 2 C -0.224970 3 C -0.433434 4 C -0.433400 5 C -0.225035 6 C -0.433400 7 H 0.218409 8 H 0.207325 9 H 0.207331 10 H 0.223840 11 H 0.218424 12 H 0.223835 13 H 0.218409 14 H 0.223835 15 H 0.223840 16 H 0.218424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008811 2 C -0.017645 3 C 0.008811 4 C 0.008864 5 C -0.017704 6 C 0.008864 Electronic spatial extent (au): = 569.8756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3661 YY= -44.8865 ZZ= -35.6407 XY= -0.0807 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5984 YY= -5.9221 ZZ= 3.3237 XY= -0.0807 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0016 ZZZ= 0.0000 XYY= 0.0025 XXY= -0.0010 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0008 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7200 YYYY= -393.3490 ZZZZ= -308.2490 XXXY= -29.5245 XXXZ= 0.0000 YYYX= -34.8410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9704 XXZZ= -69.6033 YYZZ= -110.7007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9821 N-N= 2.317616488459D+02 E-N=-1.001863993908D+03 KE= 2.312266865831D+02 Symmetry A' KE= 1.503989854299D+02 Symmetry A" KE= 8.082770115314D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RHF|3-21G|C6H10|OI513|09-Dec-2015|0 ||# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity||Title Card Req uired||0,1|C,2.0212773879,1.1422129304,-0.2848498374|C,1.6371006388,1. 7269271746,0.9154120684|C,0.6686942365,1.1299173045,1.7128325469|C,0.3 585558748,1.3721624901,-1.4091096569|C,-0.6099148373,0.7750561613,-0.6 118472937|C,-0.9939214502,1.3598678262,0.5884164281|H,2.7470008409,1.6 439870362,-0.9007751763|H,1.8369203347,2.77451041,1.0571530417|H,-0.80 9864257,-0.2724856724,-0.7536758451|H,-1.035969556,2.43131874,0.653360 7172|H,-1.719804972,0.8585647281,1.2045098577|H,2.0638832116,0.0707944 994,-0.3499051028|H,0.3634545623,1.6223194638,2.6195765357|H,0.6302366 79,0.0577619687,1.7675029251|H,0.3971173176,2.4443461832,-1.4632207287 |H,0.6638894835,0.8802336476,-2.3160607023||Version=EM64W-G09RevD.01|S tate=1-A'|HF=-231.6193224|RMSD=2.320e-009|RMSF=1.305e-005|Dipole=0.000 0867,0.0000664,0.0000591|Quadrupole=-2.1983526,1.8633437,0.3350089,0.5 464858,-3.158217,0.3662718|PG=CS [SG(C2H2),X(C4H8)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 20:00:19 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0212773879,1.1422129304,-0.2848498374 C,0,1.6371006388,1.7269271746,0.9154120684 C,0,0.6686942365,1.1299173045,1.7128325469 C,0,0.3585558748,1.3721624901,-1.4091096569 C,0,-0.6099148373,0.7750561613,-0.6118472937 C,0,-0.9939214502,1.3598678262,0.5884164281 H,0,2.7470008409,1.6439870362,-0.9007751763 H,0,1.8369203347,2.77451041,1.0571530417 H,0,-0.809864257,-0.2724856724,-0.7536758451 H,0,-1.035969556,2.43131874,0.6533607172 H,0,-1.719804972,0.8585647281,1.2045098577 H,0,2.0638832116,0.0707944994,-0.3499051028 H,0,0.3634545623,1.6223194638,2.6195765357 H,0,0.630236679,0.0577619687,1.7675029251 H,0,0.3971173176,2.4443461832,-1.4632207287 H,0,0.6638894835,0.8802336476,-2.3160607023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1466 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1466 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7339 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9975 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8853 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6131 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.1115 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8088 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5161 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1824 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1824 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7339 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.9975 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8853 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6131 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.1115 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8088 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7414 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0812 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6337 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8752 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0142 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8073 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.501 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1899 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1899 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7414 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0812 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6337 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8752 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0142 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8073 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7256 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7611 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0823 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8407 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4806 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -179.9964 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.2 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2403 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2739 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5298 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -179.9701 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1988 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9976 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5573 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7256 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7611 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8407 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9532 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0823 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4806 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9964 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2403 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2739 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5298 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.9701 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1988 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -179.9976 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5573 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7185 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9618 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8191 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.5006 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.774 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0936 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7185 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8191 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.774 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9618 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.5006 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0936 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 2.021277 1.142213 -0.284850 2 6 0 1.637101 1.726927 0.915412 3 6 0 0.668694 1.129917 1.712833 4 6 0 0.358556 1.372162 -1.409110 5 6 0 -0.609915 0.775056 -0.611847 6 6 0 -0.993921 1.359868 0.588416 7 1 0 2.747001 1.643987 -0.900775 8 1 0 1.836920 2.774510 1.057153 9 1 0 -0.809864 -0.272486 -0.753676 10 1 0 -1.035970 2.431319 0.653361 11 1 0 -1.719805 0.858565 1.204510 12 1 0 2.063883 0.070794 -0.349905 13 1 0 0.363455 1.622319 2.619577 14 1 0 0.630237 0.057762 1.767503 15 1 0 0.397117 2.444346 -1.463221 16 1 0 0.663889 0.880234 -2.316061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 C 2.412544 1.389284 0.000000 4 C 2.020267 2.676553 3.146648 0.000000 5 C 2.676734 2.878829 2.676734 1.389280 0.000000 6 C 3.146648 2.676553 2.020267 2.412355 1.389280 7 H 1.076018 2.130092 3.378546 2.457023 3.479569 8 H 2.121168 1.075848 2.121168 3.199155 3.573567 9 H 3.199458 3.573674 3.199458 2.121242 1.075843 10 H 3.448013 2.776714 2.392071 2.705605 2.127317 11 H 4.036626 3.479432 2.457021 3.378516 2.130254 12 H 1.074237 2.127427 2.706137 2.392408 2.777372 13 H 3.378546 2.130092 1.076018 4.036448 3.479569 14 H 2.706137 2.127427 1.074237 3.448525 2.777372 15 H 2.392071 2.776714 3.448013 1.074241 2.127317 16 H 2.457021 3.479432 4.036626 1.076003 2.130254 6 7 8 9 10 6 C 0.000000 7 H 4.036448 0.000000 8 H 3.199155 2.437173 0.000000 9 H 2.121242 4.042993 4.423659 0.000000 10 H 1.074241 4.164864 2.921357 3.056376 0.000000 11 H 1.076003 5.000147 4.042630 2.437572 1.801375 12 H 3.448525 1.801400 3.056371 2.922207 4.023395 13 H 2.457023 4.251428 2.437173 4.042993 2.545363 14 H 2.392408 3.757194 3.056371 2.922207 3.106659 15 H 2.705605 2.545363 2.921357 3.056376 2.556135 16 H 3.378516 2.631673 4.042630 2.437572 3.756707 11 12 13 14 15 11 H 0.000000 12 H 4.165703 0.000000 13 H 2.631673 3.757194 0.000000 14 H 2.545769 2.557133 1.801400 0.000000 15 H 3.756707 3.106659 4.164864 4.023395 0.000000 16 H 4.251692 2.545769 5.000147 4.165703 1.801375 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 -1.010144 1.206272 2 6 0 -0.627409 -1.295396 0.000000 3 6 0 0.000007 -1.010144 -1.206272 4 6 0 0.000007 1.010123 1.206177 5 6 0 0.627535 1.295506 0.000000 6 6 0 0.000007 1.010123 -1.206177 7 1 0 -0.522952 -1.207517 2.125714 8 1 0 -1.696076 -1.419492 0.000000 9 1 0 1.696179 1.419762 0.000000 10 1 0 -1.065040 1.130540 -1.278067 11 1 0 0.522501 1.207588 -2.125846 12 1 0 1.064978 -1.130954 1.278566 13 1 0 -0.522952 -1.207517 -2.125714 14 1 0 1.064978 -1.130954 -1.278566 15 1 0 -1.065040 1.130540 1.278067 16 1 0 0.522501 1.207588 2.125846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903702 4.0342730 2.4717350 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7616488459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 44 30 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 44 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\Section e\BoatTS_Twomoleculesetup_secondtrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5825200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322421 A.U. after 1 cycles NFock= 1 Conv=0.47D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5790165. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.47D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.07D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.24D-12 7.19D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.65D-13 2.95D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.58D-14 7.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.42D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5790533. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. Will reuse 3 saved solutions. 30 vectors produced by pass 0 Test12= 3.55D-15 3.03D-09 XBig12= 4.65D-02 9.95D-02. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.55D-15 3.03D-09 XBig12= 4.46D-03 2.22D-02. 30 vectors produced by pass 2 Test12= 3.55D-15 3.03D-09 XBig12= 8.16D-05 2.08D-03. 30 vectors produced by pass 3 Test12= 3.55D-15 3.03D-09 XBig12= 7.18D-07 1.22D-04. 30 vectors produced by pass 4 Test12= 3.55D-15 3.03D-09 XBig12= 5.31D-09 9.22D-06. 30 vectors produced by pass 5 Test12= 3.55D-15 3.03D-09 XBig12= 3.29D-11 7.94D-07. 28 vectors produced by pass 6 Test12= 3.55D-15 3.03D-09 XBig12= 1.91D-13 5.53D-08. 2 vectors produced by pass 7 Test12= 3.55D-15 3.03D-09 XBig12= 9.69D-16 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 210 with 33 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03223 -0.95525 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65468 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50791 -0.50756 -0.50298 Alpha occ. eigenvalues -- -0.47898 -0.33717 -0.28103 Alpha virt. eigenvalues -- 0.14411 0.20683 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34112 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38455 0.38820 0.41869 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57357 0.87997 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09168 1.12130 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29574 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40631 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45971 1.48839 1.61264 1.62735 1.67677 Alpha virt. eigenvalues -- 1.77718 1.95851 2.00068 2.28243 2.30808 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373191 0.438454 -0.112800 0.093325 -0.055823 -0.018446 2 C 0.438454 5.303761 0.438454 -0.055850 -0.052712 -0.055850 3 C -0.112800 0.438454 5.373191 -0.018446 -0.055823 0.093325 4 C 0.093325 -0.055850 -0.018446 5.373163 0.438466 -0.112849 5 C -0.055823 -0.052712 -0.055823 0.438466 5.303731 0.438466 6 C -0.018446 -0.055850 0.093325 -0.112849 0.438466 5.373163 7 H 0.387630 -0.044494 0.003385 -0.010553 0.001085 0.000187 8 H -0.042399 0.407702 -0.042399 0.000218 0.000010 0.000218 9 H 0.000217 0.000010 0.000217 -0.042380 0.407689 -0.042380 10 H 0.000461 -0.006392 -0.021020 0.000554 -0.049724 0.397079 11 H 0.000187 0.001084 -0.010551 0.003385 -0.044463 0.387637 12 H 0.397068 -0.049699 0.000554 -0.020995 -0.006382 0.000460 13 H 0.003385 -0.044494 0.387630 0.000187 0.001085 -0.010553 14 H 0.000554 -0.049699 0.397068 0.000460 -0.006382 -0.020995 15 H -0.021020 -0.006392 0.000461 0.397079 -0.049724 0.000554 16 H -0.010551 0.001084 0.000187 0.387637 -0.044463 0.003385 7 8 9 10 11 12 1 C 0.387630 -0.042399 0.000217 0.000461 0.000187 0.397068 2 C -0.044494 0.407702 0.000010 -0.006392 0.001084 -0.049699 3 C 0.003385 -0.042399 0.000217 -0.021020 -0.010551 0.000554 4 C -0.010553 0.000218 -0.042380 0.000554 0.003385 -0.020995 5 C 0.001085 0.000010 0.407689 -0.049724 -0.044463 -0.006382 6 C 0.000187 0.000218 -0.042380 0.397079 0.387637 0.000460 7 H 0.471808 -0.002381 -0.000016 -0.000011 0.000000 -0.024089 8 H -0.002381 0.468771 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468737 0.002274 -0.002378 0.000397 10 H -0.000011 0.000398 0.002274 0.474425 -0.024089 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024089 0.471751 -0.000011 12 H -0.024089 0.002274 0.000397 -0.000005 -0.000011 0.474386 13 H -0.000062 -0.002381 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000397 0.000959 -0.000563 0.001852 15 H -0.000563 0.000398 0.002274 0.001855 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002378 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003385 0.000554 -0.021020 -0.010551 2 C -0.044494 -0.049699 -0.006392 0.001084 3 C 0.387630 0.397068 0.000461 0.000187 4 C 0.000187 0.000460 0.397079 0.387637 5 C 0.001085 -0.006382 -0.049724 -0.044463 6 C -0.010553 -0.020995 0.000554 0.003385 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002381 0.002274 0.000398 -0.000016 9 H -0.000016 0.000397 0.002274 -0.002378 10 H -0.000563 0.000959 0.001855 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001852 0.000959 -0.000563 13 H 0.471808 -0.024089 -0.000011 0.000000 14 H -0.024089 0.474386 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474425 -0.024089 16 H 0.000000 -0.000011 -0.024089 0.471751 Mulliken charges: 1 1 C -0.433434 2 C -0.224970 3 C -0.433434 4 C -0.433400 5 C -0.225035 6 C -0.433400 7 H 0.218409 8 H 0.207325 9 H 0.207331 10 H 0.223840 11 H 0.218424 12 H 0.223835 13 H 0.218409 14 H 0.223835 15 H 0.223840 16 H 0.218424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008811 2 C -0.017645 3 C 0.008811 4 C 0.008864 5 C -0.017704 6 C 0.008864 APT charges: 1 1 C 0.084258 2 C -0.212550 3 C 0.084258 4 C 0.084310 5 C -0.212613 6 C 0.084310 7 H 0.018002 8 H 0.027424 9 H 0.027462 10 H -0.009747 11 H 0.018044 12 H -0.009729 13 H 0.018002 14 H -0.009729 15 H -0.009747 16 H 0.018044 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092532 2 C -0.185125 3 C 0.092532 4 C 0.092606 5 C -0.185151 6 C 0.092606 Electronic spatial extent (au): = 569.8756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3661 YY= -44.8865 ZZ= -35.6407 XY= -0.0807 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5984 YY= -5.9221 ZZ= 3.3237 XY= -0.0807 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0016 ZZZ= 0.0000 XYY= 0.0025 XXY= -0.0010 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0008 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7200 YYYY= -393.3490 ZZZZ= -308.2490 XXXY= -29.5245 XXXZ= 0.0000 YYYX= -34.8410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9704 XXZZ= -69.6033 YYZZ= -110.7007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9821 N-N= 2.317616488459D+02 E-N=-1.001863993878D+03 KE= 2.312266865742D+02 Symmetry A' KE= 1.503989854230D+02 Symmetry A" KE= 8.082770115119D+01 Exact polarizability: 53.548 8.593 60.376 0.000 0.000 70.941 Approx polarizability: 50.677 10.865 59.069 0.000 0.000 69.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9029 -3.4552 -0.0023 0.0008 0.0009 1.9315 Low frequencies --- 4.1326 209.5783 396.0942 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0200305 7.4858770 2.5577072 Diagonal vibrational hyperpolarizability: -0.0026574 0.0028538 0.0000015 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- -817.9029 209.5783 396.0942 Red. masses -- 9.8866 2.2189 6.7667 Frc consts -- 3.8967 0.0574 0.6255 IR Inten -- 5.8660 1.5762 0.0000 Raman Activ -- 0.0000 0.0000 16.8991 Depolar (P) -- 0.7500 0.7500 0.3848 Depolar (U) -- 0.8571 0.8571 0.5557 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.43 0.07 0.16 0.00 -0.03 0.04 0.33 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.06 0.04 0.19 0.00 3 6 -0.05 -0.43 0.07 -0.16 0.00 -0.03 0.04 0.33 0.00 4 6 -0.05 -0.43 0.07 -0.16 0.00 -0.03 -0.04 -0.33 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 0.06 -0.04 -0.19 0.00 6 6 0.05 0.43 0.07 0.16 0.00 -0.03 -0.04 -0.33 0.00 7 1 0.04 -0.01 -0.02 0.32 -0.07 0.05 0.05 0.24 -0.01 8 1 0.00 0.00 -0.05 0.00 0.00 0.21 0.03 0.26 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 0.21 -0.03 -0.26 0.00 10 1 0.00 -0.21 0.05 0.18 0.12 -0.20 -0.03 -0.15 -0.02 11 1 0.04 -0.01 -0.02 0.32 -0.07 0.05 -0.05 -0.24 0.01 12 1 0.00 -0.21 0.05 0.18 0.12 -0.20 0.03 0.16 0.02 13 1 -0.04 0.01 -0.02 -0.32 0.07 0.05 0.05 0.24 0.01 14 1 0.00 0.21 0.05 -0.18 -0.12 -0.20 0.03 0.16 -0.02 15 1 0.00 0.21 0.05 -0.18 -0.12 -0.20 -0.03 -0.15 0.02 16 1 -0.04 0.01 -0.02 -0.32 0.07 0.05 -0.05 -0.24 -0.01 4 5 6 A" A' A' Frequencies -- 419.2430 421.9505 497.0149 Red. masses -- 4.3766 1.9979 1.8038 Frc consts -- 0.4532 0.2096 0.2625 IR Inten -- 0.0000 6.3576 0.0000 Raman Activ -- 17.2111 0.0000 3.8827 Depolar (P) -- 0.7500 0.2774 0.5421 Depolar (U) -- 0.8571 0.4343 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.20 0.17 0.05 -0.06 -0.05 -0.06 0.02 0.09 2 6 0.00 0.00 0.12 -0.11 0.12 0.00 0.11 -0.03 0.00 3 6 0.01 0.20 0.17 0.05 -0.06 0.05 -0.06 0.02 -0.09 4 6 -0.01 -0.20 -0.17 0.05 -0.06 0.05 0.06 -0.02 0.09 5 6 0.00 0.00 -0.12 -0.11 0.12 0.00 -0.11 0.03 0.00 6 6 0.01 0.20 -0.17 0.05 -0.06 -0.05 0.06 -0.02 -0.09 7 1 -0.09 -0.14 0.14 0.16 -0.02 0.02 -0.29 0.02 -0.04 8 1 0.00 0.00 0.11 -0.15 0.42 0.00 0.12 -0.13 0.00 9 1 0.00 0.00 -0.11 -0.15 0.42 0.00 -0.12 0.13 0.00 10 1 0.02 0.26 -0.23 0.04 -0.20 -0.24 0.08 0.00 -0.36 11 1 0.09 0.14 -0.14 0.16 -0.02 0.02 0.29 -0.02 0.04 12 1 -0.02 -0.26 0.23 0.04 -0.20 -0.24 -0.08 0.00 0.36 13 1 0.09 0.14 0.14 0.16 -0.02 -0.02 -0.29 0.02 0.04 14 1 0.02 0.26 0.23 0.04 -0.20 0.24 -0.08 0.00 -0.36 15 1 -0.02 -0.26 -0.23 0.04 -0.20 0.24 0.08 0.00 0.36 16 1 -0.09 -0.14 -0.14 0.16 -0.02 -0.02 0.29 -0.02 -0.04 7 8 9 A' A' A' Frequencies -- 528.0596 574.8300 876.1837 Red. masses -- 1.5773 2.6365 1.6034 Frc consts -- 0.2591 0.5133 0.7252 IR Inten -- 1.2940 0.0000 171.9240 Raman Activ -- 0.0000 36.2225 0.0037 Depolar (P) -- 0.6265 0.7495 0.7200 Depolar (U) -- 0.7704 0.8568 0.8372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.07 0.07 -0.08 0.05 -0.02 -0.04 0.02 2 6 0.07 0.08 0.00 0.07 0.21 0.00 0.02 0.15 0.00 3 6 -0.01 -0.05 -0.07 0.07 -0.08 -0.05 -0.02 -0.04 -0.02 4 6 -0.01 -0.05 -0.07 -0.07 0.08 0.05 -0.02 -0.04 -0.02 5 6 0.07 0.08 0.00 -0.07 -0.21 0.00 0.02 0.15 0.00 6 6 -0.01 -0.05 0.07 -0.07 0.08 -0.05 -0.02 -0.04 0.02 7 1 -0.23 0.06 -0.03 -0.03 -0.05 -0.01 0.02 -0.37 -0.03 8 1 0.03 0.37 0.00 0.02 0.59 0.00 0.09 -0.35 0.00 9 1 0.03 0.36 0.00 -0.02 -0.59 0.00 0.09 -0.37 0.00 10 1 -0.04 -0.18 0.27 -0.06 0.13 -0.11 0.01 0.15 -0.03 11 1 -0.23 0.06 -0.03 0.03 0.05 0.01 0.02 -0.39 -0.03 12 1 -0.04 -0.18 0.27 0.06 -0.13 0.11 0.01 0.14 -0.03 13 1 -0.23 0.06 0.03 -0.03 -0.05 0.01 0.02 -0.37 0.03 14 1 -0.04 -0.18 -0.27 0.06 -0.13 -0.11 0.01 0.14 0.03 15 1 -0.04 -0.18 -0.27 -0.06 0.13 0.11 0.01 0.15 0.03 16 1 -0.23 0.06 0.03 0.03 0.05 -0.01 0.02 -0.39 0.03 10 11 12 A' A" A" Frequencies -- 876.6384 905.3959 909.6541 Red. masses -- 1.3916 1.1816 1.1448 Frc consts -- 0.6301 0.5707 0.5581 IR Inten -- 0.0656 30.2083 0.0098 Raman Activ -- 9.7421 0.0002 0.7390 Depolar (P) -- 0.7220 0.7500 0.7500 Depolar (U) -- 0.8386 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 -0.01 0.03 -0.04 -0.05 -0.01 0.03 2 6 -0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.01 3 6 -0.02 0.00 -0.04 0.01 -0.03 -0.04 0.05 0.01 0.03 4 6 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.05 -0.01 -0.03 5 6 0.02 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 6 6 0.02 0.00 -0.03 -0.01 0.03 -0.04 0.05 0.01 -0.03 7 1 0.07 -0.34 0.02 -0.05 0.44 0.02 0.20 -0.27 0.11 8 1 0.05 -0.45 0.00 0.00 0.00 0.11 0.00 0.00 -0.07 9 1 -0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 10 1 0.00 -0.14 0.06 0.00 0.18 0.03 0.00 -0.30 0.19 11 1 -0.07 0.33 -0.02 -0.06 0.45 0.02 -0.19 0.26 -0.11 12 1 0.00 0.14 -0.06 0.00 0.19 0.02 0.00 0.29 -0.20 13 1 0.07 -0.34 -0.02 0.05 -0.44 0.02 -0.20 0.27 0.11 14 1 0.00 0.14 0.06 0.00 -0.19 0.02 0.00 -0.29 -0.20 15 1 0.00 -0.14 -0.06 0.00 -0.18 0.03 0.00 0.30 0.19 16 1 -0.07 0.33 0.02 0.06 -0.45 0.02 0.19 -0.26 -0.11 13 14 15 A" A' A' Frequencies -- 1019.1582 1087.1255 1097.0918 Red. masses -- 1.2973 1.9476 1.2734 Frc consts -- 0.7939 1.3562 0.9030 IR Inten -- 3.4771 0.0005 38.3594 Raman Activ -- 0.0000 36.4729 0.0003 Depolar (P) -- 0.7500 0.1281 0.1043 Depolar (U) -- 0.8571 0.2271 0.1890 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.01 -0.01 0.03 0.12 -0.02 0.00 0.06 2 6 0.00 0.00 -0.02 -0.03 -0.10 0.00 0.02 -0.05 0.00 3 6 -0.08 0.02 -0.01 -0.01 0.03 -0.12 -0.02 0.00 -0.06 4 6 -0.08 0.02 -0.01 0.01 -0.03 0.12 -0.02 0.00 -0.06 5 6 0.00 0.00 -0.02 0.03 0.10 0.00 0.02 -0.05 0.00 6 6 0.08 -0.02 -0.01 0.01 -0.03 -0.12 -0.02 0.00 0.06 7 1 -0.21 0.07 -0.15 0.24 -0.21 0.22 0.17 -0.16 0.14 8 1 0.00 0.00 0.20 -0.10 0.36 0.00 -0.04 0.45 0.00 9 1 0.00 0.00 0.20 0.10 -0.37 0.00 -0.04 0.45 0.00 10 1 0.03 -0.25 0.29 -0.01 0.03 0.09 0.01 0.25 -0.08 11 1 -0.21 0.07 -0.15 -0.24 0.21 -0.22 0.17 -0.16 0.14 12 1 0.03 -0.25 0.29 0.01 -0.03 -0.09 0.01 0.25 -0.08 13 1 0.21 -0.07 -0.15 0.24 -0.21 -0.22 0.17 -0.16 -0.14 14 1 -0.03 0.25 0.29 0.01 -0.03 0.09 0.01 0.25 0.08 15 1 -0.03 0.25 0.29 -0.01 0.03 -0.09 0.01 0.25 0.08 16 1 0.21 -0.07 -0.15 -0.24 0.21 0.22 0.17 -0.16 -0.14 16 17 18 A" A' A" Frequencies -- 1107.4266 1135.3203 1137.3383 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0000 4.3110 2.7787 Raman Activ -- 3.5586 0.0000 0.0000 Depolar (P) -- 0.7500 0.2099 0.7500 Depolar (U) -- 0.8571 0.3469 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.02 0.02 -0.11 0.00 0.02 -0.01 2 6 0.00 0.00 0.00 0.07 -0.03 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 -0.01 -0.02 0.02 0.11 0.00 -0.02 -0.01 4 6 0.03 0.00 0.01 -0.02 0.02 0.11 0.00 -0.02 -0.01 5 6 0.00 0.00 0.00 0.07 -0.03 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 0.01 -0.02 0.02 -0.11 0.00 0.02 -0.01 7 1 -0.16 -0.22 -0.16 -0.17 -0.28 -0.26 -0.11 -0.21 -0.12 8 1 0.00 0.00 0.26 0.03 0.33 0.00 0.00 0.00 0.16 9 1 0.00 0.00 -0.26 0.03 0.32 0.00 0.00 0.00 0.16 10 1 -0.03 -0.22 -0.25 -0.03 0.05 0.02 0.02 0.36 0.18 11 1 0.16 0.22 0.16 -0.17 -0.28 -0.27 -0.11 -0.22 -0.12 12 1 0.03 0.23 0.25 -0.03 0.05 0.02 0.02 0.36 0.18 13 1 0.16 0.22 -0.16 -0.17 -0.28 0.26 0.11 0.21 -0.12 14 1 -0.03 -0.23 0.25 -0.03 0.05 -0.02 -0.02 -0.36 0.18 15 1 0.03 0.22 -0.25 -0.03 0.05 -0.02 -0.02 -0.36 0.18 16 1 -0.16 -0.22 0.16 -0.17 -0.28 0.27 0.11 0.22 -0.12 19 20 21 A' A' A" Frequencies -- 1164.9968 1222.0002 1247.4713 Red. masses -- 1.2571 1.1709 1.2330 Frc consts -- 1.0052 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0034 12.6437 7.7164 Depolar (P) -- 0.6653 0.0867 0.7500 Depolar (U) -- 0.7990 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.06 0.04 0.02 0.03 0.00 0.07 0.01 2 6 0.03 -0.04 0.00 -0.04 0.01 0.00 0.00 0.00 0.02 3 6 -0.01 0.03 0.06 0.04 0.02 -0.03 0.00 -0.07 0.01 4 6 0.01 -0.03 -0.06 -0.04 -0.02 0.03 0.00 0.07 -0.01 5 6 -0.03 0.04 0.00 0.04 -0.01 0.00 0.00 0.00 -0.02 6 6 0.01 -0.03 0.06 -0.04 -0.02 -0.03 0.00 -0.07 -0.01 7 1 -0.10 -0.39 -0.20 0.02 0.03 0.02 0.00 -0.36 -0.06 8 1 0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 -0.01 9 1 -0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 0.01 10 1 0.03 0.16 0.01 0.00 0.45 -0.03 0.04 0.33 0.05 11 1 0.10 0.39 0.20 -0.02 -0.03 -0.02 0.00 0.36 0.06 12 1 -0.03 -0.16 -0.01 0.00 -0.45 0.03 -0.04 -0.33 -0.05 13 1 -0.10 -0.39 0.20 0.02 0.03 -0.02 0.00 0.36 -0.06 14 1 -0.03 -0.16 0.01 0.00 -0.45 -0.03 0.04 0.33 -0.05 15 1 0.03 0.16 -0.01 0.00 0.45 0.03 -0.04 -0.33 0.05 16 1 0.10 0.39 -0.20 -0.02 -0.03 0.02 0.00 -0.36 0.06 22 23 24 A' A" A' Frequencies -- 1267.2365 1367.8821 1391.4766 Red. masses -- 1.3421 1.4595 1.8717 Frc consts -- 1.2699 1.6090 2.1352 IR Inten -- 6.1974 2.9461 0.0000 Raman Activ -- 0.0000 0.0000 23.8916 Depolar (P) -- 0.1003 0.7500 0.2109 Depolar (U) -- 0.1824 0.8571 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 -0.08 0.00 -0.01 2 6 0.01 -0.03 0.00 0.00 0.00 0.10 0.16 0.03 0.00 3 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 -0.08 0.00 0.01 4 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 0.08 0.00 -0.01 5 6 0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 -0.03 0.00 6 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 0.08 0.00 0.01 7 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 0.09 0.10 0.10 8 1 0.00 -0.02 0.00 0.00 0.00 0.52 0.17 -0.03 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.52 -0.17 0.03 0.00 10 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 0.07 0.18 0.39 11 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 -0.09 -0.10 -0.10 12 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 -0.08 -0.18 -0.39 13 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 0.09 0.10 -0.10 14 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 -0.08 -0.18 0.39 15 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 0.07 0.18 -0.39 16 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 -0.09 -0.10 0.10 25 26 27 A" A' A" Frequencies -- 1411.9146 1414.3616 1575.2464 Red. masses -- 1.3655 1.9618 1.4008 Frc consts -- 1.6038 2.3122 2.0480 IR Inten -- 0.0000 1.1712 4.9031 Raman Activ -- 26.1079 0.0001 0.0000 Depolar (P) -- 0.7500 0.2030 0.7500 Depolar (U) -- 0.8571 0.3375 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 2 6 0.00 0.00 -0.07 0.16 0.03 0.00 0.00 0.00 0.12 3 6 -0.06 -0.02 0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 4 6 0.06 0.02 -0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 5 6 0.00 0.00 0.07 0.16 0.03 0.00 0.00 0.00 0.12 6 6 -0.06 -0.02 -0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 7 1 0.04 -0.06 0.03 0.06 0.20 0.09 -0.23 -0.06 -0.19 8 1 0.00 0.00 -0.62 0.17 -0.02 0.00 0.00 0.00 -0.50 9 1 0.00 0.00 0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 10 1 -0.06 -0.06 -0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 11 1 -0.04 0.06 -0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 12 1 0.06 0.06 0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 13 1 -0.04 0.06 0.03 0.06 0.20 -0.09 0.23 0.06 -0.19 14 1 -0.06 -0.06 0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 15 1 0.06 0.06 -0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 16 1 0.04 -0.06 -0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 28 29 30 A" A" A' Frequencies -- 1606.0091 1677.7534 1679.4924 Red. masses -- 1.2443 1.4319 1.2231 Frc consts -- 1.8908 2.3748 2.0326 IR Inten -- 0.0000 0.1993 11.5190 Raman Activ -- 18.3044 0.0000 0.0009 Depolar (P) -- 0.7500 0.7500 0.7482 Depolar (U) -- 0.8571 0.8571 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.02 -0.02 0.07 -0.04 0.00 -0.06 2 6 0.00 0.00 -0.10 0.00 0.00 -0.09 0.02 0.02 0.00 3 6 0.02 -0.01 0.00 -0.02 0.02 0.07 -0.04 0.00 0.06 4 6 -0.02 0.01 0.00 -0.02 0.02 0.07 -0.03 0.00 0.06 5 6 0.00 0.00 0.10 0.00 0.00 -0.09 0.02 0.02 0.00 6 6 0.02 -0.01 0.00 0.02 -0.02 0.07 -0.03 0.00 -0.06 7 1 0.30 -0.01 0.19 -0.28 0.08 -0.08 0.33 -0.01 0.15 8 1 0.00 0.00 0.30 0.00 0.00 0.21 0.03 0.00 0.00 9 1 0.00 0.00 -0.30 0.00 0.00 0.21 0.03 0.00 0.00 10 1 0.04 0.08 -0.26 0.06 0.09 -0.34 -0.06 -0.06 0.32 11 1 -0.30 0.01 -0.19 -0.28 0.08 -0.08 0.33 -0.01 0.15 12 1 -0.04 -0.08 0.26 0.06 0.09 -0.34 -0.06 -0.06 0.33 13 1 -0.30 0.01 0.19 0.28 -0.08 -0.08 0.33 -0.01 -0.15 14 1 0.04 0.08 0.26 -0.06 -0.09 -0.34 -0.06 -0.06 -0.33 15 1 -0.04 -0.08 -0.26 -0.06 -0.09 -0.34 -0.06 -0.06 -0.32 16 1 0.30 -0.01 -0.19 0.28 -0.08 -0.08 0.33 -0.01 -0.15 31 32 33 A' A" A' Frequencies -- 1680.7513 1731.9780 3299.1224 Red. masses -- 1.2185 2.5158 1.0604 Frc consts -- 2.0280 4.4464 6.8004 IR Inten -- 0.0007 0.0000 18.9631 Raman Activ -- 18.7669 3.3151 0.0154 Depolar (P) -- 0.7471 0.7500 0.2635 Depolar (U) -- 0.8552 0.8571 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.04 0.01 0.11 -0.01 0.01 -0.03 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.20 -0.02 0.00 0.00 3 6 0.04 0.00 -0.06 -0.04 -0.01 0.11 -0.01 0.01 0.03 4 6 -0.04 0.00 0.06 0.04 0.01 -0.11 -0.01 0.01 0.03 5 6 0.02 0.01 0.00 0.00 0.00 0.20 -0.02 0.00 0.00 6 6 -0.04 0.00 -0.06 -0.04 -0.01 -0.11 -0.01 0.01 -0.03 7 1 -0.33 0.03 -0.15 -0.22 0.03 -0.02 -0.19 -0.06 0.32 8 1 -0.03 -0.01 0.00 0.00 0.00 0.34 0.28 0.04 0.00 9 1 0.03 0.01 0.00 0.00 0.00 -0.34 0.27 0.04 0.00 10 1 -0.06 -0.06 0.33 -0.07 -0.02 0.32 0.26 -0.02 0.01 11 1 0.33 -0.03 0.15 0.22 -0.03 0.02 -0.19 -0.06 0.32 12 1 0.06 0.06 -0.32 0.07 0.02 -0.32 0.26 -0.02 0.01 13 1 -0.33 0.03 0.15 0.22 -0.03 -0.02 -0.19 -0.06 -0.32 14 1 0.06 0.06 0.32 -0.07 -0.02 -0.32 0.26 -0.02 -0.01 15 1 -0.06 -0.06 -0.33 0.07 0.02 0.32 0.26 -0.02 -0.01 16 1 0.33 -0.03 -0.15 -0.22 0.03 0.02 -0.19 -0.06 -0.32 34 35 36 A" A' A" Frequencies -- 3299.6122 3303.9415 3305.9887 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8390 6.8072 IR Inten -- 0.0016 0.0023 42.2286 Raman Activ -- 48.8387 149.6492 0.0012 Depolar (P) -- 0.7500 0.2673 0.7500 Depolar (U) -- 0.8571 0.4219 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.01 -0.01 0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 4 6 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.03 7 1 -0.19 -0.06 0.32 0.17 0.06 -0.29 0.18 0.06 -0.31 8 1 0.00 0.00 0.00 -0.38 -0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.38 0.05 0.00 0.00 0.00 0.00 10 1 -0.32 0.03 -0.01 0.24 -0.02 0.01 -0.34 0.03 -0.02 11 1 0.19 0.06 -0.32 -0.18 -0.06 0.30 0.19 0.06 -0.31 12 1 0.32 -0.03 0.01 -0.23 0.02 -0.01 -0.33 0.03 -0.02 13 1 0.19 0.06 0.32 0.17 0.06 0.29 -0.18 -0.06 -0.31 14 1 -0.32 0.03 0.01 -0.23 0.02 0.01 0.33 -0.03 -0.02 15 1 0.32 -0.03 -0.01 0.24 -0.02 -0.01 0.34 -0.03 -0.02 16 1 -0.19 -0.06 -0.32 -0.18 -0.06 -0.30 -0.19 -0.06 -0.31 37 38 39 A' A' A" Frequencies -- 3316.9158 3319.4913 3372.3791 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0510 7.0354 7.4687 IR Inten -- 26.5611 0.0015 6.1905 Raman Activ -- 0.0210 319.7141 0.0009 Depolar (P) -- 0.1133 0.1418 0.7500 Depolar (U) -- 0.2036 0.2483 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 2 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 4 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 5 6 -0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 7 1 0.04 0.01 -0.08 0.07 0.02 -0.12 0.16 0.06 -0.29 8 1 0.62 0.08 0.00 0.55 0.07 0.00 0.00 0.00 0.00 9 1 0.61 0.08 0.00 -0.56 -0.07 0.00 0.00 0.00 0.00 10 1 -0.21 0.02 -0.01 0.27 -0.02 0.02 0.36 -0.04 0.03 11 1 0.04 0.01 -0.07 -0.07 -0.02 0.12 0.16 0.06 -0.29 12 1 -0.22 0.02 -0.01 -0.26 0.02 -0.01 0.36 -0.04 0.03 13 1 0.04 0.01 0.08 0.07 0.02 0.12 -0.16 -0.06 -0.29 14 1 -0.22 0.02 0.01 -0.26 0.02 0.01 -0.36 0.04 0.03 15 1 -0.21 0.02 0.01 0.27 -0.02 -0.02 -0.36 0.04 0.03 16 1 0.04 0.01 0.07 -0.07 -0.02 -0.12 -0.16 -0.06 -0.29 40 41 42 A' A" A' Frequencies -- 3378.0145 3378.3824 3382.9093 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4933 7.4882 7.4989 IR Inten -- 0.0008 0.0001 43.3738 Raman Activ -- 124.6094 93.1473 0.0027 Depolar (P) -- 0.6446 0.7500 0.4577 Depolar (U) -- 0.7839 0.8571 0.6279 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 4 6 -0.04 0.00 -0.02 0.04 0.00 0.02 0.04 0.00 0.02 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 7 1 -0.16 -0.06 0.28 -0.15 -0.06 0.28 -0.15 -0.05 0.27 8 1 -0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 9 1 0.17 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 10 1 0.35 -0.03 0.03 0.38 -0.04 0.03 -0.37 0.04 -0.03 11 1 0.16 0.06 -0.28 0.15 0.06 -0.28 -0.15 -0.05 0.27 12 1 -0.35 0.03 -0.03 -0.38 0.04 -0.03 -0.36 0.04 -0.03 13 1 -0.16 -0.06 -0.28 0.15 0.06 0.28 -0.15 -0.05 -0.27 14 1 -0.35 0.03 0.03 0.38 -0.04 -0.03 -0.36 0.04 0.03 15 1 0.35 -0.03 -0.03 -0.38 0.04 0.03 -0.37 0.04 0.03 16 1 0.16 0.06 0.28 -0.15 -0.06 -0.28 -0.15 -0.05 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.15810 447.35228 730.15157 X 0.24076 0.00000 0.97058 Y 0.97058 0.00000 -0.24076 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19361 0.11862 Rotational constants (GHZ): 4.59037 4.03427 2.47174 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.7 (Joules/Mol) 95.77192 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.89 603.20 607.09 715.09 (Kelvin) 759.76 827.05 1260.63 1261.29 1302.66 1308.79 1466.34 1564.13 1578.47 1593.34 1633.47 1636.37 1676.17 1758.18 1794.83 1823.27 1968.07 2002.02 2031.43 2034.95 2266.43 2310.69 2413.91 2416.41 2418.22 2491.93 4746.70 4747.40 4753.63 4756.57 4772.30 4776.00 4852.10 4860.20 4860.73 4867.25 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813724D-57 -57.089523 -131.453484 Total V=0 0.129329D+14 13.111696 30.190796 Vib (Bot) 0.217029D-69 -69.663481 -160.406094 Vib (Bot) 1 0.947855D+00 -0.023258 -0.053554 Vib (Bot) 2 0.451267D+00 -0.345566 -0.795695 Vib (Bot) 3 0.419067D+00 -0.377716 -0.869724 Vib (Bot) 4 0.415516D+00 -0.381412 -0.878233 Vib (Bot) 5 0.331556D+00 -0.479444 -1.103960 Vib (Bot) 6 0.303409D+00 -0.517972 -1.192675 Vib (Bot) 7 0.266462D+00 -0.574365 -1.322523 Vib (V=0) 0.344935D+01 0.537737 1.238186 Vib (V=0) 1 0.157165D+01 0.196355 0.452125 Vib (V=0) 2 0.117353D+01 0.069494 0.160016 Vib (V=0) 3 0.115239D+01 0.061601 0.141841 Vib (V=0) 4 0.115012D+01 0.060743 0.139865 Vib (V=0) 5 0.109994D+01 0.041369 0.095256 Vib (V=0) 6 0.108486D+01 0.035372 0.081447 Vib (V=0) 7 0.106657D+01 0.027990 0.064448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108161 11.761976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026886 0.000016252 0.000011556 2 6 0.000014319 0.000004027 0.000009720 3 6 0.000020621 0.000016195 0.000020810 4 6 0.000005428 0.000012111 -0.000017656 5 6 0.000004286 -0.000018099 0.000002791 6 6 -0.000014447 0.000011931 0.000011698 7 1 -0.000012381 -0.000003503 0.000005748 8 1 0.000002105 0.000005652 0.000001460 9 1 -0.000006824 -0.000003519 -0.000004642 10 1 0.000005770 0.000004871 -0.000011272 11 1 0.000008633 -0.000015804 -0.000013786 12 1 -0.000032598 -0.000007879 0.000007923 13 1 0.000000759 -0.000003384 -0.000013659 14 1 -0.000004704 -0.000007625 -0.000033275 15 1 -0.000008351 0.000004742 0.000009584 16 1 -0.000009504 -0.000015969 0.000013001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033275 RMS 0.000013050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030779 RMS 0.000010770 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 --- -0.27706 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02691 0.02834 0.02949 Eigenvalues --- 0.03103 0.03642 0.03928 0.04885 0.05161 Eigenvalues --- 0.05728 0.07221 0.07925 0.08185 0.08290 Eigenvalues --- 0.08512 0.08843 0.09574 0.14241 0.14941 Eigenvalues --- 0.15545 0.16615 0.29218 0.38966 0.39052 Eigenvalues --- 0.39055 0.39119 0.39253 0.39437 0.39646 Eigenvalues --- 0.39760 0.39761 0.39919 0.46504 0.47691 Eigenvalues --- 0.53291 0.59827 Eigenvectors required to have negative eigenvalues: A10 A1 A16 A25 R10 1 0.25436 -0.25436 -0.25434 0.25434 -0.24271 R13 R5 R1 A20 A29 1 0.24271 0.24270 -0.24270 0.15541 -0.15541 Angle between quadratic step and forces= 53.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022249 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.69D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00002 0.00000 -0.00003 -0.00003 2.62534 R2 5.94630 0.00000 0.00000 0.00004 0.00004 5.94634 R3 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R4 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R5 2.62537 -0.00002 0.00000 -0.00003 -0.00003 2.62534 R6 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R7 5.94630 0.00000 0.00000 0.00004 0.00004 5.94634 R8 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R9 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R10 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R13 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R14 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 1.00765 0.00003 0.00000 0.00014 0.00014 1.00778 A2 2.07690 -0.00001 0.00000 0.00018 0.00018 2.07707 A3 2.07494 -0.00001 0.00000 -0.00020 -0.00020 2.07474 A4 2.45416 0.00000 0.00000 0.00017 0.00017 2.45433 A5 1.69491 -0.00003 0.00000 -0.00054 -0.00054 1.69437 A6 1.98634 0.00002 0.00000 0.00017 0.00017 1.98651 A7 2.10340 -0.00003 0.00000 -0.00026 -0.00026 2.10314 A8 2.06267 0.00001 0.00000 0.00016 0.00016 2.06283 A9 2.06267 0.00001 0.00000 0.00016 0.00016 2.06283 A10 1.00765 0.00003 0.00000 0.00014 0.00014 1.00778 A11 2.07690 -0.00001 0.00000 0.00018 0.00018 2.07707 A12 2.07494 -0.00001 0.00000 -0.00020 -0.00020 2.07474 A13 2.45416 0.00000 0.00000 0.00017 0.00017 2.45433 A14 1.69491 -0.00003 0.00000 -0.00054 -0.00054 1.69437 A15 1.98634 0.00002 0.00000 0.00017 0.00017 1.98651 A16 1.00778 0.00001 0.00000 0.00001 0.00001 1.00778 A17 1.69439 0.00000 0.00000 -0.00001 -0.00001 1.69437 A18 2.45452 -0.00001 0.00000 -0.00019 -0.00019 2.45433 A19 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A20 2.07719 -0.00001 0.00000 -0.00011 -0.00011 2.07707 A21 1.98631 0.00001 0.00000 0.00020 0.00020 1.98651 A22 2.10314 -0.00001 0.00000 0.00000 0.00000 2.10314 A23 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A24 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A25 1.00778 0.00001 0.00000 0.00001 0.00001 1.00778 A26 1.69439 0.00000 0.00000 -0.00001 -0.00001 1.69437 A27 2.45452 -0.00001 0.00000 -0.00019 -0.00019 2.45433 A28 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A29 2.07719 -0.00001 0.00000 -0.00011 -0.00011 2.07707 A30 1.98631 0.00001 0.00000 0.00020 0.00020 1.98651 D1 0.76316 -0.00001 0.00000 0.00000 0.00000 0.76316 D2 -2.02376 -0.00001 0.00000 -0.00020 -0.00020 -2.02396 D3 3.10252 0.00000 0.00000 0.00017 0.00017 3.10268 D4 0.31560 0.00000 0.00000 -0.00003 -0.00003 0.31556 D5 -0.62554 0.00001 0.00000 0.00051 0.00051 -0.62503 D6 2.87073 0.00001 0.00000 0.00031 0.00031 2.87103 D7 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D8 1.05069 0.00001 0.00000 -0.00005 -0.00005 1.05064 D9 -1.43536 0.00000 0.00000 -0.00016 -0.00016 -1.43552 D10 1.43595 -0.00001 0.00000 -0.00043 -0.00043 1.43552 D11 -0.65502 0.00000 0.00000 -0.00042 -0.00042 -0.65543 D12 -3.14107 -0.00001 0.00000 -0.00052 -0.00052 3.14159 D13 -1.05067 0.00000 0.00000 0.00003 0.00003 -1.05064 D14 3.14155 0.00001 0.00000 0.00004 0.00004 3.14159 D15 0.65550 0.00000 0.00000 -0.00006 -0.00006 0.65543 D16 -0.76316 0.00001 0.00000 0.00000 0.00000 -0.76316 D17 -3.10252 0.00000 0.00000 -0.00017 -0.00017 -3.10268 D18 0.62554 -0.00001 0.00000 -0.00051 -0.00051 0.62503 D19 2.02376 0.00001 0.00000 0.00020 0.00020 2.02396 D20 -0.31560 0.00000 0.00000 0.00003 0.00003 -0.31556 D21 -2.87073 -0.00001 0.00000 -0.00031 -0.00031 -2.87103 D22 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D23 -1.05069 -0.00001 0.00000 0.00005 0.00005 -1.05064 D24 1.43536 0.00000 0.00000 0.00016 0.00016 1.43552 D25 -1.43595 0.00001 0.00000 0.00043 0.00043 -1.43552 D26 0.65502 0.00000 0.00000 0.00042 0.00042 0.65543 D27 3.14107 0.00001 0.00000 0.00052 0.00052 -3.14159 D28 1.05067 0.00000 0.00000 -0.00003 -0.00003 1.05064 D29 -3.14155 -0.00001 0.00000 -0.00004 -0.00004 -3.14159 D30 -0.65550 0.00000 0.00000 0.00006 0.00006 -0.65543 D31 0.76303 0.00001 0.00000 0.00013 0.00013 0.76316 D32 -2.02392 0.00000 0.00000 -0.00004 -0.00004 -2.02396 D33 -0.62516 0.00000 0.00000 0.00013 0.00013 -0.62503 D34 2.87108 0.00000 0.00000 -0.00004 -0.00004 2.87103 D35 3.10274 0.00000 0.00000 -0.00006 -0.00006 3.10268 D36 0.31579 0.00000 0.00000 -0.00023 -0.00023 0.31556 D37 -0.76303 -0.00001 0.00000 -0.00013 -0.00013 -0.76316 D38 0.62516 0.00000 0.00000 -0.00013 -0.00013 0.62503 D39 -3.10274 0.00000 0.00000 0.00006 0.00006 -3.10268 D40 2.02392 0.00000 0.00000 0.00004 0.00004 2.02396 D41 -2.87108 0.00000 0.00000 0.00004 0.00004 -2.87103 D42 -0.31579 0.00000 0.00000 0.00023 0.00023 -0.31556 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-5.681138D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1466 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7339 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9975 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8853 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6131 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.1115 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8088 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5161 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1824 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1824 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7339 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9975 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8853 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6131 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1115 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8088 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7414 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0812 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6337 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8752 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0142 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8073 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.501 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1899 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1899 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7414 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0812 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6337 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8752 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0142 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8073 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7256 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9532 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7611 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0823 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8407 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4806 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0036 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2403 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2739 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5298 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0299 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1988 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.9976 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5573 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7256 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7611 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8407 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9532 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0823 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4806 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0036 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2403 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2739 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5298 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -180.0299 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1988 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -179.9976 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5573 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7185 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9618 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8191 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5006 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.774 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0936 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7185 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8191 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.774 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9618 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5006 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RHF|3-21G|C6H10|OI513|09-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,2.0212773879,1.1422129304,-0.2848498374|C,1.63 71006388,1.7269271746,0.9154120684|C,0.6686942365,1.1299173045,1.71283 25469|C,0.3585558748,1.3721624901,-1.4091096569|C,-0.6099148373,0.7750 561613,-0.6118472937|C,-0.9939214502,1.3598678262,0.5884164281|H,2.747 0008409,1.6439870362,-0.9007751763|H,1.8369203347,2.77451041,1.0571530 417|H,-0.809864257,-0.2724856724,-0.7536758451|H,-1.035969556,2.431318 74,0.6533607172|H,-1.719804972,0.8585647281,1.2045098577|H,2.063883211 6,0.0707944994,-0.3499051028|H,0.3634545623,1.6223194638,2.6195765357| H,0.630236679,0.0577619687,1.7675029251|H,0.3971173176,2.4443461832,-1 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THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 20:00:29 2015.